Entering Gaussian System, Link 0=g03 Initial command: /opt/g03/l1.exe /SCRATCH/cuigl/Gau-3005.inp -scrdir=/SCRATCH/cuigl/ Entering Link 1 = /opt/g03/l1.exe PID= 3006. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.04 2-Jun-2003 4-May-2004 ********************************************* %chk=fpph-esp ---------------------------------- #rhf 6-31g* opt pop=mk iop(6/33=2) ---------------------------------- 1/18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1,33=2/1,2; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,15=8,19=2,20=1,28=1,33=2/1,2; 99/9=1/99; ------------------------------------------ methyl-diphosphate opt and esp calculation ------------------------------------------ Symbolic Z-matrix: Charge = -3 Multiplicity = 1 C -1.184 2.10799 -0.04095 H -1.39707 2.96905 -0.68271 H -0.10723 1.96034 0.05846 H -1.61763 2.30052 0.94168 O -1.80239 0.95018 -0.64106 O -1.94994 -0.45562 1.44135 O 2.35717 -0.84224 1.14705 O -2.04632 -1.52697 -0.87733 O 1.70514 1.44124 0.23815 O 0.12127 -0.5198 -0.02243 O 2.27892 -0.44436 -1.36519 P -1.4398 -0.51655 0.03744 P 1.76748 -0.06327 0.00016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 estimate D2E/DX2 ! ! R2 R(1,3) 1.0914 estimate D2E/DX2 ! ! R3 R(1,4) 1.0912 estimate D2E/DX2 ! ! R4 R(1,5) 1.4433 estimate D2E/DX2 ! ! R5 R(5,12) 1.6562 estimate D2E/DX2 ! ! R6 R(6,12) 1.495 estimate D2E/DX2 ! ! R7 R(7,13) 1.5066 estimate D2E/DX2 ! ! R8 R(8,12) 1.4918 estimate D2E/DX2 ! ! R9 R(9,13) 1.5245 estimate D2E/DX2 ! ! R10 R(10,12) 1.5622 estimate D2E/DX2 ! ! R11 R(10,13) 1.7085 estimate D2E/DX2 ! ! R12 R(11,13) 1.507 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5976 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1653 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.6865 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5065 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.6134 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.2249 estimate D2E/DX2 ! ! A7 A(1,5,12) 116.5057 estimate D2E/DX2 ! ! A8 A(12,10,13) 164.1071 estimate D2E/DX2 ! ! A9 A(5,12,6) 105.8968 estimate D2E/DX2 ! ! A10 A(5,12,8) 105.0461 estimate D2E/DX2 ! ! A11 A(5,12,10) 101.8239 estimate D2E/DX2 ! ! A12 A(6,12,8) 117.6911 estimate D2E/DX2 ! ! A13 A(6,12,10) 112.1518 estimate D2E/DX2 ! ! A14 A(8,12,10) 112.4174 estimate D2E/DX2 ! ! A15 A(7,13,9) 114.043 estimate D2E/DX2 ! ! A16 A(7,13,10) 104.4208 estimate D2E/DX2 ! ! A17 A(7,13,11) 115.2209 estimate D2E/DX2 ! ! A18 A(9,13,10) 103.0837 estimate D2E/DX2 ! ! A19 A(9,13,11) 113.884 estimate D2E/DX2 ! ! A20 A(10,13,11) 104.3274 estimate D2E/DX2 ! ! D1 D(2,1,5,12) 171.6857 estimate D2E/DX2 ! ! D2 D(3,1,5,12) 50.7245 estimate D2E/DX2 ! ! D3 D(4,1,5,12) -70.5256 estimate D2E/DX2 ! ! D4 D(1,5,12,6) 62.3656 estimate D2E/DX2 ! ! D5 D(1,5,12,8) -172.4021 estimate D2E/DX2 ! ! D6 D(1,5,12,10) -55.0327 estimate D2E/DX2 ! ! D7 D(13,10,12,5) 35.8144 estimate D2E/DX2 ! ! D8 D(13,10,12,6) -76.9767 estimate D2E/DX2 ! ! D9 D(13,10,12,8) 147.7315 estimate D2E/DX2 ! ! D10 D(12,10,13,7) 117.7521 estimate D2E/DX2 ! ! D11 D(12,10,13,9) -1.697 estimate D2E/DX2 ! ! D12 D(12,10,13,11) -120.931 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 54 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184004 2.107994 -0.040949 2 1 0 -1.397072 2.969053 -0.682706 3 1 0 -0.107230 1.960337 0.058463 4 1 0 -1.617627 2.300516 0.941683 5 8 0 -1.802390 0.950176 -0.641056 6 8 0 -1.949941 -0.455615 1.441349 7 8 0 2.357169 -0.842237 1.147046 8 8 0 -2.046320 -1.526971 -0.877330 9 8 0 1.705137 1.441239 0.238148 10 8 0 0.121274 -0.519799 -0.022429 11 8 0 2.278921 -0.444357 -1.365189 12 15 0 -1.439799 -0.516553 0.037439 13 15 0 1.767476 -0.063270 0.000157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094839 0.000000 3 H 1.091388 1.797368 0.000000 4 H 1.091173 1.770374 1.782442 0.000000 5 O 1.443285 2.059583 2.093638 2.088688 0.000000 6 O 3.058751 4.067631 3.338380 2.820701 2.516829 7 O 4.759738 5.654047 3.887505 5.071299 4.869495 8 O 3.828328 4.546827 4.098426 4.259371 2.500317 9 O 2.978186 3.578532 1.893786 3.503438 3.649231 10 O 2.934176 3.861791 2.491953 3.450720 2.498802 11 O 4.501106 5.062615 3.674650 5.295193 4.373350 12 P 2.638148 3.559478 2.812680 2.963977 1.656237 13 P 3.664330 4.435724 2.759150 4.234723 3.765922 6 7 8 9 10 6 O 0.000000 7 O 4.334430 0.000000 8 O 2.556045 4.894658 0.000000 9 O 4.290145 2.542736 4.912025 0.000000 10 O 2.537065 2.543789 2.538447 2.534204 0.000000 11 O 5.075437 2.544751 4.485284 2.540746 2.542467 12 P 1.494965 3.969164 1.491849 3.709967 1.562224 13 P 4.006265 1.506613 4.178211 1.524491 1.708482 11 12 13 11 O 0.000000 12 P 3.975105 0.000000 13 P 1.506975 3.239362 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184004 2.107994 -0.040949 2 1 0 -1.397072 2.969053 -0.682706 3 1 0 -0.107230 1.960337 0.058463 4 1 0 -1.617627 2.300516 0.941683 5 8 0 -1.802390 0.950176 -0.641056 6 8 0 -1.949941 -0.455615 1.441349 7 8 0 2.357169 -0.842237 1.147046 8 8 0 -2.046320 -1.526971 -0.877330 9 8 0 1.705137 1.441239 0.238148 10 8 0 0.121274 -0.519799 -0.022429 11 8 0 2.278921 -0.444357 -1.365189 12 15 0 -1.439799 -0.516553 0.037439 13 15 0 1.767476 -0.063270 0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324611 0.7363909 0.6585786 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 831.6874038589 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.97663316 A.U. after 13 cycles Convg = 0.7138D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.59643 -79.54038 -20.11934 -20.06305 -20.02352 Alpha occ. eigenvalues -- -20.01805 -19.97627 -19.97222 -19.97185 -10.85063 Alpha occ. eigenvalues -- -7.11655 -7.06010 -5.01600 -5.01496 -5.01419 Alpha occ. eigenvalues -- -4.95992 -4.95766 -4.95760 -0.93614 -0.87098 Alpha occ. eigenvalues -- -0.82168 -0.78510 -0.77436 -0.72246 -0.72070 Alpha occ. eigenvalues -- -0.50937 -0.33380 -0.25057 -0.20480 -0.19478 Alpha occ. eigenvalues -- -0.15099 -0.13244 -0.11511 -0.09125 -0.07181 Alpha occ. eigenvalues -- -0.05847 -0.03042 -0.02293 -0.02159 -0.01115 Alpha occ. eigenvalues -- 0.00784 0.03802 0.04070 0.04581 0.04645 Alpha occ. eigenvalues -- 0.05886 0.09691 0.09718 0.12253 Alpha virt. eigenvalues -- 0.64931 0.69837 0.71418 0.75480 0.77192 Alpha virt. eigenvalues -- 0.81470 0.82496 0.84753 0.85423 0.86747 Alpha virt. eigenvalues -- 0.88571 0.90993 0.95439 1.01108 1.06701 Alpha virt. eigenvalues -- 1.08317 1.11137 1.14119 1.14547 1.17652 Alpha virt. eigenvalues -- 1.19328 1.23088 1.26654 1.39659 1.42641 Alpha virt. eigenvalues -- 1.46436 1.47667 1.50472 1.53154 1.54334 Alpha virt. eigenvalues -- 1.56056 1.57313 1.57783 1.58601 1.65097 Alpha virt. eigenvalues -- 1.68791 1.72193 1.73753 1.75350 1.79367 Alpha virt. eigenvalues -- 1.80953 1.82371 1.83721 1.85116 1.85561 Alpha virt. eigenvalues -- 1.87083 1.88150 1.90937 1.92551 1.97580 Alpha virt. eigenvalues -- 1.99854 2.02052 2.03477 2.04257 2.06584 Alpha virt. eigenvalues -- 2.08683 2.11488 2.12099 2.13547 2.18401 Alpha virt. eigenvalues -- 2.22663 2.24059 2.25448 2.32116 2.37316 Alpha virt. eigenvalues -- 2.38065 2.44154 2.54727 2.56690 2.59472 Alpha virt. eigenvalues -- 2.60414 2.61894 2.62224 2.62392 2.63471 Alpha virt. eigenvalues -- 2.64930 2.64964 2.66112 2.67254 2.67451 Alpha virt. eigenvalues -- 2.69576 2.72355 2.78619 2.81401 2.82877 Alpha virt. eigenvalues -- 2.87529 2.91976 2.92783 2.94430 2.99738 Alpha virt. eigenvalues -- 3.05045 3.13035 3.14509 3.16111 3.17690 Alpha virt. eigenvalues -- 3.20319 3.22679 3.33657 3.52416 3.56871 Alpha virt. eigenvalues -- 3.62316 3.70906 3.72198 3.73596 3.79279 Alpha virt. eigenvalues -- 4.35739 4.40513 4.62177 4.66358 4.70843 Alpha virt. eigenvalues -- 4.72971 4.81576 4.88251 4.97456 5.15704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966080 0.350763 0.345454 0.364248 0.212353 -0.001979 2 H 0.350763 0.753752 -0.026103 -0.056629 -0.042415 0.000070 3 H 0.345454 -0.026103 0.375754 -0.028206 -0.024246 -0.000727 4 H 0.364248 -0.056629 -0.028206 0.686964 -0.042173 0.006638 5 O 0.212353 -0.042415 -0.024246 -0.042173 8.544027 -0.042671 6 O -0.001979 0.000070 -0.000727 0.006638 -0.042671 8.442179 7 O -0.000038 0.000000 -0.000088 0.000002 -0.000002 -0.000006 8 O 0.000694 -0.000046 -0.000047 -0.000065 -0.040872 -0.040578 9 O -0.039466 0.000741 0.056905 0.000787 0.000488 -0.000013 10 O 0.001960 0.000036 0.004229 -0.000347 -0.038127 -0.037896 11 O 0.000008 0.000000 -0.000392 -0.000001 -0.000020 -0.000001 12 P -0.015020 0.001176 -0.004790 -0.005114 0.234029 0.580120 13 P -0.002645 0.000041 -0.007494 0.000647 0.003386 -0.000943 7 8 9 10 11 12 1 C -0.000038 0.000694 -0.039466 0.001960 0.000008 -0.015020 2 H 0.000000 -0.000046 0.000741 0.000036 0.000000 0.001176 3 H -0.000088 -0.000047 0.056905 0.004229 -0.000392 -0.004790 4 H 0.000002 -0.000065 0.000787 -0.000347 -0.000001 -0.005114 5 O -0.000002 -0.040872 0.000488 -0.038127 -0.000020 0.234029 6 O -0.000006 -0.040578 -0.000013 -0.037896 -0.000001 0.580120 7 O 8.500407 -0.000001 -0.045492 -0.036174 -0.045767 -0.001546 8 O -0.000001 8.405353 -0.000002 -0.037729 -0.000001 0.592976 9 O -0.045492 -0.000002 8.577313 -0.037517 -0.046173 0.000375 10 O -0.036174 -0.037729 -0.037517 8.598591 -0.036497 0.336122 11 O -0.045767 -0.000001 -0.046173 -0.036497 8.500619 -0.001057 12 P -0.001546 0.592976 0.000375 0.336122 -0.001057 11.749727 13 P 0.554537 -0.002372 0.487203 0.145465 0.555192 -0.003245 13 1 C -0.002645 2 H 0.000041 3 H -0.007494 4 H 0.000647 5 O 0.003386 6 O -0.000943 7 O 0.554537 8 O -0.002372 9 O 0.487203 10 O 0.145465 11 O 0.555192 12 P -0.003245 13 P 11.811402 Mulliken atomic charges: 1 1 C -0.182412 2 H 0.018613 3 H 0.309750 4 H 0.073248 5 O -0.763757 6 O -0.904195 7 O -0.925832 8 O -0.877311 9 O -0.955149 10 O -0.862115 11 O -0.925911 12 P 1.536245 13 P 1.458824 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.219200 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.763757 6 O -0.904195 7 O -0.925832 8 O -0.877311 9 O -0.955149 10 O -0.862115 11 O -0.925911 12 P 1.536245 13 P 1.458824 Sum of Mulliken charges= -3.00000 Entering OneElI... OneElI was handed 6248092 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6150206 working-precision words and 1043 shell-pairs Electronic moments (au): -98.00000000 -1.87328772 1.68135168 -0.13686650 -1144.87245156 -436.84234086 -264.66478683 -4.57634697 0.56333754 -0.80716095 -622.89739891 -651.25724436 -66.45785513 454.73488912 392.23398502 1.15643562 -53.93774636 188.65094785 88.47545567 39.58989878 -18836.63697397 -5885.97194559 -2038.11920290 99.54899906 -11.80879035 511.30808264 -185.24530296 717.23576926 66.76922012 -4636.70717278 -4172.58579331 -966.72422697 0.77437016 -782.20861276 165.75790855 Electronic spatial extent (au): = 1846.3796 Nuclear moments (au): 95.00000000 0.00000000 0.00000000 0.00000000 1036.42286164 365.12263697 190.50175667 0.00000000 0.00011894 0.00004372 577.40184510 640.96492293 59.31259721 -454.60832573 -352.35882244 -3.00723512 43.87407679 -170.38724217 -81.59692721 -33.89512355 14079.30288742 4206.11495193 1062.08905015 -88.22680480 21.22494830 -579.17948479 157.64154368 -644.10477489 -59.43167189 3480.51141918 3062.93827130 522.78923001 -3.76990105 710.77353606 -149.81864183 Total moments (au): -3.00000000 -1.87328772 1.68135168 -0.13686650 -108.44958992 -71.71970390 -74.16303016 -4.57634697 0.56345648 -0.80711723 -45.49555381 -10.29232143 -7.14525792 0.12656340 39.87516258 -1.85079950 -10.06366957 18.26370569 6.87852846 5.69477522 -4757.33408655 -1679.85699367 -976.03015275 11.32219425 9.41615796 -67.87140215 -27.60375928 73.13099437 7.33754823 -1156.19575360 -1109.64752201 -443.93499695 -2.99553089 -71.43507670 15.93926671 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7614 Y= 4.2736 Z= -0.3479 Tot= 6.4075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.8684 YY= -96.4655 ZZ= -99.7518 XY= -6.1553 XZ= 0.7579 YZ= -1.0856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8398 YY= 17.5631 ZZ= 14.2767 XY= -6.1553 XZ= 0.7579 YZ= -1.0856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.3820 YYY= -7.3257 ZZZ= -5.0857 XYY= 0.0901 XXY= 28.3816 XXZ= -1.3173 XZZ= -7.1629 YZZ= 12.9994 YYZ= 4.8959 XYZ= 4.0533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1791.8400 YYYY= -632.7146 ZZZZ= -367.6197 XXXY= 4.2645 XXXZ= 3.5466 YYYX= -25.5636 YYYZ= -10.3969 ZZZX= 27.5446 ZZZY= 2.7637 XXYY= -435.4787 XXZZ= -417.9464 YYZZ= -167.2072 XXYZ= -1.1283 YYXZ= -26.9059 ZZXY= 6.0035 N-N= 8.316874038589D+02 E-N=-4.673405881081D+03 KE= 1.243088461281D+03 Entering OneElI... OneElI was handed 6193811 working-precision words. Calculate electrostatic properties NBasis = 164 MinDer = 0 MaxDer = 0 NGrid = 13 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6100790 working-precision words and 1002 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.313652 -0.292634 -0.021018 2 Atom 0.147429 -0.141807 -0.005622 3 Atom -0.218335 0.098962 0.119373 4 Atom 0.086604 0.130032 -0.216636 5 Atom 0.888330 -1.529156 0.640825 6 Atom 0.303526 0.398460 -0.701986 7 Atom 0.124957 0.171511 -0.296468 8 Atom 0.225726 -0.229939 0.004212 9 Atom 0.357812 -0.936284 0.578472 10 Atom -1.492111 0.630817 0.861293 11 Atom 0.182069 0.476305 -0.658373 12 Atom -0.265375 -0.318901 0.584276 13 Atom -1.090754 0.404713 0.686042 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.186546 -0.059565 -0.121210 2 Atom 0.068676 -0.058523 0.210378 3 Atom 0.030961 -0.031588 -0.001439 4 Atom 0.031217 0.168823 -0.085150 5 Atom -0.583221 -0.722084 -0.328142 6 Atom 0.071167 0.498888 -0.053184 7 Atom 0.244346 -0.476682 0.585425 8 Atom -0.364501 -0.437107 -0.533464 9 Atom 0.031813 -0.006068 -0.241272 10 Atom -0.245839 0.047645 0.029179 11 Atom 0.068456 0.481617 -0.329311 12 Atom 0.351765 -0.094068 0.554047 13 Atom -0.500964 -0.021435 -0.033889 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3930 -52.734 -18.817 -17.590 0.2668 0.9029 0.3370 1 C(13) Bbb 0.0249 3.343 1.193 1.115 -0.0274 -0.3424 0.9392 Bcc 0.3681 49.392 17.624 16.475 0.9634 -0.2598 -0.0666 Baa -0.3124 -166.704 -59.484 -55.606 -0.1920 0.7919 -0.5796 2 H(1) Bbb 0.1451 77.415 27.624 25.823 0.3163 0.6091 0.7273 Bcc 0.1673 89.289 31.860 29.783 0.9290 -0.0437 -0.3674 Baa -0.2242 -119.612 -42.681 -39.898 0.9914 -0.0946 0.0908 3 H(1) Bbb 0.1010 53.899 19.233 17.979 0.0744 0.9760 0.2046 Bcc 0.1232 65.713 23.448 21.919 -0.1079 -0.1960 0.9746 Baa -0.3105 -165.677 -59.118 -55.264 -0.3966 0.2012 0.8957 4 H(1) Bbb 0.1463 78.046 27.849 26.033 0.4064 0.9133 -0.0252 Bcc 0.1642 87.631 31.269 29.231 0.8231 -0.3540 0.4440 Baa -1.7647 127.691 45.563 42.593 0.2636 0.9420 0.2076 5 O(17) Bbb 0.2477 -17.927 -6.397 -5.980 0.5618 -0.3249 0.7608 Bcc 1.5169 -109.764 -39.167 -36.613 0.7842 -0.0839 -0.6149 Baa -0.9120 65.988 23.546 22.011 -0.3820 0.0582 0.9223 6 O(17) Bbb 0.3861 -27.937 -9.969 -9.319 -0.2996 0.9363 -0.1832 Bcc 0.5259 -38.051 -13.578 -12.692 0.8742 0.3463 0.3402 Baa -0.9553 69.126 24.666 23.058 0.4424 -0.4871 0.7530 7 O(17) Bbb 0.3697 -26.752 -9.546 -8.923 0.8582 0.4737 -0.1978 Bcc 0.5856 -42.374 -15.120 -14.134 -0.2603 0.7337 0.6276 Baa -0.9305 67.328 24.024 22.458 0.4372 0.6777 0.5912 8 O(17) Bbb 0.3599 -26.043 -9.293 -8.687 -0.5245 0.7262 -0.4445 Bcc 0.5706 -41.286 -14.732 -13.771 0.7306 0.1158 -0.6729 Baa -0.9745 70.513 25.161 23.521 -0.0229 0.9879 0.1534 9 O(17) Bbb 0.3581 -25.908 -9.245 -8.642 0.9988 0.0161 0.0452 Bcc 0.6164 -44.605 -15.916 -14.878 -0.0421 -0.1543 0.9871 Baa -1.5213 110.079 39.279 36.718 0.9933 0.1138 -0.0213 10 O(17) Bbb 0.6562 -47.483 -16.943 -15.839 -0.1154 0.9868 -0.1136 Bcc 0.8651 -62.596 -22.336 -20.880 0.0081 0.1153 0.9933 Baa -0.9529 68.949 24.603 22.999 -0.3921 0.2243 0.8921 11 O(17) Bbb 0.3723 -26.936 -9.611 -8.985 0.8838 0.3608 0.2977 Bcc 0.5806 -42.013 -14.991 -14.014 -0.2551 0.9053 -0.3398 Baa -0.8161 -176.420 -62.951 -58.847 -0.5468 0.7653 -0.3395 12 P(31) Bbb -0.0356 -7.703 -2.749 -2.569 0.8348 0.4674 -0.2910 Bcc 0.8517 184.123 65.699 61.417 0.0641 0.4426 0.8944 Baa -1.2435 -268.833 -95.926 -89.673 0.9566 0.2911 0.0157 13 P(31) Bbb 0.5519 119.317 42.575 39.800 -0.2886 0.9382 0.1909 Bcc 0.6916 149.516 53.351 49.873 0.0408 -0.1872 0.9815 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 21:09:56 2004, MaxMem= 6291456 cpu: 0.3 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 8 1.40 7 8 1.40 8 8 1.40 9 8 1.40 10 8 1.40 11 8 1.40 12 15 1.80 13 15 1.80 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -1.184004 2.107994 -0.040949 Atomic Center 2 is at -1.397072 2.969053 -0.682706 Atomic Center 3 is at -0.107230 1.960337 0.058463 Atomic Center 4 is at -1.617627 2.300516 0.941683 Atomic Center 5 is at -1.802390 0.950176 -0.641056 Atomic Center 6 is at -1.949941 -0.455615 1.441349 Atomic Center 7 is at 2.357169 -0.842237 1.147046 Atomic Center 8 is at -2.046320 -1.526971 -0.877330 Atomic Center 9 is at 1.705137 1.441239 0.238148 Atomic Center 10 is at 0.121274 -0.519799 -0.022429 Atomic Center 11 is at 2.278921 -0.444357 -1.365189 Atomic Center 12 is at -1.439799 -0.516553 0.037439 Atomic Center 13 is at 1.767476 -0.063270 0.000157 ESP Fit Center 14 is at -0.134004 2.107994 1.777704 ESP Fit Center 15 is at -0.659004 1.198667 1.777704 ESP Fit Center 16 is at -0.428508 3.762299 1.009051 ESP Fit Center 17 is at 0.008932 3.836260 -0.040949 ESP Fit Center 18 is at -3.222982 2.610557 -0.040949 ESP Fit Center 19 is at -0.134004 2.107994 -1.859602 ESP Fit Center 20 is at -1.184004 2.107994 -2.140949 ESP Fit Center 21 is at -0.173106 3.996083 -0.163557 ESP Fit Center 22 is at -1.119622 4.542554 -0.163557 ESP Fit Center 23 is at -2.195960 4.352766 -0.163557 ESP Fit Center 24 is at -2.898490 3.515524 -0.163557 ESP Fit Center 25 is at -0.173106 3.996083 -1.201855 ESP Fit Center 26 is at -1.119622 4.542554 -1.201855 ESP Fit Center 27 is at -2.195960 4.352766 -1.201855 ESP Fit Center 28 is at -2.898490 3.515524 -1.201855 ESP Fit Center 29 is at -0.409593 2.969053 -2.041855 ESP Fit Center 30 is at -1.091924 3.908201 -2.041855 ESP Fit Center 31 is at -2.195960 3.549478 -2.041855 ESP Fit Center 32 is at -2.195960 2.388627 -2.041855 ESP Fit Center 33 is at -1.397072 2.969053 -2.362706 ESP Fit Center 34 is at 0.197918 2.899485 1.417612 ESP Fit Center 35 is at -1.617627 2.300516 2.621683 ESP Fit Center 36 is at -0.630148 2.300516 2.300832 ESP Fit Center 37 is at -1.312479 3.239664 2.300832 ESP Fit Center 38 is at -2.416515 2.880941 2.300832 ESP Fit Center 39 is at -2.416515 1.720090 2.300832 ESP Fit Center 40 is at -1.312479 1.361367 2.300832 ESP Fit Center 41 is at -1.340176 3.874017 1.460832 ESP Fit Center 42 is at -2.416515 3.684229 1.460832 ESP Fit Center 43 is at -3.119045 2.846987 1.460832 ESP Fit Center 44 is at -3.119045 1.754045 1.460832 ESP Fit Center 45 is at -3.119045 2.846987 0.422534 ESP Fit Center 46 is at -3.499800 0.950176 0.338944 ESP Fit Center 47 is at -3.499800 1.930176 -0.641056 ESP Fit Center 48 is at -3.762390 0.950176 -0.641056 ESP Fit Center 49 is at -0.104980 0.950176 -1.621056 ESP Fit Center 50 is at -3.175623 1.947888 -1.621056 ESP Fit Center 51 is at -3.499800 0.950176 -1.621056 ESP Fit Center 52 is at -0.822390 0.950176 -2.338466 ESP Fit Center 53 is at -1.312390 1.798881 -2.338466 ESP Fit Center 54 is at -2.292390 1.798881 -2.338466 ESP Fit Center 55 is at -2.782390 0.950176 -2.338466 ESP Fit Center 56 is at -2.292390 0.101471 -2.338466 ESP Fit Center 57 is at -1.802390 0.950176 -2.601056 ESP Fit Center 58 is at -1.949941 -0.455615 3.401349 ESP Fit Center 59 is at -0.969941 -0.455615 3.138759 ESP Fit Center 60 is at -1.459941 0.393090 3.138759 ESP Fit Center 61 is at -2.439941 0.393090 3.138759 ESP Fit Center 62 is at -2.929941 -0.455615 3.138759 ESP Fit Center 63 is at -2.439941 -1.304320 3.138759 ESP Fit Center 64 is at -1.459941 -1.304320 3.138759 ESP Fit Center 65 is at -0.252531 -0.455615 2.421349 ESP Fit Center 66 is at -0.576708 0.542097 2.421349 ESP Fit Center 67 is at -1.425413 1.158717 2.421349 ESP Fit Center 68 is at -2.474469 1.158717 2.421349 ESP Fit Center 69 is at -3.323174 0.542097 2.421349 ESP Fit Center 70 is at -3.647351 -0.455615 2.421349 ESP Fit Center 71 is at -3.323174 -1.453328 2.421349 ESP Fit Center 72 is at -2.474469 -2.069948 2.421349 ESP Fit Center 73 is at -1.425413 -2.069948 2.421349 ESP Fit Center 74 is at -0.576708 -1.453328 2.421349 ESP Fit Center 75 is at -2.929941 1.241795 1.441349 ESP Fit Center 76 is at -3.647351 0.524385 1.441349 ESP Fit Center 77 is at -3.909941 -0.455615 1.441349 ESP Fit Center 78 is at -3.647351 -1.435615 1.441349 ESP Fit Center 79 is at -2.929941 -2.153025 1.441349 ESP Fit Center 80 is at 2.357169 -0.842237 3.107046 ESP Fit Center 81 is at 3.337169 -0.842237 2.844456 ESP Fit Center 82 is at 2.847169 0.006468 2.844456 ESP Fit Center 83 is at 1.867169 0.006468 2.844456 ESP Fit Center 84 is at 1.377169 -0.842237 2.844456 ESP Fit Center 85 is at 1.867169 -1.690942 2.844456 ESP Fit Center 86 is at 2.847169 -1.690942 2.844456 ESP Fit Center 87 is at 4.054579 -0.842237 2.127046 ESP Fit Center 88 is at 3.730402 0.155475 2.127046 ESP Fit Center 89 is at 2.881698 0.772096 2.127046 ESP Fit Center 90 is at 0.659759 -0.842237 2.127046 ESP Fit Center 91 is at 0.983936 -1.839949 2.127046 ESP Fit Center 92 is at 1.832641 -2.456570 2.127046 ESP Fit Center 93 is at 2.881698 -2.456570 2.127046 ESP Fit Center 94 is at 3.730402 -1.839949 2.127046 ESP Fit Center 95 is at 4.317169 -0.842237 1.147046 ESP Fit Center 96 is at 4.054579 0.137763 1.147046 ESP Fit Center 97 is at 1.377169 -2.539647 1.147046 ESP Fit Center 98 is at 2.357169 -2.802237 1.147046 ESP Fit Center 99 is at 3.337169 -2.539647 1.147046 ESP Fit Center 100 is at 4.054579 -1.822237 1.147046 ESP Fit Center 101 is at 2.881698 -2.456570 0.167046 ESP Fit Center 102 is at 3.730402 -1.839949 0.167046 ESP Fit Center 103 is at -3.419553 -2.524684 0.102670 ESP Fit Center 104 is at -2.570848 -3.141304 0.102670 ESP Fit Center 105 is at -1.521791 -3.141304 0.102670 ESP Fit Center 106 is at -4.006320 -1.526971 -0.877330 ESP Fit Center 107 is at -3.743730 -2.506971 -0.877330 ESP Fit Center 108 is at -3.026320 -3.224381 -0.877330 ESP Fit Center 109 is at -2.046320 -3.486971 -0.877330 ESP Fit Center 110 is at -1.066320 -3.224381 -0.877330 ESP Fit Center 111 is at -3.419553 -0.529259 -1.857330 ESP Fit Center 112 is at -3.743730 -1.526971 -1.857330 ESP Fit Center 113 is at -3.419553 -2.524684 -1.857330 ESP Fit Center 114 is at -2.570848 -3.141304 -1.857330 ESP Fit Center 115 is at -1.521791 -3.141304 -1.857330 ESP Fit Center 116 is at -0.673087 -2.524684 -1.857330 ESP Fit Center 117 is at -1.066320 -1.526971 -2.574740 ESP Fit Center 118 is at -1.556320 -0.678266 -2.574740 ESP Fit Center 119 is at -2.536320 -0.678266 -2.574740 ESP Fit Center 120 is at -3.026320 -1.526971 -2.574740 ESP Fit Center 121 is at -2.536320 -2.375676 -2.574740 ESP Fit Center 122 is at -1.556320 -2.375676 -2.574740 ESP Fit Center 123 is at -2.046320 -1.526971 -2.837330 ESP Fit Center 124 is at 1.705137 1.441239 2.198148 ESP Fit Center 125 is at 2.685137 1.441239 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Fit Center 667 is at -0.876412 3.870863 -2.845031 ESP Fit Center 668 is at -1.917733 3.870863 -2.845031 ESP Fit Center 669 is at -2.438393 2.969053 -2.845031 ESP Fit Center 670 is at -1.397072 2.969053 -3.082706 ESP Fit Center 671 is at -1.617627 2.300516 3.341683 ESP Fit Center 672 is at -0.576306 2.300516 3.104008 ESP Fit Center 673 is at -1.096967 3.202326 3.104008 ESP Fit Center 674 is at -2.138288 3.202326 3.104008 ESP Fit Center 675 is at -2.658948 2.300516 3.104008 ESP Fit Center 676 is at -0.838144 4.007345 2.438059 ESP Fit Center 677 is at -1.884666 4.157812 2.438059 ESP Fit Center 678 is at -2.846405 3.718601 2.438059 ESP Fit Center 679 is at -3.418016 2.829157 2.438059 ESP Fit Center 680 is at -3.418016 1.771874 2.438059 ESP Fit Center 681 is at -2.138288 4.581678 1.475733 ESP Fit Center 682 is at -3.076485 4.129866 1.475733 ESP Fit Center 683 is at -3.725738 3.315729 1.475733 ESP Fit Center 684 is at -3.957454 2.300516 1.475733 ESP Fit Center 685 is at -4.182998 2.424186 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is at 0.029958 -0.455615 3.421248 ESP Fit Center 705 is at -0.235298 0.534334 3.421248 ESP Fit Center 706 is at -0.959991 1.259028 3.421248 ESP Fit Center 707 is at -1.949941 1.524284 3.421248 ESP Fit Center 708 is at -2.939890 1.259028 3.421248 ESP Fit Center 709 is at -3.664584 0.534334 3.421248 ESP Fit Center 710 is at -3.929840 -0.455615 3.421248 ESP Fit Center 711 is at -3.664584 -1.445565 3.421248 ESP Fit Center 712 is at -2.939890 -2.170258 3.421248 ESP Fit Center 713 is at -1.949941 -2.435514 3.421248 ESP Fit Center 714 is at -0.959991 -2.170258 3.421248 ESP Fit Center 715 is at -0.235298 -1.445565 3.421248 ESP Fit Center 716 is at -4.042757 1.064904 2.512863 ESP Fit Center 717 is at -4.480275 0.082224 2.512863 ESP Fit Center 718 is at -4.480275 -0.993454 2.512863 ESP Fit Center 719 is at -4.042757 -1.976135 2.512863 ESP Fit Center 720 is at -3.243372 -2.695904 2.512863 ESP Fit Center 721 is at -2.220342 -3.028307 2.512863 ESP Fit Center 722 is at 2.357169 -0.842237 3.947046 ESP Fit Center 723 is at 3.428683 -0.842237 3.733909 ESP Fit Center 724 is at 2.892926 0.085721 3.733909 ESP Fit Center 725 is at 1.821412 0.085721 3.733909 ESP Fit Center 726 is at 1.285655 -0.842237 3.733909 ESP Fit Center 727 is at 1.821412 -1.770195 3.733909 ESP Fit Center 728 is at 2.892926 -1.770195 3.733909 ESP Fit Center 729 is at 4.337068 -0.842237 3.126945 ESP Fit Center 730 is at 4.071812 0.147713 3.126945 ESP Fit Center 731 is at 3.347119 0.872406 3.126945 ESP Fit Center 732 is at 0.642526 -1.832186 3.126945 ESP Fit Center 733 is at 1.367220 -2.556880 3.126945 ESP Fit Center 734 is at 2.357169 -2.822136 3.126945 ESP Fit Center 735 is at 3.347119 -2.556880 3.126945 ESP Fit Center 736 is at 4.071812 -1.832186 3.126945 ESP Fit Center 737 is at 4.944032 -0.842237 2.218560 ESP Fit Center 738 is at 4.720386 0.209935 2.218560 ESP Fit Center 739 is at 1.063738 -3.082526 2.218560 ESP Fit Center 740 is at 2.086768 -3.414929 2.218560 ESP Fit Center 741 is at 3.156554 -3.302490 2.218560 ESP Fit Center 742 is at 4.088118 -2.764651 2.218560 ESP Fit Center 743 is at 4.720386 -1.894409 2.218560 ESP Fit Center 744 is at 5.157169 -0.842237 1.147046 ESP Fit Center 745 is at 1.590913 -3.535349 1.147046 ESP Fit Center 746 is at 2.615520 -3.630293 1.147046 ESP Fit Center 747 is at 3.605236 -3.348694 1.147046 ESP Fit Center 748 is at 4.426394 -2.728585 1.147046 ESP Fit Center 749 is at 4.968091 -1.853714 1.147046 ESP Fit Center 750 is at -4.139136 -3.047491 0.194184 ESP Fit Center 751 is at -3.339751 -3.767260 0.194184 ESP Fit Center 752 is at -2.316721 -4.099663 0.194184 ESP Fit Center 753 is at -4.798645 -2.041470 -0.877330 ESP Fit Center 754 is at -4.426928 -3.000981 -0.877330 ESP Fit Center 755 is at -3.733697 -3.761420 -0.877330 ESP Fit Center 756 is at -2.812576 -4.220083 -0.877330 ESP Fit Center 757 is at -1.787969 -4.315027 -0.877330 ESP Fit Center 758 is at -0.798253 -4.033428 -0.877330 ESP Fit Center 759 is at -4.576653 -0.989132 -1.948844 ESP Fit Center 760 is at -4.576653 -2.064810 -1.948844 ESP Fit Center 761 is at -4.139136 -3.047491 -1.948844 ESP Fit Center 762 is at -3.339751 -3.767260 -1.948844 ESP Fit Center 763 is at -2.316721 -4.099663 -1.948844 ESP Fit Center 764 is at -1.246935 -3.987224 -1.948844 ESP Fit Center 765 is at -0.315371 -3.449385 -1.948844 ESP Fit Center 766 is at -3.760963 -0.537022 -2.857229 ESP Fit Center 767 is at -4.026219 -1.526971 -2.857229 ESP Fit Center 768 is at -3.760963 -2.516921 -2.857229 ESP Fit Center 769 is at -3.036269 -3.241614 -2.857229 ESP Fit Center 770 is at -2.046320 -3.506870 -2.857229 ESP Fit Center 771 is at -1.056370 -3.241614 -2.857229 ESP Fit Center 772 is at -0.331677 -2.516921 -2.857229 ESP Fit Center 773 is at -0.974806 -1.526971 -3.464193 ESP Fit Center 774 is at -2.582077 -0.599013 -3.464193 ESP Fit Center 775 is at -3.117834 -1.526971 -3.464193 ESP Fit Center 776 is at -2.582077 -2.454929 -3.464193 ESP Fit Center 777 is at -1.510563 -2.454929 -3.464193 ESP Fit Center 778 is at -2.046320 -1.526971 -3.677330 ESP Fit Center 779 is at 2.240894 2.369197 2.825011 ESP Fit Center 780 is at 1.169380 2.369197 2.825011 ESP Fit Center 781 is at 3.419780 2.431188 2.218047 ESP Fit Center 782 is at 2.695086 3.155882 2.218047 ESP Fit Center 783 is at 1.705137 3.421138 2.218047 ESP Fit Center 784 is at 0.715187 3.155882 2.218047 ESP Fit Center 785 is at 4.068354 2.493411 1.309662 ESP Fit Center 786 is at 3.436086 3.363653 1.309662 ESP Fit Center 787 is at 2.504521 3.901492 1.309662 ESP Fit Center 788 is at 1.434736 4.013931 1.309662 ESP Fit Center 789 is at 3.774362 3.327587 0.238148 ESP Fit Center 790 is at 2.953204 3.947696 0.238148 ESP Fit Center 791 is at 1.963488 4.229295 0.238148 ESP Fit Center 792 is at 3.436086 3.363653 -0.833366 ESP Fit Center 793 is at 2.504521 3.901492 -0.833366 ESP Fit Center 794 is at 1.434736 4.013931 -0.833366 ESP Fit Center 795 is at 2.695086 3.155882 -1.741751 ESP Fit Center 796 is at 1.705137 3.421138 -1.741751 ESP Fit Center 797 is at 5.078921 -0.444357 -1.365189 ESP Fit Center 798 is at 3.526988 -2.950814 -1.365189 ESP Fit Center 799 is at 4.348146 -2.330705 -1.365189 ESP Fit Center 800 is at 4.889843 -1.455834 -1.365189 ESP Fit Center 801 is at 4.865784 -0.444357 -2.436703 ESP Fit Center 802 is at 4.642138 0.607815 -2.436703 ESP Fit Center 803 is at 4.009870 1.478057 -2.436703 ESP Fit Center 804 is at 0.985490 -2.684646 -2.436703 ESP Fit Center 805 is at 2.008520 -3.017049 -2.436703 ESP Fit Center 806 is at 3.078306 -2.904610 -2.436703 ESP Fit Center 807 is at 4.009870 -2.366771 -2.436703 ESP Fit Center 808 is at 4.642138 -1.496529 -2.436703 ESP Fit Center 809 is at 4.258820 -0.444357 -3.345088 ESP Fit Center 810 is at 3.993564 0.545593 -3.345088 ESP Fit Center 811 is at 3.268871 1.270286 -3.345088 ESP Fit Center 812 is at 2.278921 1.535542 -3.345088 ESP Fit Center 813 is at 1.288972 1.270286 -3.345088 ESP Fit Center 814 is at 0.564278 0.545593 -3.345088 ESP Fit Center 815 is at 0.299022 -0.444357 -3.345088 ESP Fit Center 816 is at 0.564278 -1.434306 -3.345088 ESP Fit Center 817 is at 1.288972 -2.159000 -3.345088 ESP Fit Center 818 is at 2.278921 -2.424256 -3.345088 ESP Fit Center 819 is at 3.268871 -2.159000 -3.345088 ESP Fit Center 820 is at 3.993564 -1.434306 -3.345088 ESP Fit Center 821 is at 3.350435 -0.444357 -3.952052 ESP Fit Center 822 is at 2.814678 0.483601 -3.952052 ESP Fit Center 823 is at 1.743164 0.483601 -3.952052 ESP Fit Center 824 is at 1.207407 -0.444357 -3.952052 ESP Fit Center 825 is at 1.743164 -1.372315 -3.952052 ESP Fit Center 826 is at 2.814678 -1.372315 -3.952052 ESP Fit Center 827 is at 2.278921 -0.444357 -4.165189 ESP Fit Center 828 is at 0.197539 -1.568806 3.065952 ESP Fit Center 829 is at -1.439799 -3.237252 2.394938 ESP Fit Center 830 is at -0.398633 -3.030151 2.394938 ESP Fit Center 831 is at -4.089067 1.408253 1.532933 ESP Fit Center 832 is at -4.554200 -1.528484 1.532933 ESP Fit Center 833 is at -4.089067 -2.441359 1.532933 ESP Fit Center 834 is at -3.364605 -3.165821 1.532933 ESP Fit Center 835 is at -2.451729 -3.630954 1.532933 ESP Fit Center 836 is at -1.439799 -3.791228 1.532933 ESP Fit Center 837 is at -0.427869 -3.630954 1.532933 ESP Fit Center 838 is at 0.485007 -3.165821 1.532933 ESP Fit Center 839 is at -4.650273 1.029530 0.549772 ESP Fit Center 840 is at -4.963356 0.014538 0.549772 ESP Fit Center 841 is at -4.963356 -1.047644 0.549772 ESP Fit Center 842 is at -4.650273 -2.062636 0.549772 ESP Fit Center 843 is at -4.051925 -2.940252 0.549772 ESP Fit Center 844 is at -2.232721 -3.990570 0.549772 ESP Fit Center 845 is at -1.173509 -4.069947 0.549772 ESP Fit Center 846 is at -0.137958 -3.833589 0.549772 ESP Fit Center 847 is at -4.650273 1.029530 -0.474894 ESP Fit Center 848 is at -4.963356 0.014538 -0.474894 ESP Fit Center 849 is at -4.963356 -1.047644 -0.474894 ESP Fit Center 850 is at -0.137958 -3.833589 -0.474894 ESP Fit Center 851 is at -4.554200 0.495377 -1.458055 ESP Fit Center 852 is at -4.714474 -0.516553 -1.458055 ESP Fit Center 853 is at 0.485007 -3.165821 -1.458055 ESP Fit Center 854 is at -3.307267 0.031785 -2.991074 ESP Fit Center 855 is at 0.197539 -1.568806 -2.991074 ESP Fit Center 856 is at -0.425562 -0.516553 -3.416736 ESP Fit Center 857 is at -0.932680 0.361802 -3.416736 ESP Fit Center 858 is at -1.946918 0.361802 -3.416736 ESP Fit Center 859 is at -1.439799 -0.516553 -3.562561 ESP Fit Center 860 is at 2.274595 0.815085 3.454332 ESP Fit Center 861 is at 1.260357 0.815085 3.454332 ESP Fit Center 862 is at 0.753239 -0.063270 3.454332 ESP Fit Center 863 is at 3.404814 0.988983 3.028670 ESP Fit Center 864 is at 2.576001 1.707153 3.028670 ESP Fit Center 865 is at 1.490488 1.863226 3.028670 ESP Fit Center 866 is at 0.492916 1.407651 3.028670 ESP Fit Center 867 is at 4.281074 0.977896 2.357656 ESP Fit Center 868 is at 3.691300 1.860554 2.357656 ESP Fit Center 869 is at 5.042151 -0.063270 1.495651 ESP Fit Center 870 is at 4.881877 0.948660 1.495651 ESP Fit Center 871 is at 4.416744 1.861536 1.495651 ESP Fit Center 872 is at 0.755546 -3.177671 1.495651 ESP Fit Center 873 is at 5.330833 -0.063270 0.512490 ESP Fit Center 874 is at 5.172523 0.987048 0.512490 ESP Fit Center 875 is at 4.711660 1.944041 0.512490 ESP Fit Center 876 is at 0.974554 -3.537286 0.512490 ESP Fit Center 877 is at 2.033766 -3.616663 0.512490 ESP Fit Center 878 is at 5.172523 -1.113588 0.512490 ESP Fit Center 879 is at 5.330833 -0.063270 -0.512176 ESP Fit Center 880 is at 5.172523 0.987048 -0.512176 ESP Fit Center 881 is at 4.711660 1.944041 -0.512176 ESP Fit Center 882 is at 0.974554 -3.537286 -0.512176 ESP Fit Center 883 is at 2.033766 -3.616663 -0.512176 ESP Fit Center 884 is at 3.069317 -3.380306 -0.512176 ESP Fit Center 885 is at 3.989193 -2.849215 -0.512176 ESP Fit Center 886 is at 4.711660 -2.070581 -0.512176 ESP Fit Center 887 is at 5.172523 -1.113588 -0.512176 ESP Fit Center 888 is at 4.881877 0.948660 -1.495337 ESP Fit Center 889 is at 4.416744 1.861536 -1.495337 ESP Fit Center 890 is at 3.692282 2.585998 -1.495337 ESP Fit Center 891 is at 0.755546 -3.177671 -1.495337 ESP Fit Center 892 is at 1.767476 -3.337945 -1.495337 ESP Fit Center 893 is at 3.691300 1.860554 -2.357342 ESP Fit Center 894 is at 2.808642 2.450328 -2.357342 ESP Fit Center 895 is at 1.767476 2.657428 -2.357342 ESP Fit Center 896 is at 0.726310 2.450328 -2.357342 ESP Fit Center 897 is at 0.726310 -2.576868 -2.357342 ESP Fit Center 898 is at 1.490488 1.863226 -3.028356 ESP Fit Center 899 is at 0.492916 1.407651 -3.028356 Entering OneElI... OneElI was handed 6265011 working-precision words. Calculate electrostatic properties NBasis = 164 MinDer = 0 MaxDer = 0 NGrid = 899 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6163279 working-precision words and 771 shell-pairs 886 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00155 RRMS= 0.00411: Charge= -3.00000 Dipole= -4.7959 4.3078 -0.3257 Tot= 6.4547 1 1 C 0.167578 2 H -0.083350 3 H 0.134485 4 H -0.040539 5 O -0.568990 6 O -0.889445 7 O -0.977192 8 O -0.904611 9 O -0.983770 10 O -0.496561 11 O -0.977067 12 P 1.228699 13 P 1.390763 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -15.102375 2 Atom -1.516776 3 Atom -1.544244 4 Atom -1.531151 5 Atom -22.751956 6 Atom -22.855934 7 Atom -22.901479 8 Atom -22.850073 9 Atom -22.896887 10 Atom -22.803482 11 Atom -22.901129 12 Atom -54.476360 13 Atom -54.532782 14 Fit -0.413010 15 Fit -0.449714 16 Fit -0.332665 17 Fit -0.344711 18 Fit -0.346434 19 Fit -0.404411 20 Fit -0.387724 21 Fit -0.332900 22 Fit -0.294245 23 Fit -0.288320 24 Fit -0.312503 25 Fit -0.324015 26 Fit -0.287376 27 Fit -0.281109 28 Fit -0.303882 29 Fit -0.352852 30 Fit -0.301404 31 Fit -0.301423 32 Fit -0.362590 33 Fit -0.331313 34 Fit -0.390383 35 Fit -0.346484 36 Fit -0.373034 37 Fit -0.317730 38 Fit -0.313614 39 Fit -0.377922 40 Fit -0.425080 41 Fit -0.308040 42 Fit -0.298567 43 Fit -0.317277 44 Fit -0.374963 45 Fit -0.334721 46 Fit -0.415147 47 Fit -0.374461 48 Fit -0.397507 49 Fit -0.465494 50 Fit -0.371941 51 Fit -0.394673 52 Fit -0.433659 53 Fit -0.396376 54 Fit -0.381828 55 Fit -0.399140 56 Fit -0.438761 57 Fit -0.411172 58 Fit -0.411141 59 Fit -0.440696 60 Fit -0.426652 61 Fit -0.406167 62 Fit -0.398693 63 Fit -0.406850 64 Fit -0.426192 65 Fit -0.484434 66 Fit -0.466407 67 Fit -0.436994 68 Fit -0.416537 69 Fit -0.404666 70 Fit -0.401576 71 Fit -0.407403 72 Fit -0.419026 73 Fit -0.436332 74 Fit -0.465212 75 Fit -0.425461 76 Fit -0.416788 77 Fit -0.415594 78 Fit -0.424146 79 Fit -0.436340 80 Fit -0.439056 81 Fit -0.425637 82 Fit -0.445631 83 Fit -0.465133 84 Fit -0.466518 85 Fit -0.444018 86 Fit -0.424217 87 Fit -0.425849 88 Fit -0.443624 89 Fit -0.477255 90 Fit -0.504462 91 Fit -0.479377 92 Fit -0.447794 93 Fit -0.427385 94 Fit -0.420327 95 Fit -0.438220 96 Fit -0.450858 97 Fit -0.473865 98 Fit -0.450136 99 Fit -0.437307 100 Fit -0.433848 101 Fit -0.469102 102 Fit -0.464952 103 Fit -0.422457 104 Fit -0.422447 105 Fit -0.435292 106 Fit -0.411868 107 Fit -0.402804 108 Fit -0.402422 109 Fit -0.413486 110 Fit -0.437086 111 Fit -0.425221 112 Fit -0.404154 113 Fit -0.394866 114 Fit -0.399114 115 Fit -0.419248 116 Fit -0.454088 117 Fit -0.450012 118 Fit -0.448901 119 Fit -0.430094 120 Fit -0.407390 121 Fit -0.403077 122 Fit -0.423247 123 Fit -0.422408 124 Fit -0.472473 125 Fit -0.471154 126 Fit -0.441933 127 Fit -0.444980 128 Fit -0.473202 129 Fit -0.461337 130 Fit -0.434067 131 Fit -0.421353 132 Fit -0.423024 133 Fit -0.434458 134 Fit -0.420506 135 Fit -0.416081 136 Fit -0.442141 137 Fit -0.428761 138 Fit -0.429272 139 Fit -0.457552 140 Fit -0.456222 141 Fit -0.490092 142 Fit -0.486491 143 Fit -0.492984 144 Fit -0.440381 145 Fit -0.447530 146 Fit -0.486557 147 Fit -0.464665 148 Fit -0.452030 149 Fit -0.443562 150 Fit -0.424166 151 Fit -0.434145 152 Fit -0.454313 153 Fit -0.471910 154 Fit -0.480462 155 Fit -0.491583 156 Fit -0.481918 157 Fit -0.455311 158 Fit -0.435435 159 Fit -0.425063 160 Fit -0.419786 161 Fit -0.431764 162 Fit -0.448032 163 Fit -0.455082 164 Fit -0.441793 165 Fit -0.423673 166 Fit -0.429931 167 Fit -0.434636 168 Fit -0.437938 169 Fit -0.415129 170 Fit -0.416211 171 Fit -0.430391 172 Fit -0.441499 173 Fit -0.432892 174 Fit -0.424072 175 Fit -0.459812 176 Fit -0.412445 177 Fit -0.472388 178 Fit -0.430530 179 Fit -0.464750 180 Fit -0.451921 181 Fit -0.480696 182 Fit -0.474988 183 Fit -0.485499 184 Fit -0.459329 185 Fit -0.439422 186 Fit -0.429724 187 Fit -0.477949 188 Fit -0.438811 189 Fit -0.430558 190 Fit -0.465127 191 Fit -0.467242 192 Fit -0.476671 193 Fit -0.464632 194 Fit -0.475996 195 Fit -0.462563 196 Fit -0.324027 197 Fit -0.341340 198 Fit -0.304327 199 Fit -0.296262 200 Fit -0.353734 201 Fit -0.340945 202 Fit -0.372406 203 Fit -0.390490 204 Fit -0.295614 205 Fit -0.283123 206 Fit -0.294858 207 Fit -0.340216 208 Fit -0.295042 209 Fit -0.273909 210 Fit -0.271329 211 Fit -0.286232 212 Fit -0.318976 213 Fit -0.283533 214 Fit -0.271703 215 Fit -0.281685 216 Fit -0.316901 217 Fit -0.341944 218 Fit -0.300587 219 Fit -0.288861 220 Fit -0.315867 221 Fit -0.322864 222 Fit -0.393160 223 Fit -0.378284 224 Fit -0.338068 225 Fit -0.361181 226 Fit -0.316936 227 Fit -0.301903 228 Fit -0.328112 229 Fit -0.390831 230 Fit -0.401752 231 Fit -0.343502 232 Fit -0.302896 233 Fit -0.287705 234 Fit -0.294632 235 Fit -0.327321 236 Fit -0.291629 237 Fit -0.303346 238 Fit -0.336816 239 Fit -0.365108 240 Fit -0.342477 241 Fit -0.357005 242 Fit -0.384735 243 Fit -0.449068 244 Fit -0.348298 245 Fit -0.368300 246 Fit -0.409883 247 Fit -0.375855 248 Fit -0.359882 249 Fit -0.373821 250 Fit -0.410879 251 Fit -0.386305 252 Fit -0.380062 253 Fit -0.406184 254 Fit -0.393628 255 Fit -0.374789 256 Fit -0.367722 257 Fit -0.374912 258 Fit -0.392869 259 Fit -0.449261 260 Fit -0.432844 261 Fit -0.404027 262 Fit -0.382437 263 Fit -0.370243 264 Fit -0.366846 265 Fit -0.371774 266 Fit -0.383277 267 Fit -0.402119 268 Fit -0.430991 269 Fit -0.380882 270 Fit -0.375505 271 Fit -0.377685 272 Fit -0.385982 273 Fit -0.397047 274 Fit -0.404780 275 Fit -0.391826 276 Fit -0.409084 277 Fit -0.427812 278 Fit -0.429921 279 Fit -0.409293 280 Fit -0.391348 281 Fit -0.389173 282 Fit -0.405571 283 Fit -0.434986 284 Fit -0.470174 285 Fit -0.442439 286 Fit -0.411127 287 Fit -0.391563 288 Fit -0.384561 289 Fit -0.395968 290 Fit -0.410009 291 Fit -0.459992 292 Fit -0.425800 293 Fit -0.404466 294 Fit -0.393467 295 Fit -0.390939 296 Fit -0.413831 297 Fit -0.443097 298 Fit -0.421917 299 Fit -0.411674 300 Fit -0.409462 301 Fit -0.401286 302 Fit -0.399603 303 Fit -0.381861 304 Fit -0.375866 305 Fit -0.378643 306 Fit -0.391828 307 Fit -0.418128 308 Fit -0.382203 309 Fit -0.369363 310 Fit -0.364558 311 Fit -0.368555 312 Fit -0.383019 313 Fit -0.410365 314 Fit -0.392584 315 Fit -0.371546 316 Fit -0.363529 317 Fit -0.368243 318 Fit -0.387522 319 Fit -0.421986 320 Fit -0.417845 321 Fit -0.418027 322 Fit -0.398005 323 Fit -0.376855 324 Fit -0.373698 325 Fit -0.392253 326 Fit -0.391497 327 Fit -0.441981 328 Fit -0.411320 329 Fit -0.415891 330 Fit -0.446579 331 Fit -0.402173 332 Fit -0.390892 333 Fit -0.395026 334 Fit -0.400396 335 Fit -0.386835 336 Fit -0.382628 337 Fit -0.387558 338 Fit -0.403962 339 Fit -0.390031 340 Fit -0.385653 341 Fit -0.413763 342 Fit -0.400228 343 Fit -0.403606 344 Fit -0.430266 345 Fit -0.430668 346 Fit -0.450944 347 Fit -0.432410 348 Fit -0.423128 349 Fit -0.396677 350 Fit -0.404173 351 Fit -0.424161 352 Fit -0.438912 353 Fit -0.417035 354 Fit -0.404388 355 Fit -0.397571 356 Fit -0.386376 357 Fit -0.395189 358 Fit -0.412517 359 Fit -0.430041 360 Fit -0.443303 361 Fit -0.453048 362 Fit -0.442196 363 Fit -0.416514 364 Fit -0.397103 365 Fit -0.387213 366 Fit -0.385771 367 Fit -0.395809 368 Fit -0.410827 369 Fit -0.417821 370 Fit -0.405892 371 Fit -0.389631 372 Fit -0.395830 373 Fit -0.425925 374 Fit -0.463050 375 Fit -0.401529 376 Fit -0.395748 377 Fit -0.404596 378 Fit -0.446958 379 Fit -0.384137 380 Fit -0.379331 381 Fit -0.385552 382 Fit -0.397787 383 Fit -0.400249 384 Fit -0.416335 385 Fit -0.375680 386 Fit -0.389567 387 Fit -0.428551 388 Fit -0.389422 389 Fit -0.460151 390 Fit -0.405018 391 Fit -0.467337 392 Fit -0.435685 393 Fit -0.421971 394 Fit -0.420520 395 Fit -0.442421 396 Fit -0.441755 397 Fit -0.456421 398 Fit -0.431198 399 Fit -0.448763 400 Fit -0.410744 401 Fit -0.466378 402 Fit -0.401943 403 Fit -0.394649 404 Fit -0.444808 405 Fit -0.401479 406 Fit -0.395429 407 Fit -0.412494 408 Fit -0.440511 409 Fit -0.430162 410 Fit -0.433019 411 Fit -0.430872 412 Fit -0.417872 413 Fit -0.417266 414 Fit -0.422105 415 Fit -0.467971 416 Fit -0.437958 417 Fit -0.435732 418 Fit -0.437137 419 Fit -0.365991 420 Fit -0.314560 421 Fit -0.329959 422 Fit -0.293286 423 Fit -0.280445 424 Fit -0.345040 425 Fit -0.301829 426 Fit -0.356515 427 Fit -0.375075 428 Fit -0.274093 429 Fit -0.277260 430 Fit -0.291594 431 Fit -0.267212 432 Fit -0.260017 433 Fit -0.267719 434 Fit -0.292114 435 Fit -0.316097 436 Fit -0.278767 437 Fit -0.262759 438 Fit -0.265150 439 Fit -0.286807 440 Fit -0.335232 441 Fit -0.291396 442 Fit -0.278920 443 Fit -0.306150 444 Fit -0.314013 445 Fit -0.328824 446 Fit -0.354146 447 Fit -0.307461 448 Fit -0.291574 449 Fit -0.318075 450 Fit -0.298689 451 Fit -0.279000 452 Fit -0.278551 453 Fit -0.297719 454 Fit -0.344895 455 Fit -0.280089 456 Fit -0.284999 457 Fit -0.306683 458 Fit -0.352607 459 Fit -0.335246 460 Fit -0.327165 461 Fit -0.346080 462 Fit -0.324003 463 Fit -0.334234 464 Fit -0.362348 465 Fit -0.392895 466 Fit -0.356589 467 Fit -0.338388 468 Fit -0.351278 469 Fit -0.365122 470 Fit -0.354346 471 Fit -0.382039 472 Fit -0.368630 473 Fit -0.348859 474 Fit -0.341503 475 Fit -0.348676 476 Fit -0.367503 477 Fit -0.431883 478 Fit -0.415544 479 Fit -0.385794 480 Fit -0.361848 481 Fit -0.347340 482 Fit -0.340620 483 Fit -0.341316 484 Fit -0.348450 485 Fit -0.361308 486 Fit -0.382344 487 Fit -0.413322 488 Fit -0.358541 489 Fit -0.350239 490 Fit -0.348688 491 Fit -0.353623 492 Fit -0.363127 493 Fit -0.376522 494 Fit -0.363105 495 Fit -0.380253 496 Fit -0.400348 497 Fit -0.403705 498 Fit -0.381765 499 Fit -0.363140 500 Fit -0.360149 501 Fit -0.374399 502 Fit -0.439926 503 Fit -0.404216 504 Fit -0.376712 505 Fit -0.361080 506 Fit -0.355902 507 Fit -0.366783 508 Fit -0.379981 509 Fit -0.421995 510 Fit -0.391081 511 Fit -0.372778 512 Fit -0.363701 513 Fit -0.361909 514 Fit -0.390631 515 Fit -0.381853 516 Fit -0.380468 517 Fit -0.361592 518 Fit -0.351466 519 Fit -0.349057 520 Fit -0.355083 521 Fit -0.371460 522 Fit -0.347956 523 Fit -0.339561 524 Fit -0.338467 525 Fit -0.345432 526 Fit -0.362280 527 Fit -0.392752 528 Fit -0.352723 529 Fit -0.339873 530 Fit -0.337539 531 Fit -0.346171 532 Fit -0.367704 533 Fit -0.404252 534 Fit -0.395218 535 Fit -0.372623 536 Fit -0.350521 537 Fit -0.347715 538 Fit -0.367121 539 Fit -0.365980 540 Fit -0.382952 541 Fit -0.389267 542 Fit -0.375047 543 Fit -0.363337 544 Fit -0.365263 545 Fit -0.372851 546 Fit -0.359413 547 Fit -0.354934 548 Fit -0.359300 549 Fit -0.376616 550 Fit -0.362578 551 Fit -0.357854 552 Fit -0.362495 553 Fit -0.387409 554 Fit -0.372837 555 Fit -0.374167 556 Fit -0.405442 557 Fit -0.367513 558 Fit -0.374367 559 Fit -0.404843 560 Fit -0.385248 561 Fit -0.373975 562 Fit -0.368056 563 Fit -0.357444 564 Fit -0.364869 565 Fit -0.380023 566 Fit -0.397869 567 Fit -0.427165 568 Fit -0.429079 569 Fit -0.407704 570 Fit -0.382507 571 Fit -0.366085 572 Fit -0.358008 573 Fit -0.357302 574 Fit -0.367115 575 Fit -0.382814 576 Fit -0.390837 577 Fit -0.378337 578 Fit -0.361467 579 Fit -0.367710 580 Fit -0.401637 581 Fit -0.435515 582 Fit -0.372499 583 Fit -0.373445 584 Fit -0.389379 585 Fit -0.433398 586 Fit -0.358555 587 Fit -0.357227 588 Fit -0.359610 589 Fit -0.363916 590 Fit -0.367281 591 Fit -0.367816 592 Fit -0.368283 593 Fit -0.377315 594 Fit -0.407269 595 Fit -0.348100 596 Fit -0.349147 597 Fit -0.358882 598 Fit -0.387841 599 Fit -0.416940 600 Fit -0.351701 601 Fit -0.416813 602 Fit -0.440555 603 Fit -0.374068 604 Fit -0.437953 605 Fit -0.409440 606 Fit -0.395207 607 Fit -0.390793 608 Fit -0.406257 609 Fit -0.410252 610 Fit -0.425613 611 Fit -0.396839 612 Fit -0.402159 613 Fit -0.417638 614 Fit -0.382715 615 Fit -0.390104 616 Fit -0.376019 617 Fit -0.368761 618 Fit -0.378009 619 Fit -0.367509 620 Fit 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676 Fit -0.289502 677 Fit -0.271061 678 Fit -0.270489 679 Fit -0.288235 680 Fit -0.331221 681 Fit -0.267374 682 Fit -0.267173 683 Fit -0.279962 684 Fit -0.309562 685 Fit -0.308270 686 Fit -0.320455 687 Fit -0.304355 688 Fit -0.315441 689 Fit -0.308503 690 Fit -0.311210 691 Fit -0.326447 692 Fit -0.372381 693 Fit -0.339833 694 Fit -0.322397 695 Fit -0.332953 696 Fit -0.346539 697 Fit -0.332614 698 Fit -0.356756 699 Fit -0.345115 700 Fit -0.327276 701 Fit -0.320404 702 Fit -0.326852 703 Fit -0.343936 704 Fit -0.399743 705 Fit -0.388208 706 Fit -0.364534 707 Fit -0.342792 708 Fit -0.327963 709 Fit -0.319595 710 Fit -0.317130 711 Fit -0.320093 712 Fit -0.327928 713 Fit -0.340932 714 Fit -0.360882 715 Fit -0.386111 716 Fit -0.325892 717 Fit -0.321753 718 Fit -0.322745 719 Fit -0.328171 720 Fit -0.337025 721 Fit -0.349247 722 Fit -0.352693 723 Fit -0.340056 724 Fit -0.354895 725 Fit -0.373160 726 Fit -0.376723 727 Fit -0.357374 728 Fit -0.340520 729 Fit -0.335704 730 Fit -0.346738 731 Fit -0.365714 732 Fit -0.395864 733 Fit -0.367433 734 Fit -0.347169 735 Fit -0.335739 736 Fit -0.332123 737 Fit -0.338648 738 Fit -0.349800 739 Fit -0.381322 740 Fit -0.357085 741 Fit -0.342614 742 Fit -0.335439 743 Fit -0.334228 744 Fit -0.349703 745 Fit -0.379695 746 Fit -0.360688 747 Fit -0.349883 748 Fit -0.345015 749 Fit -0.345000 750 Fit -0.334453 751 Fit -0.334414 752 Fit -0.342505 753 Fit -0.325868 754 Fit -0.320443 755 Fit -0.320250 756 Fit -0.325776 757 Fit -0.338276 758 Fit -0.360366 759 Fit -0.329686 760 Fit -0.318733 761 Fit -0.314477 762 Fit -0.316467 763 Fit -0.325520 764 Fit -0.343497 765 Fit -0.374111 766 Fit -0.338363 767 Fit -0.323107 768 Fit -0.316748 769 Fit -0.318497 770 Fit -0.329082 771 Fit -0.350038 772 Fit -0.382336 773 Fit -0.370743 774 Fit -0.349408 775 Fit -0.329714 776 Fit -0.327562 777 Fit -0.345369 778 Fit -0.344372 779 Fit -0.362161 780 Fit -0.369049 781 Fit -0.355375 782 Fit -0.343775 783 Fit -0.343802 784 Fit -0.355530 785 Fit -0.351111 786 Fit -0.337906 787 Fit -0.333153 788 Fit -0.336242 789 Fit -0.339098 790 Fit -0.332620 791 Fit -0.332438 792 Fit -0.343564 793 Fit -0.338178 794 Fit -0.341471 795 Fit -0.355424 796 Fit -0.354270 797 Fit -0.352398 798 Fit -0.365699 799 Fit -0.357734 800 Fit -0.353090 801 Fit -0.338057 802 Fit -0.343671 803 Fit -0.356235 804 Fit -0.394023 805 Fit -0.367756 806 Fit -0.351869 807 Fit -0.342553 808 Fit -0.337997 809 Fit -0.332328 810 Fit -0.337902 811 Fit -0.349033 812 Fit -0.363320 813 Fit -0.377487 814 Fit -0.391007 815 Fit -0.398771 816 Fit -0.390790 817 Fit -0.370080 818 Fit -0.351069 819 Fit -0.338722 820 Fit -0.332635 821 Fit -0.334113 822 Fit -0.342575 823 Fit -0.356766 824 Fit -0.364134 825 Fit -0.353153 826 Fit -0.338081 827 Fit -0.344039 828 Fit -0.406686 829 Fit -0.351829 830 Fit -0.368520 831 Fit -0.337316 832 Fit -0.337020 833 Fit -0.338618 834 Fit -0.339659 835 Fit -0.340775 836 Fit -0.345324 837 Fit -0.359636 838 Fit -0.393452 839 Fit -0.326569 840 Fit -0.324403 841 Fit -0.327192 842 Fit -0.333217 843 Fit -0.339574 844 Fit -0.345621 845 Fit -0.350268 846 Fit -0.365730 847 Fit -0.326580 848 Fit -0.323133 849 Fit -0.328200 850 Fit -0.371710 851 Fit -0.329667 852 Fit -0.331519 853 Fit -0.399623 854 Fit -0.346429 855 Fit -0.408386 856 Fit -0.383459 857 Fit -0.370041 858 Fit -0.356592 859 Fit -0.363984 860 Fit -0.374790 861 Fit -0.381449 862 Fit -0.396021 863 Fit -0.366138 864 Fit -0.369420 865 Fit -0.377880 866 Fit -0.389424 867 Fit -0.355820 868 Fit -0.359547 869 Fit -0.351121 870 Fit -0.344907 871 Fit -0.349222 872 Fit -0.396086 873 Fit -0.341646 874 Fit -0.337811 875 Fit -0.343530 876 Fit -0.386070 877 Fit -0.375975 878 Fit -0.351316 879 Fit -0.341445 880 Fit -0.338149 881 Fit -0.342952 882 Fit -0.385212 883 Fit -0.371432 884 Fit -0.366678 885 Fit -0.363364 886 Fit -0.357564 887 Fit -0.349279 888 Fit -0.347004 889 Fit -0.348646 890 Fit -0.357755 891 Fit -0.396127 892 Fit -0.378718 893 Fit -0.359951 894 Fit -0.364682 895 Fit -0.371162 896 Fit -0.377915 897 Fit -0.404155 898 Fit -0.373591 899 Fit -0.383769 ----------------------------------------------------------------- Leave Link 602 at Tue May 4 21:09:56 2004, MaxMem= 6291456 cpu: 0.3 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008653496 -0.024383968 -0.007340933 2 1 -0.001217903 -0.000915019 -0.001585372 3 1 -0.005523267 0.002673418 -0.001286160 4 1 -0.001673830 -0.000326865 -0.000840946 5 8 0.007140830 0.027323446 0.005954408 6 8 -0.001127568 -0.001902366 0.002049458 7 8 0.000000774 -0.002547372 0.000529271 8 8 -0.000350640 0.000545787 -0.000855391 9 8 0.005655169 -0.004544359 -0.000322522 10 8 -0.007982225 -0.010325700 -0.001526953 11 8 -0.000272298 -0.001938697 -0.001652311 12 15 0.005354526 0.003988064 0.004002697 13 15 0.008649926 0.012353632 0.002874752 ------------------------------------------------------------------- Cartesian Forces: Max 0.027323446 RMS 0.007423799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030321719 RMS 0.009046781 Search for a local minimum. Step number 1 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01119 0.01978 0.02669 0.03913 0.10095 Eigenvalues --- 0.10429 0.15116 0.15603 0.16000 0.16000 Eigenvalues --- 0.16000 0.17453 0.17664 0.17757 0.21647 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.34259 0.34653 0.34677 0.34889 Eigenvalues --- 0.39138 0.41718 0.59276 0.69106 0.74412 Eigenvalues --- 0.74528 0.78368 0.794401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43296026D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.28394672 RMS(Int)= 0.01284833 Iteration 2 RMS(Cart)= 0.02265954 RMS(Int)= 0.00075377 Iteration 3 RMS(Cart)= 0.00026155 RMS(Int)= 0.00074326 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00074326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06895 0.00045 0.00000 0.00124 0.00124 2.07019 R2 2.06242 -0.00593 0.00000 -0.01631 -0.01631 2.04612 R3 2.06202 -0.00015 0.00000 -0.00041 -0.00041 2.06161 R4 2.72741 -0.03032 0.00000 -0.07418 -0.07418 2.65323 R5 3.12983 0.00813 0.00000 0.01871 0.01871 3.14854 R6 2.82508 0.00223 0.00000 0.00278 0.00278 2.82785 R7 2.84709 0.00172 0.00000 0.00225 0.00225 2.84933 R8 2.81919 0.00030 0.00000 0.00037 0.00037 2.81955 R9 2.88087 -0.00477 0.00000 -0.00671 -0.00671 2.87416 R10 2.95218 0.00607 0.00000 0.00992 0.00992 2.96209 R11 3.22856 0.01443 0.00000 0.03943 0.03943 3.26799 R12 2.84777 0.00189 0.00000 0.00248 0.00248 2.85025 A1 1.93029 -0.00017 0.00000 -0.00242 -0.00236 1.92794 A2 1.88784 0.00066 0.00000 -0.00113 -0.00137 1.88647 A3 1.87948 -0.00422 0.00000 -0.02715 -0.02723 1.85226 A4 1.91125 0.00157 0.00000 0.01481 0.01470 1.92595 A5 1.93057 0.00367 0.00000 0.02329 0.02326 1.95383 A6 1.92379 -0.00167 0.00000 -0.00868 -0.00884 1.91495 A7 2.03341 0.01152 0.00000 0.04327 0.04327 2.07668 A8 2.86421 0.02178 0.00000 0.08178 0.08178 2.94599 A9 1.84825 -0.00253 0.00000 0.00578 0.00358 1.85183 A10 1.83340 -0.01131 0.00000 -0.04511 -0.04425 1.78915 A11 1.77716 0.03009 0.00000 0.12444 0.12356 1.90072 A12 2.05410 -0.00035 0.00000 -0.02018 -0.02113 2.03296 A13 1.95742 -0.00144 0.00000 0.00397 0.00135 1.95876 A14 1.96205 -0.00966 0.00000 -0.04495 -0.04454 1.91752 A15 1.99043 -0.00139 0.00000 -0.00174 -0.00184 1.98859 A16 1.82249 -0.00449 0.00000 -0.01843 -0.01862 1.80387 A17 2.01098 -0.00182 0.00000 -0.01395 -0.01435 1.99664 A18 1.79915 0.01484 0.00000 0.05856 0.05848 1.85763 A19 1.98765 -0.00087 0.00000 0.00067 0.00058 1.98823 A20 1.82086 -0.00479 0.00000 -0.01942 -0.01961 1.80125 D1 2.99648 0.00076 0.00000 0.00975 0.00950 3.00598 D2 0.88531 0.00143 0.00000 0.01589 0.01603 0.90134 D3 -1.23090 -0.00185 0.00000 -0.01229 -0.01217 -1.24307 D4 1.08849 0.00147 0.00000 -0.07625 -0.07518 1.01331 D5 -3.00898 -0.00637 0.00000 -0.12103 -0.12033 -3.12931 D6 -0.96050 -0.00888 0.00000 -0.13629 -0.13806 -1.09856 D7 0.62508 0.00578 0.00000 0.05067 0.05239 0.67747 D8 -1.34350 -0.00668 0.00000 -0.02346 -0.02405 -1.36754 D9 2.57840 0.00490 0.00000 0.04699 0.04585 2.62426 D10 2.05516 0.00402 0.00000 0.04368 0.04340 2.09856 D11 -0.02962 0.00108 0.00000 0.02823 0.02823 -0.00139 D12 -2.11064 -0.00226 0.00000 0.01068 0.01096 -2.09968 Item Value Threshold Converged? Maximum Force 0.030322 0.000450 NO RMS Force 0.009047 0.000300 NO Maximum Displacement 0.872386 0.001800 NO RMS Displacement 0.297485 0.001200 NO Predicted change in Energy=-7.834338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440194 2.229439 -0.052410 2 1 0 -1.755198 3.017497 -0.745122 3 1 0 -0.371268 2.276425 0.113586 4 1 0 -1.976550 2.370078 0.887126 5 8 0 -1.826865 1.015008 -0.641425 6 8 0 -1.843422 -0.394943 1.458595 7 8 0 2.430069 -1.164813 1.092863 8 8 0 -1.916551 -1.439561 -0.856583 9 8 0 2.166784 1.235898 0.308671 10 8 0 0.236850 -0.487677 -0.002529 11 8 0 2.361724 -0.643963 -1.387323 12 15 0 -1.327897 -0.414526 0.053901 13 15 0 1.948112 -0.238347 0.005276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095496 0.000000 3 H 1.082759 1.789366 0.000000 4 H 1.090955 1.769853 1.784395 0.000000 5 O 1.404029 2.006452 2.068811 2.048192 0.000000 6 O 3.055014 4.063114 3.333541 2.826596 2.529491 7 O 5.273664 6.195673 4.544071 5.652970 5.087323 8 O 3.786181 4.461369 4.139768 4.190163 2.465612 9 O 3.758696 4.434695 2.749992 4.334534 4.111047 10 O 3.193381 4.099505 2.832587 3.722551 2.631572 11 O 4.949041 5.546869 4.272076 5.751363 4.566489 12 P 2.648483 3.549620 2.856557 2.978092 1.666137 13 P 4.192125 4.987797 3.422766 4.794217 4.029835 6 7 8 9 10 6 O 0.000000 7 O 4.357658 0.000000 8 O 2.540989 4.771680 0.000000 9 O 4.479254 2.539230 5.018916 0.000000 10 O 2.543819 2.543345 2.504521 2.606185 0.000000 11 O 5.083750 2.535208 4.383868 2.539345 2.541096 12 P 1.496434 3.970476 1.492043 3.873190 1.567472 13 P 4.063544 1.507802 4.137794 1.520942 1.729348 11 12 13 11 O 0.000000 12 P 3.967754 0.000000 13 P 1.508287 3.281103 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839335 2.034606 -0.023444 2 1 0 -2.261808 2.782186 -0.703704 3 1 0 -0.786953 2.226745 0.143716 4 1 0 -2.388327 2.084687 0.917982 5 8 0 -2.054932 0.787723 -0.631800 6 8 0 -1.872065 -0.643819 1.445595 7 8 0 2.466232 -0.807784 1.069462 8 8 0 -1.803788 -1.651869 -0.885885 9 8 0 1.871205 1.545280 0.323324 10 8 0 0.198350 -0.424147 -0.015959 11 8 0 2.321885 -0.262423 -1.402182 12 15 0 -1.361321 -0.569585 0.040979 13 15 0 1.858521 0.059921 -0.003498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7172910 0.6850069 0.6150798 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 818.4294521350 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.97200818 A.U. after 14 cycles Convg = 0.5576D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009508183 -0.015476411 -0.005958601 2 1 0.003449037 0.002726841 0.002134369 3 1 0.001414403 -0.000342257 0.000129584 4 1 0.003340920 0.001949584 0.001068340 5 8 0.014914368 0.014696664 0.002434296 6 8 0.001534864 0.011182523 0.001056915 7 8 -0.002322903 -0.000725392 0.002365324 8 8 -0.004199267 0.003068989 -0.004037926 9 8 -0.011570987 -0.002376346 -0.001156942 10 8 -0.019488052 0.016191581 -0.001088345 11 8 -0.002082706 0.001192878 -0.002660894 12 15 0.005886177 -0.035297261 0.005275657 13 15 0.018632329 0.003208607 0.000438222 ------------------------------------------------------------------- Cartesian Forces: Max 0.035297261 RMS 0.009470852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049365756 RMS 0.012155469 Search for a local minimum. Step number 2 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-5.90D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.01119 0.01977 0.02748 0.03907 0.09961 Eigenvalues --- 0.10629 0.14624 0.15759 0.15980 0.16000 Eigenvalues --- 0.16540 0.17272 0.17968 0.18672 0.22362 Eigenvalues --- 0.24284 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.31630 0.34259 0.34657 0.34678 0.36176 Eigenvalues --- 0.41595 0.52810 0.67850 0.69911 0.74419 Eigenvalues --- 0.74533 0.78345 0.795041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93197889D-03. Quartic linear search produced a step of -0.70612. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.22172046 RMS(Int)= 0.00924669 Iteration 2 RMS(Cart)= 0.01496549 RMS(Int)= 0.00017509 Iteration 3 RMS(Cart)= 0.00009187 RMS(Int)= 0.00016941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07019 -0.00038 -0.00088 0.00032 -0.00055 2.06964 R2 2.04612 0.00140 0.01151 -0.00611 0.00541 2.05152 R3 2.06161 -0.00047 0.00029 -0.00041 -0.00012 2.06149 R4 2.65323 -0.01110 0.05238 -0.03673 0.01565 2.66888 R5 3.14854 -0.00095 -0.01321 0.00772 -0.00549 3.14305 R6 2.82785 0.00061 -0.00196 0.00144 -0.00052 2.82733 R7 2.84933 0.00141 -0.00159 0.00138 -0.00020 2.84913 R8 2.81955 0.00201 -0.00026 0.00062 0.00036 2.81991 R9 2.87416 -0.00420 0.00474 -0.00418 0.00056 2.87472 R10 2.96209 -0.01754 -0.00700 -0.00065 -0.00765 2.95444 R11 3.26799 0.00281 -0.02784 0.01790 -0.00994 3.25805 R12 2.85025 0.00156 -0.00175 0.00153 -0.00022 2.85003 A1 1.92794 -0.00323 0.00166 -0.00428 -0.00264 1.92529 A2 1.88647 -0.00121 0.00097 0.00175 0.00272 1.88919 A3 1.85226 0.00703 0.01923 0.00070 0.01992 1.87218 A4 1.92595 -0.00301 -0.01038 -0.00173 -0.01208 1.91387 A5 1.95383 -0.00396 -0.01642 0.00132 -0.01509 1.93874 A6 1.91495 0.00485 0.00624 0.00238 0.00864 1.92359 A7 2.07668 -0.01718 -0.03055 0.00462 -0.02593 2.05075 A8 2.94599 -0.02864 -0.05775 0.01139 -0.04636 2.89963 A9 1.85183 -0.00072 -0.00253 -0.00966 -0.01173 1.84009 A10 1.78915 0.00774 0.03124 -0.01211 0.01902 1.80817 A11 1.90072 -0.04937 -0.08725 0.00502 -0.08220 1.81852 A12 2.03296 0.00683 0.01492 0.00949 0.02452 2.05748 A13 1.95876 0.00707 -0.00095 0.00104 0.00024 1.95900 A14 1.91752 0.02149 0.03145 0.00430 0.03529 1.95281 A15 1.98859 0.00833 0.00130 0.00366 0.00490 1.99349 A16 1.80387 -0.00146 0.01315 -0.00738 0.00581 1.80968 A17 1.99664 0.00812 0.01013 0.00329 0.01359 2.01022 A18 1.85763 -0.02608 -0.04130 0.00296 -0.03838 1.81926 A19 1.98823 0.00619 -0.00041 0.00254 0.00206 1.99029 A20 1.80125 -0.00102 0.01384 -0.00767 0.00621 1.80746 D1 3.00598 -0.00217 -0.00671 -0.00978 -0.01646 2.98952 D2 0.90134 -0.00045 -0.01132 -0.00575 -0.01712 0.88422 D3 -1.24307 0.00267 0.00859 -0.00614 0.00247 -1.24060 D4 1.01331 -0.00756 0.05309 0.07619 0.12938 1.14269 D5 -3.12931 0.00361 0.08497 0.07675 0.16121 -2.96811 D6 -1.09856 0.01124 0.09749 0.07777 0.17566 -0.92291 D7 0.67747 -0.00769 -0.03700 -0.00689 -0.04423 0.63324 D8 -1.36754 0.02035 0.01698 0.00121 0.01855 -1.34900 D9 2.62426 -0.01343 -0.03238 -0.01635 -0.04873 2.57552 D10 2.09856 -0.00363 -0.03064 -0.02282 -0.05327 2.04529 D11 -0.00139 -0.00071 -0.01993 -0.02475 -0.04468 -0.04606 D12 -2.09968 0.00433 -0.00774 -0.02527 -0.03322 -2.13291 Item Value Threshold Converged? Maximum Force 0.049366 0.000450 NO RMS Force 0.012155 0.000300 NO Maximum Displacement 0.623368 0.001800 NO RMS Displacement 0.229871 0.001200 NO Predicted change in Energy=-1.100810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249085 2.131225 -0.051354 2 1 0 -1.519894 2.976408 -0.693071 3 1 0 -0.169651 2.027091 -0.000890 4 1 0 -1.646678 2.319285 0.946946 5 8 0 -1.845500 0.976770 -0.604660 6 8 0 -1.933951 -0.475733 1.447504 7 8 0 2.367337 -0.922957 1.150698 8 8 0 -2.011357 -1.481351 -0.905447 9 8 0 1.844597 1.401934 0.261516 10 8 0 0.144489 -0.498278 -0.013055 11 8 0 2.301788 -0.501104 -1.359313 12 15 0 -1.417915 -0.494178 0.043274 13 15 0 1.821415 -0.098600 0.012477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095204 0.000000 3 H 1.085619 1.789825 0.000000 4 H 1.090893 1.771310 1.779150 0.000000 5 O 1.412313 2.027903 2.067894 2.061397 0.000000 6 O 3.084128 4.082987 3.387436 2.853981 2.515743 7 O 4.883797 5.806470 4.057739 5.163909 4.943505 8 O 3.789623 4.489795 4.064390 4.243722 2.482003 9 O 3.193842 3.835362 2.125294 3.674281 3.814164 10 O 2.976206 3.912292 2.544861 3.473980 2.546727 11 O 4.609622 5.209820 3.787492 5.372504 4.466947 12 P 2.632527 3.549306 2.813700 2.963870 1.663230 13 P 3.795283 4.595413 2.912574 4.329788 3.870859 6 7 8 9 10 6 O 0.000000 7 O 4.334649 0.000000 8 O 2.560008 4.869548 0.000000 9 O 4.382878 2.543427 4.954142 0.000000 10 O 2.540404 2.544745 2.531890 2.564481 0.000000 11 O 5.081373 2.546058 4.446358 2.541194 2.542904 12 P 1.496160 3.967162 1.492232 3.779796 1.563424 13 P 4.037859 1.507694 4.176689 1.521237 1.724087 11 12 13 11 O 0.000000 12 P 3.975361 0.000000 13 P 1.508169 3.263540 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343935 2.095466 -0.035458 2 1 0 -1.645906 2.936044 -0.669268 3 1 0 -0.261390 2.027661 0.010020 4 1 0 -1.743574 2.261958 0.965850 5 8 0 -1.903097 0.925858 -0.595799 6 8 0 -1.933768 -0.545100 1.444864 7 8 0 2.378964 -0.843579 1.127945 8 8 0 -1.986671 -1.534005 -0.915836 9 8 0 1.773975 1.469218 0.259625 10 8 0 0.138220 -0.485403 -0.023794 11 8 0 2.288821 -0.404230 -1.378299 12 15 0 -1.423179 -0.534827 0.038562 13 15 0 1.800707 -0.029208 -0.001462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7239238 0.7194435 0.6445362 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 827.1102609232 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.97903656 A.U. after 14 cycles Convg = 0.6225D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004873326 -0.014622698 -0.004349263 2 1 0.000158529 0.001228389 0.000042138 3 1 -0.000926834 0.001636989 0.000795170 4 1 0.000301629 0.001265237 0.000461660 5 8 0.007718721 0.014038379 0.000285460 6 8 0.000120927 -0.000056713 0.000610905 7 8 -0.000304790 -0.000794486 -0.000220835 8 8 -0.001180670 -0.000020846 0.000428531 9 8 -0.002039904 -0.003117184 -0.000790738 10 8 -0.012536852 -0.000492217 -0.001807994 11 8 -0.000387605 -0.000473440 -0.000441791 12 15 0.004691532 -0.005159695 0.003271681 13 15 0.009258642 0.006568286 0.001715076 ------------------------------------------------------------------- Cartesian Forces: Max 0.014622698 RMS 0.004778366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012026552 RMS 0.003149653 Search for a local minimum. Step number 3 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 Trust test= 2.18D+00 RLast= 1.29D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.01098 0.01571 0.02126 0.03899 0.10057 Eigenvalues --- 0.10536 0.15188 0.15755 0.15964 0.16000 Eigenvalues --- 0.17190 0.17557 0.18009 0.19187 0.21872 Eigenvalues --- 0.24646 0.25000 0.25000 0.25000 0.25519 Eigenvalues --- 0.28362 0.34287 0.34656 0.34699 0.36393 Eigenvalues --- 0.41671 0.56256 0.68784 0.74418 0.74549 Eigenvalues --- 0.78335 0.79440 1.013481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44855135D-03. Quartic linear search produced a step of 0.01292. Iteration 1 RMS(Cart)= 0.03973581 RMS(Int)= 0.00132710 Iteration 2 RMS(Cart)= 0.00150138 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06964 0.00088 0.00001 0.00295 0.00296 2.07259 R2 2.05152 -0.00104 -0.00014 -0.00503 -0.00517 2.04635 R3 2.06149 0.00053 -0.00001 0.00166 0.00166 2.06315 R4 2.66888 -0.01203 -0.00076 -0.03941 -0.04017 2.62871 R5 3.14305 0.00360 0.00017 0.01130 0.01147 3.15452 R6 2.82733 0.00053 0.00003 0.00099 0.00102 2.82835 R7 2.84913 0.00016 0.00003 0.00038 0.00041 2.84954 R8 2.81991 0.00021 0.00001 0.00022 0.00023 2.82014 R9 2.87472 -0.00324 -0.00008 -0.00550 -0.00558 2.86914 R10 2.95444 -0.00596 0.00003 -0.00858 -0.00855 2.94590 R11 3.25805 0.00686 0.00038 0.02478 0.02516 3.28321 R12 2.85003 0.00040 0.00003 0.00076 0.00079 2.85081 A1 1.92529 -0.00120 -0.00006 -0.00687 -0.00697 1.91833 A2 1.88919 -0.00134 0.00002 -0.01066 -0.01066 1.87854 A3 1.87218 0.00052 -0.00009 -0.00138 -0.00150 1.87068 A4 1.91387 -0.00144 0.00003 -0.00633 -0.00639 1.90748 A5 1.93874 0.00225 0.00011 0.01907 0.01911 1.95785 A6 1.92359 0.00116 0.00000 0.00555 0.00549 1.92909 A7 2.05075 -0.00204 0.00022 -0.00176 -0.00153 2.04922 A8 2.89963 -0.00560 0.00046 -0.01147 -0.01102 2.88861 A9 1.84009 0.00241 -0.00011 0.00996 0.00987 1.84997 A10 1.80817 0.00165 -0.00033 -0.00032 -0.00066 1.80751 A11 1.81852 -0.00887 0.00053 -0.02006 -0.01952 1.79900 A12 2.05748 -0.00071 0.00004 -0.00256 -0.00254 2.05494 A13 1.95900 0.00157 0.00002 0.00611 0.00615 1.96515 A14 1.95281 0.00262 -0.00012 0.00387 0.00371 1.95652 A15 1.99349 0.00227 0.00004 0.00907 0.00909 2.00258 A16 1.80968 -0.00045 -0.00017 -0.00323 -0.00341 1.80626 A17 2.01022 0.00053 -0.00001 -0.00068 -0.00073 2.00950 A18 1.81926 -0.00427 0.00026 -0.00825 -0.00802 1.81124 A19 1.99029 0.00151 0.00003 0.00500 0.00500 1.99529 A20 1.80746 -0.00094 -0.00017 -0.00606 -0.00626 1.80121 D1 2.98952 0.00004 -0.00009 -0.01745 -0.01752 2.97199 D2 0.88422 -0.00014 -0.00001 -0.01940 -0.01937 0.86485 D3 -1.24060 -0.00062 -0.00013 -0.02798 -0.02817 -1.26877 D4 1.14269 -0.00212 0.00070 -0.05319 -0.05252 1.09017 D5 -2.96811 -0.00095 0.00053 -0.05147 -0.05096 -3.01907 D6 -0.92291 -0.00094 0.00049 -0.05538 -0.05485 -0.97775 D7 0.63324 0.00018 0.00011 0.00758 0.00767 0.64091 D8 -1.34900 0.00158 -0.00007 0.00430 0.00425 -1.34475 D9 2.57552 -0.00148 -0.00004 -0.00176 -0.00181 2.57371 D10 2.04529 0.00032 -0.00013 0.00920 0.00906 2.05435 D11 -0.04606 -0.00020 -0.00021 0.00399 0.00379 -0.04228 D12 -2.13291 0.00032 -0.00029 0.00449 0.00420 -2.12871 Item Value Threshold Converged? Maximum Force 0.012027 0.000450 NO RMS Force 0.003150 0.000300 NO Maximum Displacement 0.162122 0.001800 NO RMS Displacement 0.039717 0.001200 NO Predicted change in Energy=-7.383972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249146 2.117932 -0.045986 2 1 0 -1.470971 2.961601 -0.710757 3 1 0 -0.178391 2.023153 0.084901 4 1 0 -1.713466 2.326912 0.919776 5 8 0 -1.810290 0.982653 -0.621566 6 8 0 -1.932479 -0.459954 1.453897 7 8 0 2.381624 -0.922428 1.134601 8 8 0 -2.025412 -1.479720 -0.890873 9 8 0 1.832839 1.403572 0.249302 10 8 0 0.141419 -0.506641 -0.015775 11 8 0 2.296815 -0.498054 -1.374355 12 15 0 -1.416063 -0.494093 0.049526 13 15 0 1.829115 -0.094421 0.001933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096770 0.000000 3 H 1.082881 1.784522 0.000000 4 H 1.091770 1.766429 1.773623 0.000000 5 O 1.391055 2.009807 2.060299 2.047472 0.000000 6 O 3.059754 4.075016 3.334186 2.846028 2.530533 7 O 4.880580 5.773518 4.041286 5.232028 4.928042 8 O 3.776178 4.479417 4.078449 4.226843 2.486380 9 O 3.177441 3.776814 2.110913 3.725368 3.769346 10 O 2.970348 3.887351 2.551915 3.513527 2.528665 11 O 4.602368 5.158079 3.822638 5.415332 4.430293 12 P 2.619095 3.538765 2.805283 2.967128 1.669299 13 P 3.791107 4.553874 2.919090 4.388071 3.846311 6 7 8 9 10 6 O 0.000000 7 O 4.350553 0.000000 8 O 2.558614 4.882119 0.000000 9 O 4.370514 2.548567 4.949694 0.000000 10 O 2.542275 2.552403 2.531370 2.565167 0.000000 11 O 5.087965 2.546006 4.458595 2.543171 2.547851 12 P 1.496699 3.972818 1.492353 3.767812 1.558901 13 P 4.048629 1.507911 4.192080 1.518285 1.737400 11 12 13 11 O 0.000000 12 P 3.976546 0.000000 13 P 1.508586 3.270044 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344482 2.081627 -0.029707 2 1 0 -1.593623 2.923928 -0.686489 3 1 0 -0.271290 2.021226 0.101599 4 1 0 -1.816400 2.265578 0.937462 5 8 0 -1.867014 0.934013 -0.617052 6 8 0 -1.943096 -0.532130 1.444072 7 8 0 2.384299 -0.847748 1.125720 8 8 0 -1.999863 -1.531394 -0.910658 9 8 0 1.759280 1.467282 0.262482 10 8 0 0.132582 -0.495426 -0.023367 11 8 0 2.287772 -0.401862 -1.379078 12 15 0 -1.424516 -0.535314 0.040087 13 15 0 1.805617 -0.027511 0.000495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7271132 0.7197737 0.6455432 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 827.4440163263 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.97987553 A.U. after 11 cycles Convg = 0.4444D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003280015 -0.000968611 0.000183580 2 1 0.001095741 0.001906386 0.000428471 3 1 0.001025141 0.000274125 -0.000763744 4 1 -0.000267430 0.001539022 0.001467106 5 8 0.000917823 -0.000511711 -0.001667583 6 8 0.000042268 0.001062376 -0.000569071 7 8 -0.000168586 0.000822822 -0.000578442 8 8 -0.001407458 -0.000131578 0.000625957 9 8 0.000236702 -0.002247658 0.000293369 10 8 -0.006859971 -0.002101638 -0.000225272 11 8 0.000121779 0.000468275 0.000947757 12 15 0.004440681 -0.002700243 0.000204680 13 15 0.004103324 0.002588433 -0.000346808 ------------------------------------------------------------------- Cartesian Forces: Max 0.006859971 RMS 0.001897258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004560801 RMS 0.001435515 Search for a local minimum. Step number 4 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 Trust test= 1.14D+00 RLast= 1.18D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01070 0.01179 0.02083 0.03908 0.09717 Eigenvalues --- 0.10654 0.13212 0.15643 0.16000 0.16467 Eigenvalues --- 0.17354 0.17703 0.17817 0.20151 0.21769 Eigenvalues --- 0.23429 0.25000 0.25000 0.25217 0.26116 Eigenvalues --- 0.28091 0.34305 0.34668 0.34846 0.40618 Eigenvalues --- 0.47942 0.56588 0.68594 0.74467 0.75110 Eigenvalues --- 0.78522 0.79417 0.897871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.73049628D-04. Quartic linear search produced a step of 0.17867. Iteration 1 RMS(Cart)= 0.05271946 RMS(Int)= 0.00132257 Iteration 2 RMS(Cart)= 0.00190539 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00003382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07259 0.00099 0.00053 0.00345 0.00398 2.07657 R2 2.04635 0.00090 -0.00092 0.00218 0.00125 2.04760 R3 2.06315 0.00171 0.00030 0.00549 0.00579 2.06893 R4 2.62871 0.00221 -0.00718 0.00055 -0.00663 2.62208 R5 3.15452 0.00224 0.00205 0.00714 0.00919 3.16371 R6 2.82835 -0.00052 0.00018 -0.00062 -0.00044 2.82791 R7 2.84954 -0.00095 0.00007 -0.00132 -0.00124 2.84830 R8 2.82014 0.00027 0.00004 0.00044 0.00048 2.82062 R9 2.86914 -0.00217 -0.00100 -0.00413 -0.00512 2.86402 R10 2.94590 -0.00256 -0.00153 -0.00644 -0.00797 2.93793 R11 3.28321 0.00456 0.00449 0.01756 0.02205 3.30526 R12 2.85081 -0.00095 0.00014 -0.00128 -0.00114 2.84968 A1 1.91833 -0.00173 -0.00125 -0.01607 -0.01732 1.90100 A2 1.87854 -0.00138 -0.00190 -0.00922 -0.01124 1.86729 A3 1.87068 0.00250 -0.00027 0.01562 0.01528 1.88596 A4 1.90748 -0.00021 -0.00114 -0.00052 -0.00172 1.90577 A5 1.95785 -0.00100 0.00341 -0.00470 -0.00132 1.95652 A6 1.92909 0.00181 0.00098 0.01462 0.01552 1.94460 A7 2.04922 0.00111 -0.00027 0.00395 0.00367 2.05289 A8 2.88861 -0.00263 -0.00197 -0.01365 -0.01562 2.87299 A9 1.84997 -0.00179 0.00176 -0.00998 -0.00822 1.84174 A10 1.80751 -0.00023 -0.00012 -0.00100 -0.00111 1.80640 A11 1.79900 0.00077 -0.00349 -0.00091 -0.00440 1.79460 A12 2.05494 -0.00048 -0.00045 -0.00359 -0.00410 2.05084 A13 1.96515 -0.00004 0.00110 0.00114 0.00220 1.96735 A14 1.95652 0.00163 0.00066 0.01238 0.01302 1.96954 A15 2.00258 -0.00104 0.00162 -0.00393 -0.00232 2.00026 A16 1.80626 0.00025 -0.00061 -0.00023 -0.00084 1.80542 A17 2.00950 -0.00021 -0.00013 -0.00033 -0.00046 2.00903 A18 1.81124 0.00023 -0.00143 -0.00124 -0.00268 1.80856 A19 1.99529 -0.00004 0.00089 0.00194 0.00282 1.99812 A20 1.80121 0.00124 -0.00112 0.00458 0.00346 1.80467 D1 2.97199 -0.00054 -0.00313 0.00338 0.00016 2.97215 D2 0.86485 0.00056 -0.00346 0.01579 0.01237 0.87722 D3 -1.26877 0.00023 -0.00503 0.00925 0.00427 -1.26450 D4 1.09017 -0.00054 -0.00938 -0.07728 -0.08667 1.00350 D5 -3.01907 -0.00209 -0.00911 -0.08682 -0.09591 -3.11498 D6 -0.97775 -0.00009 -0.00980 -0.07396 -0.08377 -1.06152 D7 0.64091 -0.00028 0.00137 0.01628 0.01765 0.65857 D8 -1.34475 0.00140 0.00076 0.02795 0.02874 -1.31601 D9 2.57371 0.00051 -0.00032 0.01964 0.01928 2.59300 D10 2.05435 -0.00002 0.00162 0.03435 0.03597 2.09033 D11 -0.04228 0.00094 0.00068 0.03934 0.04002 -0.00226 D12 -2.12871 0.00037 0.00075 0.03580 0.03655 -2.09216 Item Value Threshold Converged? Maximum Force 0.004561 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.166192 0.001800 NO RMS Displacement 0.053253 0.001200 NO Predicted change in Energy=-3.676261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277355 2.123364 -0.049922 2 1 0 -1.461222 2.969915 -0.725989 3 1 0 -0.213759 2.054067 0.145084 4 1 0 -1.801411 2.341895 0.886168 5 8 0 -1.773461 0.976135 -0.652442 6 8 0 -1.912641 -0.405347 1.458347 7 8 0 2.413610 -0.972861 1.096827 8 8 0 -2.046299 -1.490285 -0.851504 9 8 0 1.850175 1.373530 0.291775 10 8 0 0.151220 -0.529812 -0.017678 11 8 0 2.308343 -0.472394 -1.395818 12 15 0 -1.401386 -0.494991 0.054783 13 15 0 1.849778 -0.112703 -0.005005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098873 0.000000 3 H 1.083543 1.775869 0.000000 4 H 1.094831 1.763289 1.775581 0.000000 5 O 1.387546 2.019421 2.056855 2.057523 0.000000 6 O 3.012117 4.045677 3.264901 2.808399 2.526518 7 O 4.952259 5.820865 4.119609 5.366413 4.938632 8 O 3.780512 4.500162 4.112642 4.214864 2.489437 9 O 3.234262 3.814399 2.178181 3.824280 3.765661 10 O 3.013504 3.917877 2.614600 3.588370 2.524915 11 O 4.626729 5.148571 3.888236 5.478846 4.394538 12 P 2.623381 3.552289 2.813593 2.983143 1.674162 13 P 3.844603 4.580947 2.995931 4.488922 3.838307 6 7 8 9 10 6 O 0.000000 7 O 4.378267 0.000000 8 O 2.555458 4.894334 0.000000 9 O 4.322508 2.543839 4.969007 0.000000 10 O 2.540406 2.560630 2.539067 2.570004 0.000000 11 O 5.095827 2.544568 4.505029 2.542700 2.560419 12 P 1.496466 3.983517 1.492608 3.757683 1.554685 13 P 4.047572 1.507254 4.218259 1.515574 1.749069 11 12 13 11 O 0.000000 12 P 3.983320 0.000000 13 P 1.507985 3.274108 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409862 2.074289 -0.035375 2 1 0 -1.629619 2.918589 -0.703497 3 1 0 -0.344914 2.051347 0.163182 4 1 0 -1.946626 2.259065 0.900786 5 8 0 -1.851168 0.912030 -0.651562 6 8 0 -1.934896 -0.496186 1.444436 7 8 0 2.413934 -0.862853 1.094513 8 8 0 -2.010907 -1.562037 -0.876889 9 8 0 1.747287 1.463759 0.311204 10 8 0 0.137711 -0.511462 -0.024484 11 8 0 2.294869 -0.341833 -1.393294 12 15 0 -1.415120 -0.547943 0.042094 13 15 0 1.815499 -0.017796 -0.000735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7279966 0.7154740 0.6417209 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 826.2682539146 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98025529 A.U. after 11 cycles Convg = 0.6764D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088900 0.002073859 0.001895028 2 1 0.000193188 -0.000206776 -0.000402981 3 1 0.000694536 -0.000725940 -0.000395297 4 1 0.000020752 -0.000702294 -0.000263955 5 8 -0.001349415 -0.000186452 -0.001967800 6 8 0.000135476 0.000080956 0.000315541 7 8 -0.000726406 -0.000392386 -0.000531128 8 8 0.000774909 -0.000197807 -0.000099723 9 8 -0.000498260 -0.000469451 -0.000176648 10 8 -0.002592719 -0.004130549 -0.001300470 11 8 -0.000958674 -0.000013256 0.000629011 12 15 0.001387572 0.001856406 0.001480199 13 15 0.003007941 0.003013692 0.000818223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130549 RMS 0.001349157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005621331 RMS 0.001182363 Search for a local minimum. Step number 5 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 5 Trust test= 1.03D+00 RLast= 1.79D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00916 0.01150 0.02194 0.03751 0.09035 Eigenvalues --- 0.10253 0.11725 0.15695 0.16005 0.16454 Eigenvalues --- 0.17501 0.17566 0.17835 0.19487 0.21745 Eigenvalues --- 0.24193 0.25000 0.25150 0.26384 0.27150 Eigenvalues --- 0.32535 0.34320 0.34769 0.35577 0.40443 Eigenvalues --- 0.46694 0.56483 0.68363 0.74496 0.74999 Eigenvalues --- 0.78507 0.79411 0.829451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.96172155D-04. Quartic linear search produced a step of 0.07664. Iteration 1 RMS(Cart)= 0.03607698 RMS(Int)= 0.00067239 Iteration 2 RMS(Cart)= 0.00074169 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 0.00006 0.00030 0.00194 0.00224 2.07881 R2 2.04760 0.00066 0.00010 0.00088 0.00097 2.04857 R3 2.06893 -0.00038 0.00044 0.00095 0.00139 2.07032 R4 2.62208 0.00102 -0.00051 -0.00864 -0.00914 2.61294 R5 3.16371 0.00082 0.00070 0.00766 0.00836 3.17207 R6 2.82791 0.00025 -0.00003 0.00049 0.00046 2.82837 R7 2.84830 -0.00044 -0.00010 -0.00086 -0.00095 2.84735 R8 2.82062 -0.00014 0.00004 0.00002 0.00005 2.82067 R9 2.86402 -0.00050 -0.00039 -0.00356 -0.00395 2.86007 R10 2.93793 -0.00169 -0.00061 -0.00616 -0.00677 2.93116 R11 3.30526 0.00132 0.00169 0.01671 0.01840 3.32366 R12 2.84968 -0.00087 -0.00009 -0.00138 -0.00147 2.84821 A1 1.90100 0.00029 -0.00133 -0.00566 -0.00699 1.89401 A2 1.86729 0.00082 -0.00086 0.00212 0.00124 1.86853 A3 1.88596 -0.00008 0.00117 0.00335 0.00451 1.89047 A4 1.90577 0.00069 -0.00013 0.00319 0.00305 1.90882 A5 1.95652 -0.00117 -0.00010 -0.00560 -0.00571 1.95081 A6 1.94460 -0.00045 0.00119 0.00272 0.00390 1.94850 A7 2.05289 -0.00277 0.00028 -0.00843 -0.00815 2.04474 A8 2.87299 -0.00562 -0.00120 -0.02608 -0.02728 2.84572 A9 1.84174 0.00043 -0.00063 0.00152 0.00089 1.84263 A10 1.80640 0.00035 -0.00009 -0.00109 -0.00117 1.80522 A11 1.79460 -0.00015 -0.00034 0.00210 0.00176 1.79636 A12 2.05084 0.00049 -0.00031 0.00035 0.00004 2.05088 A13 1.96735 -0.00018 0.00017 0.00046 0.00062 1.96797 A14 1.96954 -0.00084 0.00100 -0.00277 -0.00177 1.96777 A15 2.00026 0.00129 -0.00018 0.00656 0.00636 2.00663 A16 1.80542 -0.00134 -0.00006 -0.00739 -0.00748 1.79794 A17 2.00903 0.00060 -0.00004 0.00081 0.00073 2.00976 A18 1.80856 -0.00063 -0.00021 -0.00108 -0.00130 1.80726 A19 1.99812 0.00080 0.00022 0.00488 0.00507 2.00319 A20 1.80467 -0.00161 0.00027 -0.00785 -0.00761 1.79705 D1 2.97215 -0.00031 0.00001 -0.00102 -0.00102 2.97113 D2 0.87722 0.00009 0.00095 0.00723 0.00817 0.88539 D3 -1.26450 0.00038 0.00033 0.00516 0.00550 -1.25900 D4 1.00350 0.00001 -0.00664 -0.02001 -0.02665 0.97684 D5 -3.11498 0.00095 -0.00735 -0.01942 -0.02677 3.14143 D6 -1.06152 0.00011 -0.00642 -0.02206 -0.02848 -1.09000 D7 0.65857 0.00055 0.00135 0.02113 0.02249 0.68105 D8 -1.31601 0.00021 0.00220 0.01801 0.02021 -1.29579 D9 2.59300 0.00054 0.00148 0.01988 0.02136 2.61435 D10 2.09033 0.00077 0.00276 0.03524 0.03797 2.12830 D11 -0.00226 0.00016 0.00307 0.03149 0.03456 0.03230 D12 -2.09216 0.00020 0.00280 0.02979 0.03262 -2.05954 Item Value Threshold Converged? Maximum Force 0.005621 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.119710 0.001800 NO RMS Displacement 0.036164 0.001200 NO Predicted change in Energy=-1.506998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275681 2.116737 -0.063323 2 1 0 -1.441512 2.964561 -0.744369 3 1 0 -0.213889 2.042948 0.142427 4 1 0 -1.811041 2.341344 0.865766 5 8 0 -1.761706 0.972161 -0.667977 6 8 0 -1.902326 -0.376888 1.469126 7 8 0 2.426217 -1.008897 1.060509 8 8 0 -2.058940 -1.497116 -0.822654 9 8 0 1.831437 1.364925 0.355123 10 8 0 0.148776 -0.548752 -0.015970 11 8 0 2.292622 -0.410188 -1.408503 12 15 0 -1.399281 -0.494119 0.064369 13 15 0 1.850917 -0.106202 0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100059 0.000000 3 H 1.084057 1.772804 0.000000 4 H 1.095566 1.765640 1.778525 0.000000 5 O 1.382708 2.019410 2.049165 2.056567 0.000000 6 O 2.993201 4.034500 3.235206 2.785887 2.531189 7 O 4.973594 5.831405 4.138453 5.405220 4.944791 8 O 3.774919 4.504876 4.107024 4.200713 2.491907 9 O 3.224050 3.805248 2.165252 3.805495 3.756551 10 O 3.022606 3.924659 2.621740 3.601527 2.527495 11 O 4.574674 5.076786 3.834822 5.439051 4.347050 12 P 2.616897 3.552225 2.801420 2.975169 1.678588 13 P 3.836807 4.563321 2.983710 4.488852 3.828869 6 7 8 9 10 6 O 0.000000 7 O 4.393483 0.000000 8 O 2.555718 4.888895 0.000000 9 O 4.268010 2.546834 4.971265 0.000000 10 O 2.538123 2.560719 2.534589 2.575115 0.000000 11 O 5.087185 2.544076 4.523353 2.544424 2.560161 12 P 1.496709 3.986443 1.492636 3.738733 1.551103 13 P 4.039572 1.506751 4.230668 1.513484 1.758804 11 12 13 11 O 0.000000 12 P 3.975745 0.000000 13 P 1.507207 3.273897 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404843 2.068041 -0.033548 2 1 0 -1.605786 2.921005 -0.698533 3 1 0 -0.341522 2.037232 0.175206 4 1 0 -1.952746 2.250331 0.897494 5 8 0 -1.837649 0.915272 -0.662581 6 8 0 -1.925538 -0.480680 1.447042 7 8 0 2.428103 -0.912416 1.044426 8 8 0 -2.024670 -1.561192 -0.866906 9 8 0 1.731109 1.446263 0.383216 10 8 0 0.136140 -0.532250 -0.032447 11 8 0 2.276406 -0.271487 -1.412914 12 15 0 -1.413079 -0.547740 0.042398 13 15 0 1.816939 -0.015253 -0.000502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7297739 0.7173559 0.6435428 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 826.7100089636 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98043502 A.U. after 11 cycles Convg = 0.3617D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002486959 0.005378501 0.002367450 2 1 -0.000430064 -0.000536127 -0.000233688 3 1 0.000132219 0.000038813 0.000707208 4 1 0.000367236 -0.000739550 -0.000689951 5 8 -0.003206588 -0.004493623 -0.001912184 6 8 -0.000395481 0.000355959 -0.000010133 7 8 0.000213344 0.000643514 -0.000342354 8 8 0.000329083 -0.000463878 -0.000343499 9 8 0.000842880 0.000187209 0.000049630 10 8 0.001297385 -0.003437717 -0.001429677 11 8 0.000257897 0.000746712 0.000534875 12 15 -0.000615889 0.002652210 0.001016283 13 15 -0.001278982 -0.000332025 0.000286040 ------------------------------------------------------------------- Cartesian Forces: Max 0.005378501 RMS 0.001647315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005267556 RMS 0.001194827 Search for a local minimum. Step number 6 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 5 6 Trust test= 1.19D+00 RLast= 9.54D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00531 0.01128 0.02151 0.03521 0.09862 Eigenvalues --- 0.10757 0.11875 0.15757 0.16024 0.16977 Eigenvalues --- 0.17469 0.17821 0.18446 0.18974 0.21972 Eigenvalues --- 0.24358 0.25007 0.25118 0.26841 0.29010 Eigenvalues --- 0.32142 0.34330 0.34676 0.36386 0.41367 Eigenvalues --- 0.55434 0.56128 0.68359 0.74384 0.74535 Eigenvalues --- 0.78526 0.79599 0.889291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80054012D-04. Quartic linear search produced a step of 0.24914. Iteration 1 RMS(Cart)= 0.06061368 RMS(Int)= 0.00173181 Iteration 2 RMS(Cart)= 0.00208170 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07881 -0.00020 0.00056 0.00070 0.00126 2.08007 R2 2.04857 0.00026 0.00024 0.00149 0.00173 2.05030 R3 2.07032 -0.00092 0.00035 -0.00180 -0.00145 2.06887 R4 2.61294 0.00527 -0.00228 0.00814 0.00586 2.61880 R5 3.17207 -0.00027 0.00208 0.00390 0.00599 3.17806 R6 2.82837 0.00015 0.00011 0.00039 0.00050 2.82888 R7 2.84735 -0.00055 -0.00024 -0.00129 -0.00152 2.84582 R8 2.82067 0.00037 0.00001 0.00064 0.00065 2.82133 R9 2.86007 0.00018 -0.00098 -0.00215 -0.00314 2.85693 R10 2.93116 0.00145 -0.00169 -0.00266 -0.00435 2.92681 R11 3.32366 0.00035 0.00458 0.01202 0.01661 3.34026 R12 2.84821 -0.00057 -0.00037 -0.00158 -0.00194 2.84626 A1 1.89401 0.00063 -0.00174 0.00013 -0.00161 1.89240 A2 1.86853 0.00052 0.00031 0.00197 0.00228 1.87081 A3 1.89047 -0.00079 0.00112 -0.00117 -0.00005 1.89042 A4 1.90882 -0.00025 0.00076 -0.00089 -0.00012 1.90870 A5 1.95081 0.00081 -0.00142 0.00285 0.00143 1.95224 A6 1.94850 -0.00089 0.00097 -0.00285 -0.00188 1.94662 A7 2.04474 0.00011 -0.00203 -0.00561 -0.00764 2.03710 A8 2.84572 -0.00374 -0.00680 -0.03393 -0.04073 2.80499 A9 1.84263 -0.00077 0.00022 -0.00331 -0.00309 1.83954 A10 1.80522 -0.00021 -0.00029 -0.00178 -0.00208 1.80314 A11 1.79636 0.00162 0.00044 0.00097 0.00141 1.79777 A12 2.05088 0.00024 0.00001 0.00120 0.00121 2.05208 A13 1.96797 0.00053 0.00015 0.00522 0.00537 1.97334 A14 1.96777 -0.00122 -0.00044 -0.00319 -0.00363 1.96414 A15 2.00663 -0.00105 0.00159 -0.00012 0.00146 2.00809 A16 1.79794 0.00091 -0.00186 -0.00044 -0.00231 1.79563 A17 2.00976 -0.00035 0.00018 0.00032 0.00049 2.01025 A18 1.80726 0.00158 -0.00032 0.00218 0.00185 1.80911 A19 2.00319 -0.00122 0.00126 -0.00181 -0.00055 2.00264 A20 1.79705 0.00109 -0.00190 0.00045 -0.00145 1.79560 D1 2.97113 0.00032 -0.00025 0.00134 0.00109 2.97222 D2 0.88539 -0.00043 0.00204 0.00021 0.00225 0.88764 D3 -1.25900 -0.00005 0.00137 0.00137 0.00275 -1.25625 D4 0.97684 0.00044 -0.00664 -0.05306 -0.05970 0.91714 D5 3.14143 0.00024 -0.00667 -0.05415 -0.06082 3.08061 D6 -1.09000 -0.00055 -0.00710 -0.05796 -0.06505 -1.15505 D7 0.68105 0.00045 0.00560 0.02984 0.03545 0.71650 D8 -1.29579 0.00023 0.00504 0.03092 0.03595 -1.25984 D9 2.61435 0.00058 0.00532 0.02701 0.03233 2.64668 D10 2.12830 0.00015 0.00946 0.05095 0.06040 2.18870 D11 0.03230 0.00029 0.00861 0.05038 0.05899 0.09129 D12 -2.05954 0.00056 0.00813 0.05131 0.05944 -2.00010 Item Value Threshold Converged? Maximum Force 0.005268 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.178844 0.001800 NO RMS Displacement 0.060926 0.001200 NO Predicted change in Energy=-1.506583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280164 2.116335 -0.080929 2 1 0 -1.419617 2.956324 -0.778472 3 1 0 -0.227197 2.052387 0.172719 4 1 0 -1.857419 2.345263 0.820709 5 8 0 -1.733914 0.960083 -0.695471 6 8 0 -1.884724 -0.319460 1.483103 7 8 0 2.458500 -1.070524 0.994596 8 8 0 -2.078289 -1.507502 -0.773053 9 8 0 1.819752 1.333008 0.449763 10 8 0 0.151130 -0.583256 -0.014248 11 8 0 2.275279 -0.318633 -1.427705 12 15 0 -1.392127 -0.492481 0.080123 13 15 0 1.854383 -0.111032 0.003491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100725 0.000000 3 H 1.084973 1.773058 0.000000 4 H 1.094798 1.767045 1.778564 0.000000 5 O 1.385810 2.022535 2.053552 2.057371 0.000000 6 O 2.957159 4.007718 3.176501 2.745953 2.531039 7 O 5.028960 5.865072 4.200122 5.506814 4.955404 8 O 3.774684 4.512164 4.122358 4.175244 2.492708 9 O 3.241098 3.825863 2.187295 3.831952 3.752223 10 O 3.056279 3.947139 2.669213 3.647965 2.529694 11 O 4.514870 4.979869 3.800721 5.406561 4.271406 12 P 2.616180 3.554180 2.800355 2.969470 1.681757 13 P 3.846255 4.554033 3.006991 4.525341 3.809424 6 7 8 9 10 6 O 0.000000 7 O 4.434674 0.000000 8 O 2.557176 4.888557 0.000000 9 O 4.185879 2.545939 4.975792 0.000000 10 O 2.540935 2.564986 2.529886 2.582958 0.000000 11 O 5.077246 2.542922 4.560212 2.541714 2.565130 12 P 1.496977 3.999716 1.492982 3.712845 1.548803 13 P 4.026614 1.505945 4.244886 1.511824 1.767592 11 12 13 11 O 0.000000 12 P 3.969085 0.000000 13 P 1.506178 3.269741 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421847 2.062689 -0.034811 2 1 0 -1.598796 2.916327 -0.706812 3 1 0 -0.368203 2.042005 0.223207 4 1 0 -2.013740 2.235025 0.869924 5 8 0 -1.815906 0.905569 -0.687698 6 8 0 -1.914340 -0.447297 1.449173 7 8 0 2.462521 -0.971089 0.964344 8 8 0 -2.039362 -1.572184 -0.843892 9 8 0 1.710038 1.414482 0.490397 10 8 0 0.138867 -0.565037 -0.043082 11 8 0 2.254146 -0.153580 -1.434554 12 15 0 -1.407401 -0.552247 0.044561 13 15 0 1.817007 -0.011512 -0.000225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7322371 0.7181879 0.6444272 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 826.7641161934 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98064094 A.U. after 11 cycles Convg = 0.9137D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002193859 0.003958808 0.000963428 2 1 -0.000399393 -0.000991719 -0.000000653 3 1 -0.000611672 -0.000302843 0.000351622 4 1 0.000424535 -0.000538170 -0.000610659 5 8 -0.002106006 -0.002975135 0.000306360 6 8 -0.000179555 -0.000282698 -0.000152844 7 8 0.000097050 0.000052947 0.000182068 8 8 0.000329330 -0.000950260 -0.000039549 9 8 0.000535892 0.001057269 0.000561499 10 8 0.005144639 -0.003658686 -0.000964520 11 8 0.000374129 0.000144315 -0.000276509 12 15 -0.002886668 0.004696085 -0.000322476 13 15 -0.002916140 -0.000209913 0.000002233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005144639 RMS 0.001756616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004387465 RMS 0.001149042 Search for a local minimum. Step number 7 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 5 6 7 Trust test= 1.37D+00 RLast= 1.67D-01 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00435 0.01125 0.02162 0.03268 0.09805 Eigenvalues --- 0.10273 0.11119 0.15814 0.16063 0.16747 Eigenvalues --- 0.17449 0.17902 0.18437 0.19598 0.21985 Eigenvalues --- 0.24265 0.24999 0.25038 0.26290 0.28771 Eigenvalues --- 0.33617 0.34354 0.35175 0.36961 0.41663 Eigenvalues --- 0.48790 0.60306 0.69545 0.74495 0.75769 Eigenvalues --- 0.78550 0.79036 0.810771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40378744D-04. Quartic linear search produced a step of 0.54776. Iteration 1 RMS(Cart)= 0.07025197 RMS(Int)= 0.00266241 Iteration 2 RMS(Cart)= 0.00311054 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08007 -0.00071 0.00069 -0.00109 -0.00040 2.07967 R2 2.05030 -0.00049 0.00095 -0.00117 -0.00022 2.05008 R3 2.06887 -0.00084 -0.00080 -0.00170 -0.00249 2.06638 R4 2.61880 0.00261 0.00321 0.00203 0.00524 2.62405 R5 3.17806 -0.00110 0.00328 0.00174 0.00503 3.18309 R6 2.82888 -0.00012 0.00028 0.00002 0.00030 2.82917 R7 2.84582 0.00013 -0.00083 -0.00031 -0.00114 2.84468 R8 2.82133 0.00052 0.00036 0.00094 0.00130 2.82263 R9 2.85693 0.00116 -0.00172 -0.00053 -0.00225 2.85469 R10 2.92681 0.00341 -0.00238 0.00250 0.00012 2.92693 R11 3.34026 -0.00156 0.00910 0.00603 0.01513 3.35539 R12 2.84626 0.00035 -0.00107 -0.00018 -0.00125 2.84502 A1 1.89240 0.00083 -0.00088 0.00181 0.00093 1.89332 A2 1.87081 0.00051 0.00125 0.00299 0.00424 1.87504 A3 1.89042 -0.00092 -0.00003 -0.00191 -0.00194 1.88848 A4 1.90870 -0.00008 -0.00007 -0.00019 -0.00026 1.90844 A5 1.95224 0.00011 0.00078 -0.00279 -0.00201 1.95023 A6 1.94662 -0.00041 -0.00103 0.00037 -0.00066 1.94596 A7 2.03710 0.00079 -0.00419 -0.00045 -0.00463 2.03247 A8 2.80499 -0.00439 -0.02231 -0.03685 -0.05916 2.74583 A9 1.83954 -0.00019 -0.00169 -0.00115 -0.00285 1.83669 A10 1.80314 0.00043 -0.00114 0.00270 0.00157 1.80471 A11 1.79777 0.00189 0.00077 0.00848 0.00925 1.80702 A12 2.05208 -0.00018 0.00066 -0.00225 -0.00160 2.05048 A13 1.97334 -0.00025 0.00294 -0.00069 0.00225 1.97559 A14 1.96414 -0.00117 -0.00199 -0.00457 -0.00657 1.95757 A15 2.00809 -0.00072 0.00080 -0.00088 -0.00008 2.00801 A16 1.79563 -0.00010 -0.00127 -0.00484 -0.00611 1.78952 A17 2.01025 -0.00019 0.00027 0.00024 0.00050 2.01075 A18 1.80911 0.00115 0.00102 0.00320 0.00421 1.81333 A19 2.00264 -0.00039 -0.00030 0.00177 0.00147 2.00411 A20 1.79560 0.00072 -0.00080 0.00012 -0.00068 1.79492 D1 2.97222 0.00015 0.00060 -0.00600 -0.00540 2.96682 D2 0.88764 -0.00036 0.00123 -0.00532 -0.00409 0.88355 D3 -1.25625 -0.00004 0.00150 -0.00331 -0.00181 -1.25807 D4 0.91714 0.00070 -0.03270 -0.00280 -0.03551 0.88163 D5 3.08061 0.00061 -0.03332 -0.00458 -0.03791 3.04270 D6 -1.15505 0.00022 -0.03563 -0.00530 -0.04092 -1.19597 D7 0.71650 0.00022 0.01942 0.02239 0.04183 0.75833 D8 -1.25984 -0.00051 0.01969 0.01926 0.03895 -1.22090 D9 2.64668 0.00125 0.01771 0.02816 0.04586 2.69254 D10 2.18870 0.00006 0.03309 0.03383 0.06691 2.25561 D11 0.09129 0.00043 0.03231 0.03552 0.06783 0.15912 D12 -2.00010 0.00010 0.03256 0.03222 0.06479 -1.93531 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.245791 0.001800 NO RMS Displacement 0.071374 0.001200 NO Predicted change in Energy=-1.604792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272549 2.113090 -0.107184 2 1 0 -1.393992 2.940416 -0.822663 3 1 0 -0.225299 2.047656 0.168305 4 1 0 -1.865620 2.356397 0.778686 5 8 0 -1.718754 0.946273 -0.713489 6 8 0 -1.860555 -0.272361 1.499831 7 8 0 2.487055 -1.127987 0.914769 8 8 0 -2.105532 -1.520509 -0.717964 9 8 0 1.785697 1.294254 0.576199 10 8 0 0.149879 -0.628325 -0.016185 11 8 0 2.247514 -0.188566 -1.435377 12 15 0 -1.389008 -0.493489 0.096208 13 15 0 1.846758 -0.106336 0.013491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100512 0.000000 3 H 1.084854 1.773381 0.000000 4 H 1.093480 1.768567 1.777229 0.000000 5 O 1.388585 2.023362 2.054511 2.058302 0.000000 6 O 2.935749 3.991690 3.135204 2.725884 2.530605 7 O 5.067898 5.884989 4.242497 5.577207 4.964132 8 O 3.777560 4.518529 4.129474 4.162682 2.496924 9 O 3.238885 3.844098 2.185886 3.808053 3.750408 10 O 3.089813 3.971128 2.708445 3.688174 2.541138 11 O 4.410507 4.840095 3.699634 5.319473 4.188110 12 P 2.617096 3.554723 2.795861 2.968971 1.684416 13 P 3.830207 4.525959 2.992836 4.520213 3.788055 6 7 8 9 10 6 O 0.000000 7 O 4.469464 0.000000 8 O 2.556658 4.889963 0.000000 9 O 4.074620 2.544363 4.973873 0.000000 10 O 2.543002 2.564903 2.524948 2.592899 0.000000 11 O 5.049624 2.542259 4.608445 2.541352 2.570519 12 P 1.497134 4.012043 1.493671 3.674937 1.548866 13 P 3.997617 1.505342 4.260928 1.510635 1.775598 11 12 13 11 O 0.000000 12 P 3.957654 0.000000 13 P 1.505519 3.259894 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407997 2.063601 -0.034170 2 1 0 -1.565206 2.917891 -0.709892 3 1 0 -0.359900 2.033718 0.244234 4 1 0 -2.015189 2.236125 0.858719 5 8 0 -1.796869 0.907868 -0.698418 6 8 0 -1.890093 -0.421240 1.453034 7 8 0 2.494960 -1.044694 0.854100 8 8 0 -2.067963 -1.571143 -0.823496 9 8 0 1.682514 1.355825 0.627775 10 8 0 0.140590 -0.609937 -0.066039 11 8 0 2.220832 -0.005306 -1.449725 12 15 0 -1.403336 -0.552343 0.043320 13 15 0 1.811103 -0.011679 -0.001046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7335430 0.7220224 0.6474531 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 827.3120935585 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98085586 A.U. after 12 cycles Convg = 0.3868D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002274693 0.002176931 -0.000746114 2 1 -0.000536542 -0.000824227 0.000130315 3 1 -0.000769876 0.000005880 0.000675436 4 1 0.000150842 -0.000297368 -0.000287119 5 8 -0.000883350 -0.003008662 0.001772139 6 8 -0.000212242 -0.000382416 -0.000306626 7 8 0.000431490 -0.000436218 0.000375421 8 8 0.000505725 -0.000531505 -0.000451554 9 8 0.000376663 0.001581589 0.000361564 10 8 0.007608894 -0.002304648 -0.001674783 11 8 0.000371806 0.000163838 -0.000862350 12 15 -0.004977952 0.005034305 0.000413230 13 15 -0.004340149 -0.001177499 0.000600442 ------------------------------------------------------------------- Cartesian Forces: Max 0.007608894 RMS 0.002074186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004696261 RMS 0.001218105 Search for a local minimum. Step number 8 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 4 5 6 7 8 Trust test= 1.34D+00 RLast= 1.65D-01 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00414 0.01130 0.02082 0.03206 0.09819 Eigenvalues --- 0.10247 0.11005 0.14748 0.15980 0.16336 Eigenvalues --- 0.17411 0.18009 0.18205 0.20260 0.22362 Eigenvalues --- 0.22658 0.25019 0.25045 0.26453 0.27309 Eigenvalues --- 0.33325 0.34379 0.35624 0.35785 0.41327 Eigenvalues --- 0.48385 0.62606 0.69543 0.72709 0.74530 Eigenvalues --- 0.78602 0.79350 0.827641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90881407D-04. Quartic linear search produced a step of 0.50690. Iteration 1 RMS(Cart)= 0.04892957 RMS(Int)= 0.00132542 Iteration 2 RMS(Cart)= 0.00153343 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07967 -0.00065 -0.00020 -0.00163 -0.00183 2.07783 R2 2.05008 -0.00057 -0.00011 0.00013 0.00001 2.05009 R3 2.06638 -0.00038 -0.00126 -0.00084 -0.00210 2.06427 R4 2.62405 0.00115 0.00266 0.00868 0.01134 2.63538 R5 3.18309 -0.00245 0.00255 -0.00614 -0.00359 3.17949 R6 2.82917 -0.00028 0.00015 -0.00044 -0.00029 2.82889 R7 2.84468 0.00070 -0.00058 0.00058 0.00000 2.84469 R8 2.82263 0.00037 0.00066 0.00034 0.00100 2.82363 R9 2.85469 0.00159 -0.00114 0.00226 0.00112 2.85581 R10 2.92693 0.00470 0.00006 0.00677 0.00683 2.93376 R11 3.35539 -0.00297 0.00767 -0.00876 -0.00109 3.35431 R12 2.84502 0.00092 -0.00063 0.00059 -0.00004 2.84498 A1 1.89332 0.00079 0.00047 0.00577 0.00624 1.89957 A2 1.87504 0.00019 0.00215 0.00191 0.00405 1.87909 A3 1.88848 -0.00082 -0.00098 -0.00257 -0.00356 1.88493 A4 1.90844 -0.00037 -0.00013 -0.00086 -0.00100 1.90744 A5 1.95023 0.00076 -0.00102 0.00042 -0.00061 1.94962 A6 1.94596 -0.00053 -0.00034 -0.00432 -0.00467 1.94129 A7 2.03247 0.00189 -0.00235 0.00440 0.00205 2.03452 A8 2.74583 -0.00309 -0.02999 -0.01613 -0.04611 2.69972 A9 1.83669 0.00030 -0.00145 0.00131 -0.00016 1.83652 A10 1.80471 -0.00001 0.00079 -0.00119 -0.00037 1.80434 A11 1.80702 0.00075 0.00469 0.00392 0.00860 1.81562 A12 2.05048 0.00009 -0.00081 0.00129 0.00047 2.05095 A13 1.97559 0.00044 0.00114 0.00287 0.00398 1.97957 A14 1.95757 -0.00136 -0.00333 -0.00735 -0.01069 1.94689 A15 2.00801 -0.00021 -0.00004 0.00042 0.00038 2.00839 A16 1.78952 0.00025 -0.00310 0.00024 -0.00286 1.78665 A17 2.01075 -0.00021 0.00025 -0.00021 0.00004 2.01079 A18 1.81333 0.00101 0.00214 0.00359 0.00573 1.81906 A19 2.00411 -0.00066 0.00075 -0.00259 -0.00184 2.00227 A20 1.79492 0.00022 -0.00035 -0.00057 -0.00092 1.79400 D1 2.96682 0.00031 -0.00274 -0.00648 -0.00923 2.95759 D2 0.88355 -0.00060 -0.00207 -0.01220 -0.01427 0.86928 D3 -1.25807 -0.00027 -0.00092 -0.00825 -0.00917 -1.26724 D4 0.88163 0.00057 -0.01800 0.00098 -0.01701 0.86462 D5 3.04270 0.00081 -0.01921 0.00249 -0.01673 3.02597 D6 -1.19597 -0.00039 -0.02074 -0.00454 -0.02528 -1.22125 D7 0.75833 0.00047 0.02120 0.00957 0.03081 0.78914 D8 -1.22090 -0.00052 0.01974 0.00450 0.02422 -1.19667 D9 2.69254 0.00029 0.02324 0.00723 0.03045 2.72298 D10 2.25561 0.00010 0.03392 0.00960 0.04351 2.29912 D11 0.15912 -0.00018 0.03438 0.00760 0.04199 0.20111 D12 -1.93531 0.00005 0.03284 0.00924 0.04209 -1.89323 Item Value Threshold Converged? Maximum Force 0.004696 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.170197 0.001800 NO RMS Displacement 0.049502 0.001200 NO Predicted change in Energy=-1.326837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264730 2.114622 -0.125027 2 1 0 -1.374965 2.926848 -0.857916 3 1 0 -0.222761 2.047592 0.169481 4 1 0 -1.870473 2.370716 0.747186 5 8 0 -1.709549 0.934251 -0.719778 6 8 0 -1.842447 -0.246737 1.512327 7 8 0 2.506678 -1.162204 0.856901 8 8 0 -2.119145 -1.527063 -0.684084 9 8 0 1.759085 1.262724 0.660113 10 8 0 0.152151 -0.663004 -0.019665 11 8 0 2.220997 -0.098502 -1.434404 12 15 0 -1.385801 -0.494138 0.108324 13 15 0 1.836554 -0.104592 0.021167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099541 0.000000 3 H 1.084862 1.776573 0.000000 4 H 1.092366 1.769509 1.775698 0.000000 5 O 1.394585 2.025209 2.059332 2.059444 0.000000 6 O 2.930990 3.988513 3.112967 2.727139 2.528772 7 O 5.091688 5.893055 4.269096 5.626101 4.965643 8 O 3.782120 4.518998 4.135577 4.159693 2.495417 9 O 3.238153 3.859533 2.187339 3.795908 3.747455 10 O 3.119913 3.990211 2.742930 3.725925 2.550943 11 O 4.331590 4.734557 3.626310 5.253237 4.126314 12 P 2.621972 3.554840 2.795853 2.974968 1.682516 13 P 3.816313 4.502918 2.982394 4.516226 3.768693 6 7 8 9 10 6 O 0.000000 7 O 4.492499 0.000000 8 O 2.557346 4.889375 0.000000 9 O 3.996970 2.545171 4.962907 0.000000 10 O 2.549254 2.561517 2.519292 2.598608 0.000000 11 O 5.021631 2.542274 4.630399 2.540335 2.569100 12 P 1.496983 4.019711 1.494201 3.644358 1.552479 13 P 3.972255 1.505344 4.262435 1.511227 1.775023 11 12 13 11 O 0.000000 12 P 3.942782 0.000000 13 P 1.505497 3.246985 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396409 2.068559 -0.034019 2 1 0 -1.541223 2.917210 -0.717986 3 1 0 -0.353473 2.031561 0.262364 4 1 0 -2.016211 2.244322 0.848147 5 8 0 -1.784684 0.906763 -0.700607 6 8 0 -1.870967 -0.410130 1.456483 7 8 0 2.517723 -1.085996 0.774460 8 8 0 -2.081264 -1.568380 -0.813814 9 8 0 1.660551 1.309817 0.717605 10 8 0 0.145807 -0.643045 -0.085293 11 8 0 2.191442 0.098426 -1.451263 12 15 0 -1.398691 -0.552278 0.043080 13 15 0 1.802724 -0.011994 -0.001011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326626 0.7264194 0.6507526 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 827.9351867997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98102914 A.U. after 11 cycles Convg = 0.6919D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957213 -0.002105771 -0.002172411 2 1 -0.000286365 -0.000591516 0.000222771 3 1 -0.000847644 0.000166710 0.000309115 4 1 -0.000088257 0.000087484 0.000023608 5 8 0.001194015 0.000517292 0.003092423 6 8 0.000169188 -0.000354546 -0.000369306 7 8 0.000616270 -0.000559581 0.000601107 8 8 0.000209710 -0.000283432 -0.000257441 9 8 0.000044183 0.000998907 0.000294791 10 8 0.006330816 -0.000643795 -0.001107569 11 8 0.000624945 0.000110484 -0.001239562 12 15 -0.004509840 0.003495221 0.000109859 13 15 -0.004414235 -0.000837457 0.000492614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006330816 RMS 0.001768269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003352361 RMS 0.001116761 Search for a local minimum. Step number 9 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 5 6 7 8 9 Trust test= 1.31D+00 RLast= 1.10D-01 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00539 0.01129 0.02000 0.03061 0.09467 Eigenvalues --- 0.10063 0.10927 0.13065 0.15950 0.16308 Eigenvalues --- 0.17369 0.17954 0.18051 0.20199 0.21549 Eigenvalues --- 0.22484 0.25018 0.25082 0.26020 0.27329 Eigenvalues --- 0.33422 0.34393 0.35357 0.36121 0.40282 Eigenvalues --- 0.41869 0.58458 0.66846 0.70270 0.74530 Eigenvalues --- 0.78567 0.79595 0.891441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30495039D-04. Quartic linear search produced a step of 0.50095. Iteration 1 RMS(Cart)= 0.03323398 RMS(Int)= 0.00057703 Iteration 2 RMS(Cart)= 0.00062189 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 -0.00056 -0.00092 -0.00100 -0.00192 2.07591 R2 2.05009 -0.00074 0.00001 -0.00110 -0.00109 2.04900 R3 2.06427 0.00009 -0.00105 0.00042 -0.00064 2.06364 R4 2.63538 -0.00284 0.00568 -0.00407 0.00161 2.63699 R5 3.17949 -0.00254 -0.00180 -0.00396 -0.00576 3.17374 R6 2.82889 -0.00046 -0.00014 -0.00052 -0.00066 2.82822 R7 2.84469 0.00100 0.00000 0.00072 0.00072 2.84540 R8 2.82363 0.00023 0.00050 0.00027 0.00077 2.82440 R9 2.85581 0.00103 0.00056 0.00050 0.00106 2.85687 R10 2.93376 0.00335 0.00342 0.00408 0.00750 2.94126 R11 3.35431 -0.00306 -0.00055 -0.00448 -0.00502 3.34928 R12 2.84498 0.00136 -0.00002 0.00104 0.00102 2.84599 A1 1.89957 0.00036 0.00313 0.00161 0.00473 1.90430 A2 1.87909 -0.00005 0.00203 -0.00012 0.00189 1.88098 A3 1.88493 -0.00055 -0.00178 -0.00225 -0.00404 1.88089 A4 1.90744 -0.00028 -0.00050 -0.00013 -0.00063 1.90681 A5 1.94962 0.00063 -0.00031 0.00195 0.00164 1.95126 A6 1.94129 -0.00013 -0.00234 -0.00109 -0.00343 1.93786 A7 2.03452 0.00106 0.00103 0.00246 0.00349 2.03801 A8 2.69972 -0.00291 -0.02310 -0.01541 -0.03851 2.66120 A9 1.83652 0.00070 -0.00008 0.00112 0.00102 1.83754 A10 1.80434 0.00047 -0.00019 0.00121 0.00104 1.80538 A11 1.81562 -0.00126 0.00431 0.00083 0.00514 1.82076 A12 2.05095 0.00007 0.00023 0.00047 0.00070 2.05165 A13 1.97957 0.00011 0.00200 -0.00072 0.00126 1.98083 A14 1.94689 -0.00017 -0.00535 -0.00229 -0.00765 1.93924 A15 2.00839 -0.00022 0.00019 -0.00268 -0.00250 2.00589 A16 1.78665 0.00044 -0.00143 0.00172 0.00028 1.78693 A17 2.01079 -0.00025 0.00002 -0.00131 -0.00130 2.00949 A18 1.81906 0.00010 0.00287 0.00318 0.00604 1.82509 A19 2.00227 -0.00039 -0.00092 -0.00216 -0.00310 1.99917 A20 1.79400 0.00063 -0.00046 0.00352 0.00306 1.79705 D1 2.95759 0.00013 -0.00462 -0.00985 -0.01448 2.94311 D2 0.86928 -0.00035 -0.00715 -0.01155 -0.01870 0.85058 D3 -1.26724 -0.00034 -0.00460 -0.01200 -0.01659 -1.28383 D4 0.86462 0.00005 -0.00852 0.01169 0.00318 0.86780 D5 3.02597 0.00069 -0.00838 0.01335 0.00496 3.03093 D6 -1.22125 0.00019 -0.01267 0.01163 -0.00104 -1.22229 D7 0.78914 -0.00002 0.01544 0.00164 0.01710 0.80625 D8 -1.19667 -0.00016 0.01214 0.00016 0.01229 -1.18439 D9 2.72298 -0.00020 0.01525 0.00250 0.01774 2.74072 D10 2.29912 -0.00025 0.02180 -0.00443 0.01737 2.31649 D11 0.20111 -0.00024 0.02104 -0.00346 0.01758 0.21869 D12 -1.89323 -0.00011 0.02108 -0.00385 0.01722 -1.87600 Item Value Threshold Converged? Maximum Force 0.003352 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.117525 0.001800 NO RMS Displacement 0.033412 0.001200 NO Predicted change in Energy=-9.040628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247662 2.109542 -0.134770 2 1 0 -1.347808 2.910242 -0.880163 3 1 0 -0.208769 2.032448 0.165944 4 1 0 -1.853921 2.382781 0.731439 5 8 0 -1.708162 0.927174 -0.715451 6 8 0 -1.831534 -0.242221 1.521274 7 8 0 2.515615 -1.162391 0.827070 8 8 0 -2.134227 -1.529976 -0.668043 9 8 0 1.722027 1.251497 0.704563 10 8 0 0.149183 -0.689145 -0.026843 11 8 0 2.201400 -0.036310 -1.430134 12 15 0 -1.388942 -0.497534 0.114564 13 15 0 1.818394 -0.095594 0.025178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098526 0.000000 3 H 1.084284 1.778278 0.000000 4 H 1.092029 1.769640 1.774554 0.000000 5 O 1.395437 2.022262 2.060745 2.057554 0.000000 6 O 2.934991 3.992356 3.105545 2.741345 2.526983 7 O 5.078674 5.867454 4.250453 5.627631 4.958421 8 O 3.783711 4.514309 4.134464 4.164948 2.494267 9 O 3.203089 3.832321 2.151271 3.750724 3.726637 10 O 3.129772 3.990580 2.751794 3.744883 2.556638 11 O 4.263646 4.645591 3.554735 5.193267 4.089468 12 P 2.622779 3.550227 2.792178 2.982106 1.679470 13 P 3.780067 4.458646 2.942408 4.486317 3.745822 6 7 8 9 10 6 O 0.000000 7 O 4.497370 0.000000 8 O 2.557937 4.898113 0.000000 9 O 3.940305 2.543942 4.948872 0.000000 10 O 2.553360 2.559908 2.516365 2.602861 0.000000 11 O 5.001776 2.541999 4.648600 2.538736 2.570412 12 P 1.496631 4.024334 1.494610 3.617365 1.556450 13 P 3.947376 1.505723 4.261599 1.511788 1.772365 11 12 13 11 O 0.000000 12 P 3.935654 0.000000 13 P 1.506035 3.233659 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357841 2.073590 -0.032784 2 1 0 -1.486171 2.917848 -0.723812 3 1 0 -0.317804 2.016360 0.268412 4 1 0 -1.977199 2.265024 0.846009 5 8 0 -1.770400 0.915887 -0.693664 6 8 0 -1.856414 -0.404069 1.459464 7 8 0 2.525365 -1.109013 0.731863 8 8 0 -2.101611 -1.553433 -0.812514 9 8 0 1.639765 1.275567 0.765523 10 8 0 0.145445 -0.670619 -0.102956 11 8 0 2.175860 0.152399 -1.447230 12 15 0 -1.399405 -0.547805 0.041583 13 15 0 1.790349 -0.018497 -0.001437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7343860 0.7315771 0.6550162 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.0589763748 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98113674 A.U. after 11 cycles Convg = 0.3534D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090909 -0.002688077 -0.002157219 2 1 -0.000097702 0.000058274 0.000222940 3 1 -0.000600263 0.000383848 0.000209080 4 1 -0.000265567 0.000467588 0.000289865 5 8 0.001845842 0.000326319 0.002499701 6 8 0.000323713 -0.000391916 -0.000390689 7 8 0.000211565 -0.000934214 0.000539807 8 8 0.000171224 0.000021054 -0.000090772 9 8 -0.000453080 0.000690394 0.000281768 10 8 0.005339305 0.000772412 -0.000926860 11 8 -0.000023615 -0.000149631 -0.001347200 12 15 -0.003989048 0.002161334 0.000211519 13 15 -0.002371466 -0.000717385 0.000658059 ------------------------------------------------------------------- Cartesian Forces: Max 0.005339305 RMS 0.001468106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002851267 RMS 0.000937911 Search for a local minimum. Step number 10 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.19D+00 RLast= 6.61D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00400 0.01077 0.02319 0.03171 0.09160 Eigenvalues --- 0.10254 0.11034 0.12155 0.15985 0.16385 Eigenvalues --- 0.17314 0.17883 0.18141 0.20248 0.21049 Eigenvalues --- 0.22703 0.25037 0.25111 0.26868 0.30030 Eigenvalues --- 0.32815 0.34430 0.35000 0.36603 0.40558 Eigenvalues --- 0.44324 0.59212 0.64879 0.69240 0.74521 Eigenvalues --- 0.78588 0.79754 0.814591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09666268D-04. Quartic linear search produced a step of 0.25067. Iteration 1 RMS(Cart)= 0.02196560 RMS(Int)= 0.00026374 Iteration 2 RMS(Cart)= 0.00027264 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 -0.00010 -0.00048 -0.00114 -0.00163 2.07429 R2 2.04900 -0.00054 -0.00027 -0.00075 -0.00102 2.04798 R3 2.06364 0.00049 -0.00016 0.00061 0.00045 2.06409 R4 2.63699 -0.00245 0.00040 0.00174 0.00214 2.63913 R5 3.17374 -0.00191 -0.00144 -0.00698 -0.00842 3.16531 R6 2.82822 -0.00053 -0.00017 -0.00093 -0.00109 2.82713 R7 2.84540 0.00105 0.00018 0.00128 0.00146 2.84686 R8 2.82440 -0.00005 0.00019 0.00013 0.00033 2.82473 R9 2.85687 0.00077 0.00027 0.00204 0.00230 2.85917 R10 2.94126 0.00278 0.00188 0.00691 0.00879 2.95006 R11 3.34928 -0.00285 -0.00126 -0.01182 -0.01308 3.33620 R12 2.84599 0.00129 0.00025 0.00157 0.00182 2.84782 A1 1.90430 -0.00010 0.00119 0.00229 0.00348 1.90778 A2 1.88098 -0.00044 0.00047 -0.00119 -0.00072 1.88026 A3 1.88089 0.00003 -0.00101 -0.00110 -0.00212 1.87877 A4 1.90681 -0.00036 -0.00016 -0.00088 -0.00104 1.90577 A5 1.95126 0.00067 0.00041 0.00207 0.00248 1.95375 A6 1.93786 0.00015 -0.00086 -0.00123 -0.00209 1.93577 A7 2.03801 0.00201 0.00087 0.00724 0.00811 2.04612 A8 2.66120 0.00029 -0.00965 -0.01097 -0.02063 2.64058 A9 1.83754 0.00074 0.00026 0.00311 0.00336 1.84091 A10 1.80538 -0.00008 0.00026 0.00022 0.00048 1.80586 A11 1.82076 -0.00039 0.00129 0.00190 0.00319 1.82395 A12 2.05165 0.00007 0.00018 0.00067 0.00083 2.05248 A13 1.98083 0.00005 0.00031 0.00021 0.00051 1.98134 A14 1.93924 -0.00038 -0.00192 -0.00515 -0.00707 1.93217 A15 2.00589 0.00062 -0.00063 0.00126 0.00064 2.00653 A16 1.78693 -0.00055 0.00007 -0.00211 -0.00204 1.78489 A17 2.00949 0.00042 -0.00033 0.00151 0.00119 2.01067 A18 1.82509 -0.00071 0.00151 -0.00083 0.00068 1.82577 A19 1.99917 0.00051 -0.00078 0.00092 0.00014 1.99931 A20 1.79705 -0.00083 0.00077 -0.00205 -0.00128 1.79577 D1 2.94311 0.00006 -0.00363 -0.01199 -0.01563 2.92748 D2 0.85058 -0.00024 -0.00469 -0.01535 -0.02004 0.83054 D3 -1.28383 -0.00037 -0.00416 -0.01480 -0.01895 -1.30278 D4 0.86780 -0.00032 0.00080 -0.01428 -0.01348 0.85433 D5 3.03093 0.00007 0.00124 -0.01194 -0.01070 3.02024 D6 -1.22229 -0.00053 -0.00026 -0.01679 -0.01706 -1.23935 D7 0.80625 0.00036 0.00429 0.00920 0.01350 0.81974 D8 -1.18439 -0.00031 0.00308 0.00428 0.00737 -1.17702 D9 2.74072 -0.00008 0.00445 0.00826 0.01270 2.75342 D10 2.31649 -0.00003 0.00435 0.00596 0.01032 2.32681 D11 0.21869 -0.00020 0.00441 0.00580 0.01021 0.22890 D12 -1.87600 -0.00011 0.00432 0.00601 0.01033 -1.86567 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.050994 0.001800 NO RMS Displacement 0.022007 0.001200 NO Predicted change in Energy=-6.085660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247358 2.113474 -0.139343 2 1 0 -1.333577 2.901751 -0.898327 3 1 0 -0.216209 2.040666 0.186131 4 1 0 -1.872514 2.399216 0.709527 5 8 0 -1.698979 0.922709 -0.712510 6 8 0 -1.815350 -0.237611 1.528314 7 8 0 2.521146 -1.176400 0.805138 8 8 0 -2.135299 -1.529395 -0.656519 9 8 0 1.708249 1.235337 0.730716 10 8 0 0.156193 -0.704472 -0.031969 11 8 0 2.189263 -0.009325 -1.431350 12 15 0 -1.383551 -0.496419 0.119505 13 15 0 1.813580 -0.099017 0.025313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.083744 1.779333 0.000000 4 H 1.092267 1.768668 1.773654 0.000000 5 O 1.396569 2.021053 2.063005 2.057274 0.000000 6 O 2.937907 3.997035 3.090187 2.761619 2.526099 7 O 5.090867 5.864469 4.269168 5.665546 4.951662 8 O 3.785024 4.509578 4.139843 4.167628 2.491249 9 O 3.203706 3.831895 2.156076 3.765226 3.713467 10 O 3.149969 3.996854 2.778855 3.781316 2.559788 11 O 4.240981 4.600965 3.550353 5.184829 4.062492 12 P 2.626232 3.547681 2.793551 2.995315 1.675012 13 P 3.780419 4.445483 2.953668 4.505176 3.731806 6 7 8 9 10 6 O 0.000000 7 O 4.495498 0.000000 8 O 2.558235 4.893212 0.000000 9 O 3.901472 2.546137 4.933662 0.000000 10 O 2.557229 2.552737 2.514259 2.598735 0.000000 11 O 4.984842 2.544423 4.648958 2.540686 2.564151 12 P 1.496053 4.022328 1.494784 3.596078 1.561102 13 P 3.930312 1.506496 4.254941 1.513007 1.765443 11 12 13 11 O 0.000000 12 P 3.925227 0.000000 13 P 1.507000 3.223111 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364096 2.075891 -0.032322 2 1 0 -1.479395 2.911660 -0.734510 3 1 0 -0.332278 2.022440 0.294780 4 1 0 -2.004276 2.275146 0.829951 5 8 0 -1.763647 0.911164 -0.691241 6 8 0 -1.841997 -0.408417 1.461373 7 8 0 2.532714 -1.115829 0.705739 8 8 0 -2.098659 -1.554536 -0.811313 9 8 0 1.621332 1.259915 0.795408 10 8 0 0.154045 -0.682910 -0.113395 11 8 0 2.162897 0.191868 -1.445366 12 15 0 -1.393630 -0.549150 0.041043 13 15 0 1.784767 -0.015826 -0.001438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323033 0.7351601 0.6577609 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.6790527254 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98119890 A.U. after 10 cycles Convg = 0.9369D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001137185 -0.003754126 -0.001714573 2 1 0.000213292 0.000298341 0.000134715 3 1 -0.000094781 0.000046302 -0.000232698 4 1 -0.000300819 0.000503820 0.000344917 5 8 0.002060658 0.002246861 0.001886627 6 8 0.000177636 0.000060004 -0.000276789 7 8 0.000771114 -0.000263435 0.000175395 8 8 -0.000178663 0.000323656 0.000036232 9 8 0.000156243 0.000105589 -0.000177969 10 8 0.001421963 0.001315895 -0.000458092 11 8 0.000621152 0.000033390 -0.000583841 12 15 -0.000925371 -0.000500193 0.000208516 13 15 -0.002785240 -0.000416103 0.000657561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754126 RMS 0.001098691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003506504 RMS 0.000756676 Search for a local minimum. Step number 11 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.02D+00 RLast= 5.70D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00518 0.01004 0.02281 0.03132 0.08497 Eigenvalues --- 0.10035 0.10990 0.12004 0.15999 0.16398 Eigenvalues --- 0.17272 0.17714 0.18674 0.19681 0.20603 Eigenvalues --- 0.22958 0.25032 0.25163 0.26583 0.27988 Eigenvalues --- 0.34391 0.34794 0.36251 0.38592 0.41211 Eigenvalues --- 0.43673 0.56413 0.68492 0.70224 0.74510 Eigenvalues --- 0.78106 0.78692 0.797751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.73550948D-05. Quartic linear search produced a step of 0.03199. Iteration 1 RMS(Cart)= 0.01311662 RMS(Int)= 0.00007860 Iteration 2 RMS(Cart)= 0.00008486 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 0.00010 -0.00005 -0.00013 -0.00018 2.07411 R2 2.04798 -0.00016 -0.00003 -0.00054 -0.00058 2.04740 R3 2.06409 0.00057 0.00001 0.00154 0.00156 2.06565 R4 2.63913 -0.00351 0.00007 -0.00504 -0.00497 2.63416 R5 3.16531 -0.00091 -0.00027 -0.00444 -0.00471 3.16061 R6 2.82713 -0.00030 -0.00003 -0.00061 -0.00065 2.82648 R7 2.84686 0.00064 0.00005 0.00111 0.00116 2.84802 R8 2.82473 -0.00015 0.00001 -0.00028 -0.00027 2.82446 R9 2.85917 0.00000 0.00007 0.00110 0.00117 2.86034 R10 2.95006 0.00012 0.00028 0.00306 0.00334 2.95340 R11 3.33620 -0.00134 -0.00042 -0.00889 -0.00931 3.32689 R12 2.84782 0.00072 0.00006 0.00129 0.00135 2.84916 A1 1.90778 -0.00034 0.00011 -0.00065 -0.00054 1.90724 A2 1.88026 -0.00035 -0.00002 -0.00202 -0.00205 1.87821 A3 1.87877 0.00040 -0.00007 0.00091 0.00084 1.87962 A4 1.90577 0.00003 -0.00003 0.00041 0.00038 1.90615 A5 1.95375 -0.00021 0.00008 -0.00005 0.00003 1.95377 A6 1.93577 0.00045 -0.00007 0.00130 0.00123 1.93700 A7 2.04612 0.00000 0.00026 0.00398 0.00424 2.05036 A8 2.64058 -0.00055 -0.00066 0.00376 0.00310 2.64368 A9 1.84091 0.00028 0.00011 0.00143 0.00154 1.84245 A10 1.80586 0.00017 0.00002 -0.00011 -0.00009 1.80577 A11 1.82395 -0.00182 0.00010 -0.00228 -0.00218 1.82177 A12 2.05248 0.00001 0.00003 0.00049 0.00051 2.05299 A13 1.98134 0.00014 0.00002 -0.00048 -0.00046 1.98088 A14 1.93217 0.00088 -0.00023 0.00063 0.00041 1.93258 A15 2.00653 -0.00028 0.00002 -0.00130 -0.00129 2.00524 A16 1.78489 0.00109 -0.00007 0.00395 0.00388 1.78877 A17 2.01067 -0.00076 0.00004 -0.00278 -0.00275 2.00792 A18 1.82577 0.00024 0.00002 0.00233 0.00235 1.82812 A19 1.99931 -0.00049 0.00000 -0.00225 -0.00225 1.99706 A20 1.79577 0.00075 -0.00004 0.00228 0.00224 1.79801 D1 2.92748 -0.00020 -0.00050 -0.00990 -0.01040 2.91709 D2 0.83054 0.00008 -0.00064 -0.00965 -0.01029 0.82025 D3 -1.30278 -0.00013 -0.00061 -0.01107 -0.01168 -1.31446 D4 0.85433 -0.00026 -0.00043 0.00862 0.00819 0.86251 D5 3.02024 -0.00002 -0.00034 0.00980 0.00946 3.02970 D6 -1.23935 0.00031 -0.00055 0.00957 0.00902 -1.23033 D7 0.81974 -0.00024 0.00043 -0.00574 -0.00531 0.81444 D8 -1.17702 0.00044 0.00024 -0.00586 -0.00563 -1.18265 D9 2.75342 -0.00059 0.00041 -0.00674 -0.00633 2.74708 D10 2.32681 -0.00007 0.00033 -0.01544 -0.01511 2.31170 D11 0.22890 -0.00032 0.00033 -0.01663 -0.01630 0.21260 D12 -1.86567 -0.00020 0.00033 -0.01608 -0.01574 -1.88142 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.042431 0.001800 NO RMS Displacement 0.013128 0.001200 NO Predicted change in Energy=-3.378801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244628 2.111411 -0.134014 2 1 0 -1.324008 2.898902 -0.894423 3 1 0 -0.215003 2.033489 0.194072 4 1 0 -1.870735 2.404798 0.712606 5 8 0 -1.700840 0.924153 -0.704412 6 8 0 -1.818741 -0.250181 1.528074 7 8 0 2.517875 -1.161913 0.818703 8 8 0 -2.135118 -1.526403 -0.666381 9 8 0 1.704029 1.248113 0.708262 10 8 0 0.155999 -0.701027 -0.034227 11 8 0 2.194192 -0.025943 -1.433688 12 15 0 -1.386127 -0.497862 0.117878 13 15 0 1.808699 -0.097024 0.022176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097572 0.000000 3 H 1.083439 1.778666 0.000000 4 H 1.093092 1.767934 1.774316 0.000000 5 O 1.393939 2.019342 2.060488 2.056481 0.000000 6 O 2.944360 4.003745 3.093006 2.777878 2.525263 7 O 5.077278 5.846801 4.250810 5.656199 4.946625 8 O 3.782867 4.504801 4.135221 4.174428 2.489030 9 O 3.185796 3.802987 2.136327 3.757244 3.700504 10 O 3.143489 3.986207 2.768997 3.783062 2.556992 11 O 4.252401 4.606870 3.563016 5.199876 4.075021 12 P 2.625219 3.544943 2.790175 3.002329 1.672522 13 P 3.771523 4.430528 2.943468 4.502670 3.726606 6 7 8 9 10 6 O 0.000000 7 O 4.487839 0.000000 8 O 2.558216 4.897823 0.000000 9 O 3.914957 2.546128 4.932204 0.000000 10 O 2.558054 2.553109 2.515965 2.597467 0.000000 11 O 4.992589 2.543318 4.645758 2.539966 2.562902 12 P 1.495711 4.021611 1.494640 3.598062 1.562871 13 P 3.930586 1.507109 4.250991 1.513626 1.760517 11 12 13 11 O 0.000000 12 P 3.930490 0.000000 13 P 1.507712 3.221295 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354572 2.076412 -0.032564 2 1 0 -1.460229 2.910127 -0.738554 3 1 0 -0.324549 2.015950 0.297944 4 1 0 -1.996330 2.287344 0.826799 5 8 0 -1.761118 0.914026 -0.685744 6 8 0 -1.845796 -0.412956 1.461091 7 8 0 2.526866 -1.107267 0.727293 8 8 0 -2.100074 -1.548308 -0.817239 9 8 0 1.620640 1.271679 0.773547 10 8 0 0.153676 -0.680474 -0.111864 11 8 0 2.171902 0.165874 -1.445627 12 15 0 -1.396005 -0.547450 0.040967 13 15 0 1.781323 -0.018716 -0.001130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7336438 0.7354996 0.6581827 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.9616666116 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98123683 A.U. after 10 cycles Convg = 0.3416D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000934139 -0.002049841 -0.000619257 2 1 0.000214159 0.000347864 0.000035567 3 1 0.000167949 0.000213998 -0.000195079 4 1 -0.000237525 0.000345643 0.000201624 5 8 0.000999782 0.001261907 0.000521906 6 8 0.000284138 0.000056686 -0.000062327 7 8 0.000022538 -0.000232787 0.000244070 8 8 0.000007181 0.000198004 0.000220555 9 8 -0.000251989 -0.000218444 0.000058157 10 8 -0.000020118 0.000935839 -0.000220546 11 8 -0.000037344 -0.000100299 -0.000395382 12 15 0.000029614 -0.000820878 -0.000024541 13 15 -0.000244247 0.000062308 0.000235254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049841 RMS 0.000533745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001467538 RMS 0.000348561 Search for a local minimum. Step number 12 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 Trust test= 1.12D+00 RLast= 4.08D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00501 0.01032 0.02152 0.03102 0.09457 Eigenvalues --- 0.10508 0.11061 0.12215 0.16070 0.16325 Eigenvalues --- 0.16652 0.17387 0.18889 0.19295 0.20685 Eigenvalues --- 0.23122 0.24754 0.25188 0.25849 0.27183 Eigenvalues --- 0.34240 0.34673 0.35908 0.38474 0.41199 Eigenvalues --- 0.48767 0.56400 0.68537 0.69610 0.74316 Eigenvalues --- 0.74774 0.78615 0.799851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03386546D-05. Quartic linear search produced a step of 0.13963. Iteration 1 RMS(Cart)= 0.00546063 RMS(Int)= 0.00001961 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07411 0.00021 -0.00002 0.00055 0.00053 2.07464 R2 2.04740 0.00009 -0.00008 0.00021 0.00013 2.04753 R3 2.06565 0.00038 0.00022 0.00108 0.00130 2.06695 R4 2.63416 -0.00147 -0.00069 -0.00356 -0.00425 2.62991 R5 3.16061 0.00009 -0.00066 -0.00012 -0.00077 3.15984 R6 2.82648 -0.00013 -0.00009 -0.00020 -0.00029 2.82619 R7 2.84802 0.00030 0.00016 0.00044 0.00060 2.84862 R8 2.82446 -0.00026 -0.00004 -0.00030 -0.00034 2.82412 R9 2.86034 -0.00015 0.00016 -0.00014 0.00003 2.86036 R10 2.95340 -0.00057 0.00047 -0.00057 -0.00010 2.95330 R11 3.32689 -0.00064 -0.00130 -0.00219 -0.00349 3.32341 R12 2.84916 0.00037 0.00019 0.00054 0.00073 2.84989 A1 1.90724 -0.00044 -0.00008 -0.00302 -0.00310 1.90414 A2 1.87821 -0.00028 -0.00029 -0.00194 -0.00222 1.87599 A3 1.87962 0.00032 0.00012 0.00115 0.00127 1.88089 A4 1.90615 0.00004 0.00005 0.00081 0.00086 1.90701 A5 1.95377 0.00009 0.00000 0.00124 0.00125 1.95502 A6 1.93700 0.00025 0.00017 0.00153 0.00170 1.93870 A7 2.05036 0.00031 0.00059 0.00158 0.00217 2.05253 A8 2.64368 0.00038 0.00043 -0.00033 0.00010 2.64378 A9 1.84245 0.00013 0.00022 0.00061 0.00082 1.84327 A10 1.80577 0.00004 -0.00001 0.00040 0.00039 1.80615 A11 1.82177 -0.00027 -0.00030 -0.00084 -0.00114 1.82063 A12 2.05299 0.00006 0.00007 0.00029 0.00037 2.05336 A13 1.98088 -0.00026 -0.00006 -0.00121 -0.00127 1.97960 A14 1.93258 0.00027 0.00006 0.00075 0.00081 1.93339 A15 2.00524 0.00013 -0.00018 -0.00017 -0.00035 2.00489 A16 1.78877 -0.00020 0.00054 -0.00025 0.00029 1.78906 A17 2.00792 0.00024 -0.00038 0.00059 0.00021 2.00813 A18 1.82812 -0.00060 0.00033 -0.00161 -0.00129 1.82684 A19 1.99706 0.00041 -0.00031 0.00116 0.00085 1.99791 A20 1.79801 -0.00024 0.00031 -0.00026 0.00006 1.79806 D1 2.91709 -0.00011 -0.00145 -0.00309 -0.00455 2.91254 D2 0.82025 0.00017 -0.00144 -0.00086 -0.00230 0.81796 D3 -1.31446 -0.00012 -0.00163 -0.00389 -0.00552 -1.31998 D4 0.86251 -0.00036 0.00114 -0.00904 -0.00790 0.85462 D5 3.02970 -0.00020 0.00132 -0.00821 -0.00689 3.02281 D6 -1.23033 0.00001 0.00126 -0.00755 -0.00629 -1.23662 D7 0.81444 0.00006 -0.00074 0.00337 0.00263 0.81707 D8 -1.18265 0.00018 -0.00079 0.00373 0.00294 -1.17971 D9 2.74708 0.00008 -0.00088 0.00372 0.00284 2.74992 D10 2.31170 -0.00013 -0.00211 -0.00113 -0.00324 2.30846 D11 0.21260 0.00007 -0.00228 -0.00017 -0.00244 0.21015 D12 -1.88142 -0.00003 -0.00220 -0.00068 -0.00288 -1.88429 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.019572 0.001800 NO RMS Displacement 0.005460 0.001200 NO Predicted change in Energy=-1.074968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247598 2.111619 -0.133244 2 1 0 -1.320756 2.898507 -0.895302 3 1 0 -0.220001 2.037380 0.202191 4 1 0 -1.881092 2.408453 0.707548 5 8 0 -1.697086 0.924605 -0.703991 6 8 0 -1.813021 -0.249618 1.529025 7 8 0 2.517869 -1.164488 0.818035 8 8 0 -2.135151 -1.525170 -0.664980 9 8 0 1.703803 1.245461 0.707723 10 8 0 0.157877 -0.701209 -0.035878 11 8 0 2.195365 -0.028326 -1.435287 12 15 0 -1.383951 -0.497482 0.117943 13 15 0 1.809335 -0.099220 0.020844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097851 0.000000 3 H 1.083505 1.776990 0.000000 4 H 1.093781 1.767274 1.775473 0.000000 5 O 1.391688 2.018542 2.059421 2.056236 0.000000 6 O 2.942496 4.003795 3.086836 2.782948 2.525590 7 O 5.080999 5.846237 4.257600 5.668243 4.944362 8 O 3.781102 4.503910 4.136611 4.173939 2.488940 9 O 3.188765 3.801342 2.140962 3.768822 3.696205 10 O 3.145925 3.985338 2.774768 3.792107 2.555491 11 O 4.257779 4.606631 3.575258 5.210292 4.073579 12 P 2.624709 3.544489 2.790592 3.006533 1.672113 13 P 3.775764 4.429804 2.952313 4.514337 3.724056 6 7 8 9 10 6 O 0.000000 7 O 4.483202 0.000000 8 O 2.558214 4.896940 0.000000 9 O 3.908688 2.546120 4.929328 0.000000 10 O 2.556813 2.552128 2.516478 2.594678 0.000000 11 O 4.990318 2.544077 4.646212 2.540995 2.561733 12 P 1.495557 4.019854 1.494461 3.594428 1.562818 13 P 3.926664 1.507425 4.250019 1.513640 1.758671 11 12 13 11 O 0.000000 12 P 3.929903 0.000000 13 P 1.508098 3.219490 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362182 2.074788 -0.032116 2 1 0 -1.462605 2.908121 -0.739751 3 1 0 -0.334455 2.019115 0.306498 4 1 0 -2.012232 2.288143 0.821273 5 8 0 -1.759735 0.912296 -0.685842 6 8 0 -1.841379 -0.414782 1.461436 7 8 0 2.527236 -1.105014 0.728036 8 8 0 -2.098339 -1.550033 -0.816642 9 8 0 1.616804 1.272321 0.774052 10 8 0 0.155574 -0.679607 -0.113155 11 8 0 2.172476 0.167944 -1.445912 12 15 0 -1.394143 -0.548719 0.040616 13 15 0 1.780896 -0.017222 -0.001357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7336085 0.7359355 0.6586070 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.1150219965 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98124978 A.U. after 9 cycles Convg = 0.4287D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391790 -0.000408872 -0.000032478 2 1 0.000103542 0.000214792 -0.000026136 3 1 0.000094758 -0.000017361 -0.000055274 4 1 -0.000015091 0.000095786 0.000070502 5 8 0.000212609 0.000321965 -0.000130700 6 8 -0.000022208 0.000125402 -0.000076481 7 8 0.000049653 -0.000073772 -0.000012933 8 8 -0.000009805 0.000151295 0.000092101 9 8 -0.000011904 -0.000065353 -0.000091885 10 8 -0.000437783 0.000427882 -0.000475341 11 8 0.000008735 -0.000063400 -0.000009471 12 15 0.000587976 -0.000783527 0.000405516 13 15 -0.000168692 0.000075164 0.000342580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783527 RMS 0.000254539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567328 RMS 0.000143261 Search for a local minimum. Step number 13 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 Trust test= 1.20D+00 RLast= 1.79D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00555 0.01019 0.01829 0.03123 0.09714 Eigenvalues --- 0.10154 0.11048 0.12557 0.15308 0.16092 Eigenvalues --- 0.16488 0.17358 0.18716 0.19882 0.20838 Eigenvalues --- 0.23211 0.24213 0.25158 0.26840 0.27495 Eigenvalues --- 0.34020 0.34815 0.35737 0.39328 0.41083 Eigenvalues --- 0.49736 0.58494 0.68612 0.68894 0.73924 Eigenvalues --- 0.74580 0.78634 0.799901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21894678D-06. Quartic linear search produced a step of 0.25648. Iteration 1 RMS(Cart)= 0.00392077 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07464 0.00017 0.00014 0.00053 0.00066 2.07530 R2 2.04753 0.00007 0.00003 0.00014 0.00017 2.04770 R3 2.06695 0.00009 0.00033 0.00008 0.00041 2.06736 R4 2.62991 -0.00018 -0.00109 -0.00030 -0.00139 2.62852 R5 3.15984 0.00026 -0.00020 0.00117 0.00097 3.16081 R6 2.82619 -0.00005 -0.00008 0.00003 -0.00005 2.82614 R7 2.84862 0.00007 0.00015 -0.00002 0.00014 2.84876 R8 2.82412 -0.00015 -0.00009 -0.00020 -0.00028 2.82384 R9 2.86036 -0.00010 0.00001 -0.00020 -0.00019 2.86017 R10 2.95330 -0.00057 -0.00003 -0.00136 -0.00139 2.95191 R11 3.32341 -0.00015 -0.00089 0.00035 -0.00054 3.32286 R12 2.84989 0.00001 0.00019 -0.00012 0.00006 2.84996 A1 1.90414 -0.00014 -0.00079 -0.00076 -0.00156 1.90258 A2 1.87599 -0.00008 -0.00057 -0.00016 -0.00073 1.87526 A3 1.88089 0.00023 0.00033 0.00122 0.00155 1.88243 A4 1.90701 0.00000 0.00022 -0.00019 0.00003 1.90703 A5 1.95502 -0.00014 0.00032 -0.00087 -0.00055 1.95447 A6 1.93870 0.00013 0.00044 0.00078 0.00121 1.93991 A7 2.05253 -0.00016 0.00056 -0.00097 -0.00041 2.05212 A8 2.64378 0.00007 0.00003 0.00277 0.00279 2.64658 A9 1.84327 -0.00011 0.00021 -0.00070 -0.00049 1.84278 A10 1.80615 -0.00003 0.00010 -0.00035 -0.00025 1.80590 A11 1.82063 -0.00025 -0.00029 -0.00101 -0.00130 1.81933 A12 2.05336 0.00000 0.00009 -0.00017 -0.00008 2.05328 A13 1.97960 0.00014 -0.00033 0.00083 0.00050 1.98010 A14 1.93339 0.00017 0.00021 0.00099 0.00120 1.93458 A15 2.00489 0.00008 -0.00009 0.00062 0.00053 2.00542 A16 1.78906 0.00002 0.00007 0.00007 0.00014 1.78920 A17 2.00813 -0.00008 0.00005 -0.00056 -0.00051 2.00762 A18 1.82684 0.00000 -0.00033 0.00014 -0.00019 1.82665 A19 1.99791 0.00002 0.00022 0.00009 0.00031 1.99822 A20 1.79806 -0.00007 0.00001 -0.00042 -0.00041 1.79765 D1 2.91254 -0.00007 -0.00117 0.00039 -0.00078 2.91176 D2 0.81796 0.00003 -0.00059 0.00106 0.00047 0.81843 D3 -1.31998 0.00004 -0.00142 0.00137 -0.00005 -1.32003 D4 0.85462 -0.00004 -0.00202 -0.00090 -0.00292 0.85170 D5 3.02281 -0.00010 -0.00177 -0.00161 -0.00337 3.01944 D6 -1.23662 -0.00003 -0.00161 -0.00105 -0.00266 -1.23928 D7 0.81707 0.00003 0.00067 0.00012 0.00080 0.81786 D8 -1.17971 0.00024 0.00075 0.00115 0.00190 -1.17780 D9 2.74992 -0.00006 0.00073 -0.00037 0.00035 2.75027 D10 2.30846 0.00001 -0.00083 -0.00360 -0.00443 2.30403 D11 0.21015 -0.00009 -0.00063 -0.00437 -0.00500 0.20515 D12 -1.88429 -0.00009 -0.00074 -0.00435 -0.00509 -1.88939 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.013390 0.001800 NO RMS Displacement 0.003924 0.001200 NO Predicted change in Energy=-2.675253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249714 2.111512 -0.131737 2 1 0 -1.320216 2.900312 -0.892573 3 1 0 -0.222778 2.037765 0.206111 4 1 0 -1.885491 2.407855 0.707787 5 8 0 -1.695793 0.925166 -0.704752 6 8 0 -1.812891 -0.249118 1.528101 7 8 0 2.516762 -1.163793 0.821142 8 8 0 -2.134366 -1.524581 -0.665805 9 8 0 1.706296 1.247362 0.701667 10 8 0 0.158394 -0.699174 -0.036397 11 8 0 2.197801 -0.035412 -1.436225 12 15 0 -1.382960 -0.497471 0.117394 13 15 0 1.810550 -0.099911 0.019914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098201 0.000000 3 H 1.083596 1.776363 0.000000 4 H 1.093998 1.767258 1.775742 0.000000 5 O 1.390953 2.019291 2.058476 2.056604 0.000000 6 O 2.940205 4.002662 3.083173 2.781671 2.525527 7 O 5.081530 5.846038 4.258323 5.670040 4.943452 8 O 3.780081 4.504880 4.135785 4.172859 2.489000 9 O 3.190505 3.799160 2.142811 3.774615 3.695408 10 O 3.145126 3.984422 2.773975 3.792744 2.554053 11 O 4.265716 4.614160 3.585322 5.219158 4.076498 12 P 2.624236 3.545264 2.789501 3.006995 1.672628 13 P 3.778705 4.431215 2.956138 4.519157 3.724294 6 7 8 9 10 6 O 0.000000 7 O 4.481330 0.000000 8 O 2.558002 4.896342 0.000000 9 O 3.912433 2.546527 4.929943 0.000000 10 O 2.556593 2.552086 2.516783 2.594175 0.000000 11 O 4.991848 2.543754 4.645303 2.541195 2.561109 12 P 1.495531 4.018343 1.494312 3.595737 1.562085 13 P 3.927622 1.507497 4.249972 1.513539 1.758382 11 12 13 11 O 0.000000 12 P 3.930532 0.000000 13 P 1.508133 3.219638 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366484 2.073576 -0.032602 2 1 0 -1.464721 2.908017 -0.739781 3 1 0 -0.339513 2.019301 0.308815 4 1 0 -2.019194 2.286874 0.819046 5 8 0 -1.759614 0.911061 -0.687400 6 8 0 -1.842115 -0.413890 1.461084 7 8 0 2.525946 -1.101898 0.733759 8 8 0 -2.096924 -1.551634 -0.815752 9 8 0 1.617404 1.276795 0.767946 10 8 0 0.155824 -0.677438 -0.112113 11 8 0 2.174817 0.161156 -1.446170 12 15 0 -1.393475 -0.549492 0.040892 13 15 0 1.781450 -0.016432 -0.001113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7338223 0.7357210 0.6584400 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.1116682615 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98125285 A.U. after 9 cycles Convg = 0.3418D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024351 0.000136082 0.000160868 2 1 0.000009941 -0.000012303 -0.000017312 3 1 0.000036630 0.000019325 -0.000018092 4 1 0.000000190 -0.000019458 -0.000013849 5 8 -0.000133272 0.000043930 -0.000248099 6 8 0.000023651 0.000038968 0.000000010 7 8 0.000005740 0.000052883 0.000052969 8 8 0.000033867 -0.000030229 0.000037921 9 8 0.000020883 -0.000060023 -0.000024190 10 8 -0.000240329 0.000124126 -0.000437445 11 8 0.000014146 0.000019833 0.000036690 12 15 0.000227885 -0.000227180 0.000316211 13 15 -0.000023684 -0.000085953 0.000154316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437445 RMS 0.000128800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221241 RMS 0.000067867 Search for a local minimum. Step number 14 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 Trust test= 1.15D+00 RLast= 1.13D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00536 0.01003 0.01297 0.03297 0.09696 Eigenvalues --- 0.09985 0.11097 0.12411 0.16090 0.16314 Eigenvalues --- 0.16504 0.17371 0.19149 0.20725 0.21474 Eigenvalues --- 0.23281 0.24878 0.26043 0.26891 0.27707 Eigenvalues --- 0.34233 0.34766 0.35851 0.39075 0.40066 Eigenvalues --- 0.50846 0.58068 0.68452 0.71725 0.74368 Eigenvalues --- 0.74654 0.78712 0.798851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61607338D-06. Quartic linear search produced a step of 0.17713. Iteration 1 RMS(Cart)= 0.00131056 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07530 0.00000 0.00012 0.00006 0.00018 2.07548 R2 2.04770 0.00003 0.00003 0.00006 0.00009 2.04779 R3 2.06736 -0.00002 0.00007 0.00007 0.00014 2.06750 R4 2.62852 0.00017 -0.00025 -0.00013 -0.00037 2.62815 R5 3.16081 0.00022 0.00017 0.00050 0.00068 3.16149 R6 2.82614 0.00000 -0.00001 -0.00004 -0.00005 2.82610 R7 2.84876 -0.00001 0.00002 0.00007 0.00010 2.84885 R8 2.82384 -0.00002 -0.00005 -0.00004 -0.00009 2.82375 R9 2.86017 -0.00007 -0.00003 -0.00013 -0.00016 2.86002 R10 2.95191 -0.00021 -0.00025 -0.00034 -0.00058 2.95133 R11 3.32286 0.00000 -0.00010 -0.00027 -0.00036 3.32250 R12 2.84996 -0.00003 0.00001 0.00004 0.00005 2.85001 A1 1.90258 -0.00002 -0.00028 -0.00050 -0.00078 1.90180 A2 1.87526 0.00002 -0.00013 -0.00002 -0.00015 1.87510 A3 1.88243 -0.00003 0.00027 -0.00009 0.00019 1.88262 A4 1.90703 0.00002 0.00000 0.00025 0.00025 1.90729 A5 1.95447 0.00002 -0.00010 0.00018 0.00009 1.95455 A6 1.93991 -0.00001 0.00021 0.00015 0.00036 1.94028 A7 2.05212 -0.00008 -0.00007 -0.00020 -0.00027 2.05186 A8 2.64658 -0.00003 0.00049 -0.00126 -0.00076 2.64581 A9 1.84278 -0.00002 -0.00009 0.00002 -0.00007 1.84271 A10 1.80590 0.00003 -0.00004 0.00017 0.00012 1.80603 A11 1.81933 0.00007 -0.00023 0.00004 -0.00019 1.81914 A12 2.05328 0.00002 -0.00001 0.00019 0.00017 2.05345 A13 1.98010 -0.00003 0.00009 -0.00010 -0.00002 1.98009 A14 1.93458 -0.00005 0.00021 -0.00027 -0.00006 1.93453 A15 2.00542 -0.00008 0.00009 -0.00031 -0.00021 2.00520 A16 1.78920 0.00005 0.00002 0.00016 0.00018 1.78938 A17 2.00762 0.00002 -0.00009 0.00018 0.00009 2.00771 A18 1.82665 0.00000 -0.00003 -0.00010 -0.00014 1.82651 A19 1.99822 -0.00003 0.00006 -0.00008 -0.00002 1.99820 A20 1.79765 0.00008 -0.00007 0.00022 0.00015 1.79781 D1 2.91176 0.00000 -0.00014 0.00004 -0.00009 2.91167 D2 0.81843 0.00003 0.00008 0.00061 0.00069 0.81913 D3 -1.32003 0.00000 -0.00001 0.00005 0.00004 -1.31999 D4 0.85170 -0.00002 -0.00052 -0.00196 -0.00248 0.84922 D5 3.01944 0.00001 -0.00060 -0.00165 -0.00225 3.01719 D6 -1.23928 0.00000 -0.00047 -0.00187 -0.00234 -1.24162 D7 0.81786 0.00007 0.00014 0.00351 0.00365 0.82151 D8 -1.17780 0.00007 0.00034 0.00351 0.00385 -1.17396 D9 2.75027 0.00012 0.00006 0.00361 0.00367 2.75394 D10 2.30403 -0.00010 -0.00078 -0.00237 -0.00315 2.30088 D11 0.20515 -0.00002 -0.00089 -0.00205 -0.00294 0.20221 D12 -1.88939 -0.00002 -0.00090 -0.00202 -0.00292 -1.89231 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004237 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-8.793258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250466 2.111637 -0.131696 2 1 0 -1.320381 2.900746 -0.892402 3 1 0 -0.223605 2.038663 0.206696 4 1 0 -1.887124 2.407786 0.707327 5 8 0 -1.695220 0.925348 -0.705379 6 8 0 -1.810649 -0.248009 1.528285 7 8 0 2.516325 -1.164573 0.821264 8 8 0 -2.134714 -1.524586 -0.664674 9 8 0 1.705682 1.246325 0.702064 10 8 0 0.158548 -0.699619 -0.037910 11 8 0 2.198956 -0.035293 -1.436039 12 15 0 -1.382278 -0.497372 0.117310 13 15 0 1.810519 -0.100540 0.019780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098296 0.000000 3 H 1.083641 1.775984 0.000000 4 H 1.094074 1.767297 1.776001 0.000000 5 O 1.390755 2.019327 2.058397 2.056741 0.000000 6 O 2.938924 4.001843 3.081262 2.780839 2.525736 7 O 5.082361 5.846689 4.259768 5.671428 4.943229 8 O 3.779958 4.505393 4.136226 4.172198 2.489375 9 O 3.191040 3.799538 2.143674 3.775881 3.694598 10 O 3.145994 3.984974 2.775619 3.794222 2.553917 11 O 4.267216 4.615366 3.587294 5.220987 4.076923 12 P 2.624178 3.545498 2.789622 3.007147 1.672986 13 P 3.779723 4.431967 2.957835 4.520729 3.724044 6 7 8 9 10 6 O 0.000000 7 O 4.479137 0.000000 8 O 2.558073 4.895894 0.000000 9 O 3.908998 2.546326 4.928951 0.000000 10 O 2.556297 2.552150 2.516437 2.593816 0.000000 11 O 4.990932 2.543896 4.646902 2.541131 2.561125 12 P 1.495505 4.017438 1.494264 3.594150 1.561775 13 P 3.925582 1.507549 4.249853 1.513455 1.758190 11 12 13 11 O 0.000000 12 P 3.930858 0.000000 13 P 1.508161 3.218842 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368483 2.073144 -0.032296 2 1 0 -1.466526 2.907949 -0.739220 3 1 0 -0.341607 2.020045 0.309733 4 1 0 -2.022186 2.285834 0.818840 5 8 0 -1.759722 0.910681 -0.687895 6 8 0 -1.840025 -0.413631 1.461313 7 8 0 2.525781 -1.101474 0.733798 8 8 0 -2.096786 -1.552502 -0.814821 9 8 0 1.615945 1.276502 0.768507 10 8 0 0.156067 -0.677565 -0.113683 11 8 0 2.175661 0.162635 -1.445847 12 15 0 -1.392801 -0.549903 0.040765 13 15 0 1.781191 -0.016087 -0.001202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7338059 0.7358872 0.6585733 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.1534883614 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98125421 A.U. after 8 cycles Convg = 0.4256D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149926 0.000344739 0.000144545 2 1 -0.000040658 -0.000046476 -0.000013122 3 1 -0.000014949 -0.000026530 0.000033985 4 1 0.000038734 -0.000060855 -0.000043140 5 8 -0.000198977 -0.000164595 -0.000194371 6 8 -0.000039327 0.000025746 -0.000025213 7 8 -0.000019194 0.000034311 -0.000018158 8 8 -0.000004736 -0.000040935 -0.000001007 9 8 0.000019351 0.000037423 -0.000017391 10 8 -0.000026525 0.000041420 -0.000523825 11 8 -0.000013833 -0.000027986 0.000046926 12 15 0.000077007 -0.000049677 0.000371102 13 15 0.000073182 -0.000066585 0.000239670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523825 RMS 0.000141570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272861 RMS 0.000061669 Search for a local minimum. Step number 15 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 Trust test= 1.55D+00 RLast= 9.42D-03 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00435 0.00582 0.01046 0.02899 0.09915 Eigenvalues --- 0.10430 0.11139 0.12707 0.16099 0.16464 Eigenvalues --- 0.17192 0.17991 0.19044 0.20852 0.21800 Eigenvalues --- 0.23373 0.24860 0.25242 0.27619 0.30553 Eigenvalues --- 0.34394 0.34778 0.36741 0.38558 0.43226 Eigenvalues --- 0.52612 0.58240 0.69126 0.73505 0.74521 Eigenvalues --- 0.78240 0.79789 0.844181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.37310197D-06. Quartic linear search produced a step of 1.20764. Iteration 1 RMS(Cart)= 0.00300628 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07548 -0.00002 0.00022 0.00016 0.00037 2.07585 R2 2.04779 0.00000 0.00010 0.00005 0.00016 2.04794 R3 2.06750 -0.00007 0.00017 -0.00003 0.00014 2.06764 R4 2.62815 0.00027 -0.00045 0.00000 -0.00045 2.62770 R5 3.16149 0.00009 0.00082 0.00051 0.00133 3.16281 R6 2.82610 -0.00001 -0.00006 -0.00011 -0.00016 2.82593 R7 2.84885 -0.00004 0.00012 0.00006 0.00018 2.84904 R8 2.82375 0.00003 -0.00011 -0.00006 -0.00017 2.82358 R9 2.86002 0.00002 -0.00019 0.00000 -0.00019 2.85982 R10 2.95133 0.00006 -0.00071 -0.00021 -0.00091 2.95041 R11 3.32250 0.00006 -0.00044 -0.00055 -0.00099 3.32151 R12 2.85001 -0.00005 0.00006 0.00004 0.00011 2.85012 A1 1.90180 0.00007 -0.00094 -0.00002 -0.00096 1.90085 A2 1.87510 0.00004 -0.00018 -0.00008 -0.00027 1.87484 A3 1.88262 -0.00005 0.00022 0.00024 0.00046 1.88308 A4 1.90729 0.00000 0.00031 -0.00003 0.00028 1.90756 A5 1.95455 0.00000 0.00010 -0.00012 -0.00001 1.95454 A6 1.94028 -0.00005 0.00044 0.00002 0.00046 1.94074 A7 2.05186 -0.00006 -0.00032 -0.00034 -0.00066 2.05119 A8 2.64581 -0.00001 -0.00092 -0.00010 -0.00102 2.64479 A9 1.84271 -0.00004 -0.00008 -0.00031 -0.00039 1.84232 A10 1.80603 -0.00002 0.00015 -0.00024 -0.00010 1.80593 A11 1.81914 0.00007 -0.00023 -0.00019 -0.00042 1.81872 A12 2.05345 -0.00001 0.00021 -0.00007 0.00013 2.05359 A13 1.98009 0.00005 -0.00002 0.00053 0.00051 1.98060 A14 1.93453 -0.00004 -0.00007 0.00014 0.00007 1.93459 A15 2.00520 0.00000 -0.00026 0.00027 0.00002 2.00522 A16 1.78938 0.00000 0.00022 0.00007 0.00028 1.78966 A17 2.00771 -0.00002 0.00011 -0.00031 -0.00020 2.00751 A18 1.82651 0.00007 -0.00017 0.00024 0.00007 1.82658 A19 1.99820 -0.00001 -0.00002 0.00016 0.00014 1.99834 A20 1.79781 -0.00004 0.00018 -0.00048 -0.00030 1.79751 D1 2.91167 0.00003 -0.00011 -0.00002 -0.00013 2.91154 D2 0.81913 -0.00002 0.00084 -0.00008 0.00076 0.81989 D3 -1.31999 0.00002 0.00005 0.00003 0.00008 -1.31990 D4 0.84922 0.00006 -0.00299 -0.00062 -0.00362 0.84560 D5 3.01719 0.00001 -0.00272 -0.00098 -0.00370 3.01349 D6 -1.24162 -0.00002 -0.00283 -0.00100 -0.00382 -1.24544 D7 0.82151 0.00009 0.00440 0.00509 0.00949 0.83101 D8 -1.17396 0.00006 0.00465 0.00532 0.00997 -1.16399 D9 2.75394 0.00008 0.00443 0.00477 0.00920 2.76315 D10 2.30088 -0.00003 -0.00381 -0.00696 -0.01077 2.29012 D11 0.20221 -0.00007 -0.00355 -0.00739 -0.01094 0.19128 D12 -1.89231 -0.00006 -0.00353 -0.00746 -0.01099 -1.90330 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008163 0.001800 NO RMS Displacement 0.003015 0.001200 NO Predicted change in Energy=-1.768142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252117 2.111999 -0.131002 2 1 0 -1.321718 2.902184 -0.890905 3 1 0 -0.225231 2.039989 0.207783 4 1 0 -1.889708 2.407107 0.707780 5 8 0 -1.694949 0.925985 -0.706159 6 8 0 -1.806330 -0.246638 1.528247 7 8 0 2.514220 -1.165043 0.823933 8 8 0 -2.135375 -1.524163 -0.663363 9 8 0 1.704824 1.246036 0.699826 10 8 0 0.159122 -0.699700 -0.042148 11 8 0 2.202916 -0.038456 -1.435524 12 15 0 -1.380808 -0.497192 0.116712 13 15 0 1.810749 -0.101594 0.019447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098494 0.000000 3 H 1.083723 1.775607 0.000000 4 H 1.094150 1.767344 1.776304 0.000000 5 O 1.390516 2.019603 2.058244 2.056910 0.000000 6 O 2.936567 4.000278 3.077688 2.778935 2.525870 7 O 5.082933 5.847857 4.261040 5.671713 4.942741 8 O 3.779581 4.506258 4.136512 4.170764 2.489785 9 O 3.191186 3.799106 2.144197 3.777407 3.692923 10 O 3.147244 3.985831 2.777785 3.796360 2.553692 11 O 4.273580 4.622447 3.593924 5.227245 4.081111 12 P 2.624081 3.546060 2.789434 3.007207 1.673689 13 P 3.782033 4.434385 2.960922 4.523357 3.724559 6 7 8 9 10 6 O 0.000000 7 O 4.472882 0.000000 8 O 2.558026 4.894870 0.000000 9 O 3.904171 2.546336 4.927415 0.000000 10 O 2.556248 2.552083 2.516022 2.593377 0.000000 11 O 4.990123 2.543867 4.650197 2.541207 2.560436 12 P 1.495418 4.014652 1.494175 3.591655 1.561292 13 P 3.921832 1.507646 4.249921 1.513354 1.757667 11 12 13 11 O 0.000000 12 P 3.932296 0.000000 13 P 1.508218 3.217451 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372712 2.072249 -0.032057 2 1 0 -1.471261 2.907746 -0.738401 3 1 0 -0.345818 2.021187 0.310489 4 1 0 -2.027539 2.283549 0.818660 5 8 0 -1.760894 0.909637 -0.688703 6 8 0 -1.836013 -0.413149 1.461788 7 8 0 2.524124 -1.099358 0.737216 8 8 0 -2.096534 -1.554302 -0.812722 9 8 0 1.613280 1.278319 0.766186 10 8 0 0.156743 -0.677049 -0.117353 11 8 0 2.179073 0.161372 -1.445158 12 15 0 -1.391391 -0.550758 0.040644 13 15 0 1.780902 -0.015224 -0.001207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7338135 0.7361044 0.6587295 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.2141580693 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98125696 A.U. after 8 cycles Convg = 0.8400D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000325979 0.000611372 0.000122788 2 1 -0.000102752 -0.000133728 0.000001481 3 1 -0.000092268 -0.000063003 0.000080863 4 1 0.000076158 -0.000106109 -0.000074040 5 8 -0.000243343 -0.000448527 -0.000100014 6 8 -0.000059050 -0.000020666 0.000010424 7 8 -0.000045609 0.000084804 -0.000057461 8 8 -0.000011054 -0.000121666 -0.000066876 9 8 0.000030944 0.000117727 -0.000004388 10 8 0.000153888 -0.000083055 -0.000595522 11 8 -0.000029716 -0.000016395 0.000065666 12 15 -0.000291456 0.000338462 0.000347937 13 15 0.000288279 -0.000159218 0.000269143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611372 RMS 0.000213547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432445 RMS 0.000123103 Search for a local minimum. Step number 16 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 Trust test= 1.55D+00 RLast= 2.61D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00170 0.00626 0.01057 0.02766 0.09855 Eigenvalues --- 0.10539 0.11188 0.12664 0.15961 0.16501 Eigenvalues --- 0.16876 0.17412 0.19466 0.21033 0.21946 Eigenvalues --- 0.23346 0.24394 0.25096 0.29066 0.29580 Eigenvalues --- 0.34328 0.34839 0.35995 0.39246 0.45158 Eigenvalues --- 0.53226 0.62315 0.69556 0.73695 0.74489 Eigenvalues --- 0.78573 0.79715 1.086201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84682251D-06. Quartic linear search produced a step of 1.23123. Iteration 1 RMS(Cart)= 0.00549098 RMS(Int)= 0.00004847 Iteration 2 RMS(Cart)= 0.00009374 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07585 -0.00009 0.00046 0.00001 0.00047 2.07633 R2 2.04794 -0.00006 0.00019 -0.00004 0.00015 2.04809 R3 2.06764 -0.00013 0.00018 -0.00013 0.00005 2.06769 R4 2.62770 0.00038 -0.00055 0.00039 -0.00017 2.62753 R5 3.16281 -0.00013 0.00163 0.00041 0.00204 3.16486 R6 2.82593 0.00002 -0.00020 -0.00009 -0.00029 2.82564 R7 2.84904 -0.00011 0.00023 0.00003 0.00026 2.84929 R8 2.82358 0.00012 -0.00021 0.00003 -0.00018 2.82341 R9 2.85982 0.00010 -0.00023 -0.00003 -0.00027 2.85956 R10 2.95041 0.00043 -0.00112 0.00011 -0.00101 2.94940 R11 3.32151 0.00025 -0.00122 -0.00014 -0.00136 3.32015 R12 2.85012 -0.00007 0.00013 0.00004 0.00018 2.85030 A1 1.90085 0.00017 -0.00118 0.00025 -0.00093 1.89992 A2 1.87484 0.00008 -0.00033 0.00020 -0.00013 1.87470 A3 1.88308 -0.00013 0.00057 -0.00009 0.00048 1.88355 A4 1.90756 -0.00003 0.00034 -0.00006 0.00028 1.90784 A5 1.95454 0.00001 -0.00002 -0.00025 -0.00027 1.95427 A6 1.94074 -0.00009 0.00056 -0.00002 0.00054 1.94128 A7 2.05119 0.00003 -0.00082 -0.00016 -0.00098 2.05022 A8 2.64479 0.00006 -0.00126 -0.00183 -0.00308 2.64171 A9 1.84232 0.00003 -0.00049 0.00010 -0.00038 1.84193 A10 1.80593 -0.00003 -0.00012 -0.00005 -0.00017 1.80577 A11 1.81872 0.00012 -0.00052 0.00003 -0.00049 1.81823 A12 2.05359 -0.00002 0.00017 0.00027 0.00043 2.05402 A13 1.98060 0.00006 0.00063 0.00044 0.00107 1.98167 A14 1.93459 -0.00013 0.00009 -0.00080 -0.00071 1.93388 A15 2.00522 0.00001 0.00002 -0.00012 -0.00010 2.00512 A16 1.78966 0.00002 0.00035 0.00044 0.00079 1.79045 A17 2.00751 -0.00001 -0.00024 0.00000 -0.00024 2.00728 A18 1.82658 0.00011 0.00008 0.00034 0.00042 1.82700 A19 1.99834 -0.00005 0.00017 -0.00029 -0.00012 1.99821 A20 1.79751 -0.00007 -0.00037 -0.00023 -0.00060 1.79690 D1 2.91154 0.00006 -0.00016 -0.00022 -0.00038 2.91116 D2 0.81989 -0.00007 0.00094 -0.00032 0.00062 0.82051 D3 -1.31990 0.00002 0.00010 -0.00005 0.00006 -1.31985 D4 0.84560 0.00009 -0.00445 -0.00113 -0.00558 0.84002 D5 3.01349 0.00007 -0.00455 -0.00080 -0.00536 3.00813 D6 -1.24544 -0.00004 -0.00471 -0.00169 -0.00640 -1.25184 D7 0.83101 0.00013 0.01169 0.00943 0.02112 0.85213 D8 -1.16399 0.00000 0.01227 0.00909 0.02136 -1.14263 D9 2.76315 0.00009 0.01133 0.00906 0.02039 2.78354 D10 2.29012 -0.00003 -0.01326 -0.00921 -0.02247 2.26765 D11 0.19128 -0.00009 -0.01346 -0.00941 -0.02287 0.16841 D12 -1.90330 -0.00006 -0.01353 -0.00912 -0.02265 -1.92595 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.017428 0.001800 NO RMS Displacement 0.005536 0.001200 NO Predicted change in Energy=-3.122187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254902 2.112969 -0.130243 2 1 0 -1.325043 2.904483 -0.889077 3 1 0 -0.227708 2.042106 0.208109 4 1 0 -1.892849 2.406394 0.708890 5 8 0 -1.695609 0.927063 -0.707040 6 8 0 -1.797460 -0.244582 1.528791 7 8 0 2.510100 -1.166392 0.828550 8 8 0 -2.136954 -1.523508 -0.660550 9 8 0 1.702678 1.244884 0.697353 10 8 0 0.159959 -0.700258 -0.051370 11 8 0 2.210840 -0.042354 -1.433802 12 15 0 -1.378421 -0.496746 0.115767 13 15 0 1.810962 -0.103546 0.019249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098745 0.000000 3 H 1.083804 1.775289 0.000000 4 H 1.094175 1.767482 1.776565 0.000000 5 O 1.390428 2.020060 2.058046 2.057227 0.000000 6 O 2.933395 3.998233 3.072013 2.776511 2.526275 7 O 5.084165 5.850691 4.263215 5.671427 4.942528 8 O 3.779313 4.507608 4.136834 4.168823 2.490431 9 O 3.191515 3.799752 2.145067 3.778499 3.690757 10 O 3.149968 3.987623 2.781758 3.800435 2.553666 11 O 4.284396 4.634980 3.603798 5.237152 4.090024 12 P 2.624193 3.546959 2.788985 3.007433 1.674770 13 P 3.786134 4.439349 2.965749 4.526988 3.726351 6 7 8 9 10 6 O 0.000000 7 O 4.460397 0.000000 8 O 2.558148 4.892859 0.000000 9 O 3.893682 2.546251 4.924497 0.000000 10 O 2.556567 2.552392 2.514886 2.593096 0.000000 11 O 4.988418 2.543867 4.657795 2.541070 2.559310 12 P 1.495264 4.009624 1.494082 3.586738 1.560758 13 P 3.913989 1.507781 4.250230 1.513214 1.756947 11 12 13 11 O 0.000000 12 P 3.935789 0.000000 13 P 1.508313 3.214978 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379924 2.071085 -0.031338 2 1 0 -1.480502 2.907476 -0.736727 3 1 0 -0.352673 2.023002 0.310822 4 1 0 -2.035349 2.279781 0.819594 5 8 0 -1.764069 0.907980 -0.689298 6 8 0 -1.827418 -0.413117 1.463086 7 8 0 2.520973 -1.096464 0.742206 8 8 0 -2.096527 -1.557253 -0.809061 9 8 0 1.608175 1.280454 0.763603 10 8 0 0.157854 -0.676380 -0.126071 11 8 0 2.185888 0.161346 -1.443404 12 15 0 -1.389027 -0.552115 0.040305 13 15 0 1.780297 -0.013838 -0.001248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7336555 0.7364716 0.6589739 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.2930529804 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98126179 A.U. after 9 cycles Convg = 0.3578D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533782 0.000780192 0.000013624 2 1 -0.000177795 -0.000240783 0.000033464 3 1 -0.000166957 -0.000084698 0.000145939 4 1 0.000099250 -0.000145776 -0.000099751 5 8 -0.000247167 -0.000759507 0.000131199 6 8 -0.000098741 -0.000062307 0.000012675 7 8 -0.000113899 0.000113967 -0.000129721 8 8 -0.000076300 -0.000184232 -0.000128507 9 8 -0.000016208 0.000238340 0.000031601 10 8 0.000432906 -0.000149975 -0.000676171 11 8 -0.000071837 -0.000057126 0.000056745 12 15 -0.000757171 0.000761539 0.000273779 13 15 0.000660138 -0.000209635 0.000335124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780192 RMS 0.000336154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927677 RMS 0.000219114 Search for a local minimum. Step number 17 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.55D+00 RLast= 5.46D-02 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00071 0.00720 0.01072 0.02646 0.09710 Eigenvalues --- 0.10232 0.11224 0.12696 0.16095 0.16237 Eigenvalues --- 0.16693 0.17448 0.19018 0.21067 0.21997 Eigenvalues --- 0.23292 0.24316 0.25114 0.28729 0.29601 Eigenvalues --- 0.34324 0.34960 0.35737 0.39717 0.46812 Eigenvalues --- 0.52674 0.65686 0.70011 0.73691 0.74455 Eigenvalues --- 0.78606 0.79593 1.281121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.91174810D-06. Quartic linear search produced a step of 1.17090. Iteration 1 RMS(Cart)= 0.01134096 RMS(Int)= 0.00015080 Iteration 2 RMS(Cart)= 0.00033693 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07633 -0.00019 0.00056 0.00005 0.00061 2.07693 R2 2.04809 -0.00011 0.00018 0.00007 0.00024 2.04834 R3 2.06769 -0.00017 0.00006 -0.00007 -0.00001 2.06768 R4 2.62753 0.00039 -0.00020 0.00048 0.00028 2.62781 R5 3.16486 -0.00050 0.00239 0.00051 0.00290 3.16776 R6 2.82564 0.00003 -0.00034 -0.00024 -0.00058 2.82506 R7 2.84929 -0.00020 0.00030 0.00009 0.00039 2.84968 R8 2.82341 0.00023 -0.00021 -0.00004 -0.00025 2.82316 R9 2.85956 0.00023 -0.00031 0.00009 -0.00022 2.85934 R10 2.94940 0.00093 -0.00118 0.00011 -0.00107 2.94833 R11 3.32015 0.00047 -0.00159 -0.00112 -0.00271 3.31744 R12 2.85030 -0.00008 0.00021 0.00015 0.00036 2.85066 A1 1.89992 0.00028 -0.00108 0.00018 -0.00090 1.89902 A2 1.87470 0.00010 -0.00015 -0.00007 -0.00022 1.87448 A3 1.88355 -0.00022 0.00056 -0.00023 0.00033 1.88388 A4 1.90784 -0.00006 0.00033 -0.00003 0.00030 1.90814 A5 1.95427 0.00005 -0.00032 0.00028 -0.00004 1.95423 A6 1.94128 -0.00014 0.00064 -0.00015 0.00049 1.94177 A7 2.05022 0.00012 -0.00114 -0.00023 -0.00138 2.04884 A8 2.64171 0.00014 -0.00361 -0.00078 -0.00439 2.63732 A9 1.84193 0.00007 -0.00045 -0.00032 -0.00077 1.84116 A10 1.80577 -0.00005 -0.00019 -0.00015 -0.00034 1.80542 A11 1.81823 0.00006 -0.00057 -0.00034 -0.00091 1.81732 A12 2.05402 -0.00006 0.00050 0.00010 0.00060 2.05462 A13 1.98167 0.00009 0.00125 0.00081 0.00206 1.98374 A14 1.93388 -0.00010 -0.00083 -0.00028 -0.00112 1.93277 A15 2.00512 0.00010 -0.00011 0.00001 -0.00010 2.00502 A16 1.79045 -0.00004 0.00092 0.00059 0.00151 1.79197 A17 2.00728 0.00001 -0.00028 -0.00016 -0.00044 2.00683 A18 1.82700 0.00007 0.00050 0.00023 0.00072 1.82773 A19 1.99821 0.00001 -0.00014 -0.00001 -0.00015 1.99807 A20 1.79690 -0.00019 -0.00070 -0.00061 -0.00132 1.79559 D1 2.91116 0.00011 -0.00045 -0.00007 -0.00052 2.91064 D2 0.82051 -0.00013 0.00072 -0.00032 0.00040 0.82091 D3 -1.31985 0.00001 0.00007 -0.00037 -0.00031 -1.32016 D4 0.84002 0.00015 -0.00654 0.00034 -0.00620 0.83382 D5 3.00813 0.00010 -0.00627 0.00022 -0.00605 3.00208 D6 -1.25184 -0.00001 -0.00749 -0.00028 -0.00777 -1.25961 D7 0.85213 0.00013 0.02473 0.01494 0.03967 0.89180 D8 -1.14263 -0.00003 0.02501 0.01514 0.04015 -1.10248 D9 2.78354 0.00006 0.02388 0.01448 0.03836 2.82191 D10 2.26765 -0.00001 -0.02631 -0.02066 -0.04697 2.22068 D11 0.16841 -0.00013 -0.02678 -0.02103 -0.04781 0.12060 D12 -1.92595 -0.00009 -0.02652 -0.02085 -0.04737 -1.97332 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.034323 0.001800 NO RMS Displacement 0.011468 0.001200 NO Predicted change in Energy=-5.586454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259494 2.114847 -0.127912 2 1 0 -1.333196 2.908750 -0.884373 3 1 0 -0.230883 2.045595 0.206861 4 1 0 -1.895545 2.404872 0.713831 5 8 0 -1.699067 0.929423 -0.706917 6 8 0 -1.782109 -0.243683 1.529250 7 8 0 2.500179 -1.166549 0.841142 8 8 0 -2.139466 -1.522090 -0.657654 9 8 0 1.699056 1.245540 0.688277 10 8 0 0.161430 -0.699374 -0.069533 11 8 0 2.227815 -0.054047 -1.430267 12 15 0 -1.374629 -0.496097 0.113221 13 15 0 1.811504 -0.106673 0.018699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099066 0.000000 3 H 1.083933 1.775084 0.000000 4 H 1.094169 1.767593 1.776851 0.000000 5 O 1.390576 2.020665 2.058250 2.057687 0.000000 6 O 2.929501 3.995614 3.065258 2.773557 2.526562 7 O 5.083480 5.854932 4.263669 5.665125 4.941989 8 O 3.779192 4.509304 4.137445 4.166713 2.491244 9 O 3.189809 3.799217 2.143948 3.777017 3.686968 10 O 3.153138 3.989541 2.786603 3.805411 2.553564 11 O 4.308313 4.664437 3.624069 5.257902 4.112281 12 P 2.624582 3.548224 2.788749 3.007940 1.676304 13 P 3.793110 4.449434 2.973047 4.531366 3.731505 6 7 8 9 10 6 O 0.000000 7 O 4.434317 0.000000 8 O 2.558237 4.888671 0.000000 9 O 3.878599 2.546240 4.919914 0.000000 10 O 2.557558 2.552906 2.513339 2.592539 0.000000 11 O 4.987403 2.543843 4.671748 2.541012 2.556949 12 P 1.494955 3.999189 1.493950 3.579319 1.560191 13 P 3.900589 1.507986 4.251003 1.513096 1.755513 11 12 13 11 O 0.000000 12 P 3.944029 0.000000 13 P 1.508504 3.211235 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391616 2.069423 -0.030189 2 1 0 -1.498198 2.906796 -0.734030 3 1 0 -0.362834 2.026374 0.308433 4 1 0 -2.045443 2.273873 0.822991 5 8 0 -1.771624 0.905224 -0.688927 6 8 0 -1.812315 -0.414175 1.465382 7 8 0 2.512523 -1.089781 0.756513 8 8 0 -2.096555 -1.562098 -0.803110 9 8 0 1.599776 1.287239 0.753800 10 8 0 0.159687 -0.673411 -0.142445 11 8 0 2.201260 0.154973 -1.440039 12 15 0 -1.385258 -0.554224 0.039584 13 15 0 1.779535 -0.011598 -0.001294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7333355 0.7369266 0.6592291 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.3893781845 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98127058 A.U. after 10 cycles Convg = 0.2348D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681579 0.000880937 -0.000191772 2 1 -0.000255836 -0.000354638 0.000072696 3 1 -0.000277243 -0.000160102 0.000196968 4 1 0.000120464 -0.000187178 -0.000120199 5 8 -0.000105768 -0.001062513 0.000475945 6 8 -0.000104573 -0.000136958 0.000091650 7 8 -0.000182029 0.000189508 -0.000239666 8 8 -0.000130654 -0.000282360 -0.000229108 9 8 -0.000057556 0.000361744 0.000045313 10 8 0.000580619 -0.000224951 -0.000809677 11 8 -0.000137410 -0.000085715 0.000065155 12 15 -0.001401078 0.001364134 0.000158375 13 15 0.001269483 -0.000301907 0.000484320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401078 RMS 0.000515303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001511557 RMS 0.000359803 Search for a local minimum. Step number 18 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 Trust test= 1.57D+00 RLast= 1.08D-01 DXMaxT set to 5.02D-01 Eigenvalues --- 0.00029 0.00735 0.01075 0.02553 0.09694 Eigenvalues --- 0.10175 0.11226 0.12523 0.15386 0.16214 Eigenvalues --- 0.16593 0.17403 0.19375 0.21137 0.22033 Eigenvalues --- 0.23381 0.24141 0.25121 0.28876 0.29898 Eigenvalues --- 0.34132 0.35015 0.35685 0.39731 0.47753 Eigenvalues --- 0.53267 0.66728 0.70152 0.73622 0.74447 Eigenvalues --- 0.78661 0.79467 1.556841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38098975D-05. Quartic linear search produced a step of 1.47231. Iteration 1 RMS(Cart)= 0.02688232 RMS(Int)= 0.00071298 Iteration 2 RMS(Cart)= 0.00170494 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07693 -0.00029 0.00089 0.00018 0.00107 2.07801 R2 2.04834 -0.00019 0.00036 -0.00007 0.00029 2.04863 R3 2.06768 -0.00021 -0.00002 -0.00012 -0.00013 2.06755 R4 2.62781 0.00022 0.00041 0.00007 0.00048 2.62828 R5 3.16776 -0.00100 0.00427 0.00112 0.00539 3.17315 R6 2.82506 0.00009 -0.00086 -0.00035 -0.00121 2.82385 R7 2.84968 -0.00035 0.00057 0.00010 0.00067 2.85035 R8 2.82316 0.00038 -0.00037 -0.00003 -0.00040 2.82276 R9 2.85934 0.00035 -0.00033 0.00002 -0.00030 2.85903 R10 2.94833 0.00151 -0.00158 0.00011 -0.00147 2.94687 R11 3.31744 0.00091 -0.00399 -0.00106 -0.00505 3.31239 R12 2.85066 -0.00010 0.00053 0.00024 0.00077 2.85143 A1 1.89902 0.00042 -0.00133 0.00046 -0.00087 1.89815 A2 1.87448 0.00013 -0.00032 0.00005 -0.00028 1.87421 A3 1.88388 -0.00029 0.00048 0.00012 0.00060 1.88448 A4 1.90814 -0.00007 0.00043 -0.00009 0.00034 1.90848 A5 1.95423 0.00001 -0.00005 -0.00051 -0.00056 1.95367 A6 1.94177 -0.00019 0.00072 0.00001 0.00073 1.94250 A7 2.04884 0.00025 -0.00203 -0.00037 -0.00240 2.04644 A8 2.63732 0.00034 -0.00646 -0.00120 -0.00767 2.62965 A9 1.84116 0.00023 -0.00113 0.00014 -0.00100 1.84017 A10 1.80542 -0.00008 -0.00050 -0.00043 -0.00094 1.80448 A11 1.81732 -0.00001 -0.00134 -0.00067 -0.00201 1.81532 A12 2.05462 -0.00007 0.00089 0.00056 0.00145 2.05607 A13 1.98374 0.00006 0.00304 0.00128 0.00432 1.98805 A14 1.93277 -0.00012 -0.00164 -0.00114 -0.00279 1.92998 A15 2.00502 0.00020 -0.00015 0.00001 -0.00015 2.00487 A16 1.79197 -0.00004 0.00223 0.00165 0.00388 1.79585 A17 2.00683 0.00003 -0.00065 -0.00027 -0.00092 2.00592 A18 1.82773 0.00004 0.00106 0.00062 0.00168 1.82940 A19 1.99807 0.00004 -0.00022 -0.00039 -0.00060 1.99746 A20 1.79559 -0.00036 -0.00194 -0.00142 -0.00336 1.79223 D1 2.91064 0.00014 -0.00076 -0.00089 -0.00166 2.90899 D2 0.82091 -0.00020 0.00059 -0.00123 -0.00063 0.82028 D3 -1.32016 0.00002 -0.00045 -0.00076 -0.00121 -1.32137 D4 0.83382 0.00017 -0.00913 0.00004 -0.00908 0.82473 D5 3.00208 0.00017 -0.00891 0.00053 -0.00837 2.99371 D6 -1.25961 0.00000 -0.01143 -0.00115 -0.01259 -1.27220 D7 0.89180 0.00020 0.05841 0.03052 0.08892 0.98072 D8 -1.10248 -0.00011 0.05911 0.03014 0.08925 -1.01323 D9 2.82191 0.00005 0.05648 0.02922 0.08571 2.90761 D10 2.22068 0.00003 -0.06915 -0.03990 -0.10905 2.11163 D11 0.12060 -0.00020 -0.07039 -0.04089 -0.11129 0.00931 D12 -1.97332 -0.00010 -0.06975 -0.04010 -0.10985 -2.08317 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.077020 0.001800 NO RMS Displacement 0.027481 0.001200 NO Predicted change in Energy=-1.216263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271053 2.119716 -0.122217 2 1 0 -1.355251 2.918634 -0.873106 3 1 0 -0.238674 2.053341 0.201872 4 1 0 -1.900213 2.401874 0.727250 5 8 0 -1.710000 0.935408 -0.704577 6 8 0 -1.749049 -0.245017 1.529958 7 8 0 2.475102 -1.166824 0.872040 8 8 0 -2.142498 -1.518742 -0.653935 9 8 0 1.696970 1.248725 0.664172 10 8 0 0.164689 -0.692952 -0.110290 11 8 0 2.267979 -0.085658 -1.421170 12 15 0 -1.366632 -0.493926 0.107010 13 15 0 1.814225 -0.114064 0.017619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099633 0.000000 3 H 1.084088 1.775121 0.000000 4 H 1.094098 1.767813 1.777135 0.000000 5 O 1.390829 2.021740 2.058209 2.058357 0.000000 6 O 2.924059 3.992302 3.054094 2.770058 2.527464 7 O 5.081689 5.865842 4.264172 5.648004 4.941678 8 O 3.778957 4.511995 4.137237 4.163845 2.492483 9 O 3.191582 3.803666 2.146589 3.778023 3.684981 10 O 3.157942 3.991949 2.793255 3.813560 2.553271 11 O 4.367574 4.738559 3.673267 5.308234 4.168980 12 P 2.625415 3.550538 2.787446 3.009164 1.679158 13 P 3.811597 4.476184 2.990984 4.542089 3.747416 6 7 8 9 10 6 O 0.000000 7 O 4.373332 0.000000 8 O 2.558627 4.875928 0.000000 9 O 3.854334 2.546286 4.913023 0.000000 10 O 2.559971 2.554904 2.510098 2.591869 0.000000 11 O 4.987090 2.543744 4.700499 2.540725 2.551674 12 P 1.494316 3.974541 1.493738 3.568321 1.559414 13 P 3.873144 1.508343 4.252031 1.512935 1.752839 11 12 13 11 O 0.000000 12 P 3.963888 0.000000 13 P 1.508911 3.204706 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420060 2.065692 -0.027694 2 1 0 -1.542950 2.904375 -0.728195 3 1 0 -0.387229 2.033832 0.300162 4 1 0 -2.067545 2.260627 0.832430 5 8 0 -1.792454 0.898532 -0.686074 6 8 0 -1.779670 -0.419537 1.470453 7 8 0 2.490766 -1.074051 0.791467 8 8 0 -2.093944 -1.573403 -0.791492 9 8 0 1.586190 1.305284 0.727575 10 8 0 0.163294 -0.662462 -0.178587 11 8 0 2.237737 0.135753 -1.431816 12 15 0 -1.377507 -0.558557 0.038000 13 15 0 1.779023 -0.006371 -0.001363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7323898 0.7372127 0.6591960 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.4258863826 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98128871 A.U. after 10 cycles Convg = 0.7619D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000906972 0.000872711 -0.000548825 2 1 -0.000338252 -0.000549211 0.000167779 3 1 -0.000359945 -0.000216587 0.000290564 4 1 0.000153120 -0.000222532 -0.000133819 5 8 0.000164582 -0.001539194 0.001072274 6 8 -0.000110654 -0.000162781 0.000173337 7 8 -0.000342187 0.000326115 -0.000437039 8 8 -0.000313334 -0.000368587 -0.000356829 9 8 -0.000296729 0.000576260 0.000065092 10 8 0.000673426 -0.000173357 -0.001023685 11 8 -0.000277729 -0.000150963 0.000054206 12 15 -0.002368509 0.002030023 -0.000083129 13 15 0.002509241 -0.000421898 0.000760073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509241 RMS 0.000815246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002286276 RMS 0.000598517 Search for a local minimum. Step number 19 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 Trust test= 1.49D+00 RLast= 2.45D-01 DXMaxT set to 7.09D-01 Eigenvalues --- 0.00015 0.00797 0.01107 0.02529 0.09364 Eigenvalues --- 0.10062 0.11211 0.12669 0.15258 0.16193 Eigenvalues --- 0.16711 0.17423 0.19187 0.21071 0.22035 Eigenvalues --- 0.23461 0.24214 0.25194 0.28323 0.30365 Eigenvalues --- 0.34206 0.35144 0.35645 0.40464 0.47648 Eigenvalues --- 0.53069 0.68197 0.72599 0.73771 0.74462 Eigenvalues --- 0.78691 0.79200 1.835771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03916990D-05. Quartic linear search produced a step of 0.61847. Iteration 1 RMS(Cart)= 0.03500261 RMS(Int)= 0.00093081 Iteration 2 RMS(Cart)= 0.00233001 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 -0.00049 0.00066 0.00028 0.00094 2.07895 R2 2.04863 -0.00024 0.00018 0.00019 0.00037 2.04900 R3 2.06755 -0.00025 -0.00008 -0.00022 -0.00031 2.06724 R4 2.62828 -0.00008 0.00030 0.00107 0.00136 2.62965 R5 3.17315 -0.00193 0.00334 0.00208 0.00541 3.17856 R6 2.82385 0.00017 -0.00075 -0.00059 -0.00133 2.82251 R7 2.85035 -0.00063 0.00042 0.00007 0.00048 2.85084 R8 2.82276 0.00060 -0.00025 -0.00011 -0.00036 2.82239 R9 2.85903 0.00057 -0.00019 0.00005 -0.00014 2.85890 R10 2.94687 0.00229 -0.00091 -0.00023 -0.00114 2.94573 R11 3.31239 0.00164 -0.00313 -0.00163 -0.00476 3.30763 R12 2.85143 -0.00014 0.00048 0.00030 0.00077 2.85220 A1 1.89815 0.00057 -0.00054 0.00032 -0.00021 1.89794 A2 1.87421 0.00016 -0.00017 -0.00007 -0.00024 1.87396 A3 1.88448 -0.00039 0.00037 -0.00024 0.00013 1.88461 A4 1.90848 -0.00012 0.00021 -0.00016 0.00005 1.90853 A5 1.95367 0.00002 -0.00035 0.00022 -0.00013 1.95354 A6 1.94250 -0.00023 0.00045 -0.00007 0.00038 1.94288 A7 2.04644 0.00018 -0.00148 -0.00130 -0.00278 2.04366 A8 2.62965 0.00017 -0.00474 -0.00171 -0.00645 2.62319 A9 1.84017 0.00041 -0.00062 -0.00056 -0.00117 1.83900 A10 1.80448 -0.00001 -0.00058 -0.00046 -0.00105 1.80344 A11 1.81532 -0.00064 -0.00124 -0.00159 -0.00284 1.81248 A12 2.05607 -0.00010 0.00090 0.00067 0.00156 2.05763 A13 1.98805 0.00005 0.00267 0.00208 0.00475 1.99280 A14 1.92998 0.00020 -0.00173 -0.00077 -0.00250 1.92747 A15 2.00487 0.00049 -0.00009 0.00028 0.00018 2.00505 A16 1.79585 -0.00006 0.00240 0.00239 0.00478 1.80063 A17 2.00592 0.00016 -0.00057 -0.00006 -0.00062 2.00530 A18 1.82940 -0.00042 0.00104 0.00000 0.00103 1.83044 A19 1.99746 0.00021 -0.00037 -0.00022 -0.00059 1.99687 A20 1.79223 -0.00067 -0.00208 -0.00241 -0.00449 1.78774 D1 2.90899 0.00019 -0.00102 0.00014 -0.00088 2.90811 D2 0.82028 -0.00028 -0.00039 -0.00023 -0.00063 0.81965 D3 -1.32137 0.00002 -0.00075 -0.00013 -0.00088 -1.32224 D4 0.82473 0.00020 -0.00562 0.00160 -0.00402 0.82072 D5 2.99371 0.00028 -0.00518 0.00187 -0.00331 2.99040 D6 -1.27220 0.00025 -0.00778 0.00024 -0.00755 -1.27974 D7 0.98072 0.00011 0.05499 0.04702 0.10200 1.08272 D8 -1.01323 -0.00002 0.05520 0.04765 0.10286 -0.91037 D9 2.90761 -0.00014 0.05301 0.04540 0.09841 3.00602 D10 2.11163 0.00001 -0.06744 -0.06609 -0.13352 1.97811 D11 0.00931 -0.00033 -0.06883 -0.06745 -0.13629 -0.12698 D12 -2.08317 -0.00011 -0.06794 -0.06616 -0.13411 -2.21728 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.091593 0.001800 NO RMS Displacement 0.035663 0.001200 NO Predicted change in Energy=-1.754549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284942 2.125534 -0.113869 2 1 0 -1.385538 2.930681 -0.856777 3 1 0 -0.246996 2.062597 0.193333 4 1 0 -1.902102 2.397039 0.747579 5 8 0 -1.726164 0.942933 -0.699691 6 8 0 -1.713541 -0.250769 1.528874 7 8 0 2.440247 -1.163685 0.913412 8 8 0 -2.142464 -1.515292 -0.654196 9 8 0 1.701344 1.256521 0.627526 10 8 0 0.168387 -0.678987 -0.157254 11 8 0 2.316447 -0.132557 -1.408737 12 15 0 -1.357825 -0.491198 0.098304 13 15 0 1.818741 -0.122304 0.016123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100133 0.000000 3 H 1.084282 1.775551 0.000000 4 H 1.093935 1.767928 1.777193 0.000000 5 O 1.391549 2.022830 2.058902 2.059118 0.000000 6 O 2.920465 3.990054 3.047307 2.767103 2.528158 7 O 5.074574 5.876566 4.260127 5.618028 4.939527 8 O 3.779274 4.514494 4.136713 4.162821 2.493642 9 O 3.197304 3.812454 2.152744 3.781536 3.688855 10 O 3.159016 3.991706 2.794948 3.816749 2.552290 11 O 4.443609 4.836609 3.735849 5.370727 4.242892 12 P 2.626332 3.552774 2.786547 3.009935 1.682024 13 P 3.834387 4.511106 3.012053 4.552668 3.770076 6 7 8 9 10 6 O 0.000000 7 O 4.297227 0.000000 8 O 2.559060 4.856158 0.000000 9 O 3.840024 2.546587 4.909238 0.000000 10 O 2.562820 2.557852 2.507268 2.590758 0.000000 11 O 4.988420 2.543802 4.728973 2.540523 2.545380 12 P 1.493610 3.942333 1.493547 3.562740 1.558813 13 P 3.844728 1.508599 4.252163 1.512863 1.750321 11 12 13 11 O 0.000000 12 P 3.987490 0.000000 13 P 1.509319 3.198970 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453277 2.061225 -0.025324 2 1 0 -1.599305 2.900317 -0.721667 3 1 0 -0.414628 2.043022 0.285391 4 1 0 -2.089021 2.245228 0.845690 5 8 0 -1.820165 0.889989 -0.681075 6 8 0 -1.744322 -0.427091 1.475573 7 8 0 2.459285 -1.052516 0.839418 8 8 0 -2.087782 -1.587302 -0.779362 9 8 0 1.577032 1.331497 0.687054 10 8 0 0.166535 -0.644013 -0.218422 11 8 0 2.282627 0.101276 -1.420777 12 15 0 -1.369202 -0.563039 0.036242 13 15 0 1.779665 -0.000337 -0.001359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7312563 0.7369751 0.6586854 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.3332737924 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98131219 A.U. after 11 cycles Convg = 0.2769D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911751 0.000529987 -0.001032029 2 1 -0.000344008 -0.000699384 0.000270673 3 1 -0.000424297 -0.000333141 0.000313646 4 1 0.000177710 -0.000242705 -0.000124489 5 8 0.000650455 -0.001639679 0.001743442 6 8 -0.000071219 -0.000151475 0.000304791 7 8 -0.000421494 0.000505875 -0.000649404 8 8 -0.000504903 -0.000393249 -0.000458853 9 8 -0.000525565 0.000773234 0.000061160 10 8 0.000548015 -0.000061275 -0.001237506 11 8 -0.000345444 -0.000178886 0.000064667 12 15 -0.003191661 0.002459571 -0.000334191 13 15 0.003540661 -0.000568876 0.001078092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540661 RMS 0.001066264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002801875 RMS 0.000852755 Search for a local minimum. Step number 20 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Trust test= 1.34D+00 RLast= 2.92D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00014 0.00800 0.01128 0.02470 0.09319 Eigenvalues --- 0.09964 0.11209 0.12740 0.14934 0.16196 Eigenvalues --- 0.16728 0.17464 0.19185 0.21051 0.22055 Eigenvalues --- 0.23653 0.24151 0.25247 0.28208 0.30779 Eigenvalues --- 0.34165 0.35220 0.35663 0.40534 0.47355 Eigenvalues --- 0.52900 0.68388 0.73457 0.74360 0.78201 Eigenvalues --- 0.79113 0.81578 2.104381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67718673D-05. Quartic linear search produced a step of 0.46759. Iteration 1 RMS(Cart)= 0.03359898 RMS(Int)= 0.00082165 Iteration 2 RMS(Cart)= 0.00197622 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07895 -0.00066 0.00044 0.00006 0.00051 2.07946 R2 2.04900 -0.00030 0.00017 0.00000 0.00017 2.04917 R3 2.06724 -0.00026 -0.00014 -0.00034 -0.00049 2.06675 R4 2.62965 -0.00077 0.00064 0.00099 0.00162 2.63127 R5 3.17856 -0.00280 0.00253 0.00136 0.00389 3.18245 R6 2.82251 0.00028 -0.00062 -0.00047 -0.00109 2.82142 R7 2.85084 -0.00091 0.00023 -0.00013 0.00010 2.85093 R8 2.82239 0.00077 -0.00017 0.00000 -0.00017 2.82223 R9 2.85890 0.00077 -0.00006 0.00018 0.00012 2.85901 R10 2.94573 0.00279 -0.00053 0.00046 -0.00007 2.94565 R11 3.30763 0.00234 -0.00222 -0.00057 -0.00280 3.30483 R12 2.85220 -0.00017 0.00036 0.00021 0.00057 2.85277 A1 1.89794 0.00067 -0.00010 0.00102 0.00092 1.89886 A2 1.87396 0.00020 -0.00011 0.00023 0.00011 1.87408 A3 1.88461 -0.00039 0.00006 -0.00023 -0.00017 1.88445 A4 1.90853 -0.00012 0.00002 -0.00043 -0.00040 1.90813 A5 1.95354 -0.00012 -0.00006 -0.00011 -0.00017 1.95338 A6 1.94288 -0.00021 0.00018 -0.00043 -0.00025 1.94263 A7 2.04366 -0.00011 -0.00130 -0.00110 -0.00240 2.04126 A8 2.62319 -0.00038 -0.00302 -0.00295 -0.00597 2.61722 A9 1.83900 0.00064 -0.00055 -0.00019 -0.00074 1.83826 A10 1.80344 0.00012 -0.00049 -0.00052 -0.00102 1.80242 A11 1.81248 -0.00158 -0.00133 -0.00148 -0.00281 1.80968 A12 2.05763 -0.00009 0.00073 0.00066 0.00139 2.05901 A13 1.99280 -0.00002 0.00222 0.00174 0.00396 1.99676 A14 1.92747 0.00070 -0.00117 -0.00076 -0.00194 1.92553 A15 2.00505 0.00069 0.00008 0.00016 0.00024 2.00529 A16 1.80063 0.00007 0.00224 0.00254 0.00477 1.80540 A17 2.00530 0.00021 -0.00029 0.00000 -0.00029 2.00501 A18 1.83044 -0.00092 0.00048 -0.00007 0.00041 1.83084 A19 1.99687 0.00033 -0.00028 -0.00037 -0.00065 1.99623 A20 1.78774 -0.00079 -0.00210 -0.00221 -0.00431 1.78344 D1 2.90811 0.00017 -0.00041 -0.00072 -0.00113 2.90697 D2 0.81965 -0.00034 -0.00029 -0.00177 -0.00206 0.81759 D3 -1.32224 0.00005 -0.00041 -0.00083 -0.00124 -1.32348 D4 0.82072 0.00017 -0.00188 0.00461 0.00274 0.82345 D5 2.99040 0.00043 -0.00155 0.00502 0.00347 2.99386 D6 -1.27974 0.00064 -0.00353 0.00342 -0.00011 -1.27985 D7 1.08272 -0.00005 0.04770 0.04434 0.09203 1.17475 D8 -0.91037 0.00015 0.04809 0.04464 0.09274 -0.81764 D9 3.00602 -0.00041 0.04602 0.04272 0.08874 3.09476 D10 1.97811 -0.00004 -0.06243 -0.06223 -0.12465 1.85346 D11 -0.12698 -0.00044 -0.06373 -0.06351 -0.12724 -0.25422 D12 -2.21728 -0.00009 -0.06271 -0.06212 -0.12483 -2.34211 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.087583 0.001800 NO RMS Displacement 0.034058 0.001200 NO Predicted change in Energy=-2.217984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296890 2.130416 -0.105912 2 1 0 -1.414860 2.940872 -0.840844 3 1 0 -0.253325 2.069339 0.182366 4 1 0 -1.899268 2.392241 0.768570 5 8 0 -1.743941 0.949639 -0.693033 6 8 0 -1.683646 -0.259485 1.527038 7 8 0 2.404763 -1.157683 0.952495 8 8 0 -2.140332 -1.512656 -0.657527 9 8 0 1.710149 1.265816 0.590923 10 8 0 0.171215 -0.661723 -0.199200 11 8 0 2.359465 -0.178904 -1.395098 12 15 0 -1.350736 -0.488681 0.089755 13 15 0 1.823000 -0.128680 0.015091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100400 0.000000 3 H 1.084372 1.776427 0.000000 4 H 1.093678 1.768011 1.776803 0.000000 5 O 1.392408 2.023648 2.059609 2.059493 0.000000 6 O 2.920228 3.990162 3.045879 2.766481 2.528701 7 O 5.063009 5.882495 4.251141 5.582157 4.935617 8 O 3.779901 4.515953 4.134840 4.164143 2.494250 9 O 3.205526 3.823800 2.160509 3.785272 3.698547 10 O 3.155958 3.988236 2.790076 3.814469 2.551114 11 O 4.512637 4.928055 3.790734 5.424856 4.313288 12 P 2.626947 3.554147 2.785023 3.010214 1.684081 13 P 3.853812 4.542962 3.028265 4.558295 3.793057 6 7 8 9 10 6 O 0.000000 7 O 4.225157 0.000000 8 O 2.559555 4.834880 0.000000 9 O 3.836757 2.546875 4.909658 0.000000 10 O 2.565580 2.561468 2.505474 2.589985 0.000000 11 O 4.989200 2.543866 4.750903 2.540297 2.540025 12 P 1.493031 3.910967 1.493458 3.563488 1.558773 13 P 3.820950 1.508650 4.251565 1.512924 1.748842 11 12 13 11 O 0.000000 12 P 4.008285 0.000000 13 P 1.509619 3.194961 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480685 2.057461 -0.023524 2 1 0 -1.649676 2.895944 -0.715817 3 1 0 -0.436168 2.049856 0.267659 4 1 0 -2.101410 2.232913 0.859679 5 8 0 -1.847455 0.882411 -0.674323 6 8 0 -1.713911 -0.435165 1.479856 7 8 0 2.426312 -1.031989 0.884621 8 8 0 -2.081094 -1.599028 -0.770015 9 8 0 1.574773 1.356411 0.645880 10 8 0 0.168182 -0.623666 -0.253463 11 8 0 2.323241 0.063742 -1.408849 12 15 0 -1.362653 -0.566188 0.034660 13 15 0 1.780719 0.004507 -0.001329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7303679 0.7364689 0.6580133 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 830.1749386113 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98134164 A.U. after 11 cycles Convg = 0.2666D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000715571 -0.000083275 -0.001446809 2 1 -0.000264689 -0.000758414 0.000356297 3 1 -0.000377775 -0.000368115 0.000283719 4 1 0.000163085 -0.000193645 -0.000070277 5 8 0.001165018 -0.001458677 0.002240323 6 8 -0.000010087 -0.000079685 0.000371809 7 8 -0.000466727 0.000598477 -0.000797400 8 8 -0.000659748 -0.000333480 -0.000476126 9 8 -0.000763557 0.000882190 0.000036198 10 8 0.000292810 0.000184340 -0.001321812 11 8 -0.000378722 -0.000192055 0.000052498 12 15 -0.003619256 0.002428980 -0.000554137 13 15 0.004204079 -0.000626641 0.001325716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204079 RMS 0.001208825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003405270 RMS 0.001066818 Search for a local minimum. Step number 21 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 1.33D+00 RLast= 2.69D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00020 0.00797 0.01138 0.02334 0.09133 Eigenvalues --- 0.09869 0.11208 0.12777 0.14470 0.16197 Eigenvalues --- 0.16731 0.17490 0.19178 0.21036 0.22059 Eigenvalues --- 0.23729 0.24053 0.25235 0.28104 0.31033 Eigenvalues --- 0.34096 0.35226 0.35710 0.40660 0.46825 Eigenvalues --- 0.52519 0.68357 0.73472 0.74297 0.78404 Eigenvalues --- 0.78897 0.85309 1.979931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14861547D-05. Quartic linear search produced a step of 0.55582. Iteration 1 RMS(Cart)= 0.03161251 RMS(Int)= 0.00064854 Iteration 2 RMS(Cart)= 0.00151606 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07946 -0.00077 0.00028 -0.00042 -0.00014 2.07931 R2 2.04917 -0.00027 0.00009 -0.00006 0.00004 2.04920 R3 2.06675 -0.00019 -0.00027 -0.00048 -0.00075 2.06601 R4 2.63127 -0.00148 0.00090 0.00163 0.00253 2.63380 R5 3.18245 -0.00341 0.00216 -0.00027 0.00189 3.18434 R6 2.82142 0.00035 -0.00061 -0.00022 -0.00083 2.82059 R7 2.85093 -0.00108 0.00005 -0.00044 -0.00038 2.85055 R8 2.82223 0.00082 -0.00009 0.00017 0.00008 2.82230 R9 2.85901 0.00088 0.00006 0.00042 0.00048 2.85950 R10 2.94565 0.00286 -0.00004 0.00131 0.00127 2.94692 R11 3.30483 0.00273 -0.00155 0.00095 -0.00060 3.30423 R12 2.85277 -0.00018 0.00032 -0.00003 0.00029 2.85305 A1 1.89886 0.00063 0.00051 0.00188 0.00240 1.90126 A2 1.87408 0.00019 0.00006 0.00050 0.00057 1.87464 A3 1.88445 -0.00032 -0.00009 -0.00090 -0.00099 1.88346 A4 1.90813 -0.00011 -0.00022 -0.00071 -0.00093 1.90720 A5 1.95338 -0.00023 -0.00009 0.00024 0.00015 1.95353 A6 1.94263 -0.00013 -0.00014 -0.00094 -0.00108 1.94155 A7 2.04126 -0.00050 -0.00133 -0.00070 -0.00203 2.03923 A8 2.61722 -0.00100 -0.00332 -0.00074 -0.00406 2.61316 A9 1.83826 0.00076 -0.00041 0.00002 -0.00038 1.83788 A10 1.80242 0.00030 -0.00056 -0.00027 -0.00084 1.80158 A11 1.80968 -0.00258 -0.00156 -0.00126 -0.00282 1.80685 A12 2.05901 -0.00008 0.00077 0.00030 0.00107 2.06008 A13 1.99676 -0.00008 0.00220 0.00093 0.00313 1.99989 A14 1.92553 0.00126 -0.00108 -0.00011 -0.00120 1.92434 A15 2.00529 0.00088 0.00013 0.00035 0.00048 2.00577 A16 1.80540 0.00014 0.00265 0.00173 0.00438 1.80978 A17 2.00501 0.00027 -0.00016 0.00031 0.00016 2.00517 A18 1.83084 -0.00149 0.00023 -0.00063 -0.00041 1.83043 A19 1.99623 0.00046 -0.00036 -0.00023 -0.00060 1.99563 A20 1.78344 -0.00081 -0.00240 -0.00169 -0.00409 1.77935 D1 2.90697 0.00011 -0.00063 0.00004 -0.00059 2.90638 D2 0.81759 -0.00033 -0.00115 -0.00185 -0.00300 0.81459 D3 -1.32348 0.00007 -0.00069 -0.00043 -0.00112 -1.32460 D4 0.82345 0.00011 0.00152 0.01029 0.01181 0.83527 D5 2.99386 0.00052 0.00193 0.01051 0.01244 3.00630 D6 -1.27985 0.00105 -0.00006 0.00981 0.00976 -1.27009 D7 1.17475 -0.00029 0.05115 0.02687 0.07801 1.25276 D8 -0.81764 0.00040 0.05154 0.02717 0.07872 -0.73892 D9 3.09476 -0.00070 0.04932 0.02591 0.07523 -3.11320 D10 1.85346 -0.00008 -0.06928 -0.04301 -0.11228 1.74118 D11 -0.25422 -0.00048 -0.07072 -0.04391 -0.11463 -0.36885 D12 -2.34211 -0.00005 -0.06938 -0.04268 -0.11207 -2.45417 Item Value Threshold Converged? Maximum Force 0.003405 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.082473 0.001800 NO RMS Displacement 0.031782 0.001200 NO Predicted change in Energy=-3.216513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304726 2.133682 -0.098500 2 1 0 -1.441493 2.948281 -0.825437 3 1 0 -0.255301 2.072076 0.167618 4 1 0 -1.888211 2.387297 0.790597 5 8 0 -1.763251 0.954997 -0.684152 6 8 0 -1.662358 -0.272391 1.524529 7 8 0 2.370371 -1.146675 0.989087 8 8 0 -2.137132 -1.511013 -0.665038 9 8 0 1.720764 1.277814 0.554740 10 8 0 0.172524 -0.642120 -0.234171 11 8 0 2.394850 -0.222547 -1.380948 12 15 0 -1.346733 -0.487109 0.081575 13 15 0 1.826288 -0.131782 0.014726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100325 0.000000 3 H 1.084392 1.777904 0.000000 4 H 1.093283 1.768000 1.775912 0.000000 5 O 1.393748 2.024023 2.060896 2.059608 0.000000 6 O 2.924262 3.992975 3.052466 2.768322 2.528820 7 O 5.044791 5.881451 4.234303 5.537497 4.929866 8 O 3.781225 4.516076 4.131965 4.168651 2.494265 9 O 3.211358 3.833434 2.164613 3.783025 3.711795 10 O 3.147340 3.980656 2.776928 3.804490 2.549606 11 O 4.569831 5.008021 3.832317 5.465483 4.377435 12 P 2.627306 3.554372 2.783533 3.009672 1.685081 13 P 3.866315 4.568485 3.035355 4.554694 3.815010 6 7 8 9 10 6 O 0.000000 7 O 4.161006 0.000000 8 O 2.560038 4.815231 0.000000 9 O 3.845665 2.547311 4.914140 0.000000 10 O 2.568368 2.565437 2.505021 2.589512 0.000000 11 O 4.990513 2.543949 4.765662 2.540151 2.535720 12 P 1.492594 3.882713 1.493499 3.570486 1.559444 13 P 3.803936 1.508447 4.251241 1.513180 1.748522 11 12 13 11 O 0.000000 12 P 4.025967 0.000000 13 P 1.509770 3.193554 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496827 2.055645 -0.022367 2 1 0 -1.688020 2.892599 -0.710602 3 1 0 -0.446083 2.053492 0.245659 4 1 0 -2.097793 2.226133 0.874874 5 8 0 -1.872389 0.877498 -0.665373 6 8 0 -1.691052 -0.443714 1.483220 7 8 0 2.393053 -1.013233 0.926708 8 8 0 -2.076103 -1.606445 -0.764799 9 8 0 1.579221 1.378962 0.604409 10 8 0 0.167741 -0.602840 -0.282023 11 8 0 2.357876 0.022036 -1.396793 12 15 0 -1.359084 -0.567458 0.033281 13 15 0 1.782156 0.007178 -0.001182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7296426 0.7357655 0.6572398 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.9610381982 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98138689 A.U. after 11 cycles Convg = 0.2546D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183145 -0.001097093 -0.001845443 2 1 -0.000091698 -0.000652291 0.000403071 3 1 -0.000266119 -0.000362353 0.000156780 4 1 0.000080323 -0.000073064 0.000043960 5 8 0.001794662 -0.000849154 0.002612939 6 8 0.000097378 0.000008931 0.000431674 7 8 -0.000426695 0.000624850 -0.000837699 8 8 -0.000726157 -0.000204307 -0.000395179 9 8 -0.000888096 0.000816983 0.000011736 10 8 -0.000204387 0.000491445 -0.001202275 11 8 -0.000318546 -0.000172968 0.000034352 12 15 -0.003524890 0.002051073 -0.000827488 13 15 0.004291079 -0.000582053 0.001413573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004291079 RMS 0.001238576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003639912 RMS 0.001191570 Search for a local minimum. Step number 22 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Trust test= 1.41D+00 RLast= 2.38D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00029 0.00775 0.01119 0.02078 0.08881 Eigenvalues --- 0.09795 0.11204 0.12816 0.14006 0.16197 Eigenvalues --- 0.16705 0.17512 0.19163 0.21009 0.22077 Eigenvalues --- 0.23812 0.23919 0.25212 0.27874 0.31293 Eigenvalues --- 0.33990 0.35154 0.35885 0.40588 0.45641 Eigenvalues --- 0.51883 0.68159 0.73384 0.73849 0.76935 Eigenvalues --- 0.78481 0.81202 1.704891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.31499705D-05. Quartic linear search produced a step of 0.94592. Iteration 1 RMS(Cart)= 0.03254406 RMS(Int)= 0.00063584 Iteration 2 RMS(Cart)= 0.00143931 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07931 -0.00074 -0.00014 -0.00093 -0.00106 2.07825 R2 2.04920 -0.00020 0.00004 -0.00032 -0.00028 2.04892 R3 2.06601 -0.00002 -0.00071 -0.00041 -0.00111 2.06489 R4 2.63380 -0.00240 0.00239 0.00079 0.00318 2.63699 R5 3.18434 -0.00364 0.00179 -0.00289 -0.00110 3.18324 R6 2.82059 0.00040 -0.00078 0.00028 -0.00050 2.82010 R7 2.85055 -0.00112 -0.00036 -0.00085 -0.00121 2.84934 R8 2.82230 0.00072 0.00007 0.00044 0.00051 2.82281 R9 2.85950 0.00083 0.00046 0.00051 0.00097 2.86047 R10 2.94692 0.00239 0.00120 0.00233 0.00353 2.95045 R11 3.30423 0.00280 -0.00057 0.00411 0.00354 3.30777 R12 2.85305 -0.00014 0.00027 -0.00036 -0.00009 2.85296 A1 1.90126 0.00043 0.00227 0.00268 0.00495 1.90620 A2 1.87464 0.00013 0.00054 0.00071 0.00124 1.87589 A3 1.88346 -0.00011 -0.00094 -0.00090 -0.00184 1.88162 A4 1.90720 -0.00005 -0.00088 -0.00099 -0.00187 1.90533 A5 1.95353 -0.00038 0.00014 0.00002 0.00016 1.95368 A6 1.94155 0.00001 -0.00102 -0.00138 -0.00241 1.93915 A7 2.03923 -0.00083 -0.00192 0.00041 -0.00152 2.03771 A8 2.61316 -0.00145 -0.00384 0.00127 -0.00257 2.61059 A9 1.83788 0.00085 -0.00036 0.00093 0.00057 1.83845 A10 1.80158 0.00044 -0.00080 -0.00018 -0.00099 1.80059 A11 1.80685 -0.00330 -0.00267 -0.00059 -0.00326 1.80359 A12 2.06008 -0.00005 0.00101 -0.00021 0.00080 2.06088 A13 1.99989 -0.00020 0.00296 -0.00052 0.00244 2.00234 A14 1.92434 0.00170 -0.00113 0.00057 -0.00057 1.92377 A15 2.00577 0.00089 0.00045 0.00030 0.00075 2.00652 A16 1.80978 0.00023 0.00414 0.00043 0.00458 1.81436 A17 2.00517 0.00026 0.00015 0.00046 0.00062 2.00578 A18 1.83043 -0.00186 -0.00039 -0.00090 -0.00129 1.82915 A19 1.99563 0.00053 -0.00056 -0.00010 -0.00067 1.99496 A20 1.77935 -0.00062 -0.00387 -0.00043 -0.00430 1.77505 D1 2.90638 -0.00001 -0.00056 -0.00081 -0.00137 2.90501 D2 0.81459 -0.00025 -0.00284 -0.00355 -0.00639 0.80820 D3 -1.32460 0.00008 -0.00106 -0.00128 -0.00234 -1.32694 D4 0.83527 -0.00004 0.01118 0.01395 0.02513 0.86039 D5 3.00630 0.00053 0.01176 0.01406 0.02582 3.03212 D6 -1.27009 0.00133 0.00923 0.01439 0.02363 -1.24647 D7 1.25276 -0.00046 0.07379 -0.00101 0.07278 1.32554 D8 -0.73892 0.00062 0.07446 -0.00152 0.07295 -0.66597 D9 -3.11320 -0.00089 0.07116 -0.00128 0.06988 -3.04331 D10 1.74118 -0.00012 -0.10621 -0.00413 -0.11033 1.63084 D11 -0.36885 -0.00040 -0.10843 -0.00427 -0.11270 -0.48155 D12 -2.45417 0.00001 -0.10601 -0.00363 -0.10964 -2.56382 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.075556 0.001800 NO RMS Displacement 0.032467 0.001200 NO Predicted change in Energy=-5.414794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307645 2.134843 -0.092231 2 1 0 -1.466284 2.952156 -0.810778 3 1 0 -0.251781 2.068139 0.145008 4 1 0 -1.864207 2.382637 0.814862 5 8 0 -1.787318 0.958991 -0.670607 6 8 0 -1.648400 -0.292406 1.522323 7 8 0 2.335484 -1.129567 1.025023 8 8 0 -2.134692 -1.509705 -0.677378 9 8 0 1.732368 1.293623 0.519301 10 8 0 0.171293 -0.618486 -0.265491 11 8 0 2.425156 -0.262529 -1.364842 12 15 0 -1.347010 -0.486578 0.073698 13 15 0 1.828629 -0.130606 0.015740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099762 0.000000 3 H 1.084242 1.780458 0.000000 4 H 1.092694 1.767880 1.774128 0.000000 5 O 1.395433 2.023714 2.062356 2.058955 0.000000 6 O 2.935036 4.000464 3.069156 2.775415 2.528682 7 O 5.017671 5.872314 4.206387 5.478791 4.922878 8 O 3.782741 4.513620 4.125850 4.177352 2.493025 9 O 3.212990 3.840732 2.162595 3.769438 3.730422 10 O 3.130191 3.965915 2.750537 3.783802 2.547295 11 O 4.615272 5.077844 3.857156 5.490597 4.440610 12 P 2.626962 3.552663 2.780502 3.008190 1.684497 13 P 3.870418 4.587266 3.029736 4.537844 3.838407 6 7 8 9 10 6 O 0.000000 7 O 4.101156 0.000000 8 O 2.560660 4.798452 0.000000 9 O 3.866670 2.547814 4.923905 0.000000 10 O 2.571749 2.571060 2.506290 2.590176 0.000000 11 O 4.993043 2.543865 4.777057 2.539992 2.532820 12 P 1.492332 3.857359 1.493769 3.584724 1.561311 13 P 3.792849 1.507805 4.253262 1.513694 1.750394 11 12 13 11 O 0.000000 12 P 4.043369 0.000000 13 P 1.509720 3.196053 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498633 2.056566 -0.021449 2 1 0 -1.712343 2.891346 -0.704784 3 1 0 -0.440725 2.051613 0.216012 4 1 0 -2.070944 2.226750 0.893689 5 8 0 -1.897108 0.876797 -0.651207 6 8 0 -1.673852 -0.455385 1.486474 7 8 0 2.357844 -0.997802 0.966198 8 8 0 -2.075781 -1.607216 -0.764908 9 8 0 1.591428 1.398312 0.562956 10 8 0 0.164169 -0.579925 -0.307978 11 8 0 2.388830 -0.024737 -1.384001 12 15 0 -1.359659 -0.566176 0.031805 13 15 0 1.784430 0.006880 -0.000905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7292079 0.7345764 0.6561678 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.6274618707 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98146038 A.U. after 11 cycles Convg = 0.2742D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771379 -0.002590353 -0.002050357 2 1 0.000214004 -0.000301719 0.000376150 3 1 -0.000001442 -0.000198335 -0.000089142 4 1 -0.000095017 0.000200554 0.000267977 5 8 0.002455892 0.000225986 0.002668399 6 8 0.000245204 0.000148630 0.000398110 7 8 -0.000320748 0.000480502 -0.000669900 8 8 -0.000654728 0.000015489 -0.000141372 9 8 -0.000921550 0.000483818 -0.000015880 10 8 -0.000962555 0.000934922 -0.000723017 11 8 -0.000174557 -0.000151732 -0.000028964 12 15 -0.002572011 0.001047446 -0.001192058 13 15 0.003558888 -0.000295207 0.001200054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558888 RMS 0.001170340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003655387 RMS 0.001182502 Search for a local minimum. Step number 23 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Trust test= 1.36D+00 RLast= 2.33D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00036 0.00747 0.01062 0.01920 0.09149 Eigenvalues --- 0.09827 0.11204 0.12829 0.14115 0.16195 Eigenvalues --- 0.16681 0.17537 0.19157 0.21008 0.22096 Eigenvalues --- 0.23707 0.24036 0.25245 0.27549 0.31566 Eigenvalues --- 0.33825 0.35048 0.36225 0.40375 0.43512 Eigenvalues --- 0.51357 0.65840 0.69686 0.73541 0.74798 Eigenvalues --- 0.78479 0.79912 1.518801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.77570052D-05. Quartic linear search produced a step of 0.94361. Iteration 1 RMS(Cart)= 0.03061779 RMS(Int)= 0.00050803 Iteration 2 RMS(Cart)= 0.00115702 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07825 -0.00050 -0.00100 -0.00018 -0.00118 2.07707 R2 2.04892 -0.00001 -0.00027 0.00004 -0.00023 2.04870 R3 2.06489 0.00032 -0.00105 0.00086 -0.00019 2.06470 R4 2.63699 -0.00328 0.00300 -0.00287 0.00013 2.63712 R5 3.18324 -0.00328 -0.00104 -0.00300 -0.00404 3.17920 R6 2.82010 0.00036 -0.00047 0.00025 -0.00021 2.81988 R7 2.84934 -0.00087 -0.00114 -0.00053 -0.00167 2.84767 R8 2.82281 0.00041 0.00048 0.00010 0.00058 2.82339 R9 2.86047 0.00051 0.00092 0.00008 0.00100 2.86147 R10 2.95045 0.00108 0.00333 0.00066 0.00399 2.95444 R11 3.30777 0.00225 0.00334 0.00330 0.00664 3.31440 R12 2.85296 -0.00003 -0.00009 -0.00013 -0.00022 2.85274 A1 1.90620 -0.00004 0.00467 -0.00112 0.00355 1.90975 A2 1.87589 -0.00006 0.00117 -0.00112 0.00005 1.87594 A3 1.88162 0.00023 -0.00174 0.00071 -0.00103 1.88059 A4 1.90533 0.00003 -0.00177 -0.00023 -0.00200 1.90333 A5 1.95368 -0.00045 0.00015 0.00063 0.00077 1.95446 A6 1.93915 0.00029 -0.00227 0.00103 -0.00125 1.93790 A7 2.03771 -0.00101 -0.00143 0.00122 -0.00021 2.03750 A8 2.61059 -0.00166 -0.00242 0.00323 0.00081 2.61140 A9 1.83845 0.00078 0.00053 0.00090 0.00143 1.83988 A10 1.80059 0.00060 -0.00093 0.00040 -0.00054 1.80006 A11 1.80359 -0.00366 -0.00308 -0.00218 -0.00526 1.79833 A12 2.06088 0.00000 0.00076 -0.00030 0.00046 2.06134 A13 2.00234 -0.00033 0.00231 -0.00120 0.00111 2.00345 A14 1.92377 0.00198 -0.00054 0.00213 0.00159 1.92536 A15 2.00652 0.00077 0.00071 0.00045 0.00116 2.00768 A16 1.81436 0.00020 0.00432 -0.00006 0.00426 1.81862 A17 2.00578 0.00023 0.00058 0.00011 0.00069 2.00648 A18 1.82915 -0.00206 -0.00121 -0.00163 -0.00285 1.82630 A19 1.99496 0.00060 -0.00063 0.00070 0.00005 1.99501 A20 1.77505 -0.00029 -0.00406 0.00002 -0.00403 1.77102 D1 2.90501 -0.00021 -0.00130 -0.00477 -0.00607 2.89894 D2 0.80820 -0.00004 -0.00603 -0.00423 -0.01025 0.79795 D3 -1.32694 0.00003 -0.00220 -0.00512 -0.00733 -1.33427 D4 0.86039 -0.00027 0.02371 0.00681 0.03052 0.89091 D5 3.03212 0.00039 0.02437 0.00709 0.03145 3.06357 D6 -1.24647 0.00143 0.02229 0.00876 0.03106 -1.21541 D7 1.32554 -0.00060 0.06867 -0.00558 0.06309 1.38863 D8 -0.66597 0.00085 0.06884 -0.00477 0.06407 -0.60190 D9 -3.04331 -0.00091 0.06594 -0.00535 0.06059 -2.98273 D10 1.63084 -0.00016 -0.10411 0.00240 -0.10171 1.52913 D11 -0.48155 -0.00019 -0.10634 0.00265 -0.10368 -0.58522 D12 -2.56382 0.00006 -0.10346 0.00251 -0.10097 -2.66479 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.065806 0.001800 NO RMS Displacement 0.030395 0.001200 NO Predicted change in Energy=-5.633938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307212 2.132770 -0.086729 2 1 0 -1.482438 2.951924 -0.798334 3 1 0 -0.246213 2.058428 0.123213 4 1 0 -1.836891 2.380739 0.836152 5 8 0 -1.810784 0.961421 -0.653992 6 8 0 -1.640877 -0.316951 1.520574 7 8 0 2.303854 -1.108348 1.056739 8 8 0 -2.133822 -1.508236 -0.692449 9 8 0 1.744130 1.311462 0.485909 10 8 0 0.167894 -0.592271 -0.290472 11 8 0 2.448063 -0.297352 -1.349776 12 15 0 -1.350534 -0.487344 0.066826 13 15 0 1.830424 -0.125729 0.016964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099136 0.000000 3 H 1.084123 1.782088 0.000000 4 H 1.092592 1.767324 1.772688 0.000000 5 O 1.395504 2.022561 2.062852 2.058076 0.000000 6 O 2.948879 4.010983 3.088710 2.790051 2.528209 7 O 4.985194 5.853470 4.171664 5.419239 4.913328 8 O 3.782473 4.508719 4.116973 4.189142 2.490991 9 O 3.211409 3.840721 2.156611 3.753629 3.749576 10 O 3.105366 3.942441 2.714558 3.758621 2.541903 11 O 4.647889 5.129398 3.870209 5.505568 4.495153 12 P 2.624967 3.548868 2.775547 3.009037 1.682358 13 P 3.867341 4.594749 3.015668 4.516929 3.858818 6 7 8 9 10 6 O 0.000000 7 O 4.049981 0.000000 8 O 2.561176 4.786704 0.000000 9 O 3.896220 2.548454 4.937382 0.000000 10 O 2.574362 2.577525 2.509676 2.590654 0.000000 11 O 4.995870 2.543584 4.784557 2.540383 2.531457 12 P 1.492218 3.836681 1.494075 3.603925 1.563424 13 P 3.787788 1.506920 4.257915 1.514224 1.753906 11 12 13 11 O 0.000000 12 P 4.058595 0.000000 13 P 1.509605 3.201835 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489326 2.058349 -0.020747 2 1 0 -1.717631 2.891710 -0.700075 3 1 0 -0.425542 2.044339 0.187791 4 1 0 -2.032995 2.235423 0.910288 5 8 0 -1.916946 0.880075 -0.634134 6 8 0 -1.662973 -0.468733 1.489084 7 8 0 2.324096 -0.985710 1.000858 8 8 0 -2.080276 -1.601864 -0.769565 9 8 0 1.609127 1.413493 0.524139 10 8 0 0.158045 -0.555987 -0.328501 11 8 0 2.413470 -0.073653 -1.371902 12 15 0 -1.363646 -0.563112 0.030245 13 15 0 1.787365 0.004277 -0.000469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7295594 0.7331622 0.6550683 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.3176697242 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98153583 A.U. after 11 cycles Convg = 0.3098D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347302 -0.003008470 -0.001640223 2 1 0.000433552 0.000080428 0.000237652 3 1 0.000203040 -0.000043831 -0.000279788 4 1 -0.000195060 0.000335439 0.000381388 5 8 0.002275615 0.000980368 0.002017807 6 8 0.000263934 0.000246205 0.000324728 7 8 -0.000160857 0.000296797 -0.000355286 8 8 -0.000430792 0.000182124 0.000121610 9 8 -0.000712380 0.000044194 -0.000039414 10 8 -0.001597043 0.000972004 -0.000153299 11 8 0.000003915 -0.000023750 0.000010231 12 15 -0.000890696 -0.000022693 -0.001283346 13 15 0.002154074 -0.000038815 0.000657940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008470 RMS 0.000969948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003068640 RMS 0.000955732 Search for a local minimum. Step number 24 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 1.34D+00 RLast= 2.15D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00043 0.00785 0.00990 0.01799 0.09429 Eigenvalues --- 0.09861 0.11216 0.12773 0.14403 0.16210 Eigenvalues --- 0.16685 0.17572 0.19135 0.21024 0.22090 Eigenvalues --- 0.23427 0.24172 0.25325 0.27185 0.31671 Eigenvalues --- 0.33471 0.34865 0.36648 0.38696 0.41315 Eigenvalues --- 0.51040 0.60666 0.69068 0.73521 0.74624 Eigenvalues --- 0.78480 0.79721 1.302621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67868815D-05. Quartic linear search produced a step of 0.72825. Iteration 1 RMS(Cart)= 0.01518437 RMS(Int)= 0.00021607 Iteration 2 RMS(Cart)= 0.00048853 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07707 -0.00016 -0.00086 0.00018 -0.00068 2.07638 R2 2.04870 0.00015 -0.00016 0.00002 -0.00015 2.04855 R3 2.06470 0.00049 -0.00014 0.00084 0.00070 2.06540 R4 2.63712 -0.00307 0.00010 -0.00299 -0.00290 2.63423 R5 3.17920 -0.00211 -0.00294 -0.00186 -0.00480 3.17439 R6 2.81988 0.00029 -0.00016 0.00034 0.00018 2.82007 R7 2.84767 -0.00049 -0.00122 -0.00034 -0.00156 2.84610 R8 2.82339 0.00004 0.00042 0.00009 0.00051 2.82390 R9 2.86147 0.00007 0.00073 -0.00045 0.00028 2.86175 R10 2.95444 -0.00041 0.00291 -0.00016 0.00275 2.95719 R11 3.31440 0.00134 0.00483 0.00400 0.00883 3.32323 R12 2.85274 0.00000 -0.00016 -0.00023 -0.00039 2.85235 A1 1.90975 -0.00042 0.00258 -0.00193 0.00065 1.91040 A2 1.87594 -0.00016 0.00004 -0.00082 -0.00079 1.87515 A3 1.88059 0.00051 -0.00075 0.00150 0.00075 1.88134 A4 1.90333 0.00011 -0.00145 -0.00010 -0.00155 1.90178 A5 1.95446 -0.00044 0.00056 0.00031 0.00087 1.95532 A6 1.93790 0.00040 -0.00091 0.00096 0.00005 1.93795 A7 2.03750 -0.00095 -0.00016 0.00111 0.00095 2.03845 A8 2.61140 -0.00161 0.00059 -0.00385 -0.00326 2.60814 A9 1.83988 0.00051 0.00104 0.00052 0.00156 1.84144 A10 1.80006 0.00058 -0.00039 0.00028 -0.00011 1.79995 A11 1.79833 -0.00302 -0.00383 -0.00076 -0.00459 1.79374 A12 2.06134 0.00002 0.00033 -0.00053 -0.00020 2.06114 A13 2.00345 -0.00034 0.00081 -0.00062 0.00018 2.00363 A14 1.92536 0.00173 0.00116 0.00112 0.00228 1.92763 A15 2.00768 0.00043 0.00084 0.00030 0.00114 2.00882 A16 1.81862 0.00018 0.00310 -0.00092 0.00218 1.82080 A17 2.00648 0.00016 0.00050 0.00027 0.00078 2.00725 A18 1.82630 -0.00172 -0.00207 -0.00110 -0.00318 1.82312 A19 1.99501 0.00041 0.00004 0.00030 0.00033 1.99534 A20 1.77102 0.00021 -0.00294 0.00089 -0.00206 1.76896 D1 2.89894 -0.00033 -0.00442 -0.00719 -0.01161 2.88733 D2 0.79795 0.00012 -0.00747 -0.00597 -0.01344 0.78451 D3 -1.33427 0.00000 -0.00534 -0.00675 -0.01209 -1.34635 D4 0.89091 -0.00036 0.02222 -0.00162 0.02060 0.91151 D5 3.06357 0.00019 0.02290 -0.00184 0.02106 3.08462 D6 -1.21541 0.00118 0.02262 -0.00079 0.02183 -1.19358 D7 1.38863 -0.00055 0.04595 -0.00548 0.04046 1.42909 D8 -0.60190 0.00084 0.04666 -0.00535 0.04131 -0.56058 D9 -2.98273 -0.00067 0.04412 -0.00510 0.03901 -2.94372 D10 1.52913 -0.00017 -0.07407 0.01918 -0.05489 1.47424 D11 -0.58522 0.00004 -0.07550 0.01976 -0.05573 -0.64096 D12 -2.66479 0.00016 -0.07353 0.01948 -0.05406 -2.71884 Item Value Threshold Converged? Maximum Force 0.003069 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.033858 0.001800 NO RMS Displacement 0.015033 0.001200 NO Predicted change in Energy=-3.525666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304905 2.129023 -0.086639 2 1 0 -1.483984 2.947297 -0.797739 3 1 0 -0.241890 2.047178 0.109460 4 1 0 -1.818974 2.384870 0.843333 5 8 0 -1.825764 0.961032 -0.641310 6 8 0 -1.634114 -0.331889 1.522210 7 8 0 2.287319 -1.101004 1.067000 8 8 0 -2.137572 -1.507760 -0.696865 9 8 0 1.746186 1.319421 0.479509 10 8 0 0.163593 -0.576262 -0.306290 11 8 0 2.459065 -0.302344 -1.341575 12 15 0 -1.354110 -0.488372 0.064776 13 15 0 1.830744 -0.120678 0.018755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098774 0.000000 3 H 1.084045 1.782139 0.000000 4 H 1.092965 1.766821 1.771948 0.000000 5 O 1.393972 2.021517 2.062044 2.057067 0.000000 6 O 2.958524 4.019672 3.097436 2.806391 2.527686 7 O 4.966692 5.838554 4.150281 5.391010 4.907929 8 O 3.780464 4.503875 4.108693 4.198367 2.489025 9 O 3.207044 3.836058 2.149189 3.738705 3.760785 10 O 3.085985 3.920650 2.686951 3.744397 2.536347 11 O 4.653373 5.138439 3.862760 5.504231 4.521753 12 P 2.622233 3.544660 2.769123 3.012934 1.679817 13 P 3.860643 4.589832 3.000607 4.503126 3.869863 6 7 8 9 10 6 O 0.000000 7 O 4.021989 0.000000 8 O 2.561336 4.780830 0.000000 9 O 3.903905 2.548809 4.945744 0.000000 10 O 2.575827 2.582923 2.513086 2.591465 0.000000 11 O 4.995623 2.543342 4.795597 2.540603 2.532989 12 P 1.492315 3.826197 1.494344 3.612749 1.564877 13 P 3.782887 1.506093 4.264229 1.514375 1.758580 11 12 13 11 O 0.000000 12 P 4.068505 0.000000 13 P 1.509399 3.206340 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476918 2.059414 -0.019562 2 1 0 -1.706258 2.892739 -0.697999 3 1 0 -0.410603 2.034389 0.174086 4 1 0 -2.004117 2.246828 0.919325 5 8 0 -1.926988 0.884811 -0.620313 6 8 0 -1.654180 -0.478405 1.490709 7 8 0 2.305912 -0.990240 1.008953 8 8 0 -2.088926 -1.594216 -0.773447 9 8 0 1.618424 1.414268 0.516888 10 8 0 0.152249 -0.541274 -0.344433 11 8 0 2.425369 -0.088343 -1.366105 12 15 0 -1.367428 -0.560091 0.028483 13 15 0 1.789269 0.001207 -0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7308865 0.7324965 0.6546554 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.2298562002 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98158253 A.U. after 10 cycles Convg = 0.7960D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001218156 -0.002276172 -0.000815256 2 1 0.000424782 0.000289451 0.000059275 3 1 0.000292656 0.000065480 -0.000286435 4 1 -0.000188299 0.000346192 0.000334331 5 8 0.001361215 0.001125441 0.000919742 6 8 0.000188973 0.000264602 0.000109078 7 8 0.000017117 0.000047948 -0.000081170 8 8 -0.000161025 0.000249728 0.000203937 9 8 -0.000346592 -0.000217104 -0.000066876 10 8 -0.001412468 0.000802812 0.000240464 11 8 0.000081450 -0.000009350 -0.000003099 12 15 0.000461699 -0.000901976 -0.000826620 13 15 0.000498649 0.000212950 0.000212628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276172 RMS 0.000663780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001864139 RMS 0.000587326 Search for a local minimum. Step number 25 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 Trust test= 1.32D+00 RLast= 1.26D-01 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00041 0.00802 0.00929 0.01917 0.09606 Eigenvalues --- 0.10245 0.11217 0.12682 0.15436 0.16218 Eigenvalues --- 0.16656 0.17580 0.19093 0.21050 0.21941 Eigenvalues --- 0.23225 0.24367 0.25375 0.26738 0.30477 Eigenvalues --- 0.33367 0.34613 0.36189 0.37247 0.41094 Eigenvalues --- 0.51279 0.58613 0.69128 0.73515 0.74563 Eigenvalues --- 0.78514 0.79637 1.079111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69784428D-05. Quartic linear search produced a step of 0.54109. Iteration 1 RMS(Cart)= 0.00975847 RMS(Int)= 0.00007303 Iteration 2 RMS(Cart)= 0.00022080 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07638 0.00011 -0.00037 0.00092 0.00055 2.07693 R2 2.04855 0.00023 -0.00008 0.00042 0.00034 2.04889 R3 2.06540 0.00045 0.00038 0.00106 0.00144 2.06685 R4 2.63423 -0.00186 -0.00157 -0.00287 -0.00444 2.62979 R5 3.17439 -0.00067 -0.00260 0.00121 -0.00139 3.17300 R6 2.82007 0.00010 0.00010 -0.00014 -0.00004 2.82003 R7 2.84610 -0.00008 -0.00085 0.00021 -0.00064 2.84547 R8 2.82390 -0.00019 0.00027 -0.00037 -0.00010 2.82380 R9 2.86175 -0.00021 0.00015 -0.00049 -0.00034 2.86142 R10 2.95719 -0.00125 0.00149 -0.00217 -0.00068 2.95651 R11 3.32323 0.00026 0.00478 -0.00066 0.00412 3.32735 R12 2.85235 0.00004 -0.00021 0.00019 -0.00002 2.85233 A1 1.91040 -0.00051 0.00035 -0.00354 -0.00319 1.90721 A2 1.87515 -0.00019 -0.00043 -0.00148 -0.00191 1.87324 A3 1.88134 0.00049 0.00041 0.00179 0.00219 1.88353 A4 1.90178 0.00010 -0.00084 0.00056 -0.00028 1.90150 A5 1.95532 -0.00028 0.00047 0.00031 0.00078 1.95610 A6 1.93795 0.00039 0.00003 0.00219 0.00222 1.94017 A7 2.03845 -0.00064 0.00051 0.00002 0.00053 2.03898 A8 2.60814 -0.00094 -0.00177 0.00210 0.00033 2.60847 A9 1.84144 0.00016 0.00084 -0.00035 0.00050 1.84194 A10 1.79995 0.00040 -0.00006 0.00027 0.00022 1.80016 A11 1.79374 -0.00186 -0.00248 -0.00249 -0.00498 1.78876 A12 2.06114 0.00006 -0.00011 0.00034 0.00023 2.06137 A13 2.00363 -0.00018 0.00010 -0.00006 0.00004 2.00367 A14 1.92763 0.00107 0.00123 0.00165 0.00288 1.93051 A15 2.00882 0.00017 0.00062 0.00030 0.00092 2.00974 A16 1.82080 0.00017 0.00118 0.00076 0.00194 1.82274 A17 2.00725 -0.00001 0.00042 -0.00052 -0.00010 2.00716 A18 1.82312 -0.00089 -0.00172 -0.00059 -0.00231 1.82081 A19 1.99534 0.00019 0.00018 0.00042 0.00059 1.99593 A20 1.76896 0.00026 -0.00111 -0.00047 -0.00158 1.76738 D1 2.88733 -0.00032 -0.00628 -0.00694 -0.01322 2.87411 D2 0.78451 0.00016 -0.00727 -0.00392 -0.01119 0.77332 D3 -1.34635 -0.00004 -0.00654 -0.00643 -0.01297 -1.35932 D4 0.91151 -0.00031 0.01115 -0.00296 0.00819 0.91970 D5 3.08462 0.00004 0.01139 -0.00260 0.00880 3.09342 D6 -1.19358 0.00067 0.01181 -0.00161 0.01020 -1.18338 D7 1.42909 -0.00037 0.02189 0.00916 0.03106 1.46016 D8 -0.56058 0.00065 0.02235 0.01111 0.03347 -0.52712 D9 -2.94372 -0.00040 0.02111 0.00890 0.03000 -2.91372 D10 1.47424 -0.00006 -0.02970 -0.01341 -0.04311 1.43113 D11 -0.64096 0.00008 -0.03016 -0.01383 -0.04398 -0.68494 D12 -2.71884 0.00010 -0.02925 -0.01388 -0.04314 -2.76198 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.025195 0.001800 NO RMS Displacement 0.009723 0.001200 NO Predicted change in Energy=-1.462985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306600 2.126210 -0.084604 2 1 0 -1.480640 2.944862 -0.796970 3 1 0 -0.243323 2.040634 0.109477 4 1 0 -1.817355 2.389951 0.845885 5 8 0 -1.833393 0.961247 -0.634118 6 8 0 -1.627930 -0.340666 1.522558 7 8 0 2.275871 -1.095882 1.074284 8 8 0 -2.137923 -1.507777 -0.699781 9 8 0 1.752123 1.324631 0.470272 10 8 0 0.161397 -0.562929 -0.316542 11 8 0 2.466102 -0.312100 -1.337394 12 15 0 -1.354582 -0.489269 0.063058 13 15 0 1.831849 -0.118400 0.018501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099066 0.000000 3 H 1.084227 1.780513 0.000000 4 H 1.093728 1.766430 1.772539 0.000000 5 O 1.391623 2.021307 2.060663 2.057149 0.000000 6 O 2.961706 4.024500 3.095888 2.819581 2.527538 7 O 4.955704 5.825854 4.137019 5.381235 4.902700 8 O 3.778280 4.501939 4.103124 4.205250 2.488600 9 O 3.210329 3.831686 2.150498 3.743951 3.769305 10 O 3.072504 3.902781 2.669051 3.739813 2.530446 11 O 4.663488 5.145545 3.869080 5.515051 4.538906 12 P 2.620084 3.542428 2.763596 3.019419 1.679081 13 P 3.859892 4.584883 2.996005 4.504784 3.876280 6 7 8 9 10 6 O 0.000000 7 O 4.001370 0.000000 8 O 2.561452 4.774782 0.000000 9 O 3.912196 2.549122 4.952173 0.000000 10 O 2.575535 2.586394 2.515250 2.590824 0.000000 11 O 4.994120 2.542969 4.799296 2.540927 2.533124 12 P 1.492295 3.817164 1.494291 3.620452 1.564517 13 P 3.779108 1.505757 4.266777 1.514196 1.760758 11 12 13 11 O 0.000000 12 P 4.073116 0.000000 13 P 1.509387 3.208250 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475111 2.058197 -0.018976 2 1 0 -1.698180 2.892015 -0.699367 3 1 0 -0.408356 2.028091 0.172536 4 1 0 -1.999182 2.255258 0.920576 5 8 0 -1.933057 0.886240 -0.613465 6 8 0 -1.648009 -0.483485 1.491541 7 8 0 2.292890 -0.989180 1.017683 8 8 0 -2.091490 -1.592079 -0.774596 9 8 0 1.626378 1.417700 0.507083 10 8 0 0.148638 -0.528685 -0.353288 11 8 0 2.433045 -0.103113 -1.361800 12 15 0 -1.368492 -0.559302 0.027620 13 15 0 1.790440 0.000387 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7317628 0.7321485 0.6544489 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.2433458781 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98159991 A.U. after 10 cycles Convg = 0.2927D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398282 -0.000709439 -0.000154983 2 1 0.000249072 0.000141159 0.000011555 3 1 0.000175242 0.000034060 -0.000157036 4 1 -0.000095249 0.000107776 0.000126074 5 8 0.000146704 0.000545139 0.000129642 6 8 0.000025575 0.000177000 0.000038459 7 8 0.000000227 0.000023217 0.000044452 8 8 -0.000036180 0.000172824 0.000163426 9 8 -0.000158009 -0.000162102 0.000004350 10 8 -0.000757075 0.000255208 0.000299709 11 8 0.000105081 0.000105851 0.000064572 12 15 0.000843075 -0.000729391 -0.000378093 13 15 -0.000100182 0.000038699 -0.000192128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843075 RMS 0.000300875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000947618 RMS 0.000301718 Search for a local minimum. Step number 26 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 Trust test= 1.19D+00 RLast= 9.73D-02 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00058 0.00753 0.00880 0.01809 0.09414 Eigenvalues --- 0.10046 0.11211 0.12560 0.15125 0.16185 Eigenvalues --- 0.16742 0.17557 0.19170 0.21014 0.21861 Eigenvalues --- 0.22759 0.24375 0.25277 0.27547 0.28480 Eigenvalues --- 0.33346 0.34506 0.35845 0.37680 0.42383 Eigenvalues --- 0.51110 0.58077 0.69058 0.73518 0.74473 Eigenvalues --- 0.78520 0.79318 0.876071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40877218D-05. Quartic linear search produced a step of 0.19876. Iteration 1 RMS(Cart)= 0.01777841 RMS(Int)= 0.00015487 Iteration 2 RMS(Cart)= 0.00018314 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07693 0.00006 0.00011 -0.00033 -0.00022 2.07671 R2 2.04889 0.00014 0.00007 -0.00004 0.00003 2.04892 R3 2.06685 0.00018 0.00029 0.00021 0.00049 2.06734 R4 2.62979 -0.00045 -0.00088 0.00001 -0.00087 2.62891 R5 3.17300 0.00010 -0.00028 -0.00159 -0.00187 3.17114 R6 2.82003 0.00005 -0.00001 0.00044 0.00043 2.82046 R7 2.84547 0.00002 -0.00013 -0.00028 -0.00040 2.84506 R8 2.82380 -0.00018 -0.00002 0.00019 0.00017 2.82397 R9 2.86142 -0.00014 -0.00007 -0.00022 -0.00029 2.86113 R10 2.95651 -0.00095 -0.00014 0.00025 0.00012 2.95663 R11 3.32735 -0.00016 0.00082 0.00293 0.00375 3.33110 R12 2.85233 -0.00003 0.00000 -0.00038 -0.00039 2.85194 A1 1.90721 -0.00028 -0.00063 -0.00034 -0.00097 1.90624 A2 1.87324 -0.00004 -0.00038 0.00024 -0.00014 1.87310 A3 1.88353 0.00026 0.00044 0.00023 0.00066 1.88419 A4 1.90150 0.00008 -0.00006 -0.00003 -0.00009 1.90141 A5 1.95610 -0.00014 0.00015 0.00031 0.00046 1.95657 A6 1.94017 0.00011 0.00044 -0.00041 0.00003 1.94020 A7 2.03898 -0.00053 0.00011 0.00050 0.00060 2.03958 A8 2.60847 -0.00077 0.00007 -0.00377 -0.00370 2.60476 A9 1.84194 -0.00007 0.00010 0.00009 0.00019 1.84212 A10 1.80016 0.00018 0.00004 0.00026 0.00030 1.80046 A11 1.78876 -0.00075 -0.00099 0.00113 0.00014 1.78890 A12 2.06137 0.00001 0.00005 -0.00077 -0.00073 2.06065 A13 2.00367 -0.00005 0.00001 -0.00080 -0.00080 2.00287 A14 1.93051 0.00052 0.00057 0.00052 0.00109 1.93160 A15 2.00974 -0.00003 0.00018 0.00010 0.00028 2.01002 A16 1.82274 0.00003 0.00039 -0.00217 -0.00179 1.82095 A17 2.00716 0.00003 -0.00002 0.00047 0.00045 2.00761 A18 1.82081 -0.00047 -0.00046 -0.00051 -0.00097 1.81984 A19 1.99593 0.00001 0.00012 0.00010 0.00022 1.99615 A20 1.76738 0.00043 -0.00031 0.00184 0.00152 1.76891 D1 2.87411 -0.00018 -0.00263 -0.00596 -0.00859 2.86552 D2 0.77332 0.00007 -0.00222 -0.00588 -0.00810 0.76522 D3 -1.35932 -0.00001 -0.00258 -0.00577 -0.00834 -1.36766 D4 0.91970 -0.00006 0.00163 0.00066 0.00229 0.92199 D5 3.09342 0.00001 0.00175 -0.00005 0.00170 3.09512 D6 -1.18338 0.00037 0.00203 0.00101 0.00304 -1.18034 D7 1.46016 -0.00019 0.00617 -0.02370 -0.01753 1.44263 D8 -0.52712 0.00036 0.00665 -0.02413 -0.01748 -0.54459 D9 -2.91372 -0.00015 0.00596 -0.02268 -0.01672 -2.93044 D10 1.43113 -0.00007 -0.00857 0.04555 0.03698 1.46811 D11 -0.68494 0.00016 -0.00874 0.04666 0.03792 -0.64702 D12 -2.76198 0.00015 -0.00857 0.04600 0.03743 -2.72455 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.063217 0.001800 NO RMS Displacement 0.017788 0.001200 NO Predicted change in Energy=-7.574624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299338 2.122650 -0.090197 2 1 0 -1.463489 2.937659 -0.808878 3 1 0 -0.237569 2.031368 0.109543 4 1 0 -1.812669 2.396927 0.836127 5 8 0 -1.831781 0.957939 -0.633597 6 8 0 -1.630482 -0.337635 1.526748 7 8 0 2.286668 -1.104289 1.056922 8 8 0 -2.145462 -1.509690 -0.691504 9 8 0 1.735165 1.320292 0.495816 10 8 0 0.157974 -0.570817 -0.311269 11 8 0 2.456605 -0.278647 -1.342285 12 15 0 -1.358011 -0.491261 0.067371 13 15 0 1.827984 -0.113985 0.019828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098949 0.000000 3 H 1.084243 1.779815 0.000000 4 H 1.093989 1.766454 1.772710 0.000000 5 O 1.391161 2.021300 2.060587 2.056973 0.000000 6 O 2.962628 4.026237 3.092063 2.826301 2.527079 7 O 4.958675 5.820845 4.135413 5.395538 4.906350 8 O 3.777749 4.500864 4.101320 4.207857 2.488160 9 O 3.193024 3.814379 2.132256 3.723182 3.758986 10 O 3.070406 3.896943 2.665502 3.742654 2.529845 11 O 4.630449 5.098655 3.834390 5.489160 4.519031 12 P 2.619313 3.540682 2.760584 3.023132 1.678093 13 P 3.846399 4.564327 2.979445 4.497263 3.869091 6 7 8 9 10 6 O 0.000000 7 O 4.019025 0.000000 8 O 2.561164 4.781749 0.000000 9 O 3.890903 2.549037 4.947504 0.000000 10 O 2.575123 2.586093 2.516322 2.591372 0.000000 11 O 4.993908 2.542982 4.808119 2.540806 2.536151 12 P 1.492523 3.826056 1.494378 3.610129 1.564579 13 P 3.779129 1.505543 4.271096 1.514044 1.762740 11 12 13 11 O 0.000000 12 P 4.072301 0.000000 13 P 1.509182 3.208607 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457184 2.060148 -0.018064 2 1 0 -1.666868 2.895013 -0.701235 3 1 0 -0.391789 2.019176 0.179005 4 1 0 -1.983943 2.265515 0.918505 5 8 0 -1.924989 0.892258 -0.611798 6 8 0 -1.650176 -0.481982 1.491073 7 8 0 2.302880 -1.010042 0.994017 8 8 0 -2.101852 -1.584154 -0.776253 9 8 0 1.617628 1.402251 0.537004 10 8 0 0.146554 -0.536646 -0.352844 11 8 0 2.424466 -0.073783 -1.367210 12 15 0 -1.371123 -0.557366 0.026808 13 15 0 1.789097 -0.002888 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7330234 0.7330741 0.6552916 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.5042870004 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -1244.98160196 A.U. after 10 cycles Convg = 0.6824D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216009 -0.000242208 0.000102749 2 1 0.000074338 0.000193034 -0.000087657 3 1 0.000057320 0.000065845 -0.000053743 4 1 -0.000097278 0.000097839 0.000065804 5 8 -0.000211872 0.000401754 -0.000296865 6 8 0.000032939 0.000008156 -0.000071671 7 8 0.000157144 -0.000123153 0.000098037 8 8 0.000167459 0.000079216 0.000049691 9 8 0.000298648 -0.000215719 -0.000036668 10 8 -0.000166319 0.000132460 0.000141719 11 8 0.000052102 -0.000018998 -0.000026014 12 15 0.000751308 -0.000522259 0.000153500 13 15 -0.000899783 0.000144033 -0.000038881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899783 RMS 0.000252473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000700492 RMS 0.000271589 Search for a local minimum. Step number 27 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 Trust test= 2.71D-01 RLast= 7.33D-02 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00050 0.00650 0.00948 0.02002 0.08857 Eigenvalues --- 0.09936 0.11202 0.12601 0.14942 0.16264 Eigenvalues --- 0.16769 0.17626 0.19118 0.21034 0.21863 Eigenvalues --- 0.23319 0.24446 0.25261 0.27575 0.31458 Eigenvalues --- 0.34278 0.34728 0.35531 0.39128 0.42267 Eigenvalues --- 0.51731 0.62857 0.69753 0.73459 0.74599 Eigenvalues --- 0.78453 0.79996 0.844331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.47815842D-06. Quartic linear search produced a step of -0.42179. Iteration 1 RMS(Cart)= 0.00806348 RMS(Int)= 0.00005858 Iteration 2 RMS(Cart)= 0.00012712 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07671 0.00019 0.00009 0.00049 0.00059 2.07730 R2 2.04892 0.00004 -0.00001 0.00018 0.00017 2.04909 R3 2.06734 0.00013 -0.00021 0.00080 0.00059 2.06793 R4 2.62891 0.00004 0.00037 -0.00225 -0.00188 2.62703 R5 3.17114 0.00067 0.00079 0.00078 0.00157 3.17270 R6 2.82046 -0.00008 -0.00018 -0.00010 -0.00028 2.82018 R7 2.84506 0.00020 0.00017 -0.00003 0.00014 2.84521 R8 2.82397 -0.00017 -0.00007 -0.00016 -0.00023 2.82374 R9 2.86113 -0.00023 0.00012 -0.00048 -0.00036 2.86077 R10 2.95663 -0.00057 -0.00005 -0.00102 -0.00107 2.95556 R11 3.33110 -0.00043 -0.00158 0.00112 -0.00045 3.33064 R12 2.85194 0.00005 0.00016 0.00008 0.00024 2.85218 A1 1.90624 -0.00014 0.00041 -0.00233 -0.00192 1.90431 A2 1.87310 -0.00007 0.00006 -0.00089 -0.00083 1.87227 A3 1.88419 0.00010 -0.00028 0.00148 0.00120 1.88539 A4 1.90141 0.00003 0.00004 0.00022 0.00025 1.90166 A5 1.95657 0.00004 -0.00020 0.00037 0.00018 1.95674 A6 1.94020 0.00004 -0.00001 0.00103 0.00101 1.94121 A7 2.03958 0.00032 -0.00025 -0.00013 -0.00038 2.03920 A8 2.60476 0.00064 0.00156 -0.00450 -0.00293 2.60183 A9 1.84212 -0.00006 -0.00008 -0.00009 -0.00017 1.84195 A10 1.80046 -0.00022 -0.00013 -0.00040 -0.00053 1.79994 A11 1.78890 0.00070 -0.00006 -0.00122 -0.00128 1.78762 A12 2.06065 0.00007 0.00031 0.00020 0.00050 2.06115 A13 2.00287 0.00000 0.00034 0.00050 0.00083 2.00370 A14 1.93160 -0.00037 -0.00046 0.00058 0.00012 1.93172 A15 2.01002 -0.00019 -0.00012 0.00023 0.00011 2.01013 A16 1.82095 0.00011 0.00075 0.00044 0.00120 1.82215 A17 2.00761 -0.00019 -0.00019 -0.00022 -0.00042 2.00719 A18 1.81984 0.00068 0.00041 -0.00018 0.00023 1.82007 A19 1.99615 -0.00017 -0.00009 0.00005 -0.00004 1.99610 A20 1.76891 -0.00005 -0.00064 -0.00034 -0.00098 1.76792 D1 2.86552 -0.00007 0.00362 -0.00984 -0.00622 2.85930 D2 0.76522 0.00002 0.00342 -0.00815 -0.00473 0.76049 D3 -1.36766 -0.00008 0.00352 -0.00944 -0.00592 -1.37358 D4 0.92199 -0.00003 -0.00097 -0.00203 -0.00300 0.91899 D5 3.09512 -0.00009 -0.00072 -0.00205 -0.00277 3.09235 D6 -1.18034 -0.00032 -0.00128 -0.00200 -0.00328 -1.18362 D7 1.44263 0.00028 0.00739 0.01772 0.02511 1.46774 D8 -0.54459 -0.00007 0.00737 0.01834 0.02571 -0.51888 D9 -2.93044 0.00023 0.00705 0.01690 0.02395 -2.90649 D10 1.46811 0.00014 -0.01560 -0.01086 -0.02646 1.44165 D11 -0.64702 0.00000 -0.01599 -0.01123 -0.02723 -0.67425 D12 -2.72455 -0.00005 -0.01579 -0.01108 -0.02686 -2.75141 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.018781 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-5.499220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305806 2.124050 -0.089191 2 1 0 -1.467839 2.939083 -0.808798 3 1 0 -0.244224 2.034792 0.112938 4 1 0 -1.821826 2.399723 0.835591 5 8 0 -1.834833 0.958957 -0.632563 6 8 0 -1.620544 -0.336604 1.527011 7 8 0 2.279391 -1.109428 1.059181 8 8 0 -2.142470 -1.509525 -0.689339 9 8 0 1.744288 1.317779 0.493598 10 8 0 0.159524 -0.564047 -0.319956 11 8 0 2.463729 -0.287145 -1.339940 12 15 0 -1.354141 -0.489785 0.066621 13 15 0 1.830345 -0.117336 0.019472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099259 0.000000 3 H 1.084333 1.778925 0.000000 4 H 1.094300 1.766417 1.773197 0.000000 5 O 1.390167 2.021545 2.059910 2.057050 0.000000 6 O 2.960741 4.026096 3.085026 2.829499 2.527481 7 O 4.962638 5.824219 4.141272 5.402233 4.905818 8 O 3.776646 4.501057 4.099899 4.208378 2.488226 9 O 3.208237 3.826568 2.147834 3.742289 3.769230 10 O 3.070229 3.893482 2.665403 3.747662 2.528778 11 O 4.646249 5.113501 3.851657 5.506195 4.531091 12 P 2.618921 3.540681 2.758179 3.026434 1.678921 13 P 3.856301 4.572281 2.990691 4.509988 3.875188 6 7 8 9 10 6 O 0.000000 7 O 4.003201 0.000000 8 O 2.561319 4.771819 0.000000 9 O 3.889347 2.549031 4.949735 0.000000 10 O 2.575201 2.587141 2.515860 2.591258 0.000000 11 O 4.990305 2.542816 4.809841 2.540717 2.535035 12 P 1.492372 3.817288 1.494258 3.612459 1.564013 13 P 3.772186 1.505618 4.268942 1.513855 1.762500 11 12 13 11 O 0.000000 12 P 4.073771 0.000000 13 P 1.509308 3.206539 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471880 2.057423 -0.017970 2 1 0 -1.681837 2.891467 -0.702555 3 1 0 -0.406690 2.021597 0.181695 4 1 0 -2.002096 2.263077 0.916947 5 8 0 -1.932766 0.887643 -0.611067 6 8 0 -1.641155 -0.483787 1.491859 7 8 0 2.296657 -1.007764 0.997183 8 8 0 -2.096259 -1.589917 -0.773028 9 8 0 1.620585 1.406012 0.534397 10 8 0 0.147187 -0.528608 -0.360568 11 8 0 2.430292 -0.075010 -1.364601 12 15 0 -1.367826 -0.559049 0.026662 13 15 0 1.789530 -0.000232 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7329082 0.7328858 0.6550792 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.4607677397 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98160690 A.U. after 9 cycles Convg = 0.5057D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191517 0.000338710 0.000223269 2 1 0.000022102 0.000028422 -0.000031776 3 1 0.000045717 0.000003400 0.000032551 4 1 0.000020694 -0.000012390 -0.000025253 5 8 -0.000426913 0.000030631 -0.000354147 6 8 -0.000031987 0.000066526 -0.000113698 7 8 0.000035729 -0.000083945 0.000060038 8 8 0.000067279 0.000036590 0.000010945 9 8 0.000014714 -0.000015811 -0.000023872 10 8 0.000113040 0.000118739 0.000176301 11 8 0.000006497 0.000018560 -0.000026753 12 15 0.000417679 -0.000536235 0.000192356 13 15 -0.000476067 0.000006804 -0.000119961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536235 RMS 0.000186260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000484424 RMS 0.000141922 Search for a local minimum. Step number 28 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 Trust test= 8.97D-01 RLast= 6.47D-02 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00072 0.00651 0.01060 0.02019 0.07746 Eigenvalues --- 0.09887 0.11243 0.13147 0.14475 0.16264 Eigenvalues --- 0.16814 0.17631 0.19164 0.21125 0.22229 Eigenvalues --- 0.23477 0.24729 0.25301 0.27363 0.31919 Eigenvalues --- 0.33862 0.34828 0.36024 0.37843 0.49204 Eigenvalues --- 0.51975 0.60300 0.69018 0.73525 0.74575 Eigenvalues --- 0.78440 0.79692 0.826831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00099208D-06. Quartic linear search produced a step of -0.10065. Iteration 1 RMS(Cart)= 0.00344402 RMS(Int)= 0.00000909 Iteration 2 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07730 0.00004 -0.00006 0.00026 0.00020 2.07750 R2 2.04909 0.00005 -0.00002 0.00015 0.00014 2.04923 R3 2.06793 -0.00003 -0.00006 0.00008 0.00002 2.06795 R4 2.62703 0.00048 0.00019 0.00041 0.00060 2.62764 R5 3.17270 0.00044 -0.00016 0.00132 0.00116 3.17386 R6 2.82018 -0.00010 0.00003 -0.00009 -0.00006 2.82012 R7 2.84521 0.00011 -0.00001 0.00031 0.00030 2.84550 R8 2.82374 -0.00007 0.00002 -0.00020 -0.00018 2.82356 R9 2.86077 -0.00002 0.00004 -0.00009 -0.00006 2.86071 R10 2.95556 -0.00031 0.00011 -0.00106 -0.00095 2.95461 R11 3.33064 -0.00044 0.00005 -0.00213 -0.00208 3.32856 R12 2.85218 0.00002 -0.00002 0.00010 0.00008 2.85226 A1 1.90431 -0.00001 0.00019 -0.00074 -0.00055 1.90377 A2 1.87227 0.00001 0.00008 -0.00009 0.00000 1.87227 A3 1.88539 0.00002 -0.00012 0.00030 0.00018 1.88557 A4 1.90166 -0.00002 -0.00003 0.00033 0.00030 1.90197 A5 1.95674 0.00001 -0.00002 -0.00009 -0.00011 1.95663 A6 1.94121 -0.00001 -0.00010 0.00027 0.00016 1.94137 A7 2.03920 -0.00023 0.00004 -0.00060 -0.00056 2.03864 A8 2.60183 0.00004 0.00030 0.00250 0.00279 2.60462 A9 1.84195 -0.00010 0.00002 -0.00039 -0.00037 1.84158 A10 1.79994 0.00008 0.00005 0.00025 0.00030 1.80024 A11 1.78762 -0.00014 0.00013 -0.00006 0.00007 1.78769 A12 2.06115 0.00003 -0.00005 0.00018 0.00013 2.06128 A13 2.00370 0.00010 -0.00008 -0.00014 -0.00022 2.00348 A14 1.93172 -0.00001 -0.00001 0.00013 0.00011 1.93184 A15 2.01013 0.00002 -0.00001 -0.00012 -0.00013 2.01000 A16 1.82215 0.00000 -0.00012 -0.00016 -0.00028 1.82187 A17 2.00719 0.00000 0.00004 -0.00016 -0.00012 2.00707 A18 1.82007 0.00003 -0.00002 0.00033 0.00031 1.82037 A19 1.99610 -0.00004 0.00000 -0.00006 -0.00005 1.99605 A20 1.76792 -0.00001 0.00010 0.00029 0.00038 1.76831 D1 2.85930 -0.00003 0.00063 -0.00158 -0.00095 2.85835 D2 0.76049 -0.00003 0.00048 -0.00080 -0.00032 0.76017 D3 -1.37358 -0.00001 0.00060 -0.00135 -0.00076 -1.37434 D4 0.91899 0.00003 0.00030 -0.00161 -0.00131 0.91768 D5 3.09235 0.00006 0.00028 -0.00147 -0.00119 3.09116 D6 -1.18362 0.00003 0.00033 -0.00127 -0.00093 -1.18456 D7 1.46774 -0.00007 -0.00253 -0.00630 -0.00883 1.45891 D8 -0.51888 0.00010 -0.00259 -0.00574 -0.00833 -0.52721 D9 -2.90649 -0.00005 -0.00241 -0.00600 -0.00841 -2.91490 D10 1.44165 0.00003 0.00266 0.00771 0.01038 1.45203 D11 -0.67425 0.00000 0.00274 0.00777 0.01051 -0.66374 D12 -2.75141 0.00003 0.00270 0.00759 0.01030 -2.74112 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.009308 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-1.571260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304659 2.123687 -0.089001 2 1 0 -1.462914 2.938877 -0.809436 3 1 0 -0.243784 2.033507 0.116784 4 1 0 -1.823856 2.400198 0.833763 5 8 0 -1.832816 0.958702 -0.634265 6 8 0 -1.624020 -0.335464 1.526832 7 8 0 2.282994 -1.108616 1.057026 8 8 0 -2.141861 -1.510367 -0.689419 9 8 0 1.742574 1.318015 0.494013 10 8 0 0.159460 -0.566060 -0.315560 11 8 0 2.459652 -0.284820 -1.342229 12 15 0 -1.354585 -0.490454 0.067220 13 15 0 1.829410 -0.116694 0.018897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099366 0.000000 3 H 1.084405 1.778723 0.000000 4 H 1.094312 1.766510 1.773457 0.000000 5 O 1.390486 2.022030 2.060170 2.057449 0.000000 6 O 2.959786 4.025595 3.083069 2.829157 2.527608 7 O 4.963106 5.822174 4.140242 5.406278 4.906543 8 O 3.777268 4.502349 4.100207 4.208768 2.488946 9 O 3.205408 3.821168 2.144726 3.742455 3.766368 10 O 3.070783 3.893661 2.665947 3.748756 2.528959 11 O 4.641284 5.105156 3.848626 5.503881 4.524692 12 P 2.619281 3.541268 2.758028 3.027157 1.679536 13 P 3.854003 4.567499 2.988492 4.510555 3.872338 6 7 8 9 10 6 O 0.000000 7 O 4.010392 0.000000 8 O 2.561313 4.773973 0.000000 9 O 3.890329 2.549034 4.948645 0.000000 10 O 2.574564 2.586070 2.515465 2.590636 0.000000 11 O 4.991037 2.542886 4.806459 2.540682 2.534567 12 P 1.492342 3.820187 1.494164 3.611801 1.563511 13 P 3.774640 1.505775 4.267907 1.513824 1.761399 11 12 13 11 O 0.000000 12 P 4.071515 0.000000 13 P 1.509349 3.206222 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469261 2.057822 -0.018147 2 1 0 -1.674849 2.892357 -0.703633 3 1 0 -0.404791 2.020333 0.185402 4 1 0 -2.002828 2.264528 0.914643 5 8 0 -1.929746 0.888497 -0.613198 6 8 0 -1.644944 -0.481991 1.491428 7 8 0 2.299804 -1.007874 0.995792 8 8 0 -2.095859 -1.589720 -0.773507 9 8 0 1.619833 1.405243 0.535272 10 8 0 0.147434 -0.530960 -0.356101 11 8 0 2.426766 -0.074213 -1.366078 12 15 0 -1.368153 -0.559117 0.027009 13 15 0 1.788935 -0.000617 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326755 0.7331320 0.6552703 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.5219262658 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98160870 A.U. after 8 cycles Convg = 0.8877D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205181 0.000256291 0.000084559 2 1 -0.000017441 -0.000050330 -0.000001069 3 1 -0.000024167 0.000005700 0.000027857 4 1 -0.000000176 -0.000037101 -0.000032530 5 8 -0.000309101 -0.000056909 -0.000142767 6 8 -0.000037771 0.000000708 -0.000026456 7 8 -0.000006590 -0.000015113 0.000014358 8 8 0.000026394 -0.000001142 -0.000003160 9 8 0.000032242 0.000023600 0.000026351 10 8 0.000174854 -0.000011143 0.000035184 11 8 0.000013051 0.000022257 0.000008236 12 15 0.000109823 -0.000063943 0.000101574 13 15 -0.000166299 -0.000072874 -0.000092137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309101 RMS 0.000094321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239222 RMS 0.000066729 Search for a local minimum. Step number 29 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 Trust test= 1.15D+00 RLast= 2.38D-02 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00081 0.00544 0.01148 0.02197 0.08757 Eigenvalues --- 0.09851 0.11267 0.12455 0.14980 0.16296 Eigenvalues --- 0.16946 0.17582 0.19341 0.21206 0.21649 Eigenvalues --- 0.22981 0.25293 0.25379 0.26250 0.31281 Eigenvalues --- 0.33501 0.34531 0.36208 0.36453 0.46728 Eigenvalues --- 0.52182 0.59388 0.69338 0.73517 0.74566 Eigenvalues --- 0.78605 0.79701 0.927441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.22884125D-07. Quartic linear search produced a step of 0.18939. Iteration 1 RMS(Cart)= 0.00335643 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07750 -0.00003 0.00004 -0.00009 -0.00005 2.07745 R2 2.04923 -0.00002 0.00003 -0.00001 0.00001 2.04924 R3 2.06795 -0.00004 0.00000 0.00001 0.00002 2.06797 R4 2.62764 0.00024 0.00011 0.00032 0.00044 2.62807 R5 3.17386 0.00017 0.00022 0.00040 0.00062 3.17448 R6 2.82012 -0.00002 -0.00001 -0.00006 -0.00007 2.82005 R7 2.84550 0.00002 0.00006 0.00005 0.00010 2.84561 R8 2.82356 -0.00001 -0.00003 -0.00003 -0.00006 2.82350 R9 2.86071 0.00003 -0.00001 0.00000 -0.00001 2.86071 R10 2.95461 0.00005 -0.00018 0.00003 -0.00015 2.95446 R11 3.32856 -0.00014 -0.00039 -0.00048 -0.00088 3.32769 R12 2.85226 0.00000 0.00001 0.00003 0.00004 2.85230 A1 1.90377 0.00003 -0.00010 -0.00002 -0.00012 1.90364 A2 1.87227 0.00003 0.00000 0.00007 0.00007 1.87234 A3 1.88557 -0.00005 0.00003 -0.00014 -0.00011 1.88546 A4 1.90197 0.00000 0.00006 0.00004 0.00010 1.90207 A5 1.95663 0.00005 -0.00002 0.00026 0.00024 1.95687 A6 1.94137 -0.00005 0.00003 -0.00022 -0.00019 1.94119 A7 2.03864 -0.00003 -0.00011 -0.00035 -0.00045 2.03819 A8 2.60462 0.00007 0.00053 -0.00115 -0.00063 2.60400 A9 1.84158 -0.00004 -0.00007 -0.00011 -0.00018 1.84140 A10 1.80024 -0.00005 0.00006 -0.00020 -0.00014 1.80010 A11 1.78769 0.00017 0.00001 0.00024 0.00025 1.78795 A12 2.06128 -0.00001 0.00002 0.00002 0.00005 2.06133 A13 2.00348 0.00003 -0.00004 0.00025 0.00020 2.00368 A14 1.93184 -0.00007 0.00002 -0.00022 -0.00019 1.93164 A15 2.01000 -0.00003 -0.00002 -0.00006 -0.00008 2.00992 A16 1.82187 -0.00005 -0.00005 -0.00019 -0.00025 1.82162 A17 2.00707 0.00000 -0.00002 -0.00004 -0.00006 2.00701 A18 1.82037 0.00008 0.00006 0.00025 0.00031 1.82069 A19 1.99605 -0.00003 -0.00001 -0.00007 -0.00008 1.99597 A20 1.76831 0.00005 0.00007 0.00017 0.00024 1.76855 D1 2.85835 0.00001 -0.00018 -0.00284 -0.00302 2.85533 D2 0.76017 -0.00003 -0.00006 -0.00288 -0.00294 0.75723 D3 -1.37434 -0.00002 -0.00014 -0.00296 -0.00311 -1.37745 D4 0.91768 0.00007 -0.00025 0.00079 0.00054 0.91823 D5 3.09116 0.00002 -0.00023 0.00067 0.00045 3.09161 D6 -1.18456 -0.00002 -0.00018 0.00045 0.00028 -1.18428 D7 1.45891 0.00006 -0.00167 0.00265 0.00098 1.45989 D8 -0.52721 0.00000 -0.00158 0.00252 0.00094 -0.52627 D9 -2.91490 0.00006 -0.00159 0.00246 0.00087 -2.91403 D10 1.45203 0.00002 0.00197 0.00180 0.00377 1.45579 D11 -0.66374 0.00004 0.00199 0.00184 0.00383 -0.65991 D12 -2.74112 0.00002 0.00195 0.00175 0.00370 -2.73741 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010715 0.001800 NO RMS Displacement 0.003356 0.001200 NO Predicted change in Energy=-5.075882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304588 2.123692 -0.090064 2 1 0 -1.460661 2.937748 -0.812215 3 1 0 -0.244141 2.032749 0.117611 4 1 0 -1.825099 2.402357 0.831321 5 8 0 -1.833473 0.958264 -0.634264 6 8 0 -1.623151 -0.334198 1.527787 7 8 0 2.284108 -1.112288 1.053136 8 8 0 -2.141659 -1.511065 -0.687238 9 8 0 1.741731 1.316079 0.499683 10 8 0 0.159501 -0.566294 -0.315312 11 8 0 2.458346 -0.279313 -1.343140 12 15 0 -1.354253 -0.490446 0.068248 13 15 0 1.828934 -0.116772 0.019073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099341 0.000000 3 H 1.084412 1.778630 0.000000 4 H 1.094320 1.766542 1.773533 0.000000 5 O 1.390717 2.022131 2.060537 2.057526 0.000000 6 O 2.959754 4.025872 3.081023 2.831003 2.527678 7 O 4.965603 5.822854 4.142283 5.411794 4.908053 8 O 3.777401 4.502368 4.099632 4.209645 2.489050 9 O 3.206260 3.821807 2.145526 3.743295 3.767752 10 O 3.070882 3.892320 2.665591 3.750506 2.529418 11 O 4.637273 5.098037 3.844849 5.501594 4.522589 12 P 2.619398 3.541053 2.757045 3.028579 1.679862 13 P 3.853641 4.565367 2.987941 4.511953 3.872439 6 7 8 9 10 6 O 0.000000 7 O 4.012156 0.000000 8 O 2.561289 4.772351 0.000000 9 O 3.886238 2.549010 4.947954 0.000000 10 O 2.574632 2.585482 2.515205 2.590560 0.000000 11 O 4.990376 2.542901 4.807022 2.540632 2.534458 12 P 1.492305 3.820257 1.494132 3.610372 1.563432 13 P 3.773644 1.505830 4.267147 1.513820 1.760935 11 12 13 11 O 0.000000 12 P 4.070934 0.000000 13 P 1.509372 3.205422 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469306 2.057814 -0.018090 2 1 0 -1.672639 2.891977 -0.704659 3 1 0 -0.405238 2.019377 0.187410 4 1 0 -2.004439 2.265823 0.913522 5 8 0 -1.930321 0.888421 -0.613135 6 8 0 -1.644229 -0.482063 1.491403 7 8 0 2.301150 -1.011898 0.990745 8 8 0 -2.095330 -1.589979 -0.773379 9 8 0 1.618983 1.402754 0.541793 10 8 0 0.147634 -0.530844 -0.356726 11 8 0 2.425372 -0.067356 -1.366957 12 15 0 -1.367718 -0.559225 0.026971 13 15 0 1.788523 -0.000530 -0.000150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7326294 0.7333229 0.6554024 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.5568106133 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98160934 A.U. after 8 cycles Convg = 0.8696D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114862 0.000138576 -0.000010547 2 1 -0.000022276 -0.000037058 0.000009511 3 1 -0.000036901 -0.000011801 0.000033679 4 1 0.000016558 -0.000028233 -0.000024605 5 8 -0.000101012 -0.000043066 -0.000018400 6 8 -0.000008931 -0.000009202 -0.000010719 7 8 -0.000007962 -0.000009221 -0.000000897 8 8 0.000006582 -0.000026993 -0.000016041 9 8 -0.000003303 0.000037708 0.000003852 10 8 0.000138166 0.000030815 -0.000001678 11 8 -0.000009121 0.000010612 -0.000009475 12 15 -0.000089159 0.000015073 0.000053510 13 15 0.000002496 -0.000067209 -0.000008190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138576 RMS 0.000048049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120345 RMS 0.000032764 Search for a local minimum. Step number 30 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 Trust test= 1.26D+00 RLast= 8.70D-03 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00084 0.00443 0.01230 0.02001 0.08614 Eigenvalues --- 0.10098 0.11035 0.11622 0.15155 0.16295 Eigenvalues --- 0.16981 0.17644 0.19329 0.21014 0.21284 Eigenvalues --- 0.22939 0.24924 0.25312 0.27303 0.31054 Eigenvalues --- 0.33599 0.34434 0.35709 0.36945 0.46165 Eigenvalues --- 0.51914 0.62233 0.69788 0.73652 0.74586 Eigenvalues --- 0.78621 0.80010 0.916181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20535239D-07. Quartic linear search produced a step of 0.34804. Iteration 1 RMS(Cart)= 0.00163528 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07745 -0.00003 -0.00002 -0.00005 -0.00007 2.07738 R2 2.04924 -0.00003 0.00000 -0.00003 -0.00003 2.04921 R3 2.06797 -0.00004 0.00001 -0.00001 -0.00001 2.06796 R4 2.62807 0.00008 0.00015 0.00008 0.00023 2.62830 R5 3.17448 0.00003 0.00021 0.00009 0.00031 3.17479 R6 2.82005 -0.00001 -0.00002 -0.00003 -0.00005 2.81999 R7 2.84561 0.00000 0.00004 -0.00003 0.00001 2.84562 R8 2.82350 0.00002 -0.00002 0.00000 -0.00002 2.82348 R9 2.86071 0.00004 0.00000 0.00004 0.00004 2.86075 R10 2.95446 0.00012 -0.00005 0.00007 0.00002 2.95448 R11 3.32769 -0.00003 -0.00030 -0.00006 -0.00037 3.32732 R12 2.85230 0.00000 0.00002 0.00000 0.00002 2.85232 A1 1.90364 0.00004 -0.00004 0.00015 0.00011 1.90375 A2 1.87234 0.00002 0.00002 0.00002 0.00004 1.87238 A3 1.88546 -0.00003 -0.00004 0.00010 0.00006 1.88553 A4 1.90207 -0.00002 0.00004 -0.00017 -0.00013 1.90194 A5 1.95687 0.00001 0.00008 0.00003 0.00012 1.95699 A6 1.94119 -0.00003 -0.00007 -0.00013 -0.00020 1.94099 A7 2.03819 0.00000 -0.00016 -0.00015 -0.00030 2.03789 A8 2.60400 0.00009 -0.00022 0.00072 0.00050 2.60450 A9 1.84140 0.00001 -0.00006 0.00006 0.00000 1.84140 A10 1.80010 0.00000 -0.00005 0.00008 0.00003 1.80013 A11 1.78795 0.00002 0.00009 -0.00033 -0.00024 1.78770 A12 2.06133 0.00000 0.00002 0.00004 0.00006 2.06138 A13 2.00368 0.00001 0.00007 0.00001 0.00008 2.00376 A14 1.93164 -0.00003 -0.00007 0.00009 0.00002 1.93166 A15 2.00992 0.00002 -0.00003 0.00006 0.00003 2.00995 A16 1.82162 -0.00002 -0.00009 0.00018 0.00009 1.82171 A17 2.00701 0.00002 -0.00002 0.00007 0.00005 2.00706 A18 1.82069 0.00000 0.00011 -0.00015 -0.00004 1.82064 A19 1.99597 -0.00001 -0.00003 -0.00010 -0.00013 1.99584 A20 1.76855 -0.00002 0.00008 -0.00007 0.00002 1.76857 D1 2.85533 0.00001 -0.00105 -0.00169 -0.00274 2.85259 D2 0.75723 -0.00003 -0.00102 -0.00196 -0.00299 0.75424 D3 -1.37745 0.00000 -0.00108 -0.00168 -0.00276 -1.38020 D4 0.91823 0.00003 0.00019 0.00222 0.00241 0.92064 D5 3.09161 0.00003 0.00015 0.00234 0.00249 3.09410 D6 -1.18428 0.00000 0.00010 0.00234 0.00244 -1.18184 D7 1.45989 0.00003 0.00034 0.00262 0.00296 1.46285 D8 -0.52627 0.00000 0.00033 0.00274 0.00307 -0.52320 D9 -2.91403 0.00003 0.00030 0.00258 0.00288 -2.91115 D10 1.45579 0.00001 0.00131 -0.00306 -0.00175 1.45404 D11 -0.65991 0.00000 0.00133 -0.00314 -0.00181 -0.66172 D12 -2.73741 0.00002 0.00129 -0.00295 -0.00166 -2.73907 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.001636 0.001200 NO Predicted change in Energy=-2.062179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304357 2.123492 -0.090593 2 1 0 -1.459215 2.936893 -0.813691 3 1 0 -0.244101 2.031262 0.117415 4 1 0 -1.824542 2.403929 0.830435 5 8 0 -1.835058 0.958073 -0.633350 6 8 0 -1.623070 -0.334898 1.528367 7 8 0 2.283856 -1.113542 1.051770 8 8 0 -2.141186 -1.511656 -0.686820 9 8 0 1.742046 1.315811 0.501885 10 8 0 0.159221 -0.564806 -0.315421 11 8 0 2.457774 -0.277054 -1.343359 12 15 0 -1.354470 -0.490576 0.068741 13 15 0 1.828698 -0.116414 0.019246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099305 0.000000 3 H 1.084397 1.778659 0.000000 4 H 1.094317 1.766539 1.773435 0.000000 5 O 1.390838 2.022253 2.060710 2.057493 0.000000 6 O 2.960793 4.026997 3.080756 2.833528 2.527793 7 O 4.965749 5.822074 4.141664 5.412996 4.908836 8 O 3.777575 4.502307 4.098536 4.211192 2.489204 9 O 3.206861 3.821874 2.145803 3.743327 3.769935 10 O 3.069129 3.889666 2.662627 3.749891 2.529306 11 O 4.635264 5.094389 3.842175 5.500116 4.523058 12 P 2.619399 3.540791 2.755894 3.029737 1.680025 13 P 3.852958 4.563643 2.986411 4.511798 3.873437 6 7 8 9 10 6 O 0.000000 7 O 4.012169 0.000000 8 O 2.561300 4.770973 0.000000 9 O 3.886196 2.549056 4.948443 0.000000 10 O 2.574679 2.585420 2.515221 2.590375 0.000000 11 O 4.990335 2.542952 4.806841 2.540553 2.534325 12 P 1.492277 3.819927 1.494122 3.610964 1.563442 13 P 3.773578 1.505835 4.266757 1.513842 1.760742 11 12 13 11 O 0.000000 12 P 4.070973 0.000000 13 P 1.509381 3.205465 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468287 2.058021 -0.017966 2 1 0 -1.670104 2.892023 -0.705120 3 1 0 -0.404355 2.017875 0.187835 4 1 0 -2.003176 2.267543 0.913444 5 8 0 -1.931421 0.888881 -0.612144 6 8 0 -1.644112 -0.483077 1.491405 7 8 0 2.300834 -1.014281 0.988689 8 8 0 -2.095050 -1.589655 -0.774075 9 8 0 1.619883 1.401636 0.544460 10 8 0 0.147326 -0.529299 -0.357266 11 8 0 2.424901 -0.065224 -1.367261 12 15 0 -1.367894 -0.559069 0.026885 13 15 0 1.788459 -0.000759 -0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7325396 0.7333389 0.6554010 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.5551104245 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98160962 A.U. after 8 cycles Convg = 0.4361D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049337 0.000040345 -0.000019545 2 1 -0.000017698 -0.000030189 0.000008069 3 1 -0.000021017 0.000002564 0.000016790 4 1 0.000008561 -0.000006612 -0.000008971 5 8 -0.000013054 -0.000036850 0.000020676 6 8 -0.000004372 -0.000006410 0.000000003 7 8 -0.000014009 -0.000006435 -0.000005728 8 8 -0.000007998 -0.000015629 -0.000008414 9 8 -0.000012372 0.000026123 0.000013273 10 8 0.000085268 0.000014250 -0.000006524 11 8 -0.000006689 -0.000008135 -0.000008949 12 15 -0.000098461 0.000047079 0.000004641 13 15 0.000052506 -0.000020102 -0.000005321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098461 RMS 0.000029162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104358 RMS 0.000024019 Search for a local minimum. Step number 31 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 Trust test= 1.32D+00 RLast= 8.85D-03 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00074 0.00411 0.01100 0.01839 0.08671 Eigenvalues --- 0.10033 0.10784 0.11626 0.14824 0.16286 Eigenvalues --- 0.17026 0.17700 0.19335 0.21126 0.21690 Eigenvalues --- 0.23039 0.24759 0.25342 0.27737 0.31462 Eigenvalues --- 0.34192 0.34397 0.35425 0.36914 0.46114 Eigenvalues --- 0.51718 0.61698 0.69430 0.73507 0.74611 Eigenvalues --- 0.78657 0.79832 0.896201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.06296123D-08. Quartic linear search produced a step of 0.46482. Iteration 1 RMS(Cart)= 0.00096024 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07738 -0.00003 -0.00003 -0.00006 -0.00009 2.07729 R2 2.04921 -0.00002 -0.00001 -0.00002 -0.00003 2.04918 R3 2.06796 -0.00001 0.00000 0.00000 0.00000 2.06796 R4 2.62830 0.00001 0.00011 -0.00002 0.00009 2.62839 R5 3.17479 -0.00004 0.00014 -0.00018 -0.00004 3.17475 R6 2.81999 0.00000 -0.00002 0.00000 -0.00002 2.81997 R7 2.84562 0.00000 0.00000 -0.00003 -0.00003 2.84559 R8 2.82348 0.00002 -0.00001 0.00002 0.00001 2.82349 R9 2.86075 0.00003 0.00002 0.00004 0.00006 2.86081 R10 2.95448 0.00010 0.00001 0.00015 0.00016 2.95464 R11 3.32732 0.00001 -0.00017 0.00016 -0.00001 3.32731 R12 2.85232 0.00001 0.00001 0.00000 0.00001 2.85232 A1 1.90375 0.00002 0.00005 0.00010 0.00015 1.90390 A2 1.87238 0.00001 0.00002 -0.00003 -0.00001 1.87237 A3 1.88553 -0.00003 0.00003 -0.00017 -0.00014 1.88539 A4 1.90194 -0.00001 -0.00006 -0.00006 -0.00012 1.90181 A5 1.95699 0.00002 0.00005 0.00013 0.00018 1.95717 A6 1.94099 -0.00001 -0.00009 0.00003 -0.00006 1.94093 A7 2.03789 0.00003 -0.00014 0.00012 -0.00002 2.03786 A8 2.60450 0.00006 0.00023 0.00007 0.00030 2.60481 A9 1.84140 0.00001 0.00000 0.00003 0.00003 1.84144 A10 1.80013 -0.00001 0.00001 -0.00003 -0.00002 1.80011 A11 1.78770 0.00001 -0.00011 -0.00010 -0.00021 1.78749 A12 2.06138 -0.00001 0.00003 -0.00002 0.00000 2.06139 A13 2.00376 0.00000 0.00004 0.00002 0.00006 2.00381 A14 1.93166 -0.00001 0.00001 0.00007 0.00008 1.93174 A15 2.00995 0.00002 0.00001 0.00003 0.00005 2.00999 A16 1.82171 -0.00003 0.00004 -0.00003 0.00002 1.82173 A17 2.00706 0.00001 0.00002 -0.00002 0.00000 2.00706 A18 1.82064 -0.00001 -0.00002 -0.00007 -0.00009 1.82056 A19 1.99584 0.00002 -0.00006 0.00010 0.00004 1.99588 A20 1.76857 -0.00002 0.00001 -0.00005 -0.00004 1.76852 D1 2.85259 0.00001 -0.00127 0.00004 -0.00123 2.85136 D2 0.75424 -0.00001 -0.00139 -0.00005 -0.00144 0.75280 D3 -1.38020 0.00000 -0.00128 -0.00008 -0.00136 -1.38157 D4 0.92064 0.00001 0.00112 0.00076 0.00188 0.92252 D5 3.09410 0.00001 0.00116 0.00073 0.00189 3.09599 D6 -1.18184 0.00000 0.00113 0.00076 0.00190 -1.17995 D7 1.46285 0.00002 0.00138 0.00102 0.00240 1.46524 D8 -0.52320 0.00000 0.00143 0.00104 0.00246 -0.52074 D9 -2.91115 0.00001 0.00134 0.00097 0.00231 -2.90884 D10 1.45404 0.00001 -0.00081 -0.00135 -0.00216 1.45188 D11 -0.66172 0.00001 -0.00084 -0.00134 -0.00218 -0.66390 D12 -2.73907 0.00000 -0.00077 -0.00140 -0.00218 -2.74125 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002269 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-7.113435D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304211 2.123375 -0.090880 2 1 0 -1.459121 2.936302 -0.814423 3 1 0 -0.243910 2.030627 0.116592 4 1 0 -1.823582 2.404779 0.830312 5 8 0 -1.836204 0.957962 -0.632504 6 8 0 -1.623020 -0.335714 1.528681 7 8 0 2.283309 -1.114137 1.051332 8 8 0 -2.140975 -1.511887 -0.686851 9 8 0 1.742458 1.315826 0.502965 10 8 0 0.159049 -0.563605 -0.315727 11 8 0 2.457787 -0.276199 -1.343240 12 15 0 -1.354663 -0.490660 0.068945 13 15 0 1.828677 -0.116154 0.019423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099256 0.000000 3 H 1.084382 1.778700 0.000000 4 H 1.094317 1.766495 1.773344 0.000000 5 O 1.390885 2.022156 2.060862 2.057491 0.000000 6 O 2.961711 4.027789 3.081478 2.835180 2.527798 7 O 4.965524 5.821759 4.141269 5.412779 4.909102 8 O 3.777630 4.501954 4.098022 4.212220 2.489176 9 O 3.207332 3.822507 2.146132 3.742942 3.771495 10 O 3.067824 3.887997 2.660698 3.749071 2.529140 11 O 4.634543 5.093327 3.840797 5.499281 4.524009 12 P 2.619402 3.540526 2.755527 3.030369 1.680006 13 P 3.852615 4.563157 2.985587 4.511280 3.874286 6 7 8 9 10 6 O 0.000000 7 O 4.011634 0.000000 8 O 2.561297 4.770091 0.000000 9 O 3.886659 2.549107 4.949007 0.000000 10 O 2.574790 2.585423 2.515370 2.590309 0.000000 11 O 4.990436 2.542942 4.806910 2.540612 2.534281 12 P 1.492264 3.819508 1.494128 3.611637 1.563527 13 P 3.773630 1.505821 4.266736 1.513873 1.760737 11 12 13 11 O 0.000000 12 P 4.071245 0.000000 13 P 1.509385 3.205677 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467608 2.058193 -0.017942 2 1 0 -1.669291 2.891934 -0.705375 3 1 0 -0.403608 2.017298 0.187281 4 1 0 -2.001689 2.268619 0.913728 5 8 0 -1.932273 0.889162 -0.611247 6 8 0 -1.643985 -0.483935 1.491432 7 8 0 2.300240 -1.015598 0.987815 8 8 0 -2.095040 -1.589308 -0.774609 9 8 0 1.620693 1.401151 0.545678 10 8 0 0.147089 -0.528077 -0.357798 11 8 0 2.424951 -0.064587 -1.367303 12 15 0 -1.368081 -0.558935 0.026814 13 15 0 1.788536 -0.000896 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324929 0.7333003 0.6553617 Standard basis: 6-31G(d) (6D, 7F) There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 340 primitive gaussians, 164 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 829.5420508229 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -1244.98160969 A.U. after 7 cycles Convg = 0.7593D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006514 -0.000002775 -0.000025469 2 1 -0.000003847 0.000000492 0.000003921 3 1 -0.000008321 -0.000004670 0.000005857 4 1 0.000003615 -0.000002701 0.000000302 5 8 0.000024311 -0.000006560 0.000024466 6 8 0.000003572 -0.000004480 0.000005279 7 8 -0.000001859 -0.000002021 0.000004690 8 8 -0.000000275 -0.000008634 -0.000000012 9 8 -0.000003863 0.000000533 -0.000001994 10 8 0.000010310 0.000006940 0.000002720 11 8 -0.000003445 0.000004978 -0.000004757 12 15 -0.000040004 0.000029255 -0.000015914 13 15 0.000026321 -0.000010356 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040004 RMS 0.000012427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028418 RMS 0.000009674 Search for a local minimum. Step number 32 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 Trust test= 1.09D+00 RLast= 6.91D-03 DXMaxT set to 8.76D-01 Eigenvalues --- 0.00076 0.00397 0.01080 0.01783 0.08700 Eigenvalues --- 0.10060 0.10592 0.11622 0.14833 0.16330 Eigenvalues --- 0.17066 0.18073 0.19974 0.21152 0.21529 Eigenvalues --- 0.22976 0.24908 0.25509 0.27230 0.31467 Eigenvalues --- 0.33661 0.34421 0.35318 0.36578 0.46657 Eigenvalues --- 0.52217 0.59065 0.68918 0.73131 0.74593 Eigenvalues --- 0.78653 0.79577 0.867381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23348552D-08. Quartic linear search produced a step of 0.09499. Iteration 1 RMS(Cart)= 0.00012928 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07729 0.00000 -0.00001 0.00000 -0.00001 2.07728 R2 2.04918 -0.00001 0.00000 -0.00001 -0.00002 2.04917 R3 2.06796 0.00000 0.00000 -0.00001 -0.00001 2.06795 R4 2.62839 -0.00002 0.00001 -0.00004 -0.00004 2.62836 R5 3.17475 -0.00002 0.00000 -0.00006 -0.00006 3.17469 R6 2.81997 0.00000 0.00000 0.00001 0.00001 2.81998 R7 2.84559 0.00000 0.00000 0.00000 0.00000 2.84559 R8 2.82349 0.00001 0.00000 0.00001 0.00001 2.82350 R9 2.86081 0.00000 0.00001 0.00000 0.00000 2.86081 R10 2.95464 0.00003 0.00002 0.00003 0.00004 2.95468 R11 3.32731 0.00001 0.00000 0.00007 0.00007 3.32738 R12 2.85232 0.00000 0.00000 0.00000 0.00000 2.85232 A1 1.90390 0.00001 0.00001 0.00007 0.00009 1.90399 A2 1.87237 0.00000 0.00000 0.00001 0.00001 1.87238 A3 1.88539 0.00001 -0.00001 0.00006 0.00005 1.88544 A4 1.90181 0.00000 -0.00001 -0.00006 -0.00007 1.90174 A5 1.95717 0.00000 0.00002 -0.00005 -0.00004 1.95713 A6 1.94093 0.00000 -0.00001 -0.00003 -0.00003 1.94089 A7 2.03786 0.00002 0.00000 0.00005 0.00005 2.03791 A8 2.60481 0.00003 0.00003 0.00011 0.00014 2.60494 A9 1.84144 0.00001 0.00000 0.00004 0.00004 1.84147 A10 1.80011 0.00000 0.00000 0.00003 0.00003 1.80014 A11 1.78749 0.00001 -0.00002 0.00000 -0.00002 1.78747 A12 2.06139 0.00000 0.00000 -0.00002 -0.00001 2.06137 A13 2.00381 -0.00001 0.00001 -0.00003 -0.00003 2.00379 A14 1.93174 -0.00001 0.00001 0.00000 0.00000 1.93175 A15 2.00999 0.00000 0.00000 0.00001 0.00001 2.01000 A16 1.82173 0.00000 0.00000 0.00002 0.00002 1.82176 A17 2.00706 0.00001 0.00000 0.00004 0.00004 2.00710 A18 1.82056 -0.00001 -0.00001 -0.00004 -0.00005 1.82051 A19 1.99588 0.00000 0.00000 -0.00003 -0.00003 1.99585 A20 1.76852 -0.00001 0.00000 0.00000 0.00000 1.76852 D1 2.85136 0.00000 -0.00012 0.00014 0.00003 2.85138 D2 0.75280 -0.00001 -0.00014 0.00005 -0.00009 0.75271 D3 -1.38157 0.00000 -0.00013 0.00018 0.00005 -1.38152 D4 0.92252 0.00000 0.00018 0.00001 0.00019 0.92270 D5 3.09599 0.00000 0.00018 0.00002 0.00020 3.09619 D6 -1.17995 0.00000 0.00018 0.00003 0.00021 -1.17974 D7 1.46524 0.00001 0.00023 -0.00010 0.00013 1.46538 D8 -0.52074 -0.00001 0.00023 -0.00012 0.00011 -0.52062 D9 -2.90884 0.00001 0.00022 -0.00006 0.00016 -2.90869 D10 1.45188 0.00000 -0.00021 0.00014 -0.00007 1.45181 D11 -0.66390 0.00000 -0.00021 0.00014 -0.00007 -0.66397 D12 -2.74125 0.00001 -0.00021 0.00019 -0.00002 -2.74127 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.762908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0943 -DE/DX = 0.0 ! ! R4 R(1,5) 1.3909 -DE/DX = 0.0 ! ! R5 R(5,12) 1.68 -DE/DX = 0.0 ! ! R6 R(6,12) 1.4923 -DE/DX = 0.0 ! ! R7 R(7,13) 1.5058 -DE/DX = 0.0 ! ! R8 R(8,12) 1.4941 -DE/DX = 0.0 ! ! R9 R(9,13) 1.5139 -DE/DX = 0.0 ! ! R10 R(10,12) 1.5635 -DE/DX = 0.0 ! ! R11 R(10,13) 1.7607 -DE/DX = 0.0 ! ! R12 R(11,13) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0856 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.2792 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.0247 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9658 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.1375 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.207 -DE/DX = 0.0 ! ! A7 A(1,5,12) 116.761 -DE/DX = 0.0 ! ! A8 A(12,10,13) 149.2444 -DE/DX = 0.0 ! ! A9 A(5,12,6) 105.5066 -DE/DX = 0.0 ! ! A10 A(5,12,8) 103.1387 -DE/DX = 0.0 ! ! A11 A(5,12,10) 102.4157 -DE/DX = 0.0 ! ! A12 A(6,12,8) 118.1088 -DE/DX = 0.0 ! ! A13 A(6,12,10) 114.8101 -DE/DX = 0.0 ! ! A14 A(8,12,10) 110.6808 -DE/DX = 0.0 ! ! A15 A(7,13,9) 115.164 -DE/DX = 0.0 ! ! A16 A(7,13,10) 104.3776 -DE/DX = 0.0 ! ! A17 A(7,13,11) 114.9959 -DE/DX = 0.0 ! ! A18 A(9,13,10) 104.3102 -DE/DX = 0.0 ! ! A19 A(9,13,11) 114.3553 -DE/DX = 0.0 ! ! A20 A(10,13,11) 101.329 -DE/DX = 0.0 ! ! D1 D(2,1,5,12) 163.3707 -DE/DX = 0.0 ! ! D2 D(3,1,5,12) 43.1323 -DE/DX = 0.0 ! ! D3 D(4,1,5,12) -79.1579 -DE/DX = 0.0 ! ! D4 D(1,5,12,6) 52.8563 -DE/DX = 0.0 ! ! D5 D(1,5,12,8) 177.3871 -DE/DX = 0.0 ! ! D6 D(1,5,12,10) -67.6061 -DE/DX = 0.0 ! ! D7 D(13,10,12,5) 83.9522 -DE/DX = 0.0 ! ! D8 D(13,10,12,6) -29.836 -DE/DX = 0.0 ! ! D9 D(13,10,12,8) -166.6644 -DE/DX = 0.0 ! ! D10 D(12,10,13,7) 83.1864 -DE/DX = 0.0 ! ! D11 D(12,10,13,9) -38.0388 -DE/DX = 0.0 ! ! D12 D(12,10,13,11) -157.0619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304211 2.123375 -0.090880 2 1 0 -1.459121 2.936302 -0.814423 3 1 0 -0.243910 2.030627 0.116592 4 1 0 -1.823582 2.404779 0.830312 5 8 0 -1.836204 0.957962 -0.632504 6 8 0 -1.623020 -0.335714 1.528681 7 8 0 2.283309 -1.114137 1.051332 8 8 0 -2.140975 -1.511887 -0.686851 9 8 0 1.742458 1.315826 0.502965 10 8 0 0.159049 -0.563605 -0.315727 11 8 0 2.457787 -0.276199 -1.343240 12 15 0 -1.354663 -0.490660 0.068945 13 15 0 1.828677 -0.116154 0.019423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099256 0.000000 3 H 1.084382 1.778700 0.000000 4 H 1.094317 1.766495 1.773344 0.000000 5 O 1.390885 2.022156 2.060862 2.057491 0.000000 6 O 2.961711 4.027789 3.081478 2.835180 2.527798 7 O 4.965524 5.821759 4.141269 5.412779 4.909102 8 O 3.777630 4.501954 4.098022 4.212220 2.489176 9 O 3.207332 3.822507 2.146132 3.742942 3.771495 10 O 3.067824 3.887997 2.660698 3.749071 2.529140 11 O 4.634543 5.093327 3.840797 5.499281 4.524009 12 P 2.619402 3.540526 2.755527 3.030369 1.680006 13 P 3.852615 4.563157 2.985587 4.511280 3.874286 6 7 8 9 10 6 O 0.000000 7 O 4.011634 0.000000 8 O 2.561297 4.770091 0.000000 9 O 3.886659 2.549107 4.949007 0.000000 10 O 2.574790 2.585423 2.515370 2.590309 0.000000 11 O 4.990436 2.542942 4.806910 2.540612 2.534281 12 P 1.492264 3.819508 1.494128 3.611637 1.563527 13 P 3.773630 1.505821 4.266736 1.513873 1.760737 11 12 13 11 O 0.000000 12 P 4.071245 0.000000 13 P 1.509385 3.205677 0.000000 Stoichiometry CH3O7P2(3-) Framework group C1[X(CH3O7P2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467608 2.058193 -0.017942 2 1 0 -1.669291 2.891934 -0.705375 3 1 0 -0.403608 2.017298 0.187281 4 1 0 -2.001689 2.268619 0.913728 5 8 0 -1.932273 0.889162 -0.611247 6 8 0 -1.643985 -0.483935 1.491432 7 8 0 2.300240 -1.015598 0.987815 8 8 0 -2.095040 -1.589308 -0.774609 9 8 0 1.620693 1.401151 0.545678 10 8 0 0.147089 -0.528077 -0.357798 11 8 0 2.424951 -0.064587 -1.367303 12 15 0 -1.368081 -0.558935 0.026814 13 15 0 1.788536 -0.000896 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7324929 0.7333003 0.6553617 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: BldTbl: Degeneracy threshold= 1.00D-02 Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -79.59333 -79.53929 -20.11999 -20.06375 -20.02094 Alpha occ. eigenvalues -- -20.01855 -19.97893 -19.97353 -19.97297 -10.85864 Alpha occ. eigenvalues -- -7.11386 -7.05930 -5.01306 -5.01221 -5.01155 Alpha occ. eigenvalues -- -4.95895 -4.95685 -4.95676 -0.94302 -0.87097 Alpha occ. eigenvalues -- -0.82116 -0.78487 -0.77369 -0.72444 -0.72094 Alpha occ. eigenvalues -- -0.51203 -0.32075 -0.25301 -0.21360 -0.20307 Alpha occ. eigenvalues -- -0.15846 -0.12920 -0.10946 -0.08929 -0.06824 Alpha occ. eigenvalues -- -0.05744 -0.03427 -0.02702 -0.02149 -0.00560 Alpha occ. eigenvalues -- 0.01465 0.03573 0.04171 0.04430 0.04563 Alpha occ. eigenvalues -- 0.06148 0.09223 0.09429 0.12164 Alpha virt. eigenvalues -- 0.64399 0.69408 0.71839 0.75649 0.76910 Alpha virt. eigenvalues -- 0.81019 0.83049 0.83650 0.84765 0.86759 Alpha virt. eigenvalues -- 0.87513 0.91525 0.94407 1.00811 1.06561 Alpha virt. eigenvalues -- 1.07785 1.12119 1.14221 1.15206 1.16489 Alpha virt. eigenvalues -- 1.19361 1.23175 1.27501 1.39610 1.43811 Alpha virt. eigenvalues -- 1.45827 1.46982 1.50486 1.52731 1.54309 Alpha virt. eigenvalues -- 1.54660 1.57304 1.57458 1.57837 1.64362 Alpha virt. eigenvalues -- 1.69188 1.70281 1.72260 1.74846 1.77746 Alpha virt. eigenvalues -- 1.80492 1.82362 1.83253 1.84634 1.84871 Alpha virt. eigenvalues -- 1.85976 1.87752 1.89276 1.91691 1.98275 Alpha virt. eigenvalues -- 1.98511 2.00869 2.02067 2.04102 2.06964 Alpha virt. eigenvalues -- 2.08724 2.11148 2.13066 2.14126 2.16371 Alpha virt. eigenvalues -- 2.19468 2.20910 2.27295 2.31788 2.33652 Alpha virt. eigenvalues -- 2.38636 2.42522 2.53604 2.57993 2.58783 Alpha virt. eigenvalues -- 2.60792 2.61725 2.62222 2.62525 2.64976 Alpha virt. eigenvalues -- 2.65512 2.66037 2.67047 2.67536 2.69188 Alpha virt. eigenvalues -- 2.71220 2.72197 2.77818 2.83010 2.85734 Alpha virt. eigenvalues -- 2.89119 2.90658 2.93722 2.95956 2.99800 Alpha virt. eigenvalues -- 3.01316 3.13962 3.15605 3.18008 3.19224 Alpha virt. eigenvalues -- 3.20478 3.27847 3.34262 3.53460 3.58815 Alpha virt. eigenvalues -- 3.61639 3.68605 3.71213 3.73218 3.76250 Alpha virt. eigenvalues -- 4.36344 4.39798 4.62346 4.69301 4.70275 Alpha virt. eigenvalues -- 4.73091 4.84206 4.88573 4.96202 5.13683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869845 0.353389 0.367993 0.367764 0.223683 0.004325 2 H 0.353389 0.771910 -0.030549 -0.062352 -0.048786 0.000205 3 H 0.367993 -0.030549 0.413971 -0.032205 -0.027539 -0.001214 4 H 0.367764 -0.062352 -0.032205 0.714071 -0.046981 0.004507 5 O 0.223683 -0.048786 -0.027539 -0.046981 8.551959 -0.041838 6 O 0.004325 0.000205 -0.001214 0.004507 -0.041838 8.442516 7 O -0.000012 0.000000 -0.000020 0.000000 -0.000001 -0.000065 8 O 0.000707 -0.000059 -0.000070 -0.000057 -0.043104 -0.039254 9 O -0.020302 0.000329 0.040293 0.000314 0.000197 -0.000176 10 O 0.001197 -0.000159 0.004341 -0.000127 -0.035327 -0.032840 11 O 0.000038 0.000001 -0.000256 0.000000 -0.000007 -0.000001 12 P -0.015821 0.001693 -0.005463 -0.003356 0.219646 0.563669 13 P -0.001511 0.000048 -0.002584 0.000206 0.001509 0.002710 7 8 9 10 11 12 1 C -0.000012 0.000707 -0.020302 0.001197 0.000038 -0.015821 2 H 0.000000 -0.000059 0.000329 -0.000159 0.000001 0.001693 3 H -0.000020 -0.000070 0.040293 0.004341 -0.000256 -0.005463 4 H 0.000000 -0.000057 0.000314 -0.000127 0.000000 -0.003356 5 O -0.000001 -0.043104 0.000197 -0.035327 -0.000007 0.219646 6 O -0.000065 -0.039254 -0.000176 -0.032840 -0.000001 0.563669 7 O 8.496936 -0.000002 -0.043304 -0.033123 -0.045991 -0.000469 8 O -0.000002 8.414993 -0.000001 -0.041921 -0.000001 0.594251 9 O -0.043304 -0.000001 8.542428 -0.032631 -0.045884 0.004476 10 O -0.033123 -0.041921 -0.032631 8.603700 -0.035582 0.349258 11 O -0.045991 -0.000001 -0.045884 -0.035582 8.504545 -0.002925 12 P -0.000469 0.594251 0.004476 0.349258 -0.002925 11.746990 13 P 0.551516 -0.002517 0.497211 0.128162 0.554109 -0.000511 13 1 C -0.001511 2 H 0.000048 3 H -0.002584 4 H 0.000206 5 O 0.001509 6 O 0.002710 7 O 0.551516 8 O -0.002517 9 O 0.497211 10 O 0.128162 11 O 0.554109 12 P -0.000511 13 P 11.804438 Mulliken atomic charges: 1 1 C -0.151294 2 H 0.014330 3 H 0.273302 4 H 0.058217 5 O -0.753410 6 O -0.902543 7 O -0.925466 8 O -0.882964 9 O -0.942951 10 O -0.874948 11 O -0.928047 12 P 1.548562 13 P 1.467212 Sum of Mulliken charges= -3.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194555 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.753410 6 O -0.902543 7 O -0.925466 8 O -0.882964 9 O -0.942951 10 O -0.874948 11 O -0.928047 12 P 1.548562 13 P 1.467212 Sum of Mulliken charges= -3.00000 Entering OneElI... OneElI was handed 6248092 working-precision words. Multipole integrals L=0 to 4 MinM= 0 MaxM= 0. Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6150678 working-precision words and 1041 shell-pairs Electronic moments (au): -98.00000000 -2.02887523 1.62901258 -0.20276989 -1153.85340711 -437.70565101 -263.67928446 -5.53636337 0.61233949 -0.39465944 -689.37059984 -536.43216893 -72.66365402 560.70141025 226.52592302 164.23642743 -84.32362258 120.78002083 10.93707268 74.02032624 -19312.51591030 -5758.43327102 -2000.15656964 325.06447414 113.51330654 788.24875853 -264.42997338 894.76375774 173.78413107 -5136.19060425 -3899.25345111 -958.10474805 126.51028565 -967.41899218 -50.11015197 Electronic spatial extent (au): = 1855.2383 Nuclear moments (au): 95.00000000 0.00000000 0.00000000 0.00000000 1046.67802326 365.35465846 189.74124527 0.00000000 0.00000000 0.00000000 637.08655993 531.85188036 64.84086086 -556.13595058 -189.26800643 -148.96092962 71.63499385 -109.85110019 -10.87771017 -64.89207044 14507.14843022 4062.63144063 1032.23422091 -321.04229758 -85.89104463 -843.35683056 234.37355144 -804.10070210 -157.18447144 3961.36398801 2813.39598693 514.48591456 -115.26365107 876.15624204 45.09979918 Total moments (au): -3.00000000 -2.02887523 1.62901258 -0.20276989 -107.17538385 -72.35099255 -73.93803918 -5.53636337 0.61233949 -0.39465944 -52.28403991 -4.58028857 -7.82279315 4.56545967 37.25791659 15.27549781 -12.68862873 10.92892064 0.05936251 9.12825580 -4805.36748008 -1695.80183040 -967.92234872 4.02217656 27.62226190 -55.10807203 -30.05642194 90.66305564 16.59965963 -1174.82661624 -1085.85746418 -443.61883348 11.24663459 -91.26275013 -5.01035279 Charge= -3.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1569 Y= 4.1405 Z= -0.5154 Tot= 6.6335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.1546 YY= -97.3146 ZZ= -99.4492 XY= -7.4466 XZ= 0.8236 YZ= -0.5308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5151 YY= 16.3249 ZZ= 14.1902 XY= -7.4466 XZ= 0.8236 YZ= -0.5308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2138 YYY= -3.2601 ZZZ= -5.5680 XYY= 3.2495 XXY= 26.5187 XXZ= 10.8725 XZZ= -9.0313 YZZ= 7.7788 YYZ= 0.0423 XYZ= 6.4971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.9317 YYYY= -638.7202 ZZZZ= -364.5659 XXXY= 1.5149 XXXZ= 10.4039 YYYX= -20.7563 YYYZ= -11.3207 ZZZX= 34.1481 ZZZY= 6.2522 XXYY= -442.4960 XXZZ= -408.9860 YYZZ= -167.0881 XXYZ= 4.2360 YYXZ= -34.3739 ZZXY= -1.8871 N-N= 8.295420508229D+02 E-N=-4.669117520585D+03 KE= 1.243095868236D+03 Entering OneElI... OneElI was handed 6193811 working-precision words. Calculate electrostatic properties NBasis = 164 MinDer = 0 MaxDer = 0 NGrid = 13 NMatD = 1 Requested accuracy = 0.1000D-12 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6101116 working-precision words and 1000 shell-pairs -------------------------------------------------------- Center ---- EFG at Nuclei ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.273744 -0.257620 -0.016124 2 Atom 0.145181 -0.119952 -0.025228 3 Atom -0.241957 0.117838 0.124119 4 Atom 0.046322 0.126790 -0.173112 5 Atom 0.937602 -1.593698 0.656096 6 Atom 0.428404 0.388296 -0.816699 7 Atom 0.174789 -0.119939 -0.054850 8 Atom 0.111951 -0.241457 0.129506 9 Atom 0.320153 -0.751400 0.431247 10 Atom -1.383525 0.674784 0.708741 11 Atom 0.080158 0.578848 -0.659006 12 Atom -0.182969 -0.393702 0.576671 13 Atom -1.073577 0.463499 0.610078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.093106 -0.002419 -0.093357 2 Atom 0.062078 -0.055799 0.210986 3 Atom -0.002598 -0.075488 -0.005263 4 Atom 0.042065 0.193487 -0.085942 5 Atom -0.254511 -0.673132 -0.449770 6 Atom 0.058472 0.328554 -0.047228 7 Atom 0.288461 -0.399624 0.658364 8 Atom -0.456073 -0.436261 -0.473473 9 Atom 0.101282 -0.002149 -0.521005 10 Atom -0.281391 0.164485 -0.064384 11 Atom -0.047671 0.561898 -0.061624 12 Atom 0.444575 0.007000 0.542581 13 Atom -0.542465 -0.308577 -0.133004 -------------------------------------------------------- --------------------------------------------------------------------------------- Nuclear Quadrupole in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3033 -40.694 -14.521 -13.574 0.1529 0.9394 0.3067 1 C(13) Bbb 0.0131 1.753 0.625 0.585 -0.0964 -0.2947 0.9507 Bcc 0.2902 38.941 13.895 12.989 0.9835 -0.1749 0.0455 Baa -0.3043 -162.349 -57.930 -54.154 -0.1823 0.7664 -0.6159 2 H(1) Bbb 0.1424 75.999 27.118 25.350 0.2452 0.6421 0.7264 Bcc 0.1618 86.351 30.812 28.803 0.9522 -0.0186 -0.3050 Baa -0.2569 -137.094 -48.919 -45.730 0.9809 0.0095 0.1944 3 H(1) Bbb 0.1169 62.369 22.255 20.804 -0.0491 0.9786 0.1998 Bcc 0.1401 74.725 26.664 24.926 -0.1884 -0.2055 0.9604 Baa -0.3068 -163.712 -58.416 -54.608 -0.4888 0.2150 0.8455 4 H(1) Bbb 0.1446 77.169 27.536 25.741 0.4652 0.8841 0.0442 Bcc 0.1622 86.543 30.881 28.868 0.7380 -0.4150 0.5322 Baa -1.7367 125.664 44.840 41.917 0.1478 0.9636 0.2227 5 O(17) Bbb 0.2496 -18.059 -6.444 -6.024 0.6222 -0.2656 0.7364 Bcc 1.4871 -107.606 -38.396 -35.893 0.7688 0.0298 -0.6388 Baa -0.9009 65.186 23.260 21.744 -0.2416 0.0465 0.9693 6 O(17) Bbb 0.3757 -27.188 -9.701 -9.069 -0.3004 0.9462 -0.1202 Bcc 0.5251 -37.998 -13.559 -12.675 0.9227 0.3202 0.2147 Baa -0.9552 69.121 24.664 23.056 0.3955 -0.6489 0.6500 7 O(17) Bbb 0.3513 -25.422 -9.071 -8.480 0.8564 0.5164 -0.0056 Bcc 0.6039 -43.699 -15.593 -14.576 -0.3320 0.5589 0.7599 Baa -0.9368 67.788 24.189 22.612 0.5129 0.6869 0.5148 8 O(17) Bbb 0.3786 -27.394 -9.775 -9.138 -0.5432 0.7241 -0.4250 Bcc 0.5582 -40.394 -14.414 -13.474 -0.6647 -0.0617 0.7445 Baa -0.9551 69.111 24.661 23.053 -0.0736 0.9336 0.3507 9 O(17) Bbb 0.3224 -23.331 -8.325 -7.782 0.9898 0.0252 0.1404 Bcc 0.6327 -45.781 -16.336 -15.271 -0.1222 -0.3575 0.9259 Baa -1.4325 103.652 36.986 34.575 0.9889 0.1299 -0.0721 10 O(17) Bbb 0.6307 -45.635 -16.284 -15.222 -0.0446 0.7225 0.6899 Bcc 0.8018 -58.016 -20.702 -19.352 0.1417 -0.6790 0.7203 Baa -0.9626 69.655 24.855 23.234 -0.4735 0.0206 0.8805 11 O(17) Bbb 0.3600 -26.052 -9.296 -8.690 0.8408 0.3085 0.4449 Bcc 0.6026 -43.603 -15.559 -14.544 -0.2625 0.9510 -0.1634 Baa -0.8774 -189.688 -67.685 -63.273 -0.5125 0.8053 -0.2980 12 P(31) Bbb 0.0202 4.361 1.556 1.455 0.8357 0.3880 -0.3888 Bcc 0.8573 185.327 66.129 61.818 0.1975 0.4483 0.8718 Baa -1.3042 -281.938 -100.602 -94.044 0.9380 0.3008 0.1721 13 P(31) Bbb 0.6153 133.016 47.464 44.369 -0.3459 0.7822 0.5181 Bcc 0.6889 148.922 53.139 49.675 0.0212 -0.5455 0.8378 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue May 4 22:09:21 2004, MaxMem= 6291456 cpu: 0.3 Merz-Kollman atomic radii used. Atom Element Radius 1 6 1.50 2 1 1.20 3 1 1.20 4 1 1.20 5 8 1.40 6 8 1.40 7 8 1.40 8 8 1.40 9 8 1.40 10 8 1.40 11 8 1.40 12 15 1.80 13 15 1.80 Generate VDW surfaces: Layer= 4 Dens= 1 Start= 1.400 Inc= 0.200 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -1.467608 2.058193 -0.017942 Atomic Center 2 is at -1.669291 2.891934 -0.705375 Atomic Center 3 is at -0.403608 2.017298 0.187281 Atomic Center 4 is at -2.001689 2.268619 0.913728 Atomic Center 5 is at -1.932273 0.889162 -0.611247 Atomic Center 6 is at -1.643985 -0.483935 1.491432 Atomic Center 7 is at 2.300240 -1.015598 0.987815 Atomic Center 8 is at -2.095040 -1.589308 -0.774609 Atomic Center 9 is at 1.620693 1.401151 0.545678 Atomic Center 10 is at 0.147089 -0.528077 -0.357798 Atomic Center 11 is at 2.424951 -0.064587 -1.367303 Atomic Center 12 is at -1.368081 -0.558935 0.026814 Atomic Center 13 is at 1.788536 -0.000896 -0.000130 ESP Fit Center 14 is at -0.712112 3.712499 1.032058 ESP Fit Center 15 is at -0.274672 3.786460 -0.017942 ESP Fit Center 16 is at -3.506586 2.560756 -0.017942 ESP Fit Center 17 is at 0.062341 3.041432 -1.067942 ESP Fit Center 18 is at -0.417608 2.058193 -1.836595 ESP Fit Center 19 is at -0.445324 3.918964 -0.186226 ESP Fit Center 20 is at -1.391840 4.465435 -0.186226 ESP Fit Center 21 is at -2.468178 4.275647 -0.186226 ESP Fit Center 22 is at -3.170708 3.438405 -0.186226 ESP Fit Center 23 is at -0.445324 3.918964 -1.224523 ESP Fit Center 24 is at -1.391840 4.465435 -1.224523 ESP Fit Center 25 is at -2.468178 4.275647 -1.224523 ESP Fit Center 26 is at -3.170708 3.438405 -1.224523 ESP Fit Center 27 is at -3.170708 2.345463 -1.224523 ESP Fit Center 28 is at -0.681812 2.891934 -2.064523 ESP Fit Center 29 is at -1.364143 3.831082 -2.064523 ESP Fit Center 30 is at -2.468178 3.472360 -2.064523 ESP Fit Center 31 is at -2.468178 2.311508 -2.064523 ESP Fit Center 32 is at -1.669291 2.891934 -2.385375 ESP Fit Center 33 is at -0.403608 2.017298 1.867281 ESP Fit Center 34 is at -0.098460 2.956446 1.546430 ESP Fit Center 35 is at -0.098460 1.078149 1.546430 ESP Fit Center 36 is at -0.126158 3.590799 0.706430 ESP Fit Center 37 is at 0.820358 3.044328 -0.331867 ESP Fit Center 38 is at 0.583871 2.017298 -1.171867 ESP Fit Center 39 is at -2.001689 2.268619 2.593728 ESP Fit Center 40 is at -1.014210 2.268619 2.272876 ESP Fit Center 41 is at -1.696542 3.207767 2.272876 ESP Fit Center 42 is at -2.800577 2.849044 2.272876 ESP Fit Center 43 is at -2.800577 1.688193 2.272876 ESP Fit Center 44 is at -1.696542 1.329470 2.272876 ESP Fit Center 45 is at -1.724239 3.842120 1.432876 ESP Fit Center 46 is at -2.800577 3.652332 1.432876 ESP Fit Center 47 is at -3.503107 2.815090 1.432876 ESP Fit Center 48 is at -3.503107 1.722147 1.432876 ESP Fit Center 49 is at -2.800577 3.652332 0.394579 ESP Fit Center 50 is at -3.503107 2.815090 0.394579 ESP Fit Center 51 is at -3.503107 1.722147 0.394579 ESP Fit Center 52 is at -3.629683 0.889162 0.368753 ESP Fit Center 53 is at -3.629683 1.869162 -0.611247 ESP Fit Center 54 is at -3.892273 0.889162 -0.611247 ESP Fit Center 55 is at -3.305506 1.886874 -1.591247 ESP Fit Center 56 is at -3.629683 0.889162 -1.591247 ESP Fit Center 57 is at -3.305506 -0.108550 -1.591247 ESP Fit Center 58 is at -0.952273 0.889162 -2.308657 ESP Fit Center 59 is at -1.442273 1.737867 -2.308657 ESP Fit Center 60 is at -2.422273 1.737867 -2.308657 ESP Fit Center 61 is at -2.912273 0.889162 -2.308657 ESP Fit Center 62 is at -2.422273 0.040457 -2.308657 ESP Fit Center 63 is at -1.932273 0.889162 -2.571247 ESP Fit Center 64 is at -1.643985 -0.483935 3.451432 ESP Fit Center 65 is at -0.663985 -0.483935 3.188842 ESP Fit Center 66 is at -1.153985 0.364770 3.188842 ESP Fit Center 67 is at -2.133985 0.364770 3.188842 ESP Fit Center 68 is at -2.623985 -0.483935 3.188842 ESP Fit Center 69 is at -2.133985 -1.332640 3.188842 ESP Fit Center 70 is at -1.153985 -1.332640 3.188842 ESP Fit Center 71 is at 0.053425 -0.483935 2.471432 ESP Fit Center 72 is at -0.270751 0.513778 2.471432 ESP Fit Center 73 is at -1.119456 1.130398 2.471432 ESP Fit Center 74 is at -2.168513 1.130398 2.471432 ESP Fit Center 75 is at -3.017218 0.513778 2.471432 ESP Fit Center 76 is at -3.341395 -0.483935 2.471432 ESP Fit Center 77 is at -3.017218 -1.481647 2.471432 ESP Fit Center 78 is at -2.168513 -2.098267 2.471432 ESP Fit Center 79 is at -1.119456 -2.098267 2.471432 ESP Fit Center 80 is at -0.270751 -1.481647 2.471432 ESP Fit Center 81 is at -3.341395 0.496065 1.491432 ESP Fit Center 82 is at -3.603985 -0.483935 1.491432 ESP Fit Center 83 is at -3.341395 -1.463935 1.491432 ESP Fit Center 84 is at -2.623985 -2.181344 1.491432 ESP Fit Center 85 is at 2.300240 -1.015598 2.947815 ESP Fit Center 86 is at 3.280240 -1.015598 2.685225 ESP Fit Center 87 is at 2.790240 -0.166894 2.685225 ESP Fit Center 88 is at 1.810240 -0.166894 2.685225 ESP Fit Center 89 is at 1.320240 -1.015598 2.685225 ESP Fit Center 90 is at 1.810240 -1.864303 2.685225 ESP Fit Center 91 is at 2.790240 -1.864303 2.685225 ESP Fit Center 92 is at 3.997650 -1.015598 1.967815 ESP Fit Center 93 is at 3.673474 -0.017886 1.967815 ESP Fit Center 94 is at 0.927007 -2.013311 1.967815 ESP Fit Center 95 is at 1.775712 -2.629931 1.967815 ESP Fit Center 96 is at 2.824769 -2.629931 1.967815 ESP Fit Center 97 is at 3.673474 -2.013311 1.967815 ESP Fit Center 98 is at 4.260240 -1.015598 0.987815 ESP Fit Center 99 is at 0.602831 -1.995598 0.987815 ESP Fit Center 100 is at 1.320240 -2.713008 0.987815 ESP Fit Center 101 is at 2.300240 -2.975598 0.987815 ESP Fit Center 102 is at 3.280240 -2.713008 0.987815 ESP Fit Center 103 is at 3.997650 -1.995598 0.987815 ESP Fit Center 104 is at 1.775712 -2.629931 0.007815 ESP Fit Center 105 is at 2.824769 -2.629931 0.007815 ESP Fit Center 106 is at 3.673474 -2.013311 0.007815 ESP Fit Center 107 is at -3.792450 -1.589308 0.205391 ESP Fit Center 108 is at -3.468273 -2.587021 0.205391 ESP Fit Center 109 is at -2.619569 -3.203641 0.205391 ESP Fit Center 110 is at -1.570512 -3.203641 0.205391 ESP Fit Center 111 is at -3.792450 -0.609308 -0.774609 ESP Fit Center 112 is at -4.055040 -1.589308 -0.774609 ESP Fit Center 113 is at -3.792450 -2.569308 -0.774609 ESP Fit Center 114 is at -3.075040 -3.286718 -0.774609 ESP Fit Center 115 is at -2.095040 -3.549308 -0.774609 ESP Fit Center 116 is at -1.115040 -3.286718 -0.774609 ESP Fit Center 117 is at -3.468273 -0.591596 -1.754609 ESP Fit Center 118 is at -3.792450 -1.589308 -1.754609 ESP Fit Center 119 is at -3.468273 -2.587021 -1.754609 ESP Fit Center 120 is at -2.619569 -3.203641 -1.754609 ESP Fit Center 121 is at -1.570512 -3.203641 -1.754609 ESP Fit Center 122 is at -0.721807 -2.587021 -1.754609 ESP Fit Center 123 is at -1.115040 -1.589308 -2.472018 ESP Fit Center 124 is at -2.585040 -0.740603 -2.472018 ESP Fit Center 125 is at -3.075040 -1.589308 -2.472018 ESP Fit Center 126 is at -2.585040 -2.438013 -2.472018 ESP Fit Center 127 is at -1.605040 -2.438013 -2.472018 ESP Fit Center 128 is at -2.095040 -1.589308 -2.734609 ESP Fit Center 129 is at 1.620693 1.401151 2.505678 ESP Fit Center 130 is at 2.600693 1.401151 2.243087 ESP Fit Center 131 is at 2.110693 2.249856 2.243087 ESP Fit Center 132 is at 1.130693 2.249856 2.243087 ESP Fit Center 133 is at 0.640693 1.401151 2.243087 ESP Fit Center 134 is at 3.318103 1.401151 1.525678 ESP Fit Center 135 is at 2.993927 2.398863 1.525678 ESP Fit Center 136 is at 2.145222 3.015483 1.525678 ESP Fit Center 137 is at 1.096165 3.015483 1.525678 ESP Fit Center 138 is at 3.318103 2.381151 0.545678 ESP Fit Center 139 is at 2.600693 3.098560 0.545678 ESP Fit Center 140 is at 1.620693 3.361151 0.545678 ESP Fit Center 141 is at 2.993927 2.398863 -0.434322 ESP Fit Center 142 is at 2.145222 3.015483 -0.434322 ESP Fit Center 143 is at 1.096165 3.015483 -0.434322 ESP Fit Center 144 is at 2.110693 2.249856 -1.151732 ESP Fit Center 145 is at 1.130693 2.249856 -1.151732 ESP Fit Center 146 is at 0.671617 -2.142410 -1.337798 ESP Fit Center 147 is at 0.637089 -1.376782 -2.055208 ESP Fit Center 148 is at 0.147089 -0.528077 -2.317798 ESP Fit Center 149 is at 4.384951 -0.064587 -1.367303 ESP Fit Center 150 is at 4.122361 0.915413 -1.367303 ESP Fit Center 151 is at 3.404951 1.632823 -1.367303 ESP Fit Center 152 is at 2.424951 -2.024587 -1.367303 ESP Fit Center 153 is at 3.404951 -1.761997 -1.367303 ESP Fit Center 154 is at 4.122361 -1.044587 -1.367303 ESP Fit Center 155 is at 4.122361 -0.064587 -2.347303 ESP Fit Center 156 is at 3.798185 0.933126 -2.347303 ESP Fit Center 157 is at 2.949480 1.549746 -2.347303 ESP Fit Center 158 is at 1.900423 1.549746 -2.347303 ESP Fit Center 159 is at 1.051718 0.933126 -2.347303 ESP Fit Center 160 is at 0.727541 -0.064587 -2.347303 ESP Fit Center 161 is at 1.051718 -1.062299 -2.347303 ESP Fit Center 162 is at 1.900423 -1.678919 -2.347303 ESP Fit Center 163 is at 2.949480 -1.678919 -2.347303 ESP Fit Center 164 is at 3.798185 -1.062299 -2.347303 ESP Fit Center 165 is at 3.404951 -0.064587 -3.064712 ESP Fit Center 166 is at 2.914951 0.784118 -3.064712 ESP Fit Center 167 is at 1.934951 0.784118 -3.064712 ESP Fit Center 168 is at 1.444951 -0.064587 -3.064712 ESP Fit Center 169 is at 1.934951 -0.913292 -3.064712 ESP Fit Center 170 is at 2.914951 -0.913292 -3.064712 ESP Fit Center 171 is at 2.424951 -0.064587 -3.327303 ESP Fit Center 172 is at -1.648472 -2.509096 1.598009 ESP Fit Center 173 is at -0.549624 -2.351106 1.598009 ESP Fit Center 174 is at 0.289370 -1.624114 1.598009 ESP Fit Center 175 is at -3.581598 0.507039 0.587567 ESP Fit Center 176 is at -3.824899 -0.558935 0.587567 ESP Fit Center 177 is at -3.581598 -1.624908 0.587567 ESP Fit Center 178 is at -0.821387 -2.954156 0.587567 ESP Fit Center 179 is at 0.163720 -2.479753 0.587567 ESP Fit Center 180 is at -3.824899 -0.558935 -0.533938 ESP Fit Center 181 is at -0.821387 0.387966 -2.243627 ESP Fit Center 182 is at -1.368081 -0.558935 -2.493186 ESP Fit Center 183 is at 0.695149 -0.000896 2.270312 ESP Fit Center 184 is at 3.445987 1.064283 1.571065 ESP Fit Center 185 is at 4.245354 -0.000896 0.560623 ESP Fit Center 186 is at 4.002053 1.065077 0.560623 ESP Fit Center 187 is at 4.245354 -0.000896 -0.560882 ESP Fit Center 188 is at 4.002053 1.065077 -0.560882 ESP Fit Center 189 is at 3.320337 1.919922 -0.560882 ESP Fit Center 190 is at 1.241843 -2.396117 -0.560882 ESP Fit Center 191 is at 2.335230 -2.396117 -0.560882 ESP Fit Center 192 is at 3.320337 -1.921714 -0.560882 ESP Fit Center 193 is at 4.002053 -1.066870 -0.560882 ESP Fit Center 194 is at 1.508145 1.949265 -1.571324 ESP Fit Center 195 is at 0.498319 1.488093 -1.571324 ESP Fit Center 196 is at 1.508145 -1.951058 -1.571324 ESP Fit Center 197 is at -0.426287 2.058193 2.144384 ESP Fit Center 198 is at -0.688125 3.765023 1.478434 ESP Fit Center 199 is at -0.008750 3.887544 0.516109 ESP Fit Center 200 is at -0.946947 4.339356 0.516109 ESP Fit Center 201 is at -1.988268 4.339356 0.516109 ESP Fit Center 202 is at -0.008750 3.887544 -0.551992 ESP Fit Center 203 is at -3.575719 3.073406 -0.551992 ESP Fit Center 204 is at 0.110916 3.072649 -1.514317 ESP Fit Center 205 is at -0.426287 2.058193 -2.180267 ESP Fit Center 206 is at -1.155467 4.473321 0.254625 ESP Fit Center 207 is at -2.183115 4.473321 0.254625 ESP Fit Center 208 is at -0.006522 3.851934 -0.705375 ESP Fit Center 209 is at -0.709291 4.554703 -0.705375 ESP Fit Center 210 is at -1.669291 4.811934 -0.705375 ESP Fit Center 211 is at -2.629291 4.554703 -0.705375 ESP Fit Center 212 is at -3.332060 3.851934 -0.705375 ESP Fit Center 213 is at -0.324083 3.869285 -1.665375 ESP Fit Center 214 is at -1.155467 4.473321 -1.665375 ESP Fit Center 215 is at -2.183115 4.473321 -1.665375 ESP Fit Center 216 is at -3.014499 3.869285 -1.665375 ESP Fit Center 217 is at -3.332060 2.891934 -1.665375 ESP Fit Center 218 is at -0.709291 2.891934 -2.368143 ESP Fit Center 219 is 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is at 1.525841 -3.057523 0.489368 ESP Fit Center 295 is at 2.563473 -3.183514 0.489368 ESP Fit Center 296 is at 3.540802 -2.812862 0.489368 ESP Fit Center 297 is at 4.233933 -2.030479 0.489368 ESP Fit Center 298 is at 2.841423 -2.681186 -0.408802 ESP Fit Center 299 is at -3.511874 -2.618698 0.622009 ESP Fit Center 300 is at -2.636222 -3.254896 0.622009 ESP Fit Center 301 is at -4.215420 -1.066682 -0.276162 ESP Fit Center 302 is at -4.215420 -2.111935 -0.276162 ESP Fit Center 303 is at -3.729667 -3.037461 -0.276162 ESP Fit Center 304 is at -2.869440 -3.631233 -0.276162 ESP Fit Center 305 is at -1.831807 -3.757224 -0.276162 ESP Fit Center 306 is at -0.854478 -3.386572 -0.276162 ESP Fit Center 307 is at -4.215420 -1.066682 -1.273056 ESP Fit Center 308 is at -4.215420 -2.111935 -1.273056 ESP Fit Center 309 is at -3.729667 -3.037461 -1.273056 ESP Fit Center 310 is at -2.869440 -3.631233 -1.273056 ESP Fit Center 311 is at -1.831807 -3.757224 -1.273056 ESP Fit Center 312 is at -0.854478 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Fit Center 387 is at -0.875572 0.294116 -2.679500 ESP Fit Center 388 is at -0.875572 -1.411985 -2.679500 ESP Fit Center 389 is at -1.368081 -0.558935 -2.853186 ESP Fit Center 390 is at 2.281045 0.852154 2.706185 ESP Fit Center 391 is at 1.296027 0.852154 2.706185 ESP Fit Center 392 is at 0.803518 -0.000896 2.706185 ESP Fit Center 393 is at 3.345888 0.999953 2.206078 ESP Fit Center 394 is at 4.282689 -0.000896 1.439870 ESP Fit Center 395 is at 4.067058 1.013567 1.439870 ESP Fit Center 396 is at 4.624782 -0.000896 0.499977 ESP Fit Center 397 is at 4.433257 1.023674 0.499977 ESP Fit Center 398 is at 3.884547 1.909870 0.499977 ESP Fit Center 399 is at 4.624782 -0.000896 -0.500236 ESP Fit Center 400 is at 4.433257 1.023674 -0.500236 ESP Fit Center 401 is at 3.884547 1.909870 -0.500236 ESP Fit Center 402 is at 1.012360 -2.728871 -0.500236 ESP Fit Center 403 is at 2.050232 -2.825044 -0.500236 ESP Fit Center 404 is at 3.052760 -2.539800 -0.500236 ESP Fit Center 405 is at 3.884547 -1.911663 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Center 499 is at 1.010024 -2.504588 2.559009 ESP Fit Center 500 is at 2.019850 -2.965760 2.559009 ESP Fit Center 501 is at 3.118697 -2.807769 2.559009 ESP Fit Center 502 is at 3.957691 -2.080777 2.559009 ESP Fit Center 503 is at 4.757059 -1.015598 1.548568 ESP Fit Center 504 is at 0.768439 -2.936416 1.548568 ESP Fit Center 505 is at 1.753547 -3.410819 1.548568 ESP Fit Center 506 is at 2.846934 -3.410819 1.548568 ESP Fit Center 507 is at 3.832042 -2.936416 1.548568 ESP Fit Center 508 is at 4.513757 -2.081572 1.548568 ESP Fit Center 509 is at 1.753547 -3.410819 0.427062 ESP Fit Center 510 is at 2.846934 -3.410819 0.427062 ESP Fit Center 511 is at 3.832042 -2.936416 0.427062 ESP Fit Center 512 is at 4.513757 -2.081572 0.427062 ESP Fit Center 513 is at -3.385257 -3.078298 0.796586 ESP Fit Center 514 is at -4.551858 -1.589308 -0.213856 ESP Fit Center 515 is at -4.308557 -2.655282 -0.213856 ESP Fit Center 516 is at -3.626841 -3.510126 -0.213856 ESP Fit Center 517 is at -2.641734 -3.984529 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ESP Fit Center 536 is at -1.548347 -2.536209 -3.045050 ESP Fit Center 537 is at -2.095040 -1.589308 -3.294609 ESP Fit Center 538 is at 1.620693 1.401151 3.065678 ESP Fit Center 539 is at 2.714080 1.401151 2.816119 ESP Fit Center 540 is at 2.167387 2.348052 2.816119 ESP Fit Center 541 is at 1.074000 2.348052 2.816119 ESP Fit Center 542 is at 0.527306 1.401151 2.816119 ESP Fit Center 543 is at 3.278144 2.466329 2.116872 ESP Fit Center 544 is at 2.439150 3.193322 2.116872 ESP Fit Center 545 is at 1.340302 3.351312 2.116872 ESP Fit Center 546 is at 0.330477 2.890140 2.116872 ESP Fit Center 547 is at 3.834210 2.467124 1.106430 ESP Fit Center 548 is at 3.152494 3.321969 1.106430 ESP Fit Center 549 is at 2.167387 3.796371 1.106430 ESP Fit Center 550 is at 1.074000 3.796371 1.106430 ESP Fit Center 551 is at 3.152494 3.321969 -0.015075 ESP Fit Center 552 is at 2.167387 3.796371 -0.015075 ESP Fit Center 553 is at 1.074000 3.796371 -0.015075 ESP Fit Center 554 is at 2.439150 3.193322 -1.025517 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ESP Fit Center 723 is at 1.228727 -1.015598 3.574678 ESP Fit Center 724 is at 1.764484 -1.943556 3.574678 ESP Fit Center 725 is at 2.835997 -1.943556 3.574678 ESP Fit Center 726 is at 4.280139 -1.015598 2.967714 ESP Fit Center 727 is at 4.014883 -0.025649 2.967714 ESP Fit Center 728 is at 0.585598 -2.005548 2.967714 ESP Fit Center 729 is at 1.310291 -2.730241 2.967714 ESP Fit Center 730 is at 2.300240 -2.995497 2.967714 ESP Fit Center 731 is at 3.290190 -2.730241 2.967714 ESP Fit Center 732 is at 4.014883 -2.005548 2.967714 ESP Fit Center 733 is at 4.887103 -1.015598 2.059328 ESP Fit Center 734 is at 1.006809 -3.255887 2.059328 ESP Fit Center 735 is at 2.029840 -3.588290 2.059328 ESP Fit Center 736 is at 3.099625 -3.475851 2.059328 ESP Fit Center 737 is at 4.031189 -2.938012 2.059328 ESP Fit Center 738 is at 4.663457 -2.067770 2.059328 ESP Fit Center 739 is at 5.100240 -1.015598 0.987815 ESP Fit Center 740 is at 1.533984 -3.708710 0.987815 ESP Fit Center 741 is at 2.558592 -3.803654 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-3.208203 1.522309 ESP Fit Center 835 is at -2.380011 -3.673336 1.522309 ESP Fit Center 836 is at -1.368081 -3.833610 1.522309 ESP Fit Center 837 is at -0.356150 -3.673336 1.522309 ESP Fit Center 838 is at 0.556725 -3.208203 1.522309 ESP Fit Center 839 is at -4.578555 0.987148 0.539148 ESP Fit Center 840 is at -4.891638 -0.027844 0.539148 ESP Fit Center 841 is at -4.891638 -1.090026 0.539148 ESP Fit Center 842 is at -4.578555 -2.105017 0.539148 ESP Fit Center 843 is at -1.101791 -4.112328 0.539148 ESP Fit Center 844 is at -0.066240 -3.875970 0.539148 ESP Fit Center 845 is at -4.891638 -0.027844 -0.485519 ESP Fit Center 846 is at -4.891638 -1.090026 -0.485519 ESP Fit Center 847 is at -0.066240 -3.875970 -0.485519 ESP Fit Center 848 is at -4.642756 -0.558935 -1.468680 ESP Fit Center 849 is at -0.356150 -3.673336 -1.468680 ESP Fit Center 850 is at 0.556725 -3.208203 -1.468680 ESP Fit Center 851 is at 0.555744 -2.482759 -2.330684 ESP Fit Center 852 is at -3.235549 -0.010597 -3.001698 ESP Fit Center 853 is at -0.559556 -2.329358 -3.001698 ESP Fit Center 854 is at 0.269257 -1.611188 -3.001698 ESP Fit Center 855 is at -0.353844 -0.558935 -3.427360 ESP Fit Center 856 is at -0.860962 0.319420 -3.427360 ESP Fit Center 857 is at -1.875199 0.319420 -3.427360 ESP Fit Center 858 is at -2.382318 -0.558935 -3.427360 ESP Fit Center 859 is at -0.860962 -1.437290 -3.427360 ESP Fit Center 860 is at -1.368081 -0.558935 -3.573186 ESP Fit Center 861 is at 1.788536 -0.000896 3.599870 ESP Fit Center 862 is at 2.295655 0.877459 3.454045 ESP Fit Center 863 is at 1.281417 0.877459 3.454045 ESP Fit Center 864 is at 0.774299 -0.000896 3.454045 ESP Fit Center 865 is at 3.425874 1.051357 3.028383 ESP Fit Center 866 is at 4.302134 1.040270 2.357369 ESP Fit Center 867 is at 3.712360 1.922928 2.357369 ESP Fit Center 868 is at 5.063211 -0.000896 1.495364 ESP Fit Center 869 is at 4.902937 1.011034 1.495364 ESP Fit Center 870 is at 4.437804 1.923909 1.495364 ESP Fit Center 871 is at 5.351893 -0.000896 0.512204 ESP Fit Center 872 is at 5.193583 1.049422 0.512204 ESP Fit Center 873 is at 4.732720 2.006414 0.512204 ESP Fit Center 874 is at 0.995614 -3.474913 0.512204 ESP Fit Center 875 is at 5.193583 -1.051214 0.512204 ESP Fit Center 876 is at 5.351893 -0.000896 -0.512463 ESP Fit Center 877 is at 5.193583 1.049422 -0.512463 ESP Fit Center 878 is at 4.732720 2.006414 -0.512463 ESP Fit Center 879 is at 4.010253 2.785049 -0.512463 ESP Fit Center 880 is at 0.995614 -3.474913 -0.512463 ESP Fit Center 881 is at 2.054826 -3.554290 -0.512463 ESP Fit Center 882 is at 3.090377 -3.317932 -0.512463 ESP Fit Center 883 is at 4.010253 -2.786841 -0.512463 ESP Fit Center 884 is at 4.732720 -2.008207 -0.512463 ESP Fit Center 885 is at 5.193583 -1.051214 -0.512463 ESP Fit Center 886 is at 4.437804 1.923909 -1.495624 ESP Fit Center 887 is at 3.713342 2.648372 -1.495624 ESP Fit Center 888 is at 2.800466 3.113505 -1.495624 ESP Fit Center 889 is at 0.776606 -3.115297 -1.495624 ESP Fit Center 890 is at 1.788536 -3.275571 -1.495624 ESP Fit Center 891 is at 2.800466 -3.115297 -1.495624 ESP Fit Center 892 is at 3.713342 -2.650164 -1.495624 ESP Fit Center 893 is at 1.788536 2.719802 -2.357628 ESP Fit Center 894 is at 0.747370 2.512701 -2.357628 ESP Fit Center 895 is at 0.747370 -2.514494 -2.357628 ESP Fit Center 896 is at 1.788536 -2.721595 -2.357628 ESP Fit Center 897 is at 0.513976 1.470024 -3.028642 ESP Fit Center 898 is at 0.513976 -1.471817 -3.028642 Entering OneElI... OneElI was handed 6265024 working-precision words. Calculate electrostatic properties NBasis = 164 MinDer = 0 MaxDer = 0 NGrid = 898 NMatD = 1 Requested accuracy = 0.1000D-05 PrsmSu: NPrtUS= 1 ThrOK=F PRISM was handed 6163786 working-precision words and 761 shell-pairs 885 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00166 RRMS= 0.00442: Charge= -3.00000 Dipole= -5.1696 4.1812 -0.4667 Tot= 6.6652 1 1 C 0.250782 2 H -0.097653 3 H 0.077830 4 H -0.068488 5 O -0.595688 6 O -0.878271 7 O -0.953980 8 O -0.934543 9 O -0.952939 10 O -0.550634 11 O -0.979099 12 P 1.309549 13 P 1.373135 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -15.093866 2 Atom -1.516600 3 Atom -1.541621 4 Atom -1.529234 5 Atom -22.751470 6 Atom -22.855956 7 Atom -22.900591 8 Atom -22.852445 9 Atom -22.894502 10 Atom -22.804735 11 Atom -22.899713 12 Atom -54.479701 13 Atom -54.534129 14 Fit -0.332130 15 Fit -0.342557 16 Fit -0.333607 17 Fit -0.380484 18 Fit -0.400869 19 Fit -0.332797 20 Fit -0.294200 21 Fit -0.286471 22 Fit -0.307309 23 Fit -0.323184 24 Fit -0.286904 25 Fit -0.279009 26 Fit -0.298470 27 Fit -0.353326 28 Fit -0.350201 29 Fit -0.299891 30 Fit -0.297627 31 Fit -0.354528 32 Fit -0.327885 33 Fit -0.420555 34 Fit -0.382649 35 Fit -0.492264 36 Fit -0.353883 37 Fit -0.426187 38 Fit -0.455183 39 Fit -0.344076 40 Fit -0.377412 41 Fit -0.316500 42 Fit -0.306177 43 Fit -0.361121 44 Fit -0.431576 45 Fit -0.305109 46 Fit -0.291900 47 Fit -0.304512 48 Fit -0.349676 49 Fit -0.306337 50 Fit -0.319886 51 Fit -0.370721 52 Fit -0.400675 53 Fit -0.365615 54 Fit -0.390440 55 Fit -0.365861 56 Fit -0.389781 57 Fit -0.437433 58 Fit -0.433835 59 Fit -0.394837 60 Fit -0.378288 61 Fit -0.395119 62 Fit -0.433683 63 Fit -0.408388 64 Fit -0.414074 65 Fit -0.444413 66 Fit -0.431440 67 Fit -0.410458 68 Fit -0.403079 69 Fit -0.410294 70 Fit -0.428867 71 Fit -0.492587 72 Fit -0.479489 73 Fit -0.446398 74 Fit -0.421965 75 Fit -0.410106 76 Fit -0.407647 77 Fit -0.413221 78 Fit -0.423370 79 Fit -0.440361 80 Fit -0.471348 81 Fit -0.422498 82 Fit -0.422694 83 Fit -0.433124 84 Fit -0.444297 85 Fit -0.447550 86 Fit -0.431963 87 Fit -0.456445 88 Fit -0.479778 89 Fit -0.477171 90 Fit -0.448869 91 Fit -0.427932 92 Fit -0.429691 93 Fit -0.449479 94 Fit -0.482549 95 Fit -0.447388 96 Fit -0.426288 97 Fit -0.421320 98 Fit -0.440514 99 Fit -0.505406 100 Fit -0.471214 101 Fit -0.445403 102 Fit -0.432971 103 Fit -0.432566 104 Fit -0.476070 105 Fit -0.459103 106 Fit -0.458912 107 Fit -0.426495 108 Fit -0.417454 109 Fit -0.420219 110 Fit -0.435178 111 Fit -0.428718 112 Fit -0.409826 113 Fit -0.400179 114 Fit -0.400599 115 Fit -0.412743 116 Fit -0.436373 117 Fit -0.428185 118 Fit -0.404340 119 Fit -0.394357 120 Fit -0.399128 121 Fit -0.419677 122 Fit -0.454409 123 Fit -0.451986 124 Fit -0.432287 125 Fit -0.408904 126 Fit -0.404347 127 Fit -0.424722 128 Fit -0.424334 129 Fit -0.463604 130 Fit -0.458520 131 Fit -0.435730 132 Fit -0.442049 133 Fit -0.475259 134 Fit -0.454037 135 Fit -0.431064 136 Fit -0.420165 137 Fit -0.423684 138 Fit -0.437193 139 Fit -0.424293 140 Fit -0.420301 141 Fit -0.453196 142 Fit -0.437868 143 Fit -0.436847 144 Fit -0.474971 145 Fit -0.466432 146 Fit -0.475744 147 Fit -0.487254 148 Fit -0.478931 149 Fit -0.435377 150 Fit -0.438188 151 Fit -0.456362 152 Fit -0.476758 153 Fit -0.460887 154 Fit -0.444712 155 Fit -0.420113 156 Fit -0.424911 157 Fit -0.440468 158 Fit -0.459157 159 Fit -0.475726 160 Fit -0.496341 161 Fit -0.490724 162 Fit -0.463427 163 Fit -0.442063 164 Fit -0.426909 165 Fit -0.416775 166 Fit -0.424615 167 Fit -0.442200 168 Fit -0.454982 169 Fit -0.445499 170 Fit -0.425958 171 Fit -0.428309 172 Fit -0.438833 173 Fit -0.445831 174 Fit -0.498575 175 Fit -0.410063 176 Fit -0.408723 177 Fit -0.432622 178 Fit -0.427103 179 Fit -0.460016 180 Fit -0.423500 181 Fit -0.448680 182 Fit -0.442689 183 Fit -0.494566 184 Fit -0.447773 185 Fit -0.430400 186 Fit -0.421450 187 Fit -0.449205 188 Fit -0.439630 189 Fit -0.455967 190 Fit -0.472234 191 Fit -0.470862 192 Fit -0.475623 193 Fit -0.465607 194 Fit -0.468435 195 Fit -0.459930 196 Fit -0.476474 197 Fit -0.407847 198 Fit -0.324695 199 Fit -0.340872 200 Fit -0.303374 201 Fit -0.289650 202 Fit -0.338862 203 Fit -0.307335 204 Fit -0.367802 205 Fit -0.388251 206 Fit -0.296000 207 Fit -0.281994 208 Fit -0.339268 209 Fit -0.295352 210 Fit -0.273454 211 Fit -0.269311 212 Fit -0.281722 213 Fit -0.318009 214 Fit -0.282956 215 Fit -0.269976 216 Fit -0.277714 217 Fit -0.308927 218 Fit -0.339625 219 Fit -0.298970 220 Fit -0.285993 221 Fit -0.310105 222 Fit -0.319399 223 Fit -0.387194 224 Fit -0.355397 225 Fit -0.367972 226 Fit -0.335686 227 Fit -0.365706 228 Fit -0.316732 229 Fit -0.297165 230 Fit -0.317229 231 Fit -0.377904 232 Fit -0.301316 233 Fit -0.283016 234 Fit -0.285521 235 Fit -0.310557 236 Fit -0.368280 237 Fit -0.284281 238 Fit -0.291492 239 Fit -0.317501 240 Fit -0.369748 241 Fit -0.355715 242 Fit -0.350591 243 Fit -0.379134 244 Fit -0.343856 245 Fit -0.363573 246 Fit -0.409974 247 Fit -0.374710 248 Fit -0.357110 249 Fit -0.370014 250 Fit -0.405944 251 Fit -0.383826 252 Fit -0.383190 253 Fit -0.409676 254 Fit -0.398219 255 Fit -0.379026 256 Fit -0.371827 257 Fit -0.378285 258 Fit -0.395588 259 Fit -0.455530 260 Fit -0.443027 261 Fit -0.412276 262 Fit -0.388095 263 Fit -0.375569 264 Fit -0.372440 265 Fit -0.377048 266 Fit -0.387372 267 Fit -0.405604 268 Fit -0.435453 269 Fit -0.387023 270 Fit -0.382504 271 Fit -0.385510 272 Fit -0.393968 273 Fit -0.403231 274 Fit -0.413443 275 Fit -0.398389 276 Fit -0.420362 277 Fit -0.442904 278 Fit -0.441331 279 Fit -0.415004 280 Fit -0.395703 281 Fit -0.393720 282 Fit -0.413591 283 Fit -0.447869 284 Fit -0.412331 285 Fit -0.392018 286 Fit -0.386542 287 Fit -0.398925 288 Fit -0.458949 289 Fit -0.423559 290 Fit -0.401381 291 Fit -0.391291 292 Fit -0.391148 293 Fit -0.416912 294 Fit -0.437672 295 Fit -0.415032 296 Fit -0.405866 297 Fit -0.407324 298 Fit -0.436315 299 Fit -0.393988 300 Fit -0.396321 301 Fit -0.391265 302 Fit -0.377472 303 Fit -0.372408 304 Fit -0.376484 305 Fit -0.390712 306 Fit -0.416865 307 Fit -0.381889 308 Fit -0.367729 309 Fit -0.362930 310 Fit -0.367516 311 Fit -0.382482 312 Fit -0.409631 313 Fit -0.395100 314 Fit -0.372005 315 Fit -0.363407 316 Fit -0.368357 317 Fit -0.387821 318 Fit -0.422291 319 Fit -0.419886 320 Fit -0.400242 321 Fit -0.378250 322 Fit -0.374756 323 Fit -0.393447 324 Fit -0.393264 325 Fit -0.431231 326 Fit -0.425961 327 Fit -0.404498 328 Fit -0.411806 329 Fit -0.444566 330 Fit -0.397811 331 Fit -0.388558 332 Fit -0.394095 333 Fit -0.400666 334 Fit -0.388196 335 Fit -0.384447 336 Fit -0.389979 337 Fit -0.411150 338 Fit -0.396386 339 Fit -0.391353 340 Fit -0.411374 341 Fit -0.411871 342 Fit -0.448162 343 Fit -0.451997 344 Fit -0.461874 345 Fit -0.453919 346 Fit -0.411015 347 Fit -0.423378 348 Fit -0.392113 349 Fit -0.394790 350 Fit -0.407706 351 Fit -0.429308 352 Fit -0.427800 353 Fit -0.410956 354 Fit -0.398300 355 Fit -0.382777 356 Fit -0.386928 357 Fit -0.400352 358 Fit -0.418330 359 Fit -0.437462 360 Fit -0.455180 361 Fit -0.449232 362 Fit -0.423906 363 Fit -0.402615 364 Fit -0.388588 365 Fit -0.383094 366 Fit -0.389641 367 Fit -0.405457 368 Fit -0.417255 369 Fit -0.408683 370 Fit -0.391178 371 Fit -0.394165 372 Fit -0.473899 373 Fit -0.397053 374 Fit -0.401738 375 Fit -0.402220 376 Fit -0.399699 377 Fit -0.409246 378 Fit -0.452632 379 Fit -0.376155 380 Fit -0.384591 381 Fit -0.403417 382 Fit -0.417904 383 Fit -0.382996 384 Fit -0.426531 385 Fit -0.399260 386 Fit -0.436263 387 Fit -0.419800 388 Fit -0.430777 389 Fit -0.414010 390 Fit -0.441468 391 Fit -0.454224 392 Fit -0.463341 393 Fit -0.421303 394 Fit -0.411378 395 Fit -0.399995 396 Fit -0.396942 397 Fit -0.389562 398 Fit -0.407307 399 Fit -0.406961 400 Fit -0.400628 401 Fit -0.408078 402 Fit -0.448409 403 Fit -0.437019 404 Fit -0.437231 405 Fit -0.431734 406 Fit -0.419544 407 Fit -0.432066 408 Fit -0.435529 409 Fit -0.437839 410 Fit -0.435721 411 Fit -0.437602 412 Fit -0.437681 413 Fit -0.392988 414 Fit -0.316082 415 Fit -0.331512 416 Fit -0.293009 417 Fit -0.278215 418 Fit -0.300673 419 Fit -0.292101 420 Fit -0.322257 421 Fit -0.353844 422 Fit -0.373582 423 Fit -0.273571 424 Fit -0.292203 425 Fit -0.267102 426 Fit -0.258552 427 Fit -0.264258 428 Fit -0.285450 429 Fit -0.315353 430 Fit -0.278426 431 Fit -0.261472 432 Fit -0.262109 433 Fit -0.280885 434 Fit -0.333213 435 Fit -0.289927 436 Fit -0.276065 437 Fit -0.300311 438 Fit -0.310580 439 Fit -0.374296 440 Fit -0.351628 441 Fit -0.364590 442 Fit -0.326529 443 Fit -0.359228 444 Fit -0.307490 445 Fit -0.286946 446 Fit -0.307144 447 Fit -0.297942 448 Fit -0.275466 449 Fit -0.271470 450 Fit -0.285211 451 Fit -0.321580 452 Fit -0.274128 453 Fit -0.275410 454 Fit -0.291563 455 Fit -0.327545 456 Fit -0.346556 457 Fit -0.321592 458 Fit -0.339895 459 Fit -0.320851 460 Fit -0.329854 461 Fit -0.357075 462 Fit -0.393281 463 Fit -0.355844 464 Fit -0.336049 465 Fit -0.347617 466 Fit -0.362903 467 Fit -0.357466 468 Fit -0.385317 469 Fit -0.373210 470 Fit -0.353094 471 Fit -0.345527 472 Fit -0.352006 473 Fit -0.370121 474 Fit -0.437326 475 Fit -0.425464 476 Fit -0.394812 477 Fit -0.368131 478 Fit -0.352684 479 Fit -0.346067 480 Fit -0.346807 481 Fit -0.353340 482 Fit -0.365057 483 Fit -0.385658 484 Fit -0.417319 485 Fit -0.357375 486 Fit -0.356465 487 Fit -0.362048 488 Fit -0.371048 489 Fit -0.385203 490 Fit -0.369554 491 Fit -0.391806 492 Fit -0.416186 493 Fit -0.415782 494 Fit -0.387590 495 Fit -0.367437 496 Fit -0.364679 497 Fit -0.382433 498 Fit -0.452420 499 Fit -0.407848 500 Fit -0.377627 501 Fit -0.361820 502 Fit -0.358083 503 Fit -0.369906 504 Fit -0.420660 505 Fit -0.388545 506 Fit -0.369978 507 Fit -0.361992 508 Fit -0.362396 509 Fit -0.402951 510 Fit -0.383609 511 Fit -0.376429 512 Fit -0.378645 513 Fit -0.366953 514 Fit -0.356632 515 Fit -0.347237 516 Fit -0.345957 517 Fit -0.353113 518 Fit -0.370224 519 Fit -0.366079 520 Fit -0.346554 521 Fit -0.337775 522 Fit -0.336974 523 Fit -0.344440 524 Fit -0.361547 525 Fit -0.391661 526 Fit -0.353713 527 Fit -0.339794 528 Fit -0.337308 529 Fit -0.346138 530 Fit -0.367648 531 Fit -0.404021 532 Fit -0.397214 533 Fit -0.374929 534 Fit -0.351747 535 Fit -0.348528 536 Fit -0.368031 537 Fit -0.367637 538 Fit -0.403998 539 Fit -0.397901 540 Fit -0.376106 541 Fit -0.384687 542 Fit -0.420784 543 Fit -0.370578 544 Fit -0.360887 545 Fit -0.363732 546 Fit -0.381100 547 Fit -0.373372 548 Fit -0.360767 549 Fit -0.356540 550 Fit -0.360923 551 Fit -0.369116 552 Fit -0.363417 553 Fit -0.366986 554 Fit -0.384861 555 Fit -0.383128 556 Fit -0.426545 557 Fit -0.430366 558 Fit -0.362961 559 Fit -0.365161 560 Fit -0.376249 561 Fit -0.395890 562 Fit -0.395844 563 Fit -0.379833 564 Fit -0.368405 565 Fit -0.354009 566 Fit -0.357233 567 Fit -0.368409 568 Fit -0.384933 569 Fit -0.403823 570 Fit -0.433520 571 Fit -0.415389 572 Fit -0.389710 573 Fit -0.370861 574 Fit -0.358890 575 Fit -0.354748 576 Fit -0.361133 577 Fit -0.377366 578 Fit -0.390066 579 Fit -0.380989 580 Fit -0.362886 581 Fit -0.366034 582 Fit -0.373038 583 Fit -0.373423 584 Fit -0.377010 585 Fit -0.394236 586 Fit -0.354724 587 Fit -0.351580 588 Fit -0.355173 589 Fit -0.363233 590 Fit -0.370172 591 Fit -0.371948 592 Fit -0.371761 593 Fit -0.379987 594 Fit -0.410910 595 Fit -0.350932 596 Fit -0.351602 597 Fit -0.388075 598 Fit -0.418022 599 Fit -0.358594 600 Fit -0.413121 601 Fit -0.376124 602 Fit -0.407925 603 Fit -0.393511 604 Fit -0.398979 605 Fit -0.386079 606 Fit -0.416786 607 Fit -0.405327 608 Fit -0.418325 609 Fit -0.431946 610 Fit -0.389497 611 Fit -0.373510 612 Fit -0.369292 613 Fit -0.362636 614 Fit -0.371956 615 Fit -0.367513 616 Fit -0.362731 617 Fit -0.368293 618 Fit -0.426269 619 Fit -0.379289 620 Fit -0.377897 621 Fit -0.378385 622 Fit -0.386762 623 Fit -0.406954 624 Fit -0.398959 625 Fit -0.397050 626 Fit -0.394280 627 Fit -0.396422 628 Fit -0.397902 629 Fit -0.400996 630 Fit -0.427920 631 Fit -0.407573 632 Fit -0.410588 633 Fit -0.376820 634 Fit -0.356835 635 Fit -0.306840 636 Fit -0.328574 637 Fit -0.289076 638 Fit -0.271123 639 Fit -0.295134 640 Fit -0.271425 641 Fit -0.261661 642 Fit -0.261759 643 Fit -0.270738 644 Fit -0.290460 645 Fit -0.337870 646 Fit -0.271642 647 Fit -0.292237 648 Fit -0.297401 649 Fit -0.339965 650 Fit -0.358286 651 Fit -0.265896 652 Fit -0.253824 653 Fit -0.254655 654 Fit -0.285989 655 Fit -0.260122 656 Fit -0.248797 657 Fit -0.249516 658 Fit -0.262374 659 Fit -0.304876 660 Fit -0.270867 661 Fit -0.254942 662 Fit -0.255295 663 Fit -0.272426 664 Fit -0.322046 665 Fit -0.283156 666 Fit -0.270344 667 Fit -0.291618 668 Fit -0.301803 669 Fit -0.342094 670 Fit -0.317086 671 Fit -0.345793 672 Fit -0.299868 673 Fit -0.281106 674 Fit -0.299177 675 Fit -0.289341 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