Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039144/Gau-71018.inp" -scrdir="/home/scan-user-1/run/10039144/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 71019. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.373368.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.45918 1.18638 -0.55436 S 1.98371 -0.16875 -0.60357 O 3.25488 -0.6512 -0.16747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4539 estimate D2E/DX2 ! ! R2 R(2,3) 1.4279 estimate D2E/DX2 ! ! A1 A(1,2,3) 128.7378 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.459180 1.186383 -0.554360 2 16 0 1.983713 -0.168748 -0.603568 3 8 0 3.254882 -0.651198 -0.167467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.453938 0.000000 3 O 2.598256 1.427870 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.298779 -0.341831 0.000000 2 16 0 0.000000 0.311705 0.000000 3 8 0 -1.298779 -0.281579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3713846 9.3598936 8.3943213 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.454336238012 -0.645967504067 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.589037492969 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.454336238012 -0.532107481870 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 53.9693651337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 11 Cut=1.00D-07 Err=7.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.973801997212E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.18797 -1.10125 -0.75436 -0.56002 -0.55773 Alpha occ. eigenvalues -- -0.54059 -0.44449 -0.44265 -0.37102 Alpha virt. eigenvalues -- -0.03551 0.00918 0.07840 0.25614 0.26919 Alpha virt. eigenvalues -- 0.27330 0.27796 0.31232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18797 -1.10125 -0.75436 -0.56002 -0.55773 1 1 O 1S 0.37548 0.64474 -0.51940 0.00000 0.33853 2 1PX -0.22008 -0.18001 -0.25175 0.00000 0.46548 3 1PY 0.07457 0.11169 0.14044 0.00000 -0.29170 4 1PZ 0.00000 0.00000 0.00000 0.52360 0.00000 5 2 S 1S 0.62228 0.07728 0.53628 0.00000 0.01172 6 1PX -0.06587 0.46903 0.00713 0.00000 -0.38506 7 1PY -0.23310 -0.03716 0.07367 0.00000 0.07508 8 1PZ 0.00000 0.00000 0.00000 0.61319 0.00000 9 1D 0 -0.06590 -0.00620 0.00910 0.00000 -0.00176 10 1D+1 0.00000 0.00000 0.00000 -0.01359 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.05316 0.00000 12 1D+2 0.07754 0.00398 -0.00803 0.00000 0.01787 13 1D-2 0.01032 -0.08555 -0.00144 0.00000 0.07154 14 3 O 1S 0.51877 -0.53191 -0.51663 0.00000 -0.31899 15 1PX 0.26716 -0.11972 0.26303 0.00000 0.41095 16 1PY 0.09029 -0.08635 0.13344 0.00000 0.39181 17 1PZ 0.00000 0.00000 0.00000 0.58893 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54059 -0.44449 -0.44265 -0.37102 -0.03551 1 1 O 1S 0.05684 0.00000 0.00630 0.02642 0.00000 2 1PX 0.23605 0.00000 0.46078 0.28425 0.00000 3 1PY 0.48802 0.00000 0.55168 -0.42734 0.00000 4 1PZ 0.00000 0.71950 0.00000 0.00000 -0.42824 5 2 S 1S 0.15816 0.00000 0.00870 0.48909 0.00000 6 1PX 0.05117 0.00000 0.08306 0.00017 0.00000 7 1PY 0.53371 0.00000 0.02701 0.33648 0.00000 8 1PZ 0.00000 0.02685 0.00000 0.00000 0.78810 9 1D 0 -0.01299 0.00000 0.00021 0.17970 0.00000 10 1D+1 0.00000 0.20412 0.00000 0.00000 0.00846 11 1D-1 0.00000 -0.00376 0.00000 0.00000 0.10005 12 1D+2 0.12061 0.00000 0.00722 -0.30322 0.00000 13 1D-2 -0.02528 0.00000 0.19903 0.00873 0.00000 14 3 O 1S 0.13377 0.00000 0.00246 0.02254 0.00000 15 1PX -0.36793 0.00000 0.40282 -0.30299 0.00000 16 1PY 0.47095 0.00000 -0.52311 -0.40845 0.00000 17 1PZ 0.00000 -0.66327 0.00000 0.00000 -0.43061 11 12 13 14 15 V V V V V Eigenvalues -- 0.00918 0.07840 0.25614 0.26919 0.27330 1 1 O 1S 0.10493 -0.17365 -0.06401 0.00000 0.04665 2 1PX -0.40089 0.21855 0.13567 0.00000 -0.13393 3 1PY -0.15288 -0.29471 -0.20005 0.00000 0.03241 4 1PZ 0.00000 0.00000 0.00000 0.07299 0.00000 5 2 S 1S -0.18494 0.00495 0.12274 0.00000 -0.07351 6 1PX 0.02737 0.75362 -0.00335 0.00000 -0.00031 7 1PY 0.72647 -0.02580 -0.01274 0.00000 0.07645 8 1PZ 0.00000 0.00000 0.00000 -0.04647 0.00000 9 1D 0 -0.19848 -0.00221 -0.12811 0.00000 0.95219 10 1D+1 0.00000 0.00000 0.00000 0.00527 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99354 0.00000 12 1D+2 0.07113 0.02168 0.91501 0.00000 0.20371 13 1D-2 0.01024 0.33760 -0.06213 0.00000 0.01615 14 3 O 1S 0.11562 0.17495 -0.06799 0.00000 0.04715 15 1PX 0.39700 0.20266 -0.13353 0.00000 0.12733 16 1PY -0.16327 0.28365 -0.20560 0.00000 0.02705 17 1PZ 0.00000 0.00000 0.00000 0.07329 0.00000 16 17 V V Eigenvalues -- 0.27796 0.31232 1 1 O 1S 0.00000 0.08686 2 1PX 0.00000 -0.21319 3 1PY 0.00000 0.02661 4 1PZ -0.13947 0.00000 5 2 S 1S 0.00000 0.00786 6 1PX 0.00000 -0.22164 7 1PY 0.00000 -0.00177 8 1PZ -0.00365 0.00000 9 1D 0 0.00000 -0.02440 10 1D+1 0.97880 0.00000 11 1D-1 -0.00617 0.00000 12 1D+2 0.00000 0.05275 13 1D-2 0.00000 0.91045 14 3 O 1S 0.00000 -0.10030 15 1PX 0.00000 -0.23250 16 1PY 0.00000 -0.02622 17 1PZ 0.14983 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.89003 2 1PX 0.22694 1.41946 3 1PY -0.10353 0.08055 1.69598 4 1PZ 0.00000 0.00000 0.00000 1.58366 5 2 S 1S 0.06174 -0.20009 -0.00018 0.00000 1.89048 6 1PX 0.29409 -0.40113 0.46305 0.00000 0.00693 7 1PY -0.16988 0.61693 0.19696 0.00000 0.28336 8 1PZ 0.00000 0.00000 0.00000 0.68076 0.00000 9 1D 0 -0.06011 0.12124 -0.17368 0.00000 0.09842 10 1D+1 0.00000 0.00000 0.00000 0.27950 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.06108 0.00000 12 1D+2 0.08158 -0.12367 0.38462 0.00000 -0.16939 13 1D-2 -0.05253 0.27002 0.12775 0.00000 0.00376 14 3 O 1S 0.04082 0.00454 0.11355 0.00000 0.06623 15 1PX -0.00152 0.20093 0.19154 0.00000 0.20000 16 1PY 0.10849 -0.20304 0.03465 0.00000 -0.00834 17 1PZ 0.00000 0.00000 0.00000 -0.33772 0.00000 6 7 8 9 10 6 1PX 0.76435 7 1PY -0.00170 0.93114 8 1PZ 0.00000 0.00000 0.75344 9 1D 0 0.00311 0.13933 0.00000 0.07386 10 1D+1 0.00000 0.00000 -0.00571 0.00000 0.08370 11 1D-1 0.00000 0.00000 -0.06540 0.00000 -0.00009 12 1D+2 -0.00692 -0.10987 0.00000 -0.12259 0.00000 13 1D-2 -0.10624 0.00172 0.00000 0.00330 0.00000 14 3 O 1S -0.31491 -0.16825 0.00000 -0.06544 0.00000 15 1PX -0.43107 -0.59005 0.00000 -0.12955 0.00000 16 1PY -0.43159 0.24239 0.00000 -0.16904 0.00000 17 1PZ 0.00000 0.00000 0.68663 0.00000 -0.28678 11 12 13 14 15 11 1D-1 0.00568 12 1D+2 0.00000 0.22590 13 1D-2 0.00000 -0.00502 0.10574 14 3 O 1S 0.00000 0.09176 0.05217 1.87824 15 1PX 0.00000 0.15175 0.25769 -0.23952 1.42643 16 1PY 0.00000 0.37892 -0.16685 -0.09727 -0.05933 17 1PZ -0.05763 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.69839 17 1PZ 0.00000 1.57352 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.89003 2 1PX 0.00000 1.41946 3 1PY 0.00000 0.00000 1.69598 4 1PZ 0.00000 0.00000 0.00000 1.58366 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.89048 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.76435 7 1PY 0.00000 0.93114 8 1PZ 0.00000 0.00000 0.75344 9 1D 0 0.00000 0.00000 0.00000 0.07386 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08370 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00568 12 1D+2 0.00000 0.22590 13 1D-2 0.00000 0.00000 0.10574 14 3 O 1S 0.00000 0.00000 0.00000 1.87824 15 1PX 0.00000 0.00000 0.00000 0.00000 1.42643 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.69839 17 1PZ 0.00000 1.57352 Gross orbital populations: 1 1 1 O 1S 1.89003 2 1PX 1.41946 3 1PY 1.69598 4 1PZ 1.58366 5 2 S 1S 1.89048 6 1PX 0.76435 7 1PY 0.93114 8 1PZ 0.75344 9 1D 0 0.07386 10 1D+1 0.08370 11 1D-1 0.00568 12 1D+2 0.22590 13 1D-2 0.10574 14 3 O 1S 1.87824 15 1PX 1.42643 16 1PY 1.69839 17 1PZ 1.57352 Condensed to atoms (all electrons): 1 2 3 1 O 6.589130 0.000000 0.000000 2 S 0.000000 4.834302 0.000000 3 O 0.000000 0.000000 6.576568 Mulliken charges: 1 1 O -0.589130 2 S 1.165698 3 O -0.576568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.589130 2 S 1.165698 3 O -0.576568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0755 Y= 2.7322 Z= 0.0000 Tot= 2.7333 N-N= 5.396936513371D+01 E-N=-8.866762468525D+01 KE=-7.545696698539D+00 Symmetry A' KE=-6.467548509810D+00 Symmetry A" KE=-1.078148188729D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187974 -0.838277 2 O -1.101252 -0.803533 3 O -0.754356 -0.545506 4 O -0.560024 -0.322843 5 O -0.557731 -0.322400 6 O -0.540592 -0.315442 7 O -0.444490 -0.216231 8 O -0.442649 -0.212081 9 O -0.371018 -0.196535 10 V -0.035513 -0.075494 11 V 0.009179 -0.027849 12 V 0.078401 0.018602 13 V 0.256144 0.000919 14 V 0.269190 -0.062119 15 V 0.273303 -0.042214 16 V 0.277956 -0.045592 17 V 0.312325 0.021332 Total kinetic energy from orbitals=-7.545696698539D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010555755 -0.035320352 -0.002585899 2 16 0.002395523 0.033726475 0.007687523 3 8 -0.012951278 0.001593877 -0.005101624 ------------------------------------------------------------------- Cartesian Forces: Max 0.035320352 RMS 0.017525386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036815727 RMS 0.023226328 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.94202 R2 0.00000 1.06540 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.94202 1.06540 RFO step: Lambda=-1.91673276D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02640021 RMS(Int)= 0.00039349 Iteration 2 RMS(Cart)= 0.00046902 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.51D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74755 -0.03682 0.00000 -0.03900 -0.03900 2.70854 R2 2.69828 -0.01363 0.00000 -0.01277 -0.01277 2.68552 A1 2.24690 0.00879 0.00000 0.03490 0.03490 2.28180 Item Value Threshold Converged? Maximum Force 0.036816 0.000450 NO RMS Force 0.023226 0.000300 NO Maximum Displacement 0.030969 0.001800 NO RMS Displacement 0.026339 0.001200 NO Predicted change in Energy=-9.611478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.455608 1.176206 -0.557872 2 16 0 1.992022 -0.152360 -0.596844 3 8 0 3.250145 -0.657409 -0.170679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.433299 0.000000 3 O 2.594692 1.421114 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.297264 -0.312044 0.000000 2 16 0 0.000000 0.297426 0.000000 3 8 0 -1.297264 -0.282808 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 89.3303855 9.3861448 8.4936933 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.1029429731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005371 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=2.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.989259790829E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9870 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005030404 -0.019541414 -0.001769379 2 16 0.003405464 0.019174629 0.005225431 3 8 -0.008435868 0.000366785 -0.003456051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019541414 RMS 0.010000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020044239 RMS 0.013402998 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-03 DEPred=-9.61D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 5.0454D-01 1.6162D-01 Trust test= 1.61D+00 RLast= 5.39D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.61144 R2 -0.14966 1.00187 A1 0.14800 0.05622 0.21120 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15019 0.62165 1.05269 RFO step: Lambda=-1.64210665D-04 EMin= 1.50185338D-01 Quartic linear search produced a step of 1.46201. Iteration 1 RMS(Cart)= 0.05332379 RMS(Int)= 0.00178234 Iteration 2 RMS(Cart)= 0.00199054 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.74D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70854 -0.02004 -0.05702 0.00204 -0.05498 2.65356 R2 2.68552 -0.00864 -0.01867 -0.00218 -0.02085 2.66467 A1 2.28180 0.00791 0.05103 0.02629 0.07732 2.35912 Item Value Threshold Converged? Maximum Force 0.020044 0.000450 NO RMS Force 0.013403 0.000300 NO Maximum Displacement 0.058506 0.001800 NO RMS Displacement 0.052844 0.001200 NO Predicted change in Energy=-1.011881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.442618 1.162271 -0.566067 2 16 0 2.011570 -0.121400 -0.582530 3 8 0 3.243587 -0.674434 -0.176798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404204 0.000000 3 O 2.601635 1.410082 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.300795 -0.260590 0.000000 2 16 0 0.000000 0.268297 0.000000 3 8 0 -1.300795 -0.276004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 109.7690666 9.3362226 8.6043907 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2777018534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 -0.007853 Ang= -0.90 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=4.11D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.999653059625E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003252438 0.003198519 -0.000726478 2 16 0.005266159 -0.002190745 0.001768593 3 8 -0.002013722 -0.001007774 -0.001042115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005266159 RMS 0.002648963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004904499 RMS 0.003861937 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-03 DEPred=-1.01D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 5.0454D-01 2.9142D-01 Trust test= 1.03D+00 RLast= 9.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.76223 R2 -0.14203 0.99117 A1 0.18973 0.07609 0.19432 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12148 0.76688 1.05935 RFO step: Lambda=-1.21033319D-04 EMin= 1.21480998D-01 Quartic linear search produced a step of 0.10502. Iteration 1 RMS(Cart)= 0.02004163 RMS(Int)= 0.00023468 Iteration 2 RMS(Cart)= 0.00023334 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65356 0.00423 -0.00577 0.00324 -0.00254 2.65102 R2 2.66467 -0.00166 -0.00219 -0.00210 -0.00429 2.66038 A1 2.35912 0.00490 0.00812 0.02121 0.02933 2.38845 Item Value Threshold Converged? Maximum Force 0.004904 0.000450 NO RMS Force 0.003862 0.000300 NO Maximum Displacement 0.016642 0.001800 NO RMS Displacement 0.019958 0.001200 NO Predicted change in Energy=-7.033216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.434298 1.162174 -0.569567 2 16 0 2.019900 -0.112594 -0.577300 3 8 0 3.243577 -0.683143 -0.178528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.402861 0.000000 3 O 2.613732 1.407811 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.306849 -0.251668 0.000000 2 16 0 0.000000 0.258398 0.000000 3 8 0 -1.306849 -0.265128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 118.3398755 9.2500098 8.5794028 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2702947468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000358 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=2.50D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100073743356 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002488078 0.003104873 -0.000425306 2 16 0.003799678 -0.002610321 0.001071987 3 8 -0.001311600 -0.000494552 -0.000646681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799678 RMS 0.002129037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003857631 RMS 0.002833483 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.08D-04 DEPred=-7.03D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9250D-02 Trust test= 1.54D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.69614 R2 -0.09231 0.97541 A1 0.05952 0.11626 0.09328 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07009 0.68168 1.01307 RFO step: Lambda=-1.56714517D-05 EMin= 7.00892060D-02 Quartic linear search produced a step of 1.41053. Iteration 1 RMS(Cart)= 0.02803842 RMS(Int)= 0.00044643 Iteration 2 RMS(Cart)= 0.00043504 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65102 0.00386 -0.00358 0.00483 0.00125 2.65227 R2 2.66038 -0.00112 -0.00605 0.00014 -0.00592 2.65446 A1 2.38845 0.00282 0.04137 -0.00083 0.04054 2.42899 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.023170 0.001800 NO RMS Displacement 0.027883 0.001200 NO Predicted change in Energy=-5.564615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.422203 1.163015 -0.574460 2 16 0 2.031858 -0.101174 -0.570034 3 8 0 3.243713 -0.695404 -0.180902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.403522 0.000000 3 O 2.631826 1.404680 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315912 -0.243223 0.000000 2 16 0 0.000000 0.244884 0.000000 3 8 0 -1.315912 -0.246544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7579100 9.1232766 8.5324654 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2455471742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001811 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 5 Cut=1.00D-07 Err=3.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137049522 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000345046 0.000705228 -0.000004539 2 16 0.000673682 -0.000861213 0.000111089 3 8 -0.000328637 0.000155985 -0.000106550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861213 RMS 0.000467616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000785111 RMS 0.000503399 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -6.33D-05 DEPred=-5.56D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2295D-01 Trust test= 1.14D+00 RLast= 4.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.57438 R2 -0.08962 0.97063 A1 0.04504 0.12609 0.08623 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06216 0.56485 1.00423 RFO step: Lambda=-1.00983177D-06 EMin= 6.21640803D-02 Quartic linear search produced a step of 0.03312. Iteration 1 RMS(Cart)= 0.00056225 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65227 0.00079 0.00004 0.00129 0.00133 2.65361 R2 2.65446 -0.00038 -0.00020 -0.00006 -0.00026 2.65420 A1 2.42899 0.00001 0.00134 -0.00143 -0.00009 2.42890 Item Value Threshold Converged? Maximum Force 0.000785 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-5.718683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.422000 1.163362 -0.574476 2 16 0 2.031992 -0.101448 -0.570032 3 8 0 3.243784 -0.695477 -0.180887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404228 0.000000 3 O 2.632317 1.404544 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316158 -0.244509 0.000000 2 16 0 0.000000 0.244963 0.000000 3 8 0 -1.316158 -0.245416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6726351 9.1198783 8.5291354 Standard basis: VSTO-6G (5D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2418380411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000429 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 12 Cut=1.00D-07 Err=3.59D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.100137701347 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9869 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016388 0.000069261 0.000006874 2 16 0.000224832 -0.000189197 0.000056544 3 8 -0.000208444 0.000119936 -0.000063418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224832 RMS 0.000131871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248134 RMS 0.000151003 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.52D-07 DEPred=-5.72D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.55613 R2 0.07682 0.86398 A1 0.07435 0.12933 0.09110 ITU= 0 1 1 1 Eigenvalues --- 0.06234 0.54160 0.90727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.76833324D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16315 -0.16315 Iteration 1 RMS(Cart)= 0.00023540 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.75D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65361 0.00007 0.00022 -0.00002 0.00020 2.65380 R2 2.65420 -0.00025 -0.00004 -0.00022 -0.00026 2.65394 A1 2.42890 -0.00004 -0.00001 -0.00027 -0.00028 2.42862 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-4.580906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! A1 A(1,2,3) 139.1655 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.422000 1.163362 -0.574476 2 16 0 2.031992 -0.101448 -0.570032 3 8 0 3.243784 -0.695477 -0.180887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404228 0.000000 3 O 2.632317 1.404544 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316158 -0.244509 0.000000 2 16 0 0.000000 0.244963 0.000000 3 8 0 -1.316158 -0.245416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6726351 9.1198783 8.5291354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19669 -1.12963 -0.74432 -0.56852 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44869 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10700 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19669 -1.12963 -0.74432 -0.56852 -0.55392 1 1 O 1S 0.45053 -0.58369 0.52150 0.00000 0.08463 2 1PX -0.25219 0.16100 0.27733 0.00000 0.23029 3 1PY 0.06287 -0.07886 -0.11686 0.00000 0.51979 4 1PZ 0.00000 0.00000 0.00000 0.55653 0.00000 5 2 S 1S 0.63684 0.00126 -0.51944 0.00000 0.11756 6 1PX 0.00107 -0.49623 0.00010 0.00000 0.00120 7 1PY -0.20224 -0.00054 -0.06803 0.00000 0.55912 8 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 9 1D 0 -0.07198 -0.00012 -0.01380 0.00000 -0.01874 10 1D+1 0.00000 0.00000 0.00000 0.00017 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09855 0.00011 0.01651 0.00000 0.11602 13 1D-2 -0.00012 0.07496 -0.00001 0.00000 0.00003 14 3 O 1S 0.44826 0.58548 0.52156 0.00000 0.08703 15 1PX 0.25145 0.16200 -0.27720 0.00000 -0.23362 16 1PY 0.06272 0.07920 -0.11700 0.00000 0.51693 17 1PZ 0.00000 0.00000 0.00000 0.55575 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44869 -0.44784 -0.36034 -0.02179 1 1 O 1S 0.33400 0.00000 -0.00253 0.00908 0.00000 2 1PX 0.48801 0.00000 -0.35880 0.36862 0.00000 3 1PY -0.28350 0.00000 -0.58887 -0.34282 0.00000 4 1PZ 0.00000 -0.69081 0.00000 0.00000 -0.43265 5 2 S 1S 0.00049 0.00000 0.00006 0.51204 0.00000 6 1PX -0.37003 0.00000 -0.07136 -0.00002 0.00000 7 1PY 0.00183 0.00000 0.00031 0.29407 0.00000 8 1PZ 0.00000 0.00032 0.00000 0.00000 0.78694 9 1D 0 -0.00007 0.00000 -0.00001 0.19278 0.00000 10 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00011 11 1D-1 0.00000 -0.00006 0.00000 0.00000 0.07980 12 1D+2 0.00038 0.00000 0.00014 -0.32739 0.00000 13 1D-2 0.05394 0.00000 -0.20716 -0.00017 0.00000 14 3 O 1S -0.33334 0.00000 0.00262 0.00914 0.00000 15 1PX 0.48613 0.00000 -0.35949 -0.36839 0.00000 16 1PY 0.28748 0.00000 0.58927 -0.34307 0.00000 17 1PZ 0.00000 0.69149 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10700 0.30009 0.30764 0.31067 1 1 O 1S 0.09694 -0.19815 -0.07826 0.00000 0.05558 2 1PX -0.35134 0.25989 0.16563 0.00000 -0.13850 3 1PY -0.25286 -0.25347 -0.17503 0.00000 0.03945 4 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 5 2 S 1S -0.15768 -0.00005 0.12920 0.00000 -0.08391 6 1PX -0.00034 0.75969 0.00006 0.00000 -0.00002 7 1PY 0.74317 0.00032 -0.00822 0.00000 0.05491 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00005 -0.00886 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00020 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07376 -0.00030 0.92456 0.00000 0.09545 13 1D-2 -0.00008 0.28391 0.00091 0.00000 -0.00026 14 3 O 1S 0.09683 0.19812 -0.07819 0.00000 0.05555 15 1PX 0.35148 0.26003 -0.16560 0.00000 0.13856 16 1PY -0.25266 0.25366 -0.17497 0.00000 0.03949 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32314 0.34852 1 1 O 1S 0.00000 0.08761 2 1PX 0.00000 -0.20039 3 1PY 0.00000 -0.03085 4 1PZ -0.14943 0.00000 5 2 S 1S 0.00000 -0.00010 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00001 8 1PZ 0.00004 0.00000 9 1D 0 0.00000 0.00029 10 1D+1 0.97744 0.00000 11 1D-1 0.00020 0.00000 12 1D+2 0.00000 -0.00083 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08744 15 1PX 0.00000 -0.20016 16 1PY 0.00000 0.03080 17 1PZ 0.14931 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86890 2 1PX 0.24755 1.44449 3 1PY -0.07780 0.01061 1.67735 4 1PZ 0.00000 0.00000 0.00000 1.57390 5 2 S 1S 0.06012 -0.17685 -0.02793 0.00000 1.90281 6 1PX 0.33375 -0.46969 0.37349 0.00000 -0.00008 7 1PY -0.15135 0.53998 0.36878 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68520 0.00000 9 1D 0 -0.07884 0.16204 -0.15742 0.00000 0.11567 10 1D+1 0.00000 0.00000 0.00000 0.29204 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04924 0.00000 12 1D+2 0.11983 -0.22817 0.35322 0.00000 -0.19962 13 1D-2 -0.05054 0.22538 0.20171 0.00000 -0.00009 14 3 O 1S 0.05665 -0.02869 0.11225 0.00000 0.06007 15 1PX 0.02866 0.12484 0.22831 0.00000 0.17687 16 1PY 0.11234 -0.22814 -0.06165 0.00000 -0.02781 17 1PZ 0.00000 0.00000 0.00000 -0.33679 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00002 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 -0.00004 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00008 0.00000 0.08924 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00001 12 1D+2 0.00009 -0.10493 0.00000 -0.14522 0.00000 13 1D-2 -0.08475 -0.00003 0.00000 -0.00007 0.00000 14 3 O 1S -0.33347 -0.15144 0.00000 -0.07876 0.00000 15 1PX -0.46930 -0.54052 0.00000 -0.16193 0.00000 16 1PY -0.37409 0.36816 0.00000 -0.15751 0.00000 17 1PZ 0.00000 0.00000 0.68512 0.00000 -0.29195 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26126 13 1D-2 0.00000 0.00010 0.10289 14 3 O 1S 0.00000 0.11966 0.05062 1.86905 15 1PX 0.00000 0.22774 0.22573 -0.24740 1.44432 16 1PY 0.00000 0.35348 -0.20112 -0.07794 -0.01087 17 1PZ -0.04934 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57403 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86890 2 1PX 0.00000 1.44449 3 1PY 0.00000 0.00000 1.67735 4 1PZ 0.00000 0.00000 0.00000 1.57390 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00000 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08924 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26126 13 1D-2 0.00000 0.00000 0.10289 14 3 O 1S 0.00000 0.00000 0.00000 1.86905 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44432 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57403 Gross orbital populations: 1 1 1 O 1S 1.86890 2 1PX 1.44449 3 1PY 1.67735 4 1PZ 1.57390 5 2 S 1S 1.90281 6 1PX 0.77652 7 1PY 0.88924 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08924 11 1D-1 0.00393 12 1D+2 0.26126 13 1D-2 0.10289 14 3 O 1S 1.86905 15 1PX 1.44432 16 1PY 1.67740 17 1PZ 1.57403 Condensed to atoms (all electrons): 1 2 3 1 O 6.564636 0.000000 0.000000 2 S 0.000000 4.870563 0.000000 3 O 0.000000 0.000000 6.564801 Mulliken charges: 1 1 O -0.564636 2 S 1.129437 3 O -0.564801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564636 2 S 1.129437 3 O -0.564801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 1.9697 Z= 0.0000 Tot= 1.9697 N-N= 5.424183804112D+01 E-N=-8.904331307456D+01 KE=-7.645152998827D+00 Symmetry A' KE=-6.539286212249D+00 Symmetry A" KE=-1.105866786579D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196695 -0.852090 2 O -1.129628 -0.830133 3 O -0.744318 -0.538172 4 O -0.568518 -0.331341 5 O -0.553925 -0.325280 6 O -0.547785 -0.313907 7 O -0.448694 -0.221593 8 O -0.447837 -0.218818 9 O -0.360342 -0.191242 10 V -0.021793 -0.065379 11 V 0.007345 -0.031941 12 V 0.107004 0.051073 13 V 0.300087 0.010249 14 V 0.307642 -0.064457 15 V 0.310674 -0.036218 16 V 0.323144 -0.041369 17 V 0.348524 0.009790 Total kinetic energy from orbitals=-7.645152998827D+00 1\1\GINC-CX1-140-2-1\FOpt\RPM6\ZDO\O2S1\SCAN-USER-1\22-Oct-2017\0\\# o pt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full \\Title Card Required\\0,1\O,1.4219998527,1.1633621232,-0.5744759448\S ,2.0319915099,-0.1014484813,-0.5700323839\O,3.2437836374,-0.6954766419 ,-0.1808866713\\Version=ES64L-G09RevD.01\State=1-A'\HF=-0.1001377\RMSD =5.156e-09\RMSF=1.319e-04\Dipole=-0.4762162,-0.5302148,-0.3043056\PG=C S [SG(O2S1)]\\@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 23.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:34:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.4219998527,1.1633621232,-0.5744759448 S,0,2.0319915099,-0.1014484813,-0.5700323839 O,0,3.2437836374,-0.6954766419,-0.1808866713 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4045 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 139.1655 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.422000 1.163362 -0.574476 2 16 0 2.031992 -0.101448 -0.570032 3 8 0 3.243784 -0.695477 -0.180887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 S 1.404228 0.000000 3 O 2.632317 1.404544 0.000000 Stoichiometry O2S Framework group CS[SG(O2S)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316158 -0.244509 0.000000 2 16 0 0.000000 0.244963 0.000000 3 8 0 -1.316158 -0.245416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 131.6726351 9.1198783 8.5291354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 2.487178505574 -0.462055827803 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S2 Shell 2 SPD 6 bf 5 - 13 0.000000000000 0.462912668467 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O3 Shell 3 SP 6 bf 14 - 17 -2.487178505574 -0.463769509131 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 5 symmetry adapted cartesian basis functions of A" symmetry. There are 12 symmetry adapted basis functions of A' symmetry. There are 5 symmetry adapted basis functions of A" symmetry. 17 basis functions, 108 primitive gaussians, 18 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 54.2418380411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 17 RedAO= T EigKep= 1.41D+00 NBF= 12 5 NBsUse= 17 1.00D-06 EigRej= -1.00D+00 NBFU= 12 5 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1872476. 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(RPM6) = -0.100137701347 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 0.9869 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 17 NOA= 9 NOB= 9 NVA= 8 NVB= 8 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1855080. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=6.13D-01 Max=3.27D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=1.47D-01 Max=9.32D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=1.99D-02 Max=1.14D-01 NDo= 12 LinEq1: Iter= 3 NonCon= 12 RMS=3.57D-03 Max=1.80D-02 NDo= 12 LinEq1: Iter= 4 NonCon= 12 RMS=5.56D-04 Max=2.28D-03 NDo= 12 LinEq1: Iter= 5 NonCon= 12 RMS=6.32D-05 Max=2.95D-04 NDo= 12 LinEq1: Iter= 6 NonCon= 12 RMS=6.26D-06 Max=2.29D-05 NDo= 12 LinEq1: Iter= 7 NonCon= 12 RMS=1.40D-06 Max=6.03D-06 NDo= 12 LinEq1: Iter= 8 NonCon= 8 RMS=4.17D-07 Max=1.46D-06 NDo= 12 LinEq1: Iter= 9 NonCon= 7 RMS=7.14D-08 Max=2.81D-07 NDo= 12 LinEq1: Iter= 10 NonCon= 0 RMS=6.31D-09 Max=2.65D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 20.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.19669 -1.12963 -0.74432 -0.56852 -0.55392 Alpha occ. eigenvalues -- -0.54779 -0.44869 -0.44784 -0.36034 Alpha virt. eigenvalues -- -0.02179 0.00735 0.10700 0.30009 0.30764 Alpha virt. eigenvalues -- 0.31067 0.32314 0.34852 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19669 -1.12963 -0.74432 -0.56852 -0.55392 1 1 O 1S 0.45053 -0.58369 0.52150 0.00000 0.08463 2 1PX -0.25219 0.16100 0.27733 0.00000 0.23029 3 1PY 0.06287 -0.07886 -0.11686 0.00000 0.51979 4 1PZ 0.00000 0.00000 0.00000 0.55653 0.00000 5 2 S 1S 0.63684 0.00126 -0.51944 0.00000 0.11756 6 1PX 0.00107 -0.49623 0.00010 0.00000 0.00120 7 1PY -0.20224 -0.00054 -0.06803 0.00000 0.55912 8 1PZ 0.00000 0.00000 0.00000 0.61599 0.00000 9 1D 0 -0.07198 -0.00012 -0.01380 0.00000 -0.01874 10 1D+1 0.00000 0.00000 0.00000 0.00017 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04431 0.00000 12 1D+2 0.09855 0.00011 0.01651 0.00000 0.11602 13 1D-2 -0.00012 0.07496 -0.00001 0.00000 0.00003 14 3 O 1S 0.44826 0.58548 0.52156 0.00000 0.08703 15 1PX 0.25145 0.16200 -0.27720 0.00000 -0.23362 16 1PY 0.06272 0.07920 -0.11700 0.00000 0.51693 17 1PZ 0.00000 0.00000 0.00000 0.55575 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.54779 -0.44869 -0.44784 -0.36034 -0.02179 1 1 O 1S 0.33400 0.00000 -0.00253 0.00908 0.00000 2 1PX 0.48801 0.00000 -0.35880 0.36862 0.00000 3 1PY -0.28350 0.00000 -0.58887 -0.34282 0.00000 4 1PZ 0.00000 -0.69081 0.00000 0.00000 -0.43265 5 2 S 1S 0.00049 0.00000 0.00006 0.51204 0.00000 6 1PX -0.37003 0.00000 -0.07136 -0.00002 0.00000 7 1PY 0.00183 0.00000 0.00031 0.29407 0.00000 8 1PZ 0.00000 0.00032 0.00000 0.00000 0.78694 9 1D 0 -0.00007 0.00000 -0.00001 0.19278 0.00000 10 1D+1 0.00000 -0.21124 0.00000 0.00000 -0.00011 11 1D-1 0.00000 -0.00006 0.00000 0.00000 0.07980 12 1D+2 0.00038 0.00000 0.00014 -0.32739 0.00000 13 1D-2 0.05394 0.00000 -0.20716 -0.00017 0.00000 14 3 O 1S -0.33334 0.00000 0.00262 0.00914 0.00000 15 1PX 0.48613 0.00000 -0.35949 -0.36839 0.00000 16 1PY 0.28748 0.00000 0.58927 -0.34307 0.00000 17 1PZ 0.00000 0.69149 0.00000 0.00000 -0.43262 11 12 13 14 15 V V V V V Eigenvalues -- 0.00735 0.10700 0.30009 0.30764 0.31067 1 1 O 1S 0.09694 -0.19815 -0.07826 0.00000 0.05558 2 1PX -0.35134 0.25989 0.16563 0.00000 -0.13850 3 1PY -0.25286 -0.25347 -0.17503 0.00000 0.03945 4 1PZ 0.00000 0.00000 0.00000 0.05942 0.00000 5 2 S 1S -0.15768 -0.00005 0.12920 0.00000 -0.08391 6 1PX -0.00034 0.75969 0.00006 0.00000 -0.00002 7 1PY 0.74317 0.00032 -0.00822 0.00000 0.05491 8 1PZ 0.00000 0.00000 0.00000 -0.03565 0.00000 9 1D 0 -0.15451 0.00005 -0.00886 0.00000 0.96600 10 1D+1 0.00000 0.00000 0.00000 -0.00020 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.99583 0.00000 12 1D+2 0.07376 -0.00030 0.92456 0.00000 0.09545 13 1D-2 -0.00008 0.28391 0.00091 0.00000 -0.00026 14 3 O 1S 0.09683 0.19812 -0.07819 0.00000 0.05555 15 1PX 0.35148 0.26003 -0.16560 0.00000 0.13856 16 1PY -0.25266 0.25366 -0.17497 0.00000 0.03949 17 1PZ 0.00000 0.00000 0.00000 0.05941 0.00000 16 17 V V Eigenvalues -- 0.32314 0.34852 1 1 O 1S 0.00000 0.08761 2 1PX 0.00000 -0.20039 3 1PY 0.00000 -0.03085 4 1PZ -0.14943 0.00000 5 2 S 1S 0.00000 -0.00010 6 1PX 0.00000 -0.18603 7 1PY 0.00000 0.00001 8 1PZ 0.00004 0.00000 9 1D 0 0.00000 0.00029 10 1D+1 0.97744 0.00000 11 1D-1 0.00020 0.00000 12 1D+2 0.00000 -0.00083 13 1D-2 0.00000 0.93164 14 3 O 1S 0.00000 -0.08744 15 1PX 0.00000 -0.20016 16 1PY 0.00000 0.03080 17 1PZ 0.14931 0.00000 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.86890 2 1PX 0.24755 1.44449 3 1PY -0.07780 0.01061 1.67735 4 1PZ 0.00000 0.00000 0.00000 1.57390 5 2 S 1S 0.06012 -0.17685 -0.02793 0.00000 1.90281 6 1PX 0.33375 -0.46969 0.37349 0.00000 -0.00008 7 1PY -0.15135 0.53998 0.36878 0.00000 0.24570 8 1PZ 0.00000 0.00000 0.00000 0.68520 0.00000 9 1D 0 -0.07884 0.16204 -0.15742 0.00000 0.11567 10 1D+1 0.00000 0.00000 0.00000 0.29204 0.00000 11 1D-1 0.00000 0.00000 0.00000 -0.04924 0.00000 12 1D+2 0.11983 -0.22817 0.35322 0.00000 -0.19962 13 1D-2 -0.05054 0.22538 0.20171 0.00000 -0.00009 14 3 O 1S 0.05665 -0.02869 0.11225 0.00000 0.06007 15 1PX 0.02866 0.12484 0.22831 0.00000 0.17687 16 1PY 0.11234 -0.22814 -0.06165 0.00000 -0.02781 17 1PZ 0.00000 0.00000 0.00000 -0.33679 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00002 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 -0.00004 0.12342 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00008 0.00000 0.08924 11 1D-1 0.00000 0.00000 -0.05459 0.00000 0.00001 12 1D+2 0.00009 -0.10493 0.00000 -0.14522 0.00000 13 1D-2 -0.08475 -0.00003 0.00000 -0.00007 0.00000 14 3 O 1S -0.33347 -0.15144 0.00000 -0.07876 0.00000 15 1PX -0.46930 -0.54052 0.00000 -0.16193 0.00000 16 1PY -0.37409 0.36816 0.00000 -0.15751 0.00000 17 1PZ 0.00000 0.00000 0.68512 0.00000 -0.29195 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26126 13 1D-2 0.00000 0.00010 0.10289 14 3 O 1S 0.00000 0.11966 0.05062 1.86905 15 1PX 0.00000 0.22774 0.22573 -0.24740 1.44432 16 1PY 0.00000 0.35348 -0.20112 -0.07794 -0.01087 17 1PZ -0.04934 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57403 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.86890 2 1PX 0.00000 1.44449 3 1PY 0.00000 0.00000 1.67735 4 1PZ 0.00000 0.00000 0.00000 1.57390 5 2 S 1S 0.00000 0.00000 0.00000 0.00000 1.90281 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.77652 7 1PY 0.00000 0.88924 8 1PZ 0.00000 0.00000 0.75890 9 1D 0 0.00000 0.00000 0.00000 0.08577 10 1D+1 0.00000 0.00000 0.00000 0.00000 0.08924 11 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 12 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 13 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 14 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1D-1 0.00393 12 1D+2 0.00000 0.26126 13 1D-2 0.00000 0.00000 0.10289 14 3 O 1S 0.00000 0.00000 0.00000 1.86905 15 1PX 0.00000 0.00000 0.00000 0.00000 1.44432 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 16 1PY 1.67740 17 1PZ 0.00000 1.57403 Gross orbital populations: 1 1 1 O 1S 1.86890 2 1PX 1.44449 3 1PY 1.67735 4 1PZ 1.57390 5 2 S 1S 1.90281 6 1PX 0.77652 7 1PY 0.88924 8 1PZ 0.75890 9 1D 0 0.08577 10 1D+1 0.08924 11 1D-1 0.00393 12 1D+2 0.26126 13 1D-2 0.10289 14 3 O 1S 1.86905 15 1PX 1.44432 16 1PY 1.67740 17 1PZ 1.57403 Condensed to atoms (all electrons): 1 2 3 1 O 6.564636 0.000000 0.000000 2 S 0.000000 4.870563 0.000000 3 O 0.000000 0.000000 6.564801 Mulliken charges: 1 1 O -0.564636 2 S 1.129437 3 O -0.564801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.564636 2 S 1.129437 3 O -0.564801 APT charges: 1 1 O -0.631782 2 S 1.263826 3 O -0.632044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.631782 2 S 1.263826 3 O -0.632044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= 1.9697 Z= 0.0000 Tot= 1.9697 N-N= 5.424183804112D+01 E-N=-8.904331307624D+01 KE=-7.645152999293D+00 Symmetry A' KE=-6.539286212255D+00 Symmetry A" KE=-1.105866787037D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.196695 -0.852090 2 O -1.129628 -0.830133 3 O -0.744318 -0.538172 4 O -0.568518 -0.331341 5 O -0.553925 -0.325280 6 O -0.547785 -0.313907 7 O -0.448694 -0.221593 8 O -0.447837 -0.218818 9 O -0.360342 -0.191242 10 V -0.021793 -0.065379 11 V 0.007345 -0.031941 12 V 0.107004 0.051073 13 V 0.300087 0.010249 14 V 0.307642 -0.064457 15 V 0.310674 -0.036218 16 V 0.323144 -0.041369 17 V 0.348524 0.009790 Total kinetic energy from orbitals=-7.645152999293D+00 Exact polarizability: 44.182 0.015 10.188 0.000 0.000 7.694 Approx polarizability: 50.696 0.018 8.649 0.000 0.000 6.320 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0948 -0.0013 -0.0010 0.0021 7.6638 14.0346 Low frequencies --- 224.4447 992.5041 1284.1541 Diagonal vibrational polarizability: 3.4256580 34.1431175 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 224.4439 992.5041 1284.1541 Red. masses -- 20.3597 16.5845 20.8740 Frc consts -- 0.6043 9.6253 20.2811 IR Inten -- 63.0972 15.9422 209.9151 Atom AN X Y Z X Y Z X Y Z 1 8 0.30 0.52 0.00 0.67 -0.19 0.00 -0.55 0.21 0.00 2 16 0.00 -0.52 0.00 0.00 0.19 0.00 0.55 0.00 0.00 3 8 -0.30 0.52 0.00 -0.67 -0.19 0.00 -0.55 -0.21 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.70627 197.89093 211.59720 X 1.00000 -0.00037 0.00000 Y 0.00037 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.31928 0.43768 0.40933 Rotational constants (GHZ): 131.67264 9.11988 8.52914 Zero-point vibrational energy 14959.9 (Joules/Mol) 3.57550 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 322.92 1427.99 1847.61 (Kelvin) Zero-point correction= 0.005698 (Hartree/Particle) Thermal correction to Energy= 0.009104 Thermal correction to Enthalpy= 0.010048 Thermal correction to Gibbs Free Energy= -0.019131 Sum of electronic and zero-point Energies= -0.094440 Sum of electronic and thermal Energies= -0.091034 Sum of electronic and thermal Enthalpies= -0.090090 Sum of electronic and thermal Free Energies= -0.119269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.713 8.307 61.413 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.889 2.981 20.978 Vibrational 3.935 2.345 2.049 Vibration 1 0.649 1.804 1.923 Q Log10(Q) Ln(Q) Total Bot 0.630614D+09 8.799764 20.262205 Total V=0 0.263405D+12 11.420624 26.296959 Vib (Bot) 0.365723D-02 -2.436847 -5.611048 Vib (Bot) 1 0.879650D+00 -0.055690 -0.128231 Vib (V=0) 0.152761D+01 0.184013 0.423705 Vib (V=0) 1 0.151182D+01 0.179501 0.413316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.857579D+04 3.933274 9.056698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016390 0.000069260 0.000006873 2 16 0.000224835 -0.000189196 0.000056546 3 8 -0.000208445 0.000119936 -0.000063419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224835 RMS 0.000131872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248135 RMS 0.000151003 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.54153 R2 0.00992 0.54088 A1 0.05946 0.05942 0.07077 ITU= 0 Eigenvalues --- 0.05649 0.53129 0.56542 Angle between quadratic step and forces= 35.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037896 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.61D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65361 0.00007 0.00000 0.00018 0.00018 2.65379 R2 2.65420 -0.00025 0.00000 -0.00041 -0.00041 2.65379 A1 2.42890 -0.00004 0.00000 -0.00044 -0.00044 2.42846 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-6.760278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4045 -DE/DX = -0.0002 ! ! 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:34:52 2017.