Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. 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: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 C -2.72667 -1.898 0.02094 C -1.35387 -1.898 0.02094 C -0.63193 -0.67288 0.02094 C -1.3498 0.55098 0.02131 C -2.77122 0.52161 0.02147 C -3.44272 -0.67637 0.02118 H 1.16395 -1.48586 -0.52253 H -3.2874 -2.84435 0.02086 H -0.78908 -2.84233 0.02072 C 0.7898 -0.64334 0.02068 C -0.62705 1.77571 0.02143 H -3.31846 1.47607 0.02155 H -4.54236 -0.70273 0.02128 H -0.9408 2.32526 0.88425 S 0.93276 1.06067 0.02098 H 1.14751 -0.68124 1.0284 H -0.94114 2.32562 -0.84103 O 1.77341 2.50366 0.02107 O 2.46511 0.39675 0.02059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.71 estimate D2E/DX2 ! ! R15 R(10,16) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.7159 estimate D2E/DX2 ! ! R18 R(11,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,18) 1.67 estimate D2E/DX2 ! ! R20 R(15,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.4712 estimate D2E/DX2 ! ! A20 A(3,10,15) 95.986 estimate D2E/DX2 ! ! A21 A(3,10,16) 109.4712 estimate D2E/DX2 ! ! A22 A(7,10,15) 139.0688 estimate D2E/DX2 ! ! A23 A(7,10,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,10,16) 90.4117 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 95.9189 estimate D2E/DX2 ! ! A27 A(4,11,17) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 118.7367 estimate D2E/DX2 ! ! A29 A(14,11,17) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,17) 118.7375 estimate D2E/DX2 ! ! A31 A(10,15,11) 109.8317 estimate D2E/DX2 ! ! A32 A(10,15,18) 154.5715 estimate D2E/DX2 ! ! A33 A(10,15,19) 71.37 estimate D2E/DX2 ! ! A34 A(11,15,18) 95.5968 estimate D2E/DX2 ! ! A35 A(18,15,19) 83.2015 estimate D2E/DX2 ! ! A36 L(11,15,19,10,-1) 181.2017 estimate D2E/DX2 ! ! A37 L(11,15,19,10,-2) 180.0013 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 32.5687 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9953 estimate D2E/DX2 ! ! D19 D(2,3,10,16) -87.4313 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -147.436 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,10,16) 92.564 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.001 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -179.9946 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,11) 0.0006 estimate D2E/DX2 ! ! D38 D(3,10,15,18) -179.9977 estimate D2E/DX2 ! ! D39 D(3,10,15,19) 179.9992 estimate D2E/DX2 ! ! D40 D(7,10,15,11) 129.2349 estimate D2E/DX2 ! ! D41 D(7,10,15,18) -50.7633 estimate D2E/DX2 ! ! D42 D(7,10,15,19) -50.7664 estimate D2E/DX2 ! ! D43 D(16,10,15,11) -109.6281 estimate D2E/DX2 ! ! D44 D(16,10,15,18) 70.3737 estimate D2E/DX2 ! ! D45 D(16,10,15,19) 70.3706 estimate D2E/DX2 ! ! D46 D(4,11,15,10) -0.0009 estimate D2E/DX2 ! ! D47 D(4,11,15,18) 179.9983 estimate D2E/DX2 ! ! D48 D(14,11,15,10) 113.153 estimate D2E/DX2 ! ! D49 D(14,11,15,18) -66.8478 estimate D2E/DX2 ! ! D50 D(17,11,15,10) -113.1551 estimate D2E/DX2 ! ! D51 D(17,11,15,18) 66.8441 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726669 -1.898005 0.020945 2 6 0 -1.353868 -1.898005 0.020945 3 6 0 -0.631930 -0.672884 0.020945 4 6 0 -1.349800 0.550982 0.021315 5 6 0 -2.771216 0.521609 0.021469 6 6 0 -3.442721 -0.676366 0.021179 7 1 0 1.163947 -1.485856 -0.522532 8 1 0 -3.287400 -2.844351 0.020865 9 1 0 -0.789079 -2.842327 0.020717 10 6 0 0.789797 -0.643341 0.020682 11 6 0 -0.627050 1.775708 0.021430 12 1 0 -3.318457 1.476065 0.021551 13 1 0 -4.542358 -0.702733 0.021281 14 1 0 -0.940799 2.325256 0.884250 15 16 0 0.932755 1.060673 0.020982 16 1 0 1.147515 -0.681244 1.028402 17 1 0 -0.941142 2.325621 -0.841033 18 8 0 1.773406 2.503658 0.021070 19 8 0 2.465109 0.396751 0.020586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 3.949953 2.608568 2.044863 3.280762 4.450996 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 4.705864 3.739307 2.335264 2.338770 3.742993 16 H 4.183871 2.958445 2.044863 2.961281 4.221045 17 H 4.665847 4.330400 3.135227 2.014941 2.710634 18 O 6.294864 5.399489 3.984477 3.683390 4.958035 19 O 5.676307 4.455389 3.276548 3.818025 5.237813 6 7 8 9 10 6 C 0.000000 7 H 4.708746 0.000000 8 H 2.173542 4.685646 0.000000 9 H 3.425376 2.439148 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.760500 5.331267 4.620877 2.803436 12 H 2.156015 5.400088 4.320528 5.004624 4.622730 13 H 1.099953 5.785407 2.482226 4.320297 5.332486 14 H 4.001780 4.575321 5.742543 5.241433 3.543061 15 S 4.707664 2.614128 5.749689 4.265926 1.710000 16 H 4.699445 1.747303 5.036133 3.071825 1.070000 17 H 4.001653 4.365798 5.742508 5.241509 3.543083 18 O 6.109053 4.072243 7.362945 5.928397 3.297134 19 O 6.004501 2.352064 6.602734 4.591445 1.971918 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 1.715887 4.271458 5.752084 2.419630 0.000000 16 H 3.193695 5.060893 5.778357 3.663451 2.023683 17 H 1.070000 2.667850 4.783646 1.725283 2.419639 18 O 2.508406 5.194518 7.083066 2.853737 1.670000 19 O 3.385701 5.883414 7.093198 4.008149 1.670000 16 17 18 19 16 H 0.000000 17 H 4.110780 0.000000 18 O 3.398538 2.853715 0.000000 19 O 1.978338 4.008176 2.217546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.058796 0.755434 -0.002424 2 6 0 1.853209 1.412037 -0.006273 3 6 0 0.633232 0.681441 -0.006240 4 6 0 0.678286 -0.736704 -0.001803 5 6 0 1.940615 -1.390764 0.002286 6 6 0 3.103319 -0.659886 0.001868 7 1 0 -0.554153 2.252817 -0.556113 8 1 0 4.003865 1.318316 -0.002520 9 1 0 1.808884 2.511471 -0.009669 10 6 0 -0.629452 1.335500 -0.010439 11 6 0 -0.542216 -1.466565 -0.001659 12 1 0 1.964683 -2.490704 0.005505 13 1 0 4.081626 -1.162681 0.005009 14 1 0 -0.530963 -2.096811 0.862959 15 16 0 -1.570027 -0.092579 -0.007680 16 1 0 -0.927141 1.542717 0.996210 17 1 0 -0.527974 -2.102151 -0.862313 18 8 0 -2.998462 -0.957723 -0.007525 19 8 0 -2.598178 1.223389 -0.013486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6276442 0.7141690 0.5650852 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.780286895309 1.427563903524 -0.004580623958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.502057563112 2.668363990939 -0.011853527777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.196634170600 1.287737267324 -0.011792062982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.281774630576 -1.392168821990 -0.003407486874 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.667231364195 -2.628162636863 0.004320814864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.864423609721 -1.247003904509 0.003530255028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.047197654483 4.257207517401 -1.050900724752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.566207405143 2.491255922174 -0.004763019415 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.418294522048 4.745992550711 -0.018272025271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.189491996192 2.523729475152 -0.019727452148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.024639652602 -2.771405489764 -0.003134259568 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.712713439307 -4.706749151477 0.010402592936 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.713155778629 -2.197148077304 0.009465087594 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.003375151508 -3.962397618759 1.630756119496 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.966921575162 -0.174949391831 -0.014512631744 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 H16 Shell 16 S 6 bf 48 - 48 -1.752042601140 2.915313335855 1.882563551282 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -0.997725804294 -3.972490527813 -1.629535967133 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.666272373553 -1.809834097242 -0.014220990254 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 O19 Shell 19 SP 6 bf 54 - 57 -4.909845656375 2.311869549196 -0.025484940540 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 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6232564344 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.189472266103 A.U. after 25 cycles NFock= 24 Conv=0.37D-08 -V/T= 1.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21760 -1.11411 -1.06964 -1.00182 -0.96486 Alpha occ. eigenvalues -- -0.89435 -0.86589 -0.82350 -0.75845 -0.74846 Alpha occ. eigenvalues -- -0.66238 -0.64240 -0.61409 -0.60439 -0.58751 Alpha occ. eigenvalues -- -0.55917 -0.55739 -0.55365 -0.51242 -0.50264 Alpha occ. eigenvalues -- -0.49287 -0.47489 -0.41554 -0.40401 -0.39170 Alpha occ. eigenvalues -- -0.37732 -0.34513 -0.34308 -0.30264 Alpha virt. eigenvalues -- -0.04184 -0.03377 -0.02398 -0.02200 0.05549 Alpha virt. eigenvalues -- 0.08491 0.10160 0.11062 0.12051 0.13789 Alpha virt. eigenvalues -- 0.13873 0.14199 0.14519 0.15372 0.15596 Alpha virt. eigenvalues -- 0.16381 0.17009 0.17761 0.18901 0.19006 Alpha virt. eigenvalues -- 0.19198 0.19537 0.20319 0.24136 0.25535 Alpha virt. eigenvalues -- 0.26440 0.26732 0.29096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21760 -1.11411 -1.06964 -1.00182 -0.96486 1 1 C 1S 0.06523 0.39367 -0.16756 0.20294 -0.30852 2 1PX -0.04337 -0.10826 0.06046 0.04665 0.09105 3 1PY -0.01442 -0.07779 -0.02958 -0.10232 -0.16385 4 1PZ 0.00020 0.00008 -0.00012 0.00056 0.00078 5 2 C 1S 0.13022 0.32172 -0.27545 -0.09779 -0.39255 6 1PX -0.06170 0.06623 0.03758 0.14871 -0.11216 7 1PY -0.05391 -0.12509 0.02218 -0.00886 0.00879 8 1PZ 0.00104 -0.00001 -0.00113 0.00072 0.00067 9 3 C 1S 0.38321 0.14651 -0.23423 -0.30774 -0.02422 10 1PX -0.10847 0.20139 0.01243 0.01932 -0.14787 11 1PY -0.06569 -0.04907 -0.18830 -0.01033 -0.06367 12 1PZ 0.00585 -0.00294 -0.00552 0.00106 0.00542 13 4 C 1S 0.37495 0.21265 0.29278 -0.16419 0.11145 14 1PX -0.10292 0.17794 -0.09101 0.06832 0.16422 15 1PY 0.06517 0.01492 -0.18911 -0.09031 -0.03790 16 1PZ 0.00166 -0.00079 -0.00140 0.00077 0.00252 17 5 C 1S 0.12945 0.36531 0.16917 0.15483 0.40298 18 1PX -0.06335 0.03883 -0.10669 0.14052 0.05325 19 1PY 0.05066 0.12867 -0.02401 0.02254 0.01244 20 1PZ 0.00012 -0.00036 -0.00039 0.00033 0.00071 21 6 C 1S 0.06557 0.40459 -0.03112 0.32649 0.20856 22 1PX -0.04414 -0.12050 -0.02601 -0.01347 -0.09740 23 1PY 0.01155 0.06250 -0.07008 0.01597 -0.19633 24 1PZ 0.00001 -0.00024 0.00011 0.00007 0.00067 25 7 H 1S 0.11448 -0.05210 -0.16040 -0.04470 0.07397 26 8 H 1S 0.01194 0.11730 -0.05865 0.08491 -0.14018 27 9 H 1S 0.04069 0.08600 -0.11644 -0.05099 -0.16756 28 10 C 1S 0.38235 -0.17931 -0.36214 -0.07244 0.19432 29 1PX 0.03047 0.07611 -0.03552 -0.20268 -0.04202 30 1PY -0.14189 0.04799 -0.00613 -0.01670 -0.00255 31 1PZ 0.02483 -0.01748 -0.02576 0.00918 0.02314 32 11 C 1S 0.34031 -0.04795 0.45947 -0.02493 -0.20938 33 1PX 0.04034 0.07637 0.08204 -0.11177 0.09963 34 1PY 0.13683 -0.03698 0.01429 -0.00188 -0.01609 35 1PZ 0.00145 -0.00088 -0.00113 0.00025 0.00177 36 12 H 1S 0.03981 0.10660 0.08903 0.06030 0.17323 37 13 H 1S 0.01209 0.12113 -0.00917 0.13687 0.09409 38 14 H 1S 0.11820 -0.00848 0.20189 -0.00707 -0.08680 39 15 S 1S 0.44409 -0.28376 0.00051 0.40475 -0.12772 40 1PX 0.15333 0.00436 0.04183 -0.23196 0.05649 41 1PY 0.03653 -0.05743 -0.25170 0.02842 0.21833 42 1PZ 0.00882 -0.00581 -0.00858 0.00271 0.00685 43 1D 0 -0.02950 0.01716 -0.00027 -0.02379 0.00713 44 1D+1 0.00120 -0.00064 -0.00051 0.00013 0.00050 45 1D-1 0.00171 -0.00121 -0.00239 0.00046 0.00183 46 1D+2 -0.00135 0.00738 0.00695 -0.00883 -0.00697 47 1D-2 -0.00131 -0.00229 -0.02983 -0.00400 0.00907 48 16 H 1S 0.16994 -0.09526 -0.17454 0.00890 0.10512 49 17 H 1S 0.11676 -0.00761 0.20263 -0.00744 -0.08792 50 18 O 1S 0.03323 -0.06891 0.06400 0.35216 -0.26370 51 1PX 0.05704 -0.05477 0.04058 0.15319 -0.10454 52 1PY 0.02594 -0.03585 -0.00969 0.10772 -0.03223 53 1PZ 0.00086 -0.00062 -0.00116 0.00019 0.00115 54 19 O 1S 0.08282 -0.12846 -0.16725 0.34869 0.11888 55 1PX 0.08411 -0.07710 -0.08268 0.10652 0.05426 56 1PY -0.05210 0.06038 0.03508 -0.15126 0.01269 57 1PZ 0.00562 -0.00408 -0.00662 0.00293 0.00499 6 7 8 9 10 O O O O O Eigenvalues -- -0.89435 -0.86589 -0.82350 -0.75845 -0.74846 1 1 C 1S -0.31489 0.08126 -0.08786 0.26575 -0.05223 2 1PX -0.13960 -0.08233 -0.07839 0.14538 0.10618 3 1PY 0.08234 0.15977 0.13262 0.06794 -0.21760 4 1PZ -0.00087 -0.00044 -0.00041 0.00175 -0.00080 5 2 C 1S 0.13434 0.15467 0.24410 -0.18865 -0.09143 6 1PX -0.18717 0.12084 -0.03226 0.21912 -0.22199 7 1PY -0.02413 0.00684 0.17527 -0.01338 -0.06038 8 1PZ -0.00131 0.00065 -0.00012 0.00475 -0.00454 9 3 C 1S 0.22639 -0.12505 -0.15397 -0.12475 0.20796 10 1PX 0.17132 0.13502 0.01979 -0.17827 0.00651 11 1PY -0.03832 -0.08018 0.36664 -0.09759 0.07387 12 1PZ -0.00420 0.00068 0.00226 0.01677 -0.01178 13 4 C 1S 0.18046 0.16907 -0.21031 0.22924 0.01397 14 1PX 0.20226 0.03284 0.04595 0.06580 -0.14360 15 1PY 0.08384 -0.11736 -0.32819 -0.13575 0.04693 16 1PZ -0.00186 0.00101 0.00271 0.00967 -0.00663 17 5 C 1S 0.18497 0.00825 0.24575 0.00722 -0.22300 18 1PX -0.13289 -0.20619 0.03509 -0.28965 0.06434 19 1PY 0.01740 -0.01860 -0.17609 0.00535 0.06495 20 1PZ -0.00064 -0.00016 0.00124 0.00241 -0.00229 21 6 C 1S -0.24724 -0.25542 -0.03909 -0.16242 0.19521 22 1PX -0.14582 -0.04504 -0.06707 0.02519 0.17401 23 1PY -0.13725 0.06261 -0.16958 0.21501 0.06720 24 1PZ -0.00002 -0.00031 0.00058 0.00060 -0.00083 25 7 H 1S -0.04675 -0.06042 0.20595 0.15931 0.08404 26 8 H 1S -0.18293 0.04134 -0.03784 0.21532 -0.03505 27 9 H 1S 0.04903 0.06921 0.21331 -0.09578 -0.06933 28 10 C 1S -0.13885 -0.13627 0.22730 0.24718 0.00596 29 1PX 0.06840 -0.17478 0.02460 -0.03923 0.18253 30 1PY 0.01169 0.00628 0.21881 0.13640 0.14444 31 1PZ -0.02047 0.00403 0.01322 0.05211 -0.03915 32 11 C 1S -0.21070 0.05701 0.21229 -0.10938 0.19698 33 1PX 0.02453 0.15173 -0.00687 0.23856 0.10393 34 1PY 0.00949 -0.05483 -0.23145 -0.04338 -0.20727 35 1PZ -0.00257 0.00079 0.00448 0.01115 -0.00520 36 12 H 1S 0.06915 0.01147 0.21444 -0.00320 -0.13620 37 13 H 1S -0.14737 -0.15127 -0.00642 -0.11800 0.16360 38 14 H 1S -0.09540 0.04404 0.17972 -0.03322 0.15920 39 15 S 1S 0.01270 -0.04334 -0.09236 -0.22683 -0.34086 40 1PX -0.24497 -0.04382 -0.04012 -0.05296 -0.12324 41 1PY -0.04519 0.22920 -0.02552 0.08625 -0.00570 42 1PZ -0.00721 0.00021 0.00919 0.02000 -0.01248 43 1D 0 -0.00618 -0.00115 0.00328 0.00268 -0.00213 44 1D+1 -0.00105 0.00007 0.00071 0.00139 -0.00118 45 1D-1 -0.00130 0.00028 0.00186 0.00366 -0.00157 46 1D+2 0.02006 -0.01903 -0.01914 0.01046 0.00524 47 1D-2 0.02122 -0.05837 0.00665 0.05338 -0.02399 48 16 H 1S -0.07776 -0.02060 0.13648 0.16774 -0.02610 49 17 H 1S -0.09311 0.04370 0.17606 -0.04277 0.16438 50 18 O 1S 0.49598 -0.40166 0.06895 0.40083 0.21407 51 1PX 0.09397 -0.08997 -0.00050 -0.06767 -0.07557 52 1PY 0.07387 -0.00498 -0.01555 -0.01969 -0.03774 53 1PZ -0.00122 0.00000 0.00166 0.00447 -0.00286 54 19 O 1S 0.13540 0.60520 -0.05018 -0.11276 0.46936 55 1PX -0.02341 0.08939 0.01298 0.02075 -0.07922 56 1PY -0.06773 -0.07046 0.04295 0.07253 0.05330 57 1PZ -0.00359 0.00184 0.00563 0.01224 -0.00614 11 12 13 14 15 O O O O O Eigenvalues -- -0.66238 -0.64240 -0.61409 -0.60439 -0.58751 1 1 C 1S -0.02774 -0.04260 0.17525 0.05236 0.02490 2 1PX -0.23750 -0.00606 0.22011 -0.26768 -0.04218 3 1PY -0.23961 0.05438 0.04627 0.19446 0.02001 4 1PZ 0.01293 0.06318 0.01154 -0.00435 -0.01636 5 2 C 1S -0.06289 0.06329 -0.16560 -0.03134 -0.04937 6 1PX -0.04465 0.01038 -0.07472 0.33155 0.10101 7 1PY -0.29596 0.06946 -0.19335 -0.13844 0.04202 8 1PZ 0.02593 0.11290 0.01489 0.00119 -0.04927 9 3 C 1S -0.06725 0.00173 0.23227 0.01254 -0.07011 10 1PX 0.20779 0.01186 -0.11694 -0.20843 -0.10044 11 1PY 0.01302 -0.04908 0.12557 -0.16717 -0.00051 12 1PZ 0.06395 0.26487 0.02746 0.00324 -0.10343 13 4 C 1S -0.07578 0.01974 -0.17397 -0.14283 0.02260 14 1PX 0.21094 -0.09094 0.19193 -0.15557 -0.05545 15 1PY 0.00114 0.03262 0.04254 0.21194 0.00947 16 1PZ 0.05781 0.29564 0.06893 -0.04977 0.11131 17 5 C 1S -0.06694 -0.02722 0.15235 0.05395 0.04167 18 1PX -0.05884 0.06601 -0.09692 0.34626 0.07942 19 1PY 0.29618 -0.04724 -0.23859 -0.02624 0.10646 20 1PZ 0.02232 0.12872 0.03366 -0.02332 0.05601 21 6 C 1S -0.02337 0.04025 -0.17026 -0.05389 -0.00884 22 1PX -0.25027 0.07603 -0.04058 -0.31797 -0.18924 23 1PY 0.22179 -0.10054 0.12616 -0.16722 0.00465 24 1PZ 0.01081 0.06843 0.01685 -0.01161 0.02054 25 7 H 1S 0.07456 -0.19911 -0.11543 -0.08457 0.31321 26 8 H 1S -0.22498 -0.00580 0.23289 -0.06385 -0.00610 27 9 H 1S -0.21720 0.07269 -0.21682 -0.12380 0.00852 28 10 C 1S 0.08005 -0.06926 -0.03085 0.04432 0.06032 29 1PX -0.16490 -0.04750 0.27243 0.02596 0.13002 30 1PY 0.15920 -0.08660 -0.19581 -0.14441 0.27071 31 1PZ 0.12404 0.38477 -0.02297 0.07276 -0.40341 32 11 C 1S 0.08939 0.00116 -0.00290 0.07446 0.01663 33 1PX -0.15840 0.06421 -0.22388 -0.09030 -0.08507 34 1PY -0.21818 0.02735 -0.25175 -0.06668 0.26923 35 1PZ 0.09136 0.51124 0.14909 -0.12883 0.41506 36 12 H 1S -0.22112 0.01819 0.24303 0.05205 -0.05608 37 13 H 1S -0.22164 0.09459 -0.14922 -0.17060 -0.12384 38 14 H 1S 0.17001 0.24348 0.18046 -0.00315 0.12062 39 15 S 1S 0.04530 -0.07533 0.05390 -0.17622 0.01576 40 1PX -0.03895 0.02568 -0.07057 0.15379 0.03207 41 1PY -0.00786 0.02225 -0.05471 0.00563 -0.19052 42 1PZ 0.06703 0.25158 0.02421 -0.01513 -0.02388 43 1D 0 0.00330 0.00203 0.00001 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1PY 0.76705 42 1PZ 0.00000 0.69325 43 1D 0 0.00000 0.00000 0.01343 44 1D+1 0.00000 0.00000 0.00000 0.01467 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02505 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.04243 47 1D-2 0.00000 0.26291 48 16 H 1S 0.00000 0.00000 0.77810 49 17 H 1S 0.00000 0.00000 0.00000 0.76189 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.95274 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.41250 52 1PY 0.00000 1.81239 53 1PZ 0.00000 0.00000 1.64149 54 19 O 1S 0.00000 0.00000 0.00000 1.95282 55 1PX 0.00000 0.00000 0.00000 0.00000 1.80187 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.44531 57 1PZ 0.00000 1.68375 Gross orbital populations: 1 1 1 C 1S 1.10865 2 1PX 1.04630 3 1PY 0.99906 4 1PZ 0.98467 5 2 C 1S 1.10654 6 1PX 0.95982 7 1PY 1.06707 8 1PZ 0.98782 9 3 C 1S 1.09974 10 1PX 1.00583 11 1PY 0.97614 12 1PZ 1.04410 13 4 C 1S 1.08053 14 1PX 0.95898 15 1PY 0.95433 16 1PZ 1.04824 17 5 C 1S 1.10749 18 1PX 0.96682 19 1PY 1.07104 20 1PZ 1.00764 21 6 C 1S 1.10786 22 1PX 1.04744 23 1PY 0.99215 24 1PZ 0.97771 25 7 H 1S 0.76062 26 8 H 1S 0.84152 27 9 H 1S 0.84038 28 10 C 1S 1.09572 29 1PX 0.97486 30 1PY 1.13341 31 1PZ 1.25109 32 11 C 1S 1.11633 33 1PX 1.13974 34 1PY 1.16817 35 1PZ 1.25388 36 12 H 1S 0.84096 37 13 H 1S 0.84306 38 14 H 1S 0.76271 39 15 S 1S 1.41554 40 1PX 0.79437 41 1PY 0.76705 42 1PZ 0.69325 43 1D 0 0.01343 44 1D+1 0.01467 45 1D-1 0.02505 46 1D+2 0.04243 47 1D-2 0.26291 48 16 H 1S 0.77810 49 17 H 1S 0.76189 50 18 O 1S 1.95274 51 1PX 1.41250 52 1PY 1.81239 53 1PZ 1.64149 54 19 O 1S 1.95282 55 1PX 1.80187 56 1PY 1.44531 57 1PZ 1.68375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138678 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121243 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.042081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.760621 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841517 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.455085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.678126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840963 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843062 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.762713 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.028707 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.778097 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.761894 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.819116 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.883743 Mulliken charges: 1 1 C -0.138678 2 C -0.121243 3 C -0.125813 4 C -0.042081 5 C -0.152994 6 C -0.125161 7 H 0.239379 8 H 0.158483 9 H 0.159616 10 C -0.455085 11 C -0.678126 12 H 0.159037 13 H 0.156938 14 H 0.237287 15 S 1.971293 16 H 0.221903 17 H 0.238106 18 O -0.819116 19 O -0.883743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019805 2 C 0.038373 3 C -0.125813 4 C -0.042081 5 C 0.006043 6 C 0.031777 10 C 0.006196 11 C -0.202733 15 S 1.971293 18 O -0.819116 19 O -0.883743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.5818 Y= -1.3472 Z= 0.5346 Tot= 10.6806 N-N= 3.416232564344D+02 E-N=-6.111390144388D+02 KE=-3.412479750040D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.217597 -1.137871 2 O -1.114110 -1.062121 3 O -1.069639 -1.037681 4 O -1.001818 -0.894188 5 O -0.964860 -0.918655 6 O -0.894353 -0.826990 7 O -0.865886 -0.771037 8 O -0.823497 -0.785836 9 O -0.758448 -0.704390 10 O -0.748456 -0.682352 11 O -0.662383 -0.620838 12 O -0.642395 -0.594380 13 O -0.614093 -0.586185 14 O -0.604391 -0.523572 15 O -0.587512 -0.546074 16 O -0.559166 -0.516098 17 O -0.557390 -0.492361 18 O -0.553654 -0.494368 19 O -0.512419 -0.431276 20 O -0.502640 -0.449746 21 O -0.492872 -0.438107 22 O -0.474888 -0.436633 23 O -0.415541 -0.329749 24 O -0.404005 -0.319690 25 O -0.391695 -0.390306 26 O -0.377324 -0.366710 27 O -0.345125 -0.243658 28 O -0.343081 -0.246014 29 O -0.302638 -0.215515 30 V -0.041841 -0.258014 31 V -0.033773 -0.268506 32 V -0.023982 -0.278482 33 V -0.021997 -0.197619 34 V 0.055487 -0.242142 35 V 0.084915 -0.189988 36 V 0.101603 -0.197745 37 V 0.110618 -0.176204 38 V 0.120507 -0.155660 39 V 0.137888 -0.190994 40 V 0.138727 -0.135122 41 V 0.141989 -0.177073 42 V 0.145191 -0.162098 43 V 0.153724 -0.261068 44 V 0.155965 -0.195845 45 V 0.163810 -0.246250 46 V 0.170085 -0.244858 47 V 0.177606 -0.250430 48 V 0.189010 -0.242740 49 V 0.190061 -0.233660 50 V 0.191981 -0.230530 51 V 0.195369 -0.219435 52 V 0.203191 -0.250905 53 V 0.241357 -0.077999 54 V 0.255348 -0.130207 55 V 0.264403 -0.129730 56 V 0.267324 -0.109247 57 V 0.290962 -0.118681 Total kinetic energy from orbitals=-3.412479750040D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.018258469 0.000378217 0.000090306 2 6 0.015966302 0.003262384 -0.000568939 3 6 -0.101587019 -0.027447189 -0.001904594 4 6 -0.069312666 -0.074753713 0.000167166 5 6 0.009626646 0.012737357 -0.000437908 6 6 -0.008164618 -0.015433233 0.000007930 7 1 0.026308236 -0.000520275 -0.019199905 8 1 0.002164049 0.003729168 0.000028372 9 1 -0.002453667 0.003640584 0.000015338 10 6 -0.044371695 -0.028816678 0.012288063 11 6 -0.003353783 -0.008334973 0.000958942 12 1 0.001911820 -0.004323288 -0.000043650 13 1 0.004363643 0.000085634 0.000010479 14 1 0.005968265 0.026322131 0.018313074 15 16 0.294795582 0.159537346 -0.031085048 16 1 0.017266466 -0.039150395 0.042122767 17 1 0.005195343 0.026454500 -0.018589955 18 8 -0.085149192 -0.071130628 -0.000131572 19 8 -0.050915243 0.033763050 -0.002040868 ------------------------------------------------------------------- Cartesian Forces: Max 0.294795582 RMS 0.053296855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109128999 RMS 0.026567789 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01547 0.01588 0.01627 0.01780 0.01805 Eigenvalues --- 0.01816 0.02017 0.02020 0.02130 0.02159 Eigenvalues --- 0.02199 0.02292 0.03595 0.05768 0.06723 Eigenvalues --- 0.07059 0.08419 0.08725 0.09165 0.09946 Eigenvalues --- 0.14739 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22546 0.23441 0.24076 0.24659 Eigenvalues --- 0.25000 0.32186 0.33608 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38192 0.39757 0.39757 0.39770 Eigenvalues --- 0.40229 0.41286 0.42255 0.42724 0.48489 Eigenvalues --- 0.49792 RFO step: Lambda=-1.63577509D-01 EMin= 1.54745995D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.04473797 RMS(Int)= 0.00134315 Iteration 2 RMS(Cart)= 0.00138130 RMS(Int)= 0.00052907 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00052907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01291 0.00000 0.01065 0.01067 2.60489 R2 2.67590 -0.00614 0.00000 -0.00456 -0.00448 2.67142 R3 2.07869 -0.00431 0.00000 -0.00455 -0.00455 2.07414 R4 2.68721 -0.00527 0.00000 -0.00516 -0.00521 2.68200 R5 2.07933 -0.00438 0.00000 -0.00463 -0.00463 2.07469 R6 2.68127 -0.01382 0.00000 -0.01292 -0.01345 2.66782 R7 2.68725 0.09386 0.00000 0.08545 0.08506 2.77231 R8 2.68666 -0.00451 0.00000 -0.00456 -0.00458 2.68208 R9 2.68735 0.09283 0.00000 0.08346 0.08342 2.77077 R10 2.59524 0.01223 0.00000 0.01005 0.01011 2.60534 R11 2.07909 -0.00470 0.00000 -0.00497 -0.00497 2.07413 R12 2.07861 -0.00436 0.00000 -0.00461 -0.00461 2.07400 R13 2.02201 0.01936 0.00000 0.01908 0.01908 2.04109 R14 3.23143 0.10913 0.00000 0.11294 0.11320 3.34463 R15 2.02201 0.04683 0.00000 0.04616 0.04616 2.06817 R16 2.02201 0.02654 0.00000 0.02616 0.02616 2.04817 R17 3.24256 0.05029 0.00000 0.05195 0.05243 3.29499 R18 2.02201 0.02706 0.00000 0.02667 0.02667 2.04868 R19 3.15584 -0.10432 0.00000 -0.09821 -0.09821 3.05763 R20 3.15584 -0.06014 0.00000 -0.05662 -0.05662 3.09923 A1 2.10096 -0.00249 0.00000 -0.00186 -0.00189 2.09908 A2 2.10570 0.00128 0.00000 0.00099 0.00101 2.10671 A3 2.07652 0.00120 0.00000 0.00086 0.00088 2.07740 A4 2.10330 -0.00070 0.00000 -0.00142 -0.00158 2.10172 A5 2.10981 0.00010 0.00000 0.00031 0.00038 2.11019 A6 2.07008 0.00060 0.00000 0.00111 0.00119 2.07127 A7 2.07862 0.00324 0.00000 0.00319 0.00340 2.08201 A8 2.12407 0.01099 0.00000 0.01687 0.01745 2.14152 A9 2.08050 -0.01423 0.00000 -0.02006 -0.02086 2.05964 A10 2.08061 0.00291 0.00000 0.00343 0.00347 2.08408 A11 2.07798 -0.01209 0.00000 -0.01882 -0.01927 2.05871 A12 2.12459 0.00918 0.00000 0.01538 0.01576 2.14035 A13 2.10235 -0.00065 0.00000 -0.00161 -0.00171 2.10065 A14 2.07073 0.00084 0.00000 0.00164 0.00168 2.07242 A15 2.11010 -0.00019 0.00000 -0.00003 0.00001 2.11012 A16 2.10053 -0.00230 0.00000 -0.00173 -0.00173 2.09880 A17 2.07699 0.00113 0.00000 0.00083 0.00083 2.07782 A18 2.10566 0.00117 0.00000 0.00090 0.00090 2.10656 A19 1.91063 -0.00941 0.00000 -0.00553 -0.00440 1.90623 A20 1.67527 0.03814 0.00000 0.05503 0.05502 1.73029 A21 1.91063 0.00028 0.00000 0.00071 -0.00201 1.90863 A22 2.42721 -0.03586 0.00000 -0.06748 -0.06784 2.35936 A23 1.91063 -0.00517 0.00000 -0.01790 -0.01764 1.89299 A24 1.57798 0.01919 0.00000 0.04834 0.04843 1.62641 A25 1.86853 -0.00450 0.00000 0.00806 0.00879 1.87733 A26 1.67410 0.05005 0.00000 0.06814 0.06870 1.74280 A27 1.86853 -0.00830 0.00000 0.00060 0.00071 1.86925 A28 2.07235 -0.01607 0.00000 -0.02623 -0.02786 2.04449 A29 1.87543 0.00375 0.00000 -0.00383 -0.00490 1.87052 A30 2.07236 -0.01787 0.00000 -0.02965 -0.03079 2.04157 A31 1.91693 -0.06188 0.00000 -0.08429 -0.08380 1.83313 A32 2.69778 0.07987 0.00000 0.10403 0.10375 2.80153 A33 1.24564 0.05855 0.00000 0.07556 0.07531 1.32095 A34 1.66848 -0.01799 0.00000 -0.01974 -0.01999 1.64849 A35 1.45214 0.02133 0.00000 0.02847 0.02845 1.48059 A36 3.16257 -0.00333 0.00000 -0.00873 -0.00849 3.15408 A37 3.14162 0.00413 0.00000 0.00676 0.00629 3.14791 D1 -0.00019 0.00108 0.00000 0.00223 0.00219 0.00199 D2 -3.14154 -0.00098 0.00000 -0.00211 -0.00209 3.13956 D3 3.14151 0.00139 0.00000 0.00289 0.00283 -3.13885 D4 0.00016 -0.00067 0.00000 -0.00145 -0.00144 -0.00128 D5 -0.00005 0.00150 0.00000 0.00309 0.00302 0.00297 D6 -3.14148 -0.00020 0.00000 -0.00042 -0.00045 3.14126 D7 3.14144 0.00119 0.00000 0.00244 0.00239 -3.13936 D8 0.00001 -0.00051 0.00000 -0.00108 -0.00108 -0.00107 D9 0.00030 -0.00397 0.00000 -0.00820 -0.00803 -0.00773 D10 -3.14138 -0.00172 0.00000 -0.00399 -0.00399 3.13782 D11 -3.14153 -0.00196 0.00000 -0.00396 -0.00385 3.13780 D12 -0.00002 0.00029 0.00000 0.00026 0.00019 0.00017 D13 -0.00017 0.00430 0.00000 0.00889 0.00868 0.00852 D14 3.14150 0.00884 0.00000 0.01852 0.01817 -3.12351 D15 3.14150 0.00211 0.00000 0.00478 0.00483 -3.13685 D16 -0.00001 0.00664 0.00000 0.01441 0.01432 0.01430 D17 0.56843 0.01159 0.00000 0.02396 0.02341 0.59184 D18 -3.14151 -0.01068 0.00000 -0.02259 -0.02295 3.11872 D19 -1.52596 0.02352 0.00000 0.04883 0.04875 -1.47722 D20 -2.57324 0.01385 0.00000 0.02818 0.02740 -2.54584 D21 0.00000 -0.00843 0.00000 -0.01837 -0.01895 -0.01895 D22 1.61555 0.02577 0.00000 0.05305 0.05274 1.66829 D23 -0.00007 -0.00181 0.00000 -0.00376 -0.00362 -0.00369 D24 -3.14138 0.00011 0.00000 0.00023 0.00030 -3.14108 D25 3.14145 -0.00647 0.00000 -0.01366 -0.01357 3.12787 D26 0.00014 -0.00455 0.00000 -0.00967 -0.00965 -0.00951 D27 -2.13815 -0.00279 0.00000 -0.00368 -0.00423 -2.14238 D28 0.00002 -0.00027 0.00000 -0.00050 -0.00042 -0.00040 D29 2.13820 -0.00094 0.00000 -0.00343 -0.00318 2.13503 D30 1.00352 0.00186 0.00000 0.00621 0.00559 1.00910 D31 -3.14150 0.00438 0.00000 0.00939 0.00940 -3.13210 D32 -1.00331 0.00372 0.00000 0.00645 0.00664 -0.99667 D33 0.00018 -0.00111 0.00000 -0.00228 -0.00228 -0.00210 D34 -3.14158 0.00062 0.00000 0.00130 0.00125 -3.14033 D35 3.14149 -0.00308 0.00000 -0.00636 -0.00628 3.13520 D36 -0.00027 -0.00134 0.00000 -0.00278 -0.00276 -0.00303 D37 0.00001 0.00766 0.00000 0.01676 0.01670 0.01671 D38 -3.14155 0.00026 0.00000 0.00166 0.00185 -3.13971 D39 3.14158 0.00354 0.00000 0.01000 0.01040 -3.13120 D40 2.25558 0.01152 0.00000 0.02039 0.01980 2.27538 D41 -0.88599 0.00411 0.00000 0.00529 0.00495 -0.88104 D42 -0.88604 0.00739 0.00000 0.01363 0.01351 -0.87253 D43 -1.91337 0.00348 0.00000 0.00806 0.00685 -1.90652 D44 1.22825 -0.00393 0.00000 -0.00704 -0.00800 1.22026 D45 1.22820 -0.00065 0.00000 0.00130 0.00056 1.22876 D46 -0.00002 -0.00471 0.00000 -0.01036 -0.01024 -0.01026 D47 3.14156 -0.00152 0.00000 -0.00384 -0.00527 3.13629 D48 1.97489 0.01641 0.00000 0.03379 0.03371 2.00861 D49 -1.16671 0.01960 0.00000 0.04031 0.03869 -1.12803 D50 -1.97493 -0.02068 0.00000 -0.04443 -0.04320 -2.01812 D51 1.16665 -0.01749 0.00000 -0.03792 -0.03822 1.12843 Item Value Threshold Converged? Maximum Force 0.109129 0.000450 NO RMS Force 0.026568 0.000300 NO Maximum Displacement 0.213206 0.001800 NO RMS Displacement 0.044690 0.001200 NO Predicted change in Energy=-7.220289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767744 -1.913920 0.015074 2 6 0 -1.389313 -1.919924 0.018284 3 6 0 -0.665410 -0.699234 0.030851 4 6 0 -1.372113 0.522897 0.030522 5 6 0 -2.791320 0.507301 0.028175 6 6 0 -3.474989 -0.689919 0.021846 7 1 0 1.189204 -1.476606 -0.533173 8 1 0 -3.332290 -2.855161 0.007961 9 1 0 -0.829520 -2.864363 0.015010 10 6 0 0.800689 -0.647279 0.039437 11 6 0 -0.595038 1.766229 0.020264 12 1 0 -3.329631 1.463808 0.027444 13 1 0 -4.572343 -0.708465 0.018808 14 1 0 -0.889957 2.343404 0.888945 15 16 0 1.019887 1.108795 0.012943 16 1 0 1.160847 -0.738019 1.068916 17 1 0 -0.901785 2.326638 -0.855606 18 8 0 1.744326 2.555459 -0.006410 19 8 0 2.546537 0.509575 0.015751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378448 0.000000 3 C 2.428069 1.419253 0.000000 4 C 2.808221 2.442913 1.411749 0.000000 5 C 2.421372 2.803060 2.444428 1.419295 0.000000 6 C 1.413655 2.421356 2.809609 2.427568 1.378688 7 H 4.018614 2.673834 2.088546 3.297895 4.482808 8 H 1.097587 2.156370 3.429402 3.905648 3.405761 9 H 2.158716 1.097881 2.171397 3.430478 3.900891 10 C 3.786646 2.533018 1.467044 2.467885 3.773024 11 C 4.273661 3.770756 2.466490 1.466228 2.531525 12 H 3.424167 3.900584 3.431739 2.171911 1.097581 13 H 2.170188 3.405776 3.906963 3.428974 2.156436 14 H 4.734400 4.379883 3.169289 2.069688 2.779817 15 S 4.845923 3.870067 2.471744 2.462773 3.858410 16 H 4.234047 3.000674 2.101023 3.013977 4.272422 17 H 4.714045 4.362873 3.161896 2.063955 2.767923 18 O 6.350952 5.463457 4.049845 3.720868 4.976770 19 O 5.840797 4.625299 3.431916 3.918700 5.337872 6 7 8 9 10 6 C 0.000000 7 H 4.762522 0.000000 8 H 2.169983 4.757851 0.000000 9 H 3.424435 2.510303 2.502797 0.000000 10 C 4.275926 1.080097 4.685856 2.752024 0.000000 11 C 3.785074 3.742431 5.371215 4.636528 2.788089 12 H 2.158634 5.420350 4.319014 4.998377 4.638574 13 H 1.097515 5.838677 2.479144 4.319333 5.373419 14 H 4.078640 4.575785 5.810869 5.280933 3.538945 15 S 4.841422 2.647869 5.886801 4.382499 1.769900 16 H 4.752856 1.764371 5.078996 3.097356 1.094429 17 H 4.060901 4.352111 5.788277 5.263999 3.541709 18 O 6.146099 4.104045 7.419370 5.999967 3.339174 19 O 6.139837 2.467506 6.773634 4.772967 2.094483 11 12 13 14 15 11 C 0.000000 12 H 2.751274 0.000000 13 H 4.684343 2.502634 0.000000 14 H 1.083843 2.732742 4.861174 0.000000 15 S 1.743633 4.364006 5.880094 2.437036 0.000000 16 H 3.233274 5.108531 5.828642 3.705854 2.132058 17 H 1.084113 2.723727 4.842463 1.744672 2.435230 18 O 2.469053 5.190172 7.110144 2.790354 1.618030 19 O 3.383592 5.953154 7.222332 3.991853 1.640040 16 17 18 19 16 H 0.000000 17 H 4.165377 0.000000 18 O 3.513370 2.788440 0.000000 19 O 2.141444 3.993984 2.197652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.123992 0.734126 -0.015673 2 6 0 1.921125 1.407350 -0.015495 3 6 0 0.696380 0.690433 0.002020 4 6 0 0.722345 -0.721056 0.009763 5 6 0 1.971349 -1.395140 0.010422 6 6 0 3.149530 -0.679220 -0.000819 7 1 0 -0.549626 2.265892 -0.570187 8 1 0 4.073928 1.283852 -0.026588 9 1 0 1.889102 2.504722 -0.025037 10 6 0 -0.611255 1.355470 0.007692 11 6 0 -0.559899 -1.432144 0.004461 12 1 0 1.978730 -2.492682 0.015977 13 1 0 4.118422 -1.194766 -0.001566 14 1 0 -0.581011 -2.074949 0.876854 15 16 0 -1.653975 -0.074555 -0.009891 16 1 0 -0.881626 1.615267 1.035885 17 1 0 -0.563736 -2.076013 -0.867732 18 8 0 -2.988713 -0.989062 -0.023087 19 8 0 -2.699035 1.189394 -0.013610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6413044 0.6831176 0.5462276 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0590518418 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000114 0.000670 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.117432605305 A.U. after 19 cycles NFock= 18 Conv=0.56D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.012892924 0.001300838 0.000061483 2 6 0.014992148 0.004324058 0.000233843 3 6 -0.045297866 -0.017683955 -0.000787974 4 6 -0.036595943 -0.034595581 0.000205797 5 6 0.011126971 0.011610292 -0.000581078 6 6 -0.005095930 -0.011432500 -0.000198580 7 1 0.021265384 0.007989859 -0.013900294 8 1 0.002055178 0.002756659 -0.000012797 9 1 -0.002153545 0.002874795 -0.000033874 10 6 -0.070631187 -0.001305352 0.022063679 11 6 -0.014261434 -0.033883408 0.002393985 12 1 0.001341684 -0.003506901 0.000102912 13 1 0.003484728 0.000422288 0.000116473 14 1 0.006376891 0.017629272 0.010042123 15 16 0.244091892 0.097507405 -0.029193742 16 1 0.010637449 -0.027354430 0.017865178 17 1 0.006029055 0.017954620 -0.010749889 18 8 -0.074346619 -0.057630993 0.000895955 19 8 -0.060125931 0.023023035 0.001476800 ------------------------------------------------------------------- Cartesian Forces: Max 0.244091892 RMS 0.041542268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084825111 RMS 0.018198746 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.20D-02 DEPred=-7.22D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7638D-01 Trust test= 9.98D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08706999 RMS(Int)= 0.00573575 Iteration 2 RMS(Cart)= 0.00446487 RMS(Int)= 0.00320626 Iteration 3 RMS(Cart)= 0.00003751 RMS(Int)= 0.00320612 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00320612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60489 0.00852 0.02134 0.00000 0.02144 2.62632 R2 2.67142 -0.00459 -0.00897 0.00000 -0.00860 2.66282 R3 2.07414 -0.00342 -0.00910 0.00000 -0.00910 2.06504 R4 2.68200 -0.00848 -0.01043 0.00000 -0.01069 2.67130 R5 2.07469 -0.00357 -0.00926 0.00000 -0.00926 2.06543 R6 2.66782 -0.01493 -0.02691 0.00000 -0.02960 2.63822 R7 2.77231 0.03388 0.17011 0.00000 0.16799 2.94030 R8 2.68208 -0.00855 -0.00916 0.00000 -0.00925 2.67282 R9 2.77077 0.03683 0.16684 0.00000 0.16673 2.93750 R10 2.60534 0.00806 0.02021 0.00000 0.02049 2.62583 R11 2.07413 -0.00371 -0.00993 0.00000 -0.00993 2.06420 R12 2.07400 -0.00349 -0.00921 0.00000 -0.00921 2.06479 R13 2.04109 0.00888 0.03816 0.00000 0.03816 2.07925 R14 3.34463 0.05253 0.22639 0.00000 0.22768 3.57231 R15 2.06817 0.02257 0.09233 0.00000 0.09233 2.16050 R16 2.04817 0.01570 0.05232 0.00000 0.05232 2.10048 R17 3.29499 0.02788 0.10486 0.00000 0.10723 3.40222 R18 2.04868 0.01626 0.05334 0.00000 0.05334 2.10202 R19 3.05763 -0.08483 -0.19642 0.00000 -0.19642 2.86122 R20 3.09923 -0.06438 -0.11323 0.00000 -0.11323 2.98600 A1 2.09908 -0.00191 -0.00377 0.00000 -0.00394 2.09514 A2 2.10671 0.00060 0.00202 0.00000 0.00210 2.10881 A3 2.07740 0.00131 0.00175 0.00000 0.00184 2.07924 A4 2.10172 -0.00205 -0.00316 0.00000 -0.00397 2.09774 A5 2.11019 0.00062 0.00077 0.00000 0.00116 2.11135 A6 2.07127 0.00143 0.00238 0.00000 0.00276 2.07403 A7 2.08201 0.00373 0.00680 0.00000 0.00796 2.08997 A8 2.14152 0.00723 0.03490 0.00000 0.03794 2.17946 A9 2.05964 -0.01097 -0.04171 0.00000 -0.04594 2.01370 A10 2.08408 0.00419 0.00694 0.00000 0.00705 2.09113 A11 2.05871 -0.00940 -0.03855 0.00000 -0.04085 2.01786 A12 2.14035 0.00518 0.03152 0.00000 0.03348 2.17383 A13 2.10065 -0.00212 -0.00341 0.00000 -0.00388 2.09677 A14 2.07242 0.00164 0.00337 0.00000 0.00358 2.07599 A15 2.11012 0.00048 0.00003 0.00000 0.00025 2.11036 A16 2.09880 -0.00186 -0.00346 0.00000 -0.00345 2.09535 A17 2.07782 0.00131 0.00166 0.00000 0.00164 2.07946 A18 2.10656 0.00055 0.00179 0.00000 0.00177 2.10833 A19 1.90623 -0.00365 -0.00881 0.00000 -0.00209 1.90414 A20 1.73029 0.03153 0.11004 0.00000 0.10903 1.83932 A21 1.90863 -0.00168 -0.00401 0.00000 -0.01986 1.88877 A22 2.35936 -0.03267 -0.13569 0.00000 -0.13678 2.22258 A23 1.89299 -0.00228 -0.03528 0.00000 -0.03326 1.85974 A24 1.62641 0.01289 0.09686 0.00000 0.09725 1.72366 A25 1.87733 -0.00156 0.01759 0.00000 0.02156 1.89889 A26 1.74280 0.03591 0.13741 0.00000 0.14010 1.88290 A27 1.86925 -0.00452 0.00143 0.00000 0.00208 1.87132 A28 2.04449 -0.01361 -0.05572 0.00000 -0.06543 1.97906 A29 1.87052 0.00238 -0.00981 0.00000 -0.01662 1.85390 A30 2.04157 -0.01476 -0.06158 0.00000 -0.06756 1.97401 A31 1.83313 -0.04722 -0.16759 0.00000 -0.16398 1.66915 A32 2.80153 0.07001 0.20750 0.00000 0.20538 3.00691 A33 1.32095 0.03850 0.15062 0.00000 0.14871 1.46966 A34 1.64849 -0.02281 -0.03998 0.00000 -0.04147 1.60702 A35 1.48059 0.03151 0.05691 0.00000 0.05670 1.53729 A36 3.15408 -0.00872 -0.01698 0.00000 -0.01527 3.13880 A37 3.14791 0.00564 0.01258 0.00000 0.00918 3.15709 D1 0.00199 0.00079 0.00437 0.00000 0.00417 0.00617 D2 3.13956 -0.00069 -0.00417 0.00000 -0.00383 3.13573 D3 -3.13885 0.00099 0.00566 0.00000 0.00525 -3.13359 D4 -0.00128 -0.00049 -0.00288 0.00000 -0.00275 -0.00403 D5 0.00297 0.00111 0.00605 0.00000 0.00554 0.00851 D6 3.14126 -0.00013 -0.00089 0.00000 -0.00107 3.14019 D7 -3.13936 0.00091 0.00478 0.00000 0.00447 -3.13488 D8 -0.00107 -0.00033 -0.00216 0.00000 -0.00213 -0.00321 D9 -0.00773 -0.00292 -0.01606 0.00000 -0.01496 -0.02269 D10 3.13782 -0.00125 -0.00797 0.00000 -0.00755 3.13028 D11 3.13780 -0.00148 -0.00771 0.00000 -0.00712 3.13068 D12 0.00017 0.00020 0.00038 0.00000 0.00029 0.00046 D13 0.00852 0.00316 0.01737 0.00000 0.01593 0.02444 D14 -3.12351 0.00663 0.03634 0.00000 0.03397 -3.08954 D15 -3.13685 0.00160 0.00965 0.00000 0.00937 -3.12748 D16 0.01430 0.00508 0.02863 0.00000 0.02742 0.04172 D17 0.59184 0.01080 0.04681 0.00000 0.04363 0.63547 D18 3.11872 -0.00861 -0.04590 0.00000 -0.04747 3.07125 D19 -1.47722 0.01671 0.09750 0.00000 0.09583 -1.38139 D20 -2.54584 0.01242 0.05480 0.00000 0.05065 -2.49519 D21 -0.01895 -0.00698 -0.03791 0.00000 -0.04046 -0.05941 D22 1.66829 0.01833 0.10549 0.00000 0.10284 1.77113 D23 -0.00369 -0.00127 -0.00723 0.00000 -0.00621 -0.00990 D24 -3.14108 0.00010 0.00061 0.00000 0.00112 -3.13996 D25 3.12787 -0.00500 -0.02714 0.00000 -0.02641 3.10147 D26 -0.00951 -0.00363 -0.01930 0.00000 -0.01908 -0.02859 D27 -2.14238 -0.00181 -0.00846 0.00000 -0.01250 -2.15489 D28 -0.00040 -0.00026 -0.00084 0.00000 -0.00072 -0.00112 D29 2.13503 -0.00157 -0.00635 0.00000 -0.00483 2.13020 D30 1.00910 0.00180 0.01117 0.00000 0.00669 1.01579 D31 -3.13210 0.00335 0.01879 0.00000 0.01847 -3.11363 D32 -0.99667 0.00204 0.01328 0.00000 0.01436 -0.98231 D33 -0.00210 -0.00087 -0.00455 0.00000 -0.00457 -0.00667 D34 -3.14033 0.00038 0.00250 0.00000 0.00215 -3.13818 D35 3.13520 -0.00227 -0.01257 0.00000 -0.01204 3.12316 D36 -0.00303 -0.00101 -0.00552 0.00000 -0.00532 -0.00835 D37 0.01671 0.00575 0.03339 0.00000 0.03256 0.04927 D38 -3.13971 -0.00051 0.00369 0.00000 0.00648 -3.13323 D39 -3.13120 0.00010 0.02081 0.00000 0.02338 -3.10783 D40 2.27538 0.01075 0.03960 0.00000 0.03508 2.31045 D41 -0.88104 0.00450 0.00990 0.00000 0.00899 -0.87204 D42 -0.87253 0.00511 0.02702 0.00000 0.02589 -0.84664 D43 -1.90652 0.00125 0.01371 0.00000 0.00546 -1.90106 D44 1.22026 -0.00500 -0.01599 0.00000 -0.02062 1.19963 D45 1.22876 -0.00439 0.00112 0.00000 -0.00372 1.22504 D46 -0.01026 -0.00338 -0.02048 0.00000 -0.01944 -0.02970 D47 3.13629 -0.00228 -0.01054 0.00000 -0.01891 3.11739 D48 2.00861 0.01218 0.06743 0.00000 0.06591 2.07452 D49 -1.12803 0.01328 0.07737 0.00000 0.06645 -1.06158 D50 -2.01812 -0.01470 -0.08639 0.00000 -0.07825 -2.09638 D51 1.12843 -0.01360 -0.07645 0.00000 -0.07772 1.05071 Item Value Threshold Converged? Maximum Force 0.084825 0.000450 NO RMS Force 0.018199 0.000300 NO Maximum Displacement 0.432816 0.001800 NO RMS Displacement 0.089033 0.001200 NO Predicted change in Energy=-5.881021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849327 -1.946130 0.002669 2 6 0 -1.459675 -1.963106 0.012474 3 6 0 -0.734165 -0.750484 0.050287 4 6 0 -1.418439 0.466407 0.050291 5 6 0 -2.832769 0.477858 0.042475 6 6 0 -3.539995 -0.718067 0.022912 7 1 0 1.245627 -1.439559 -0.547657 8 1 0 -3.420578 -2.877447 -0.018967 9 1 0 -0.908618 -2.906951 0.002562 10 6 0 0.817781 -0.642821 0.079079 11 6 0 -0.526329 1.739038 0.020530 12 1 0 -3.353678 1.437977 0.041022 13 1 0 -4.632588 -0.721816 0.013507 14 1 0 -0.779576 2.374547 0.896594 15 16 0 1.193760 1.207940 -0.003865 16 1 0 1.170289 -0.844355 1.147830 17 1 0 -0.815646 2.322967 -0.880926 18 8 0 1.691398 2.636605 -0.065039 19 8 0 2.702568 0.738611 -0.000735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389791 0.000000 3 C 2.430175 1.413594 0.000000 4 C 2.805360 2.430157 1.396086 0.000000 5 C 2.424372 2.800820 2.431672 1.414398 0.000000 6 C 1.409103 2.424451 2.806152 2.429965 1.389528 7 H 4.162706 2.811851 2.179893 3.329789 4.545114 8 H 1.092770 2.163827 3.427183 3.898040 3.406959 9 H 2.165532 1.092980 2.164038 3.411999 3.893698 10 C 3.892575 2.633324 1.555942 2.496377 3.818871 11 C 4.356272 3.817993 2.498360 1.554457 2.628826 12 H 3.421699 3.892997 3.413400 2.165452 1.092326 13 H 2.163118 3.407078 3.898702 3.426949 2.163193 14 H 4.873523 4.478776 3.237918 2.182973 2.922764 15 S 5.127841 4.134793 2.748682 2.715951 4.092445 16 H 4.322340 3.075280 2.200081 3.102290 4.358272 17 H 4.810592 4.425309 3.212460 2.162716 2.885461 18 O 6.451685 5.576075 4.167617 3.793963 5.013965 19 O 6.166960 4.962229 3.745817 4.130303 5.541644 6 7 8 9 10 6 C 0.000000 7 H 4.873220 0.000000 8 H 2.163085 4.911263 0.000000 9 H 3.422831 2.663973 2.512225 0.000000 10 C 4.358788 1.100292 4.792374 2.848261 0.000000 11 C 3.888388 3.683224 5.448869 4.661725 2.735564 12 H 2.164155 5.457138 4.316359 4.985799 4.661785 13 H 1.092639 5.948400 2.473210 4.317741 5.451336 14 H 4.236448 4.553538 5.949503 5.358186 3.510611 15 S 5.110642 2.703267 6.163013 4.620861 1.890385 16 H 4.844396 1.798505 5.154701 3.144487 1.143287 17 H 4.181734 4.303082 5.879877 5.304832 3.519317 18 O 6.215227 4.128771 7.519255 6.123371 3.396854 19 O 6.410310 2.676981 7.111198 5.131355 2.338194 11 12 13 14 15 11 C 0.000000 12 H 2.843407 0.000000 13 H 4.787193 2.510193 0.000000 14 H 1.111528 2.869698 5.021255 0.000000 15 S 1.800379 4.553474 6.137637 2.462895 0.000000 16 H 3.289868 5.186554 5.913974 3.771793 2.353480 17 H 1.112340 2.841620 4.963846 1.778634 2.459721 18 O 2.394006 5.186594 7.160863 2.664419 1.514091 19 O 3.380396 6.096636 7.479142 3.950546 1.580121 16 17 18 19 16 H 0.000000 17 H 4.253436 0.000000 18 O 3.722860 2.655053 0.000000 19 O 2.484525 3.957619 2.151506 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.250971 0.696920 -0.043857 2 6 0 2.051883 1.399513 -0.035494 3 6 0 0.821584 0.705390 0.017455 4 6 0 0.813996 -0.690579 0.033893 5 6 0 2.037272 -1.400562 0.027468 6 6 0 3.243524 -0.711682 -0.007031 7 1 0 -0.561161 2.276873 -0.591142 8 1 0 4.208110 1.223156 -0.077106 9 1 0 2.040055 2.492193 -0.058170 10 6 0 -0.580100 1.380228 0.046283 11 6 0 -0.591151 -1.355187 0.019908 12 1 0 2.014785 -2.492595 0.038965 13 1 0 4.194738 -1.249251 -0.015524 14 1 0 -0.680606 -2.022410 0.904388 15 16 0 -1.823148 -0.042757 -0.012906 16 1 0 -0.780617 1.742336 1.112011 17 1 0 -0.633828 -2.016313 -0.873619 18 8 0 -2.962910 -1.038529 -0.055924 19 8 0 -2.901963 1.111765 -0.017208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6869988 0.6258235 0.5110451 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5794279285 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001525 -0.000261 0.000560 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.542098245855E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.002518810 0.002896695 0.000274654 2 6 0.012719619 0.005096230 0.001796382 3 6 0.031958288 -0.003045976 -0.001147633 4 6 0.010281635 0.023627724 -0.001010617 5 6 0.011974640 0.009023330 -0.000790654 6 6 0.001094168 -0.003828126 -0.000475115 7 1 0.008327467 0.017744310 -0.002623729 8 1 0.001913594 0.000951557 -0.000113453 9 1 -0.001662811 0.001262210 -0.000223661 10 6 -0.068674396 0.015787846 0.030884243 11 6 -0.033082376 -0.049958960 0.003340339 12 1 0.000146424 -0.001922230 0.000346348 13 1 0.001798518 0.001129076 0.000286804 14 1 0.005344271 0.000684248 -0.004627057 15 16 0.125806233 0.006112183 -0.017109519 16 1 -0.002224896 -0.006242168 -0.017159129 17 1 0.006069887 0.002271665 0.004142655 18 8 -0.047100088 -0.010557767 0.000573296 19 8 -0.062171365 -0.011031848 0.003635847 ------------------------------------------------------------------- Cartesian Forces: Max 0.125806233 RMS 0.024782983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056081616 RMS 0.012263995 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01559 0.01589 0.01626 0.01787 0.01805 Eigenvalues --- 0.01816 0.02017 0.02019 0.02129 0.02159 Eigenvalues --- 0.02199 0.02292 0.03881 0.05343 0.06917 Eigenvalues --- 0.07410 0.08948 0.09795 0.10215 0.10485 Eigenvalues --- 0.14040 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.20114 0.22000 0.22643 0.24121 0.24656 Eigenvalues --- 0.25293 0.32418 0.33416 0.33650 0.33664 Eigenvalues --- 0.33685 0.33703 0.36422 0.37230 0.37230 Eigenvalues --- 0.37247 0.37681 0.38648 0.39772 0.40066 Eigenvalues --- 0.40212 0.41751 0.42661 0.48461 0.49067 Eigenvalues --- 0.49935 RFO step: Lambda=-5.46102392D-02 EMin= 1.55921661D-02 Quartic linear search produced a step of 0.17177. Iteration 1 RMS(Cart)= 0.00520844 RMS(Int)= 0.04459633 Iteration 2 RMS(Cart)= 0.00003819 RMS(Int)= 0.04456084 Iteration 3 RMS(Cart)= 0.00003783 RMS(Int)= 0.04452568 Iteration 4 RMS(Cart)= 0.00003749 RMS(Int)= 0.04449083 Iteration 5 RMS(Cart)= 0.00003715 RMS(Int)= 0.04445631 Iteration 6 RMS(Cart)= 0.00003681 RMS(Int)= 0.04442210 Iteration 7 RMS(Cart)= 0.00003647 RMS(Int)= 0.04438820 Iteration 8 RMS(Cart)= 0.00003614 RMS(Int)= 0.04435460 Iteration 9 RMS(Cart)= 0.00003582 RMS(Int)= 0.04432131 Iteration 10 RMS(Cart)= 0.00003550 RMS(Int)= 0.04428832 Iteration 11 RMS(Cart)= 0.00003518 RMS(Int)= 0.04425563 Iteration 12 RMS(Cart)= 0.00003486 RMS(Int)= 0.04422323 Iteration 13 RMS(Cart)= 0.00003455 RMS(Int)= 0.04419112 Iteration 14 RMS(Cart)= 0.00003424 RMS(Int)= 0.04415929 Iteration 15 RMS(Cart)= 0.00003394 RMS(Int)= 0.04412775 Iteration 16 RMS(Cart)= 0.00003364 RMS(Int)= 0.04409649 Iteration 17 RMS(Cart)= 0.00003334 RMS(Int)= 0.04406550 Iteration 18 RMS(Cart)= 0.00003304 RMS(Int)= 0.04403479 Iteration 19 RMS(Cart)= 0.00003275 RMS(Int)= 0.04400435 Iteration 20 RMS(Cart)= 0.00003247 RMS(Int)= 0.04397417 Iteration 21 RMS(Cart)= 0.00003218 RMS(Int)= 0.04394427 Iteration 22 RMS(Cart)= 0.00003190 RMS(Int)= 0.04391462 Iteration 23 RMS(Cart)= 0.00003162 RMS(Int)= 0.04388523 Iteration 24 RMS(Cart)= 0.00003135 RMS(Int)= 0.04385610 Iteration 25 RMS(Cart)= 0.00003107 RMS(Int)= 0.04382721 Iteration 26 RMS(Cart)= 0.00003081 RMS(Int)= 0.04379858 Iteration 27 RMS(Cart)= 0.00003054 RMS(Int)= 0.04377020 Iteration 28 RMS(Cart)= 0.00003028 RMS(Int)= 0.04374206 Iteration 29 RMS(Cart)= 0.00003002 RMS(Int)= 0.04371417 Iteration 30 RMS(Cart)= 0.00002976 RMS(Int)= 0.04368651 Iteration 31 RMS(Cart)= 0.00002950 RMS(Int)= 0.04365909 Iteration 32 RMS(Cart)= 0.00002925 RMS(Int)= 0.04363191 Iteration 33 RMS(Cart)= 0.00002900 RMS(Int)= 0.04360495 Iteration 34 RMS(Cart)= 0.00002876 RMS(Int)= 0.04357823 Iteration 35 RMS(Cart)= 0.00002851 RMS(Int)= 0.04355173 Iteration 36 RMS(Cart)= 0.00002827 RMS(Int)= 0.04352546 Iteration 37 RMS(Cart)= 0.00002803 RMS(Int)= 0.04349941 Iteration 38 RMS(Cart)= 0.00002779 RMS(Int)= 0.04347357 Iteration 39 RMS(Cart)= 0.00002756 RMS(Int)= 0.04344796 Iteration 40 RMS(Cart)= 0.00002733 RMS(Int)= 0.04342256 Iteration 41 RMS(Cart)= 0.00002710 RMS(Int)= 0.04339738 Iteration 42 RMS(Cart)= 0.00002687 RMS(Int)= 0.04337240 Iteration 43 RMS(Cart)= 0.00002665 RMS(Int)= 0.04334764 Iteration 44 RMS(Cart)= 0.00002643 RMS(Int)= 0.04332308 Iteration 45 RMS(Cart)= 0.00002621 RMS(Int)= 0.04329872 Iteration 46 RMS(Cart)= 0.00002599 RMS(Int)= 0.04327457 Iteration 47 RMS(Cart)= 0.00002577 RMS(Int)= 0.04325061 Iteration 48 RMS(Cart)= 0.00002556 RMS(Int)= 0.04322686 Iteration 49 RMS(Cart)= 0.00002535 RMS(Int)= 0.04320330 Iteration 50 RMS(Cart)= 0.00002514 RMS(Int)= 0.04317993 Iteration 51 RMS(Cart)= 0.00002494 RMS(Int)= 0.04315676 Iteration 52 RMS(Cart)= 0.00002473 RMS(Int)= 0.04313378 Iteration 53 RMS(Cart)= 0.00002453 RMS(Int)= 0.04311098 Iteration 54 RMS(Cart)= 0.00002433 RMS(Int)= 0.04308837 Iteration 55 RMS(Cart)= 0.00002413 RMS(Int)= 0.04306595 Iteration 56 RMS(Cart)= 0.00002393 RMS(Int)= 0.04304371 Iteration 57 RMS(Cart)= 0.00002374 RMS(Int)= 0.04302164 Iteration 58 RMS(Cart)= 0.00002355 RMS(Int)= 0.04299976 Iteration 59 RMS(Cart)= 0.00002336 RMS(Int)= 0.04297806 Iteration 60 RMS(Cart)= 0.00002317 RMS(Int)= 0.04295653 Iteration 61 RMS(Cart)= 0.00002298 RMS(Int)= 0.04293517 Iteration 62 RMS(Cart)= 0.00002280 RMS(Int)= 0.04291398 Iteration 63 RMS(Cart)= 0.00002261 RMS(Int)= 0.04289297 Iteration 64 RMS(Cart)= 0.00002243 RMS(Int)= 0.04287212 Iteration 65 RMS(Cart)= 0.00002225 RMS(Int)= 0.04285145 Iteration 66 RMS(Cart)= 0.00002207 RMS(Int)= 0.04283093 Iteration 67 RMS(Cart)= 0.00002190 RMS(Int)= 0.04281058 Iteration 68 RMS(Cart)= 0.00002172 RMS(Int)= 0.04279039 Iteration 69 RMS(Cart)= 0.00002155 RMS(Int)= 0.04277037 Iteration 70 RMS(Cart)= 0.00002138 RMS(Int)= 0.04275050 Iteration 71 RMS(Cart)= 0.00002121 RMS(Int)= 0.04273079 Iteration 72 RMS(Cart)= 0.00002104 RMS(Int)= 0.04271123 Iteration 73 RMS(Cart)= 0.00002088 RMS(Int)= 0.04269183 Iteration 74 RMS(Cart)= 0.00002071 RMS(Int)= 0.04267259 Iteration 75 RMS(Cart)= 0.00002055 RMS(Int)= 0.04265349 Iteration 76 RMS(Cart)= 0.00002039 RMS(Int)= 0.04263455 Iteration 77 RMS(Cart)= 0.00002023 RMS(Int)= 0.04261575 Iteration 78 RMS(Cart)= 0.00002007 RMS(Int)= 0.04259710 Iteration 79 RMS(Cart)= 0.00001991 RMS(Int)= 0.04257860 Iteration 80 RMS(Cart)= 0.00001976 RMS(Int)= 0.04256024 Iteration 81 RMS(Cart)= 0.00001960 RMS(Int)= 0.04254202 Iteration 82 RMS(Cart)= 0.00001945 RMS(Int)= 0.04252395 Iteration 83 RMS(Cart)= 0.00001930 RMS(Int)= 0.04250601 Iteration 84 RMS(Cart)= 0.00001915 RMS(Int)= 0.04248822 Iteration 85 RMS(Cart)= 0.00001900 RMS(Int)= 0.04247056 Iteration 86 RMS(Cart)= 0.00001885 RMS(Int)= 0.04245304 Iteration 87 RMS(Cart)= 0.00001871 RMS(Int)= 0.04243566 Iteration 88 RMS(Cart)= 0.00001856 RMS(Int)= 0.04241841 Iteration 89 RMS(Cart)= 0.00001842 RMS(Int)= 0.04240129 Iteration 90 RMS(Cart)= 0.00001828 RMS(Int)= 0.04238431 Iteration 91 RMS(Cart)= 0.00001814 RMS(Int)= 0.04236745 Iteration 92 RMS(Cart)= 0.00001800 RMS(Int)= 0.04235073 Iteration 93 RMS(Cart)= 0.00001786 RMS(Int)= 0.04233413 Iteration 94 RMS(Cart)= 0.00001772 RMS(Int)= 0.04231766 Iteration 95 RMS(Cart)= 0.00001759 RMS(Int)= 0.04230131 Iteration 96 RMS(Cart)= 0.00001745 RMS(Int)= 0.04228509 Iteration 97 RMS(Cart)= 0.00001732 RMS(Int)= 0.04226900 Iteration 98 RMS(Cart)= 0.00001719 RMS(Int)= 0.04225302 Iteration 99 RMS(Cart)= 0.00001706 RMS(Int)= 0.04223717 Iteration100 RMS(Cart)= 0.00001693 RMS(Int)= 0.04222144 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 4.00D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00479862 RMS(Int)= 0.04064503 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.04063313 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.04062131 Iteration 4 RMS(Cart)= 0.00001248 RMS(Int)= 0.04060957 Iteration 5 RMS(Cart)= 0.00001239 RMS(Int)= 0.04059791 Iteration 6 RMS(Cart)= 0.00001231 RMS(Int)= 0.04058634 Iteration 7 RMS(Cart)= 0.00001222 RMS(Int)= 0.04057484 Iteration 8 RMS(Cart)= 0.00001214 RMS(Int)= 0.04056343 Iteration 9 RMS(Cart)= 0.00001205 RMS(Int)= 0.04055209 Iteration 10 RMS(Cart)= 0.00001197 RMS(Int)= 0.04054083 Iteration 11 RMS(Cart)= 0.00001189 RMS(Int)= 0.04052964 Iteration 12 RMS(Cart)= 0.00001181 RMS(Int)= 0.04051854 Iteration 13 RMS(Cart)= 0.00001173 RMS(Int)= 0.04050751 Iteration 14 RMS(Cart)= 0.00001165 RMS(Int)= 0.04049655 Iteration 15 RMS(Cart)= 0.00001157 RMS(Int)= 0.04048567 Iteration 16 RMS(Cart)= 0.00001149 RMS(Int)= 0.04047486 Iteration 17 RMS(Cart)= 0.00001141 RMS(Int)= 0.04046413 Iteration 18 RMS(Cart)= 0.00001133 RMS(Int)= 0.04045347 Iteration 19 RMS(Cart)= 0.00001126 RMS(Int)= 0.04044288 Iteration 20 RMS(Cart)= 0.00001118 RMS(Int)= 0.04043237 Iteration 21 RMS(Cart)= 0.00001110 RMS(Int)= 0.04042192 Iteration 22 RMS(Cart)= 0.00001103 RMS(Int)= 0.04041155 Iteration 23 RMS(Cart)= 0.00001095 RMS(Int)= 0.04040125 Iteration 24 RMS(Cart)= 0.00001088 RMS(Int)= 0.04039102 Iteration 25 RMS(Cart)= 0.00001081 RMS(Int)= 0.04038085 Iteration 26 RMS(Cart)= 0.00001073 RMS(Int)= 0.04037076 Iteration 27 RMS(Cart)= 0.00001066 RMS(Int)= 0.04036073 Iteration 28 RMS(Cart)= 0.00001059 RMS(Int)= 0.04035077 Iteration 29 RMS(Cart)= 0.00001052 RMS(Int)= 0.04034088 Iteration 30 RMS(Cart)= 0.00001045 RMS(Int)= 0.04033105 Iteration 31 RMS(Cart)= 0.00001038 RMS(Int)= 0.04032129 Iteration 32 RMS(Cart)= 0.00001031 RMS(Int)= 0.04031160 Iteration 33 RMS(Cart)= 0.00001024 RMS(Int)= 0.04030197 Iteration 34 RMS(Cart)= 0.00001017 RMS(Int)= 0.04029241 Iteration 35 RMS(Cart)= 0.00001010 RMS(Int)= 0.04028291 Iteration 36 RMS(Cart)= 0.00001003 RMS(Int)= 0.04027347 Iteration 37 RMS(Cart)= 0.00000997 RMS(Int)= 0.04026410 Iteration 38 RMS(Cart)= 0.00000990 RMS(Int)= 0.04025479 Iteration 39 RMS(Cart)= 0.00000983 RMS(Int)= 0.04024554 Iteration 40 RMS(Cart)= 0.00000977 RMS(Int)= 0.04023635 Iteration 41 RMS(Cart)= 0.00000970 RMS(Int)= 0.04022723 Iteration 42 RMS(Cart)= 0.00000964 RMS(Int)= 0.04021816 Iteration 43 RMS(Cart)= 0.00000957 RMS(Int)= 0.04020916 Iteration 44 RMS(Cart)= 0.00000951 RMS(Int)= 0.04020021 Iteration 45 RMS(Cart)= 0.00000945 RMS(Int)= 0.04019133 Iteration 46 RMS(Cart)= 0.00000938 RMS(Int)= 0.04018250 Iteration 47 RMS(Cart)= 0.00000932 RMS(Int)= 0.04017373 Iteration 48 RMS(Cart)= 0.00000926 RMS(Int)= 0.04016502 Iteration 49 RMS(Cart)= 0.00000920 RMS(Int)= 0.04015637 Iteration 50 RMS(Cart)= 0.00000914 RMS(Int)= 0.04014778 Iteration 51 RMS(Cart)= 0.00000908 RMS(Int)= 0.04013924 Iteration 52 RMS(Cart)= 0.00000902 RMS(Int)= 0.04013076 Iteration 53 RMS(Cart)= 0.00000896 RMS(Int)= 0.04012233 Iteration 54 RMS(Cart)= 0.00000890 RMS(Int)= 0.04011396 Iteration 55 RMS(Cart)= 0.00000884 RMS(Int)= 0.04010565 Iteration 56 RMS(Cart)= 0.00000878 RMS(Int)= 0.04009739 Iteration 57 RMS(Cart)= 0.00000872 RMS(Int)= 0.04008918 Iteration 58 RMS(Cart)= 0.00000867 RMS(Int)= 0.04008103 Iteration 59 RMS(Cart)= 0.00000861 RMS(Int)= 0.04007293 Iteration 60 RMS(Cart)= 0.00000855 RMS(Int)= 0.04006489 Iteration 61 RMS(Cart)= 0.00000850 RMS(Int)= 0.04005689 Iteration 62 RMS(Cart)= 0.00000844 RMS(Int)= 0.04004895 Iteration 63 RMS(Cart)= 0.00000839 RMS(Int)= 0.04004107 Iteration 64 RMS(Cart)= 0.00000833 RMS(Int)= 0.04003323 Iteration 65 RMS(Cart)= 0.00000828 RMS(Int)= 0.04002544 Iteration 66 RMS(Cart)= 0.00000822 RMS(Int)= 0.04001771 Iteration 67 RMS(Cart)= 0.00000817 RMS(Int)= 0.04001003 Iteration 68 RMS(Cart)= 0.00000812 RMS(Int)= 0.04000239 Iteration 69 RMS(Cart)= 0.00000806 RMS(Int)= 0.03999481 Iteration 70 RMS(Cart)= 0.00000801 RMS(Int)= 0.03998728 Iteration 71 RMS(Cart)= 0.00000796 RMS(Int)= 0.03997979 Iteration 72 RMS(Cart)= 0.00000791 RMS(Int)= 0.03997235 Iteration 73 RMS(Cart)= 0.00000785 RMS(Int)= 0.03996497 Iteration 74 RMS(Cart)= 0.00000780 RMS(Int)= 0.03995763 Iteration 75 RMS(Cart)= 0.00000775 RMS(Int)= 0.03995033 Iteration 76 RMS(Cart)= 0.00000770 RMS(Int)= 0.03994309 Iteration 77 RMS(Cart)= 0.00000765 RMS(Int)= 0.03993589 Iteration 78 RMS(Cart)= 0.00000760 RMS(Int)= 0.03992874 Iteration 79 RMS(Cart)= 0.00000755 RMS(Int)= 0.03992163 Iteration 80 RMS(Cart)= 0.00000751 RMS(Int)= 0.03991457 Iteration 81 RMS(Cart)= 0.00000746 RMS(Int)= 0.03990756 Iteration 82 RMS(Cart)= 0.00000741 RMS(Int)= 0.03990059 Iteration 83 RMS(Cart)= 0.00000736 RMS(Int)= 0.03989367 Iteration 84 RMS(Cart)= 0.00000731 RMS(Int)= 0.03988679 Iteration 85 RMS(Cart)= 0.00000727 RMS(Int)= 0.03987996 Iteration 86 RMS(Cart)= 0.00000722 RMS(Int)= 0.03987317 Iteration 87 RMS(Cart)= 0.00000717 RMS(Int)= 0.03986642 Iteration 88 RMS(Cart)= 0.00000713 RMS(Int)= 0.03985972 Iteration 89 RMS(Cart)= 0.00000708 RMS(Int)= 0.03985306 Iteration 90 RMS(Cart)= 0.00000704 RMS(Int)= 0.03984644 Iteration 91 RMS(Cart)= 0.00000699 RMS(Int)= 0.03983986 Iteration 92 RMS(Cart)= 0.00000695 RMS(Int)= 0.03983333 Iteration 93 RMS(Cart)= 0.00000690 RMS(Int)= 0.03982684 Iteration 94 RMS(Cart)= 0.00000686 RMS(Int)= 0.03982039 Iteration 95 RMS(Cart)= 0.00000681 RMS(Int)= 0.03981399 Iteration 96 RMS(Cart)= 0.00000677 RMS(Int)= 0.03980762 Iteration 97 RMS(Cart)= 0.00000673 RMS(Int)= 0.03980129 Iteration 98 RMS(Cart)= 0.00000668 RMS(Int)= 0.03979501 Iteration 99 RMS(Cart)= 0.00000664 RMS(Int)= 0.03978876 Iteration100 RMS(Cart)= 0.00000660 RMS(Int)= 0.03978256 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 3.00D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00428695 RMS(Int)= 0.03678373 Iteration 2 RMS(Cart)= 0.00020469 RMS(Int)= 0.03658869 Iteration 3 RMS(Cart)= 0.00020152 RMS(Int)= 0.03639668 Iteration 4 RMS(Cart)= 0.00019842 RMS(Int)= 0.03620762 New curvilinear step failed, DQL= 5.41D+00 SP=-2.61D-03. ITry= 3 IFail=1 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00378373 RMS(Int)= 0.03294709 Iteration 2 RMS(Cart)= 0.00015589 RMS(Int)= 0.03279636 Iteration 3 RMS(Cart)= 0.00015379 RMS(Int)= 0.03264765 Iteration 4 RMS(Cart)= 0.00015174 RMS(Int)= 0.03250094 Iteration 5 RMS(Cart)= 0.00014973 RMS(Int)= 0.03235616 Iteration 6 RMS(Cart)= 0.00014777 RMS(Int)= 0.03221329 Iteration 7 RMS(Cart)= 0.00014585 RMS(Int)= 0.03207227 Iteration 8 RMS(Cart)= 0.00014397 RMS(Int)= 0.03193308 Iteration 9 RMS(Cart)= 0.00014213 RMS(Int)= 0.03179566 Iteration 10 RMS(Cart)= 0.00014033 RMS(Int)= 0.03165998 Iteration 11 RMS(Cart)= 0.00013857 RMS(Int)= 0.03152601 Iteration 12 RMS(Cart)= 0.00013685 RMS(Int)= 0.03139371 Iteration 13 RMS(Cart)= 0.00013516 RMS(Int)= 0.03126304 Iteration 14 RMS(Cart)= 0.00013351 RMS(Int)= 0.03113397 Iteration 15 RMS(Cart)= 0.00013189 RMS(Int)= 0.03100647 Iteration 16 RMS(Cart)= 0.00013030 RMS(Int)= 0.03088050 Iteration 17 RMS(Cart)= 0.00012874 RMS(Int)= 0.03075605 Iteration 18 RMS(Cart)= 0.00012722 RMS(Int)= 0.03063306 Iteration 19 RMS(Cart)= 0.00012573 RMS(Int)= 0.03051153 Iteration 20 RMS(Cart)= 0.00012426 RMS(Int)= 0.03039141 Iteration 21 RMS(Cart)= 0.00012282 RMS(Int)= 0.03027268 Iteration 22 RMS(Cart)= 0.00012142 RMS(Int)= 0.03015531 Iteration 23 RMS(Cart)= 0.00012003 RMS(Int)= 0.03003929 Iteration 24 RMS(Cart)= 0.00011868 RMS(Int)= 0.02992457 Iteration 25 RMS(Cart)= 0.00011735 RMS(Int)= 0.02981114 Iteration 26 RMS(Cart)= 0.00011604 RMS(Int)= 0.02969898 Iteration 27 RMS(Cart)= 0.00011476 RMS(Int)= 0.02958806 Iteration 28 RMS(Cart)= 0.00011350 RMS(Int)= 0.02947835 Iteration 29 RMS(Cart)= 0.00011227 RMS(Int)= 0.02936984 Iteration 30 RMS(Cart)= 0.00011106 RMS(Int)= 0.02926250 Iteration 31 RMS(Cart)= 0.00010987 RMS(Int)= 0.02915631 Iteration 32 RMS(Cart)= 0.00010870 RMS(Int)= 0.02905126 Iteration 33 RMS(Cart)= 0.00010755 RMS(Int)= 0.02894732 Iteration 34 RMS(Cart)= 0.00010642 RMS(Int)= 0.02884446 Iteration 35 RMS(Cart)= 0.00010531 RMS(Int)= 0.02874268 Iteration 36 RMS(Cart)= 0.00010422 RMS(Int)= 0.02864196 Iteration 37 RMS(Cart)= 0.00010315 RMS(Int)= 0.02854227 Iteration 38 RMS(Cart)= 0.00010210 RMS(Int)= 0.02844360 Iteration 39 RMS(Cart)= 0.00010107 RMS(Int)= 0.02834593 Iteration 40 RMS(Cart)= 0.00010005 RMS(Int)= 0.02824924 Iteration 41 RMS(Cart)= 0.00009905 RMS(Int)= 0.02815352 Iteration 42 RMS(Cart)= 0.00009807 RMS(Int)= 0.02805876 Iteration 43 RMS(Cart)= 0.00009710 RMS(Int)= 0.02796492 Iteration 44 RMS(Cart)= 0.00009615 RMS(Int)= 0.02787201 Iteration 45 RMS(Cart)= 0.00009522 RMS(Int)= 0.02778001 Iteration 46 RMS(Cart)= 0.00009430 RMS(Int)= 0.02768889 Iteration 47 RMS(Cart)= 0.00009339 RMS(Int)= 0.02759865 Iteration 48 RMS(Cart)= 0.00009250 RMS(Int)= 0.02750927 Iteration 49 RMS(Cart)= 0.00009162 RMS(Int)= 0.02742074 Iteration 50 RMS(Cart)= 0.00009076 RMS(Int)= 0.02733305 Iteration 51 RMS(Cart)= 0.00008991 RMS(Int)= 0.02724617 Iteration 52 RMS(Cart)= 0.00008907 RMS(Int)= 0.02716011 Iteration 53 RMS(Cart)= 0.00008825 RMS(Int)= 0.02707484 Iteration 54 RMS(Cart)= 0.00008744 RMS(Int)= 0.02699036 Iteration 55 RMS(Cart)= 0.00008664 RMS(Int)= 0.02690664 Iteration 56 RMS(Cart)= 0.00008586 RMS(Int)= 0.02682369 Iteration 57 RMS(Cart)= 0.00008508 RMS(Int)= 0.02674149 Iteration 58 RMS(Cart)= 0.00008432 RMS(Int)= 0.02666002 Iteration 59 RMS(Cart)= 0.00008357 RMS(Int)= 0.02657928 Iteration 60 RMS(Cart)= 0.00008283 RMS(Int)= 0.02649926 Iteration 61 RMS(Cart)= 0.00008210 RMS(Int)= 0.02641994 Iteration 62 RMS(Cart)= 0.00008138 RMS(Int)= 0.02634132 Iteration 63 RMS(Cart)= 0.00008068 RMS(Int)= 0.02626338 Iteration 64 RMS(Cart)= 0.00007998 RMS(Int)= 0.02618612 Iteration 65 RMS(Cart)= 0.00007929 RMS(Int)= 0.02610952 Iteration 66 RMS(Cart)= 0.00007861 RMS(Int)= 0.02603358 Iteration 67 RMS(Cart)= 0.00007795 RMS(Int)= 0.02595828 Iteration 68 RMS(Cart)= 0.00007729 RMS(Int)= 0.02588362 Iteration 69 RMS(Cart)= 0.00007664 RMS(Int)= 0.02580959 Iteration 70 RMS(Cart)= 0.00007600 RMS(Int)= 0.02573618 Iteration 71 RMS(Cart)= 0.00007537 RMS(Int)= 0.02566337 Iteration 72 RMS(Cart)= 0.00007475 RMS(Int)= 0.02559117 Iteration 73 RMS(Cart)= 0.00007413 RMS(Int)= 0.02551957 Iteration 74 RMS(Cart)= 0.00007353 RMS(Int)= 0.02544855 Iteration 75 RMS(Cart)= 0.00007293 RMS(Int)= 0.02537810 Iteration 76 RMS(Cart)= 0.00007234 RMS(Int)= 0.02530823 Iteration 77 RMS(Cart)= 0.00007176 RMS(Int)= 0.02523892 Iteration 78 RMS(Cart)= 0.00007119 RMS(Int)= 0.02517016 Iteration 79 RMS(Cart)= 0.00007062 RMS(Int)= 0.02510195 Iteration 80 RMS(Cart)= 0.00007006 RMS(Int)= 0.02503428 Iteration 81 RMS(Cart)= 0.00006951 RMS(Int)= 0.02496715 Iteration 82 RMS(Cart)= 0.00006897 RMS(Int)= 0.02490054 Iteration 83 RMS(Cart)= 0.00006843 RMS(Int)= 0.02483445 Iteration 84 RMS(Cart)= 0.00006790 RMS(Int)= 0.02476887 Iteration 85 RMS(Cart)= 0.00006738 RMS(Int)= 0.02470379 Iteration 86 RMS(Cart)= 0.00006686 RMS(Int)= 0.02463922 Iteration 87 RMS(Cart)= 0.00006635 RMS(Int)= 0.02457514 Iteration 88 RMS(Cart)= 0.00006585 RMS(Int)= 0.02451154 Iteration 89 RMS(Cart)= 0.00006535 RMS(Int)= 0.02444843 Iteration 90 RMS(Cart)= 0.00006486 RMS(Int)= 0.02438579 Iteration 91 RMS(Cart)= 0.00006438 RMS(Int)= 0.02432362 Iteration 92 RMS(Cart)= 0.00006390 RMS(Int)= 0.02426191 Iteration 93 RMS(Cart)= 0.00006343 RMS(Int)= 0.02420065 Iteration 94 RMS(Cart)= 0.00006296 RMS(Int)= 0.02413985 Iteration 95 RMS(Cart)= 0.00006250 RMS(Int)= 0.02407950 Iteration 96 RMS(Cart)= 0.00006205 RMS(Int)= 0.02401958 Iteration 97 RMS(Cart)= 0.00006160 RMS(Int)= 0.02396010 Iteration 98 RMS(Cart)= 0.00006115 RMS(Int)= 0.02390105 Iteration 99 RMS(Cart)= 0.00006071 RMS(Int)= 0.02384242 Iteration100 RMS(Cart)= 0.00006028 RMS(Int)= 0.02378421 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 6.97D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03072975 RMS(Int)= 0.00481961 Iteration 2 RMS(Cart)= 0.00197181 RMS(Int)= 0.00122059 Iteration 3 RMS(Cart)= 0.00079196 RMS(Int)= 0.00093168 Iteration 4 RMS(Cart)= 0.00001265 RMS(Int)= 0.00093111 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00093111 ITry= 5 IFail=0 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62632 0.00014 0.00368 0.00251 0.00520 2.63152 R2 2.66282 -0.00120 -0.00148 -0.00151 -0.00233 2.66049 R3 2.06504 -0.00181 -0.00156 -0.00553 -0.00488 2.06015 R4 2.67130 -0.01348 -0.00184 -0.03177 -0.02094 2.65037 R5 2.06543 -0.00193 -0.00159 -0.00585 -0.00510 2.06033 R6 2.63822 -0.00686 -0.00508 -0.02400 -0.02010 2.61812 R7 2.94030 -0.04530 0.02886 -0.09045 -0.02581 2.91450 R8 2.67282 -0.01447 -0.00159 -0.03368 -0.02181 2.65102 R9 2.93750 -0.04182 0.02864 -0.08152 -0.02044 2.91706 R10 2.62583 0.00016 0.00352 0.00258 0.00511 2.63094 R11 2.06420 -0.00176 -0.00171 -0.00544 -0.00497 2.05923 R12 2.06479 -0.00180 -0.00158 -0.00552 -0.00489 2.05990 R13 2.07925 -0.00812 0.00655 -0.01745 -0.00391 2.07534 R14 3.57231 -0.02260 0.03911 -0.03740 0.01711 3.58942 R15 2.16050 -0.01563 0.01586 -0.03212 -0.00341 2.15709 R16 2.10048 -0.00447 0.00899 -0.00761 0.00442 2.10490 R17 3.40222 -0.00383 0.01842 0.00375 0.02112 3.42334 R18 2.10202 -0.00374 0.00916 -0.00571 0.00574 2.10775 R19 2.86122 -0.02547 -0.03374 -0.07173 -0.07678 2.78444 R20 2.98600 -0.05608 -0.01945 -0.13870 -0.10267 2.88332 A1 2.09514 0.00025 -0.00068 0.00379 0.00151 2.09665 A2 2.10881 -0.00130 0.00036 -0.00772 -0.00423 2.10458 A3 2.07924 0.00105 0.00032 0.00393 0.00272 2.08195 A4 2.09774 -0.00435 -0.00068 -0.01896 -0.01224 2.08551 A5 2.11135 0.00134 0.00020 0.00527 0.00345 2.11480 A6 2.07403 0.00301 0.00047 0.01367 0.00876 2.08279 A7 2.08997 0.00357 0.00137 0.01392 0.01001 2.09998 A8 2.17946 -0.00167 0.00652 0.00600 0.01076 2.19022 A9 2.01370 -0.00191 -0.00789 -0.01991 -0.02077 1.99293 A10 2.09113 0.00520 0.00121 0.01779 0.01200 2.10314 A11 2.01786 -0.00311 -0.00702 -0.02074 -0.02018 1.99768 A12 2.17383 -0.00213 0.00575 0.00262 0.00785 2.18168 A13 2.09677 -0.00474 -0.00067 -0.02000 -0.01279 2.08398 A14 2.07599 0.00319 0.00061 0.01414 0.00915 2.08515 A15 2.11036 0.00155 0.00004 0.00585 0.00361 2.11397 A16 2.09535 0.00005 -0.00059 0.00330 0.00133 2.09668 A17 2.07946 0.00114 0.00028 0.00413 0.00278 2.08225 A18 2.10833 -0.00119 0.00030 -0.00744 -0.00413 2.10420 A19 1.90414 0.00445 -0.00036 0.03560 0.02311 1.92725 A20 1.83932 0.01271 0.01873 0.06209 0.05578 1.89510 A21 1.88877 -0.00170 -0.00341 0.00507 -0.00501 1.88375 A22 2.22258 -0.02021 -0.02349 -0.13345 -0.10386 2.11872 A23 1.85974 0.00057 -0.00571 -0.00964 -0.01087 1.84887 A24 1.72366 0.00524 0.01670 0.05282 0.04801 1.77167 A25 1.89889 0.00247 0.00370 0.02137 0.01758 1.91647 A26 1.88290 0.00819 0.02406 0.05295 0.05613 1.93903 A27 1.87132 0.00102 0.00036 0.01362 0.00885 1.88018 A28 1.97906 -0.00519 -0.01124 -0.03191 -0.03295 1.94611 A29 1.85390 -0.00015 -0.00286 -0.01095 -0.01144 1.84246 A30 1.97401 -0.00592 -0.01160 -0.04163 -0.03788 1.93613 A31 1.66915 -0.01611 -0.02817 -0.07656 -0.07308 1.59607 A32 3.00691 0.04110 0.03528 0.14738 0.12310 3.13001 A33 1.46966 -0.00994 0.02554 -0.06068 -0.01140 1.45825 A34 1.60702 -0.02498 -0.00712 -0.07080 -0.04992 1.55709 A35 1.53729 0.05102 0.00974 0.20795 0.13446 1.67175 A36 3.13880 -0.02604 -0.00262 -0.13725 -0.08448 3.05432 A37 3.15709 0.00394 0.00158 0.03895 0.02389 3.18099 D1 0.00617 0.00029 0.00072 0.00115 0.00135 0.00752 D2 3.13573 -0.00019 -0.00066 -0.00135 -0.00132 3.13440 D3 -3.13359 0.00032 0.00090 0.00141 0.00161 -3.13198 D4 -0.00403 -0.00017 -0.00047 -0.00109 -0.00106 -0.00510 D5 0.00851 0.00044 0.00095 0.00305 0.00261 0.01112 D6 3.14019 0.00003 -0.00018 0.00161 0.00072 3.14090 D7 -3.13488 0.00041 0.00077 0.00278 0.00235 -3.13254 D8 -0.00321 0.00000 -0.00037 0.00134 0.00045 -0.00275 D9 -0.02269 -0.00109 -0.00257 -0.00628 -0.00596 -0.02865 D10 3.13028 -0.00063 -0.00130 -0.00711 -0.00536 3.12492 D11 3.13068 -0.00061 -0.00122 -0.00379 -0.00330 3.12737 D12 0.00046 -0.00014 0.00005 -0.00462 -0.00270 -0.00224 D13 0.02444 0.00125 0.00274 0.00749 0.00677 0.03122 D14 -3.08954 0.00302 0.00583 0.01979 0.01701 -3.07254 D15 -3.12748 0.00083 0.00161 0.00839 0.00641 -3.12107 D16 0.04172 0.00259 0.00471 0.02068 0.01665 0.05837 D17 0.63547 0.00820 0.00749 0.06249 0.04397 0.67943 D18 3.07125 -0.00440 -0.00815 -0.03427 -0.02923 3.04201 D19 -1.38139 0.00607 0.01646 0.05229 0.04735 -1.33404 D20 -2.49519 0.00861 0.00870 0.06151 0.04437 -2.45082 D21 -0.05941 -0.00398 -0.00695 -0.03525 -0.02883 -0.08824 D22 1.77113 0.00649 0.01766 0.05130 0.04775 1.81889 D23 -0.00990 -0.00040 -0.00107 -0.00287 -0.00243 -0.01233 D24 -3.13996 0.00003 0.00019 -0.00113 -0.00032 -3.14028 D25 3.10147 -0.00233 -0.00454 -0.01669 -0.01426 3.08721 D26 -0.02859 -0.00190 -0.00328 -0.01495 -0.01214 -0.04074 D27 -2.15489 -0.00034 -0.00215 -0.00360 -0.00541 -2.16029 D28 -0.00112 -0.00008 -0.00012 0.00338 0.00187 0.00075 D29 2.13020 -0.00191 -0.00083 -0.00842 -0.00554 2.12466 D30 1.01579 0.00139 0.00115 0.00911 0.00531 1.02110 D31 -3.11363 0.00165 0.00317 0.01609 0.01259 -3.10104 D32 -0.98231 -0.00018 0.00247 0.00429 0.00518 -0.97713 D33 -0.00667 -0.00040 -0.00079 -0.00224 -0.00213 -0.00880 D34 -3.13818 0.00001 0.00037 -0.00084 -0.00025 -3.13844 D35 3.12316 -0.00082 -0.00207 -0.00395 -0.00425 3.11891 D36 -0.00835 -0.00042 -0.00091 -0.00255 -0.00237 -0.01072 D37 0.04927 0.00305 0.00559 0.03018 0.02356 0.07282 D38 -3.13323 0.00005 0.00111 0.01174 0.00939 -3.12384 D39 -3.10783 -0.00089 0.00402 -0.00877 -0.00034 -3.10816 D40 2.31045 0.00570 0.00602 0.03093 0.02304 2.33349 D41 -0.87204 0.00269 0.00154 0.01248 0.00887 -0.86317 D42 -0.84664 0.00176 0.00445 -0.00802 -0.00086 -0.84750 D43 -1.90106 -0.00050 0.00094 -0.01127 -0.00834 -1.90940 D44 1.19963 -0.00351 -0.00354 -0.02971 -0.02251 1.17712 D45 1.22504 -0.00444 -0.00064 -0.05022 -0.03224 1.19280 D46 -0.02970 -0.00154 -0.00334 -0.01935 -0.01449 -0.04419 D47 3.11739 -0.00280 -0.00325 -0.02286 -0.01934 3.09804 D48 2.07452 0.00398 0.01132 0.02413 0.02534 2.09986 D49 -1.06158 0.00271 0.01141 0.02061 0.02049 -1.04109 D50 -2.09638 -0.00466 -0.01344 -0.04628 -0.03873 -2.13511 D51 1.05071 -0.00593 -0.01335 -0.04980 -0.04358 1.00712 Item Value Threshold Converged? Maximum Force 0.056082 0.000450 NO RMS Force 0.012264 0.000300 NO Maximum Displacement 0.171836 0.001800 NO RMS Displacement 0.032952 0.001200 NO Predicted change in Energy=-2.565105D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.846420 -1.942271 -0.002850 2 6 0 -1.454106 -1.963724 0.010381 3 6 0 -0.745401 -0.754473 0.060268 4 6 0 -1.423164 0.453875 0.061907 5 6 0 -2.825668 0.483602 0.051497 6 6 0 -3.534554 -0.714339 0.024501 7 1 0 1.259174 -1.363470 -0.554250 8 1 0 -3.415237 -2.871830 -0.032413 9 1 0 -0.904092 -2.905000 -0.003652 10 6 0 0.790253 -0.617678 0.101490 11 6 0 -0.510847 1.698445 0.022578 12 1 0 -3.341558 1.443443 0.051719 13 1 0 -4.624544 -0.713219 0.013053 14 1 0 -0.735349 2.358571 0.891217 15 16 0 1.237192 1.224621 -0.017080 16 1 0 1.137144 -0.868553 1.159652 17 1 0 -0.783690 2.291065 -0.882088 18 8 0 1.600467 2.649670 -0.108515 19 8 0 2.670439 0.702480 0.017629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392542 0.000000 3 C 2.414360 1.402513 0.000000 4 C 2.787718 2.418346 1.385449 0.000000 5 C 2.426571 2.805758 2.420829 1.402858 0.000000 6 C 1.407869 2.426814 2.789671 2.413316 1.392232 7 H 4.182698 2.835667 2.183308 3.298080 4.523775 8 H 1.090186 2.161602 3.408786 3.877830 3.407867 9 H 2.167829 1.090281 2.157322 3.399379 3.895910 10 C 3.871799 2.618643 1.542286 2.459473 3.780238 11 C 4.325548 3.781716 2.464395 1.543640 2.614398 12 H 3.422163 3.895250 3.401608 2.158607 1.089696 13 H 2.161607 3.408144 3.879650 3.407834 2.160975 14 H 4.873728 4.469309 3.222052 2.188312 2.930882 15 S 5.167717 4.172456 2.802404 2.770881 4.130453 16 H 4.286381 3.038881 2.183033 3.083672 4.331305 17 H 4.790517 4.398771 3.188228 2.162249 2.882391 18 O 6.393113 5.534253 4.137604 3.740708 4.930327 19 O 6.118077 4.911270 3.713825 4.101384 5.500568 6 7 8 9 10 6 C 0.000000 7 H 4.871977 0.000000 8 H 2.161538 4.939392 0.000000 9 H 3.423320 2.712784 2.511529 0.000000 10 C 4.326572 1.098220 4.773393 2.848457 0.000000 11 C 3.868376 3.583439 5.415341 4.620286 2.657727 12 H 2.166566 5.423347 4.316722 4.985304 4.617636 13 H 1.090051 5.946663 2.474690 4.318095 5.416362 14 H 4.246118 4.463305 5.949117 5.341764 3.436450 15 S 5.150811 2.643341 6.198891 4.651779 1.899442 16 H 4.810105 1.788098 5.114520 3.109186 1.141481 17 H 4.173920 4.199571 5.856831 5.271170 3.450435 18 O 6.140251 4.052216 7.459895 6.094110 3.372849 19 O 6.364697 2.566489 7.057879 5.078548 2.298902 11 12 13 14 15 11 C 0.000000 12 H 2.842323 0.000000 13 H 4.768513 2.509729 0.000000 14 H 1.113867 2.886961 5.033180 0.000000 15 S 1.811553 4.584492 6.173822 2.449850 0.000000 16 H 3.255501 5.160582 5.876722 3.740670 2.403349 17 H 1.115376 2.851868 4.957738 1.775248 2.443257 18 O 2.319409 5.089623 7.076338 2.557389 1.473463 19 O 3.333550 6.057582 7.431084 3.886539 1.525790 16 17 18 19 16 H 0.000000 17 H 4.223918 0.000000 18 O 3.768396 2.532038 0.000000 19 O 2.474542 3.906930 2.225377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.245457 0.688758 -0.059662 2 6 0 2.047890 1.399319 -0.049191 3 6 0 0.832547 0.703038 0.022770 4 6 0 0.820521 -0.682114 0.048807 5 6 0 2.022845 -1.404867 0.041332 6 6 0 3.232911 -0.718089 -0.007523 7 1 0 -0.609601 2.216567 -0.606731 8 1 0 4.200625 1.212208 -0.106155 9 1 0 2.038017 2.489053 -0.082265 10 6 0 -0.567801 1.347994 0.064031 11 6 0 -0.589794 -1.309448 0.031905 12 1 0 1.993769 -2.493999 0.060897 13 1 0 4.178219 -1.260778 -0.017113 14 1 0 -0.715836 -1.978526 0.913465 15 16 0 -1.871795 -0.030573 -0.019809 16 1 0 -0.735658 1.756573 1.116583 17 1 0 -0.654716 -1.975073 -0.860727 18 8 0 -2.895694 -1.088189 -0.084409 19 8 0 -2.855998 1.135139 0.002431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6936122 0.6311430 0.5150327 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8590870543 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000729 -0.000105 0.000434 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.290486176186E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.002926308 0.002843867 0.000308546 2 6 0.006717643 -0.000742987 0.002076273 3 6 0.041241386 -0.005571044 -0.001768896 4 6 0.014218965 0.034953067 -0.001431799 5 6 0.003758243 0.006678971 -0.000824590 6 6 0.000725098 -0.004239342 -0.000539961 7 1 0.005294432 0.012787757 -0.001050819 8 1 0.001065688 0.000169729 -0.000150487 9 1 -0.001326873 0.000103080 -0.000294381 10 6 -0.052897268 0.008449167 0.024561399 11 6 -0.032637743 -0.035474875 0.003161373 12 1 -0.000677927 -0.001044242 0.000395199 13 1 0.000680379 0.000796334 0.000301828 14 1 0.003040478 -0.001373703 -0.005378265 15 16 0.063375596 -0.024232383 -0.007004653 16 1 -0.002262839 -0.002150234 -0.017338337 17 1 0.003855229 0.000780902 0.005262157 18 8 -0.014622911 0.001240421 -0.002039049 19 8 -0.036621269 0.006025513 0.001754464 ------------------------------------------------------------------- Cartesian Forces: Max 0.063375596 RMS 0.016731789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040949833 RMS 0.007811659 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.52D-02 DEPred=-2.57D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 8.4853D-01 1.0087D+00 Trust test= 9.81D-01 RLast= 3.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.01590 0.01623 0.01790 0.01805 Eigenvalues --- 0.01817 0.02016 0.02017 0.02128 0.02158 Eigenvalues --- 0.02198 0.02292 0.03902 0.05217 0.06656 Eigenvalues --- 0.07334 0.09228 0.09709 0.10397 0.10703 Eigenvalues --- 0.15911 0.15996 0.15998 0.16000 0.16685 Eigenvalues --- 0.17842 0.22000 0.22701 0.24117 0.24645 Eigenvalues --- 0.28213 0.32688 0.33334 0.33650 0.33668 Eigenvalues --- 0.33685 0.33747 0.36378 0.37230 0.37241 Eigenvalues --- 0.37259 0.37600 0.39767 0.40015 0.40174 Eigenvalues --- 0.41246 0.41620 0.43977 0.44708 0.48457 Eigenvalues --- 0.50308 RFO step: Lambda=-1.59070953D-02 EMin= 1.56088989D-02 Quartic linear search produced a step of 0.87500. New curvilinear step failed, DQL= 5.40D+00 SP=-4.51D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-4.76D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-4.97D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-5.11D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-5.19D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-5.17D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-5.05D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-4.81D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-4.42D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.88D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00898768 RMS(Int)= 0.52948108 XScale= 0.08833628 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00179754 RMS(Int)= 0.04432013 XScale= 24.98481695 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00179757 RMS(Int)= 0.04246653 XScale= 12.40043939 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00179762 RMS(Int)= 0.53019428 XScale= 0.08826209 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00165381 RMS(Int)= 0.52791770 XScale= 0.08826138 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00033076 RMS(Int)= 0.04212404 XScale= 11.08120646 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00033074 RMS(Int)= 0.51855324 XScale= 0.08915963 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00032810 RMS(Int)= 0.51822204 XScale= 0.08921691 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00006562 RMS(Int)= 0.04205853 XScale= 10.69284173 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00006562 RMS(Int)= 0.04200048 XScale= 10.06673610 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00006561 RMS(Int)= 0.04198859 XScale= 8.59836755 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.04374198 XScale= 3.22854538 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00006551 RMS(Int)= 0.52055652 XScale= 0.08881496 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00006509 RMS(Int)= 0.52050991 XScale= 0.08882295 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.05648825 XScale= 1.18032738 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.49626378 XScale= 0.09318501 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.49624464 XScale= 0.09318862 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.07432898 XScale= 0.73856903 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.05860401 XScale= 1.09452957 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.06120631 XScale= 1.00800377 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.06445526 XScale= 0.92075865 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.06445516 XScale= 0.92076090 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.06179593 XScale= 0.99067655 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.06132206 XScale= 1.00454327 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 0.00170 0.00455 0.00583 0.00097 2.63250 R2 2.66049 -0.00057 -0.00204 -0.00160 -0.00034 2.66015 R3 2.06015 -0.00070 -0.00427 -0.00013 -0.00041 2.05974 R4 2.65037 -0.00353 -0.01832 0.00788 -0.00098 2.64939 R5 2.06033 -0.00075 -0.00446 -0.00021 -0.00044 2.05990 R6 2.61812 0.00668 -0.01759 0.04024 0.00209 2.62021 R7 2.91450 -0.04095 -0.02258 -0.09564 -0.01106 2.90344 R8 2.65102 -0.00423 -0.01908 0.00670 -0.00116 2.64986 R9 2.91706 -0.03924 -0.01789 -0.09187 -0.01027 2.90679 R10 2.63094 0.00188 0.00447 0.00655 0.00103 2.63197 R11 2.05923 -0.00060 -0.00435 0.00023 -0.00038 2.05884 R12 2.05990 -0.00068 -0.00428 -0.00008 -0.00041 2.05949 R13 2.07534 -0.00580 -0.00342 -0.01120 -0.00124 2.07410 R14 3.58942 -0.01786 0.01497 -0.04320 -0.00255 3.58687 R15 2.15709 -0.01629 -0.00299 -0.04563 -0.00450 2.15259 R16 2.10490 -0.00562 0.00387 -0.01658 -0.00117 2.10374 R17 3.42334 0.00226 0.01848 0.02107 0.00373 3.42707 R18 2.10775 -0.00480 0.00502 -0.01404 -0.00083 2.10692 R19 2.78444 -0.00228 -0.06718 0.02715 -0.00366 2.78078 R20 2.88332 -0.03642 -0.08984 -0.06726 -0.01466 2.86867 A1 2.09665 0.00173 0.00132 0.00923 0.00098 2.09763 A2 2.10458 -0.00171 -0.00370 -0.00830 -0.00112 2.10347 A3 2.08195 -0.00002 0.00238 -0.00093 0.00014 2.08209 A4 2.08551 -0.00278 -0.01071 -0.00826 -0.00178 2.08373 A5 2.11480 0.00025 0.00302 -0.00412 -0.00010 2.11470 A6 2.08279 0.00252 0.00766 0.01242 0.00188 2.08467 A7 2.09998 0.00071 0.00876 -0.00131 0.00071 2.10069 A8 2.19022 -0.00007 0.00941 0.00616 0.00149 2.19171 A9 1.99293 -0.00065 -0.01817 -0.00471 -0.00219 1.99074 A10 2.10314 0.00186 0.01050 0.00044 0.00103 2.10417 A11 1.99768 -0.00182 -0.01766 -0.00580 -0.00224 1.99544 A12 2.18168 -0.00007 0.00687 0.00533 0.00118 2.18286 A13 2.08398 -0.00308 -0.01119 -0.00877 -0.00187 2.08211 A14 2.08515 0.00266 0.00801 0.01266 0.00194 2.08708 A15 2.11397 0.00041 0.00316 -0.00383 -0.00006 2.11391 A16 2.09668 0.00154 0.00117 0.00876 0.00092 2.09761 A17 2.08225 0.00006 0.00244 -0.00081 0.00015 2.08240 A18 2.10420 -0.00160 -0.00362 -0.00789 -0.00107 2.10312 A19 1.92725 0.00390 0.02022 0.03024 0.00481 1.93206 A20 1.89510 0.00799 0.04880 0.02174 0.00659 1.90169 A21 1.88375 -0.00087 -0.00439 0.02409 0.00159 1.88534 A22 2.11872 -0.01382 -0.09087 -0.09071 -0.01701 2.10171 A23 1.84887 0.00028 -0.00951 -0.01257 -0.00203 1.84684 A24 1.77167 0.00295 0.04201 0.03750 0.00739 1.77907 A25 1.91647 0.00190 0.01539 0.01566 0.00295 1.91942 A26 1.93903 0.00296 0.04912 0.00491 0.00506 1.94410 A27 1.88018 0.00138 0.00775 0.01708 0.00234 1.88252 A28 1.94611 -0.00223 -0.02883 -0.00341 -0.00315 1.94296 A29 1.84246 -0.00104 -0.01001 -0.02144 -0.00306 1.83940 A30 1.93613 -0.00304 -0.03315 -0.01312 -0.00439 1.93174 A31 1.59607 -0.00872 -0.06394 -0.01927 -0.00774 1.58833 A32 3.13001 0.01693 0.10771 0.01622 0.01157 3.14158 A33 1.45825 0.00180 -0.00998 0.06473 0.00509 1.46334 A34 1.55709 -0.00818 -0.04368 0.00308 -0.00382 1.55328 A35 1.67175 0.01512 0.11765 -0.04852 0.00649 1.67824 A36 3.05432 -0.00692 -0.07392 0.04546 -0.00265 3.05167 A37 3.18099 0.00283 0.02091 0.04704 0.00632 3.18730 D1 0.00752 0.00012 0.00118 -0.00329 -0.00020 0.00732 D2 3.13440 -0.00008 -0.00116 0.00055 -0.00005 3.13435 D3 -3.13198 0.00013 0.00141 -0.00302 -0.00016 -3.13214 D4 -0.00510 -0.00006 -0.00093 0.00082 -0.00001 -0.00510 D5 0.01112 0.00027 0.00229 0.00082 0.00028 0.01140 D6 3.14090 0.00013 0.00063 0.00606 0.00062 3.14153 D7 -3.13254 0.00025 0.00205 0.00054 0.00024 -3.13230 D8 -0.00275 0.00011 0.00040 0.00578 0.00058 -0.00217 D9 -0.02865 -0.00050 -0.00522 0.00416 -0.00008 -0.02873 D10 3.12492 -0.00054 -0.00469 -0.01071 -0.00144 3.12348 D11 3.12737 -0.00029 -0.00289 0.00053 -0.00021 3.12717 D12 -0.00224 -0.00033 -0.00236 -0.01435 -0.00157 -0.00381 D13 0.03122 0.00064 0.00593 -0.00213 0.00033 0.03155 D14 -3.07254 0.00159 0.01488 -0.00119 0.00125 -3.07129 D15 -3.12107 0.00067 0.00561 0.01122 0.00156 -3.11950 D16 0.05837 0.00163 0.01457 0.01215 0.00248 0.06085 D17 0.67943 0.00580 0.03847 0.06132 0.00930 0.68874 D18 3.04201 -0.00280 -0.02558 -0.01795 -0.00412 3.03789 D19 -1.33404 0.00387 0.04143 0.04652 0.00824 -1.32580 D20 -2.45082 0.00576 0.03882 0.04723 0.00800 -2.44282 D21 -0.08824 -0.00284 -0.02523 -0.03204 -0.00542 -0.09367 D22 1.81889 0.00383 0.04178 0.03243 0.00694 1.82582 D23 -0.01233 -0.00022 -0.00213 -0.00045 -0.00022 -0.01255 D24 -3.14028 -0.00007 -0.00028 -0.00581 -0.00056 -3.14084 D25 3.08721 -0.00131 -0.01248 -0.00176 -0.00132 3.08589 D26 -0.04074 -0.00117 -0.01063 -0.00712 -0.00166 -0.04239 D27 -2.16029 -0.00031 -0.00473 0.00390 -0.00013 -2.16043 D28 0.00075 0.00024 0.00164 0.01400 0.00146 0.00221 D29 2.12466 -0.00080 -0.00485 0.01192 0.00069 2.12535 D30 1.02110 0.00065 0.00465 0.00503 0.00084 1.02194 D31 -3.10104 0.00119 0.01102 0.01512 0.00243 -3.09861 D32 -0.97713 0.00016 0.00454 0.01304 0.00166 -0.97547 D33 -0.00880 -0.00019 -0.00187 0.00120 -0.00006 -0.00886 D34 -3.13844 -0.00006 -0.00022 -0.00415 -0.00042 -3.13885 D35 3.11891 -0.00032 -0.00372 0.00678 0.00030 3.11921 D36 -0.01072 -0.00019 -0.00207 0.00143 -0.00005 -0.01078 D37 0.07282 0.00234 0.02061 0.03309 0.00503 0.07786 D38 -3.12384 0.00064 0.00822 0.02965 0.27767 -2.84617 D39 -3.10816 -0.00049 -0.00029 -0.01395 -0.00128 -3.10944 D40 2.33349 0.00377 0.02016 0.01652 0.00330 2.33679 D41 -0.86317 0.00206 0.00776 0.01308 0.27594 -0.58724 D42 -0.84750 0.00093 -0.00075 -0.03051 -0.00302 -0.85052 D43 -1.90940 -0.00098 -0.00730 -0.01894 -0.00265 -1.91205 D44 1.17712 -0.00269 -0.01970 -0.02238 0.26999 1.44711 D45 1.19280 -0.00382 -0.02821 -0.06598 -0.00896 1.18383 D46 -0.04419 -0.00111 -0.01268 -0.02601 -0.00359 -0.04777 D47 3.09804 -0.00203 -0.01693 -0.02686 -0.00423 3.09382 D48 2.09986 0.00187 0.02218 -0.00472 0.00161 2.10147 D49 -1.04109 0.00096 0.01793 -0.00557 0.00097 -1.04012 D50 -2.13511 -0.00279 -0.03389 -0.04206 -0.00696 -2.14207 D51 1.00712 -0.00371 -0.03814 -0.04291 -0.00760 0.99952 Item Value Threshold Converged? Maximum Force 0.040950 0.000450 NO RMS Force 0.007812 0.000300 NO Maximum Displacement 0.021322 0.001800 NO RMS Displacement 0.004202 0.001200 NO Predicted change in Energy=-8.895333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845164 -1.941162 -0.003432 2 6 0 -1.452369 -1.964272 0.010514 3 6 0 -0.744679 -0.755064 0.061347 4 6 0 -1.422848 0.454324 0.063093 5 6 0 -2.824702 0.485646 0.052223 6 6 0 -3.532983 -0.713268 0.024356 7 1 0 1.260568 -1.352187 -0.554941 8 1 0 -3.413907 -2.870483 -0.033880 9 1 0 -0.903667 -2.906042 -0.003823 10 6 0 0.784789 -0.615658 0.105216 11 6 0 -0.510844 1.692361 0.023238 12 1 0 -3.341259 1.444897 0.053061 13 1 0 -4.622756 -0.711774 0.012909 14 1 0 -0.731087 2.355015 0.890249 15 16 0 1.240292 1.222725 -0.019739 16 1 0 1.132061 -0.873251 1.159065 17 1 0 -0.781230 2.287315 -0.880090 18 8 0 1.593448 2.647955 -0.116618 19 8 0 2.666379 0.704135 0.022297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.413102 1.401996 0.000000 4 C 2.786712 2.419348 1.386555 0.000000 5 C 2.427532 2.808405 2.421970 1.402246 0.000000 6 C 1.407690 2.427789 2.788862 2.411937 1.392779 7 H 4.184267 2.838029 2.181142 3.293352 4.520587 8 H 1.089969 2.161208 3.407175 3.876604 3.408545 9 H 2.168042 1.090050 2.157830 3.400895 3.898341 10 C 3.865918 2.613925 1.536434 2.453629 3.774136 11 C 4.318825 3.775924 2.458866 1.538206 2.609778 12 H 3.422674 3.897711 3.403252 2.159083 1.089493 13 H 2.161364 3.408829 3.878621 3.406129 2.160638 14 H 4.870845 4.466590 3.218673 2.185257 2.929173 15 S 5.167340 4.172324 2.803272 2.773016 4.131905 16 H 4.279036 3.031298 2.177407 3.080774 4.327548 17 H 4.786269 4.395406 3.184919 2.158964 2.879409 18 O 6.385459 5.528635 4.132681 3.733946 4.921802 19 O 6.113539 4.907608 3.710270 4.097053 5.495507 6 7 8 9 10 6 C 0.000000 7 H 4.870516 0.000000 8 H 2.161283 4.942412 0.000000 9 H 3.423792 2.720682 2.510672 0.000000 10 C 4.319631 1.097564 4.767875 2.847566 0.000000 11 C 3.862690 3.569519 5.408381 4.615231 2.648082 12 H 2.166854 5.419424 4.316867 4.987561 4.612253 13 H 1.089835 5.945257 2.474576 4.318184 5.409186 14 H 4.244379 4.449563 5.946206 5.339277 3.426231 15 S 5.151132 2.630024 6.198074 4.652261 1.898091 16 H 4.803726 1.784295 5.106650 3.103020 1.139100 17 H 4.170571 4.185766 5.852345 5.268187 3.442454 18 O 6.131719 4.037830 7.452087 6.090582 3.369616 19 O 6.359333 2.556945 7.053433 5.077331 2.299807 11 12 13 14 15 11 C 0.000000 12 H 2.841369 0.000000 13 H 4.763170 2.508999 0.000000 14 H 1.113250 2.888287 5.031899 0.000000 15 S 1.813528 4.587513 6.174033 2.448774 0.000000 16 H 3.251401 5.158260 5.870065 3.737016 2.407158 17 H 1.114935 2.852050 4.954726 1.772343 2.441332 18 O 2.315333 5.082074 7.067231 2.550109 1.471525 19 O 3.327362 6.053213 7.425387 3.875761 1.518034 16 17 18 19 16 H 0.000000 17 H 4.219954 0.000000 18 O 3.773478 2.520327 0.000000 19 O 2.476796 3.899585 2.224615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.243365 0.688153 -0.061987 2 6 0 2.046217 1.400424 -0.051271 3 6 0 0.831810 0.703793 0.022978 4 6 0 0.819622 -0.682427 0.050894 5 6 0 2.020578 -1.406266 0.043440 6 6 0 3.230580 -0.718429 -0.007635 7 1 0 -0.617068 2.206534 -0.609402 8 1 0 4.198327 1.211352 -0.110383 9 1 0 2.037719 2.489887 -0.086025 10 6 0 -0.564425 1.343519 0.066676 11 6 0 -0.587191 -1.304271 0.034663 12 1 0 1.992382 -2.495180 0.064993 13 1 0 4.175507 -1.261353 -0.016895 14 1 0 -0.717864 -1.972346 0.915529 15 16 0 -1.874001 -0.027612 -0.021409 16 1 0 -0.728908 1.759362 1.114326 17 1 0 -0.655739 -1.971798 -0.855724 18 8 0 -2.889285 -1.090588 -0.089704 19 8 0 -2.853676 1.131632 0.007151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977934 0.6320952 0.5158512 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0654971973 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000023 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.264078122379E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.002882294 0.002906010 0.000299529 2 6 0.006063670 -0.000594563 0.002049678 3 6 0.038790606 -0.005307179 -0.001784519 4 6 0.013469769 0.033058156 -0.001445734 5 6 0.003463486 0.005920195 -0.000802981 6 6 0.000798633 -0.004216913 -0.000510642 7 1 0.005043250 0.011601979 -0.001102668 8 1 0.000961580 0.000105576 -0.000147641 9 1 -0.001260684 0.000109764 -0.000283507 10 6 -0.048974126 0.007946150 0.022666469 11 6 -0.031102524 -0.032745839 0.002991814 12 1 -0.000631013 -0.000996605 0.000378968 13 1 0.000572164 0.000739770 0.000284767 14 1 0.002817382 -0.001242491 -0.004967448 15 16 0.056689115 -0.023580565 -0.005286350 16 1 -0.001907355 -0.001876397 -0.016237497 17 1 0.003562819 0.000927716 0.004911775 18 8 -0.013239235 0.002740596 -0.002623056 19 8 -0.032235242 0.004504641 0.001609042 ------------------------------------------------------------------- Cartesian Forces: Max 0.056689115 RMS 0.015400666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037953042 RMS 0.007130387 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.64D-03 DEPred=-8.90D-04 R= 2.97D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4329D+00 Trust test= 2.97D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.01594 0.01625 0.01790 0.01805 Eigenvalues --- 0.01818 0.02016 0.02017 0.02128 0.02158 Eigenvalues --- 0.02198 0.02291 0.03933 0.05236 0.06810 Eigenvalues --- 0.07376 0.09345 0.10245 0.10733 0.11087 Eigenvalues --- 0.15980 0.15998 0.15999 0.16000 0.16710 Eigenvalues --- 0.21997 0.22035 0.22715 0.24113 0.24649 Eigenvalues --- 0.28154 0.33037 0.33497 0.33652 0.33675 Eigenvalues --- 0.33685 0.33900 0.37023 0.37230 0.37241 Eigenvalues --- 0.37304 0.38120 0.39766 0.40016 0.40172 Eigenvalues --- 0.41566 0.42135 0.44102 0.48460 0.49871 Eigenvalues --- 0.54846 RFO step: Lambda=-1.01964077D-02 EMin= 4.78575521D-04 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.41D+00 SP=-2.96D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.04D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-3.12D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.19D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.26D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.32D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-3.37D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.41D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.44D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.45D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00522852 RMS(Int)= 0.55686269 XScale= 0.15443985 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00104570 RMS(Int)= 0.55775298 XScale= 0.15423870 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00020914 RMS(Int)= 0.50783510 XScale= 0.15419855 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00004183 RMS(Int)= 0.44969304 XScale= 0.15419600 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.44958441 XScale= 0.15422878 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.08072660 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.08071492 XScale=************ RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.08068575 XScale=************ RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.08042958 XScale=248.94465405 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.44958454 XScale= 0.15422875 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.44958450 XScale= 0.15422876 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.07916769 XScale= 47.85706221 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.44912398 XScale= 0.15436489 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.44912397 XScale= 0.15436489 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.07322467 XScale= 9.89500889 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00160 0.00195 0.00382 0.00000 2.63250 R2 2.66015 -0.00090 -0.00068 -0.00704 0.00000 2.66015 R3 2.05974 -0.00059 -0.00082 -0.00060 0.00000 2.05974 R4 2.64939 -0.00317 -0.00195 -0.00240 0.00000 2.64939 R5 2.05990 -0.00073 -0.00087 -0.00224 0.00000 2.05990 R6 2.62021 0.00683 0.00418 0.01833 0.00001 2.62022 R7 2.90344 -0.03795 -0.02212 -0.06007 -0.00002 2.90342 R8 2.64986 -0.00379 -0.00231 -0.00279 0.00000 2.64986 R9 2.90679 -0.03655 -0.02054 -0.05676 -0.00002 2.90677 R10 2.63197 0.00177 0.00207 0.00429 0.00000 2.63197 R11 2.05884 -0.00058 -0.00077 -0.00192 0.00000 2.05884 R12 2.05949 -0.00057 -0.00082 -0.00058 0.00000 2.05949 R13 2.07410 -0.00494 -0.00248 -0.00047 0.00000 2.07410 R14 3.58687 -0.01701 -0.00510 -0.02673 -0.00001 3.58686 R15 2.15259 -0.01518 -0.00900 -0.02558 -0.00001 2.15258 R16 2.10374 -0.00517 -0.00233 -0.00633 0.00000 2.10373 R17 3.42707 0.00253 0.00746 0.02356 0.00001 3.42708 R18 2.10692 -0.00435 -0.00166 -0.00390 0.00000 2.10692 R19 2.78078 -0.00035 -0.00733 0.01446 0.00000 2.78078 R20 2.86867 -0.03178 -0.02931 -0.03523 -0.00002 2.86865 A1 2.09763 0.00162 0.00196 0.00368 0.00000 2.09763 A2 2.10347 -0.00160 -0.00224 -0.00495 0.00000 2.10346 A3 2.08209 -0.00002 0.00028 0.00128 0.00000 2.08209 A4 2.08373 -0.00237 -0.00356 -0.00309 0.00000 2.08373 A5 2.11470 0.00011 -0.00020 -0.00388 0.00000 2.11470 A6 2.08467 0.00226 0.00376 0.00700 0.00000 2.08467 A7 2.10069 0.00045 0.00142 -0.00040 0.00000 2.10069 A8 2.19171 -0.00009 0.00298 0.00566 0.00000 2.19171 A9 1.99074 -0.00036 -0.00438 -0.00515 0.00000 1.99074 A10 2.10417 0.00148 0.00207 -0.00066 0.00000 2.10417 A11 1.99544 -0.00153 -0.00449 -0.00615 0.00000 1.99544 A12 2.18286 0.00003 0.00235 0.00695 0.00000 2.18286 A13 2.08211 -0.00264 -0.00375 -0.00290 0.00000 2.08211 A14 2.08708 0.00238 0.00387 0.00675 0.00000 2.08709 A15 2.11391 0.00026 -0.00012 -0.00379 0.00000 2.11391 A16 2.09761 0.00144 0.00185 0.00344 0.00000 2.09761 A17 2.08240 0.00005 0.00031 0.00126 0.00000 2.08240 A18 2.10312 -0.00149 -0.00215 -0.00465 0.00000 2.10312 A19 1.93206 0.00369 0.00962 0.02446 0.00001 1.93207 A20 1.90169 0.00690 0.01319 0.02190 0.00001 1.90170 A21 1.88534 -0.00036 0.00317 0.02499 0.00001 1.88534 A22 2.10171 -0.01279 -0.03402 -0.08137 -0.00003 2.10168 A23 1.84684 0.00012 -0.00405 -0.01539 -0.00001 1.84684 A24 1.77907 0.00290 0.01479 0.03450 0.00001 1.77908 A25 1.91942 0.00127 0.00590 0.01897 0.00001 1.91943 A26 1.94410 0.00203 0.01012 0.00895 0.00001 1.94410 A27 1.88252 0.00232 0.00468 0.02178 0.00001 1.88252 A28 1.94296 -0.00146 -0.00630 -0.01165 0.00000 1.94296 A29 1.83940 -0.00114 -0.00612 -0.02092 -0.00001 1.83939 A30 1.93174 -0.00310 -0.00877 -0.01756 -0.00001 1.93173 A31 1.58833 -0.00734 -0.01548 -0.02276 -0.00001 1.58832 A32 3.14158 0.01438 0.02315 0.03188 0.00001 3.14159 A33 1.46334 0.00045 0.01017 0.00016 0.00000 1.46334 A34 1.55328 -0.00671 -0.00763 -0.00837 0.00000 1.55327 A35 1.67824 0.01344 0.01297 0.03063 0.00001 1.67825 A36 3.05167 -0.00689 -0.00531 -0.02260 -0.00001 3.05166 A37 3.18730 0.00294 0.01263 0.04265 0.00002 3.18732 D1 0.00732 0.00003 -0.00040 -0.00353 0.00000 0.00732 D2 3.13435 -0.00015 -0.00010 -0.00006 0.00000 3.13435 D3 -3.13214 0.00010 -0.00031 -0.00299 0.00000 -3.13214 D4 -0.00510 -0.00008 -0.00001 0.00048 0.00000 -0.00510 D5 0.01140 0.00027 0.00056 0.00082 0.00000 0.01140 D6 3.14153 0.00020 0.00124 0.00533 0.00000 3.14153 D7 -3.13230 0.00019 0.00048 0.00028 0.00000 -3.13230 D8 -0.00217 0.00013 0.00116 0.00478 0.00000 -0.00217 D9 -0.02873 -0.00044 -0.00016 0.00416 0.00000 -0.02873 D10 3.12348 -0.00063 -0.00287 -0.01005 0.00000 3.12348 D11 3.12717 -0.00025 -0.00042 0.00084 0.00000 3.12717 D12 -0.00381 -0.00044 -0.00314 -0.01337 0.00000 -0.00381 D13 0.03155 0.00069 0.00066 -0.00188 0.00000 0.03155 D14 -3.07129 0.00117 0.00249 -0.00579 0.00000 -3.07129 D15 -3.11950 0.00086 0.00313 0.01084 0.00000 -3.11950 D16 0.06085 0.00134 0.00496 0.00692 0.00000 0.06085 D17 0.68874 0.00546 0.01861 0.05532 0.00002 0.68876 D18 3.03789 -0.00290 -0.00825 -0.01611 -0.00001 3.03789 D19 -1.32580 0.00353 0.01647 0.04623 0.00002 -1.32579 D20 -2.44282 0.00527 0.01600 0.04188 0.00002 -2.44281 D21 -0.09367 -0.00308 -0.01085 -0.02956 -0.00001 -0.09368 D22 1.82582 0.00335 0.01387 0.03278 0.00001 1.82584 D23 -0.01255 -0.00036 -0.00044 -0.00090 0.00000 -0.01256 D24 -3.14084 -0.00023 -0.00112 -0.00601 0.00000 -3.14084 D25 3.08589 -0.00093 -0.00264 0.00312 0.00000 3.08589 D26 -0.04239 -0.00079 -0.00332 -0.00198 0.00000 -0.04239 D27 -2.16043 0.00050 -0.00027 0.01425 0.00000 -2.16042 D28 0.00221 0.00097 0.00292 0.01917 0.00001 0.00221 D29 2.12535 -0.00008 0.00137 0.01728 0.00001 2.12535 D30 1.02194 0.00097 0.00168 0.01035 0.00000 1.02194 D31 -3.09861 0.00144 0.00486 0.01527 0.00001 -3.09861 D32 -0.97547 0.00039 0.00331 0.01338 0.00000 -0.97546 D33 -0.00886 -0.00007 -0.00013 0.00148 0.00000 -0.00886 D34 -3.13885 -0.00001 -0.00083 -0.00312 0.00000 -3.13885 D35 3.11921 -0.00019 0.00060 0.00675 0.00000 3.11921 D36 -0.01078 -0.00013 -0.00011 0.00215 0.00000 -0.01078 D37 0.07786 0.00290 0.01007 0.03317 0.00001 0.07787 D38 -2.84617 0.00093 0.55534 -0.07669 0.04896 -2.79720 D39 -3.10944 -0.00004 -0.00256 -0.00949 0.00000 -3.10945 D40 2.33679 0.00371 0.00660 0.01684 0.00001 2.33679 D41 -0.58724 0.00174 0.55188 -0.09302 0.04896 -0.53828 D42 -0.85052 0.00077 -0.00603 -0.02581 -0.00001 -0.85052 D43 -1.91205 -0.00071 -0.00530 -0.01959 -0.00001 -1.91206 D44 1.44711 -0.00268 0.53998 -0.12945 0.04894 1.49605 D45 1.18383 -0.00365 -0.01793 -0.06224 -0.00002 1.18381 D46 -0.04777 -0.00184 -0.00718 -0.02898 -0.00001 -0.04778 D47 3.09382 0.00127 -0.00846 -0.02209 -0.00001 3.09381 D48 2.10147 0.00022 0.00321 -0.00638 0.00000 2.10147 D49 -1.04012 0.00332 0.00193 0.00050 0.00000 -1.04012 D50 -2.14207 -0.00404 -0.01392 -0.05061 -0.00002 -2.14209 D51 0.99952 -0.00094 -0.01520 -0.04372 -0.00001 0.99951 Item Value Threshold Converged? Maximum Force 0.037953 0.000450 NO RMS Force 0.007130 0.000300 NO Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.163301D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845162 -1.941160 -0.003433 2 6 0 -1.452365 -1.964272 0.010515 3 6 0 -0.744677 -0.755064 0.061348 4 6 0 -1.422847 0.454327 0.063093 5 6 0 -2.824701 0.485649 0.052222 6 6 0 -3.532980 -0.713267 0.024354 7 1 0 1.260571 -1.352167 -0.554942 8 1 0 -3.413904 -2.870481 -0.033881 9 1 0 -0.903666 -2.906043 -0.003821 10 6 0 0.784779 -0.615654 0.105223 11 6 0 -0.510847 1.692353 0.023240 12 1 0 -3.341261 1.444898 0.053061 13 1 0 -4.622753 -0.711773 0.012908 14 1 0 -0.731081 2.355009 0.890249 15 16 0 1.240294 1.222720 -0.019747 16 1 0 1.132055 -0.873259 1.159062 17 1 0 -0.781228 2.287315 -0.880084 18 8 0 1.593441 2.647953 -0.116631 19 8 0 2.666370 0.704128 0.022306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393058 0.000000 3 C 2.413101 1.401995 0.000000 4 C 2.786711 2.419350 1.386558 0.000000 5 C 2.427533 2.808408 2.421973 1.402245 0.000000 6 C 1.407689 2.427789 2.788862 2.411936 1.392780 7 H 4.184270 2.838034 2.181138 3.293345 4.520582 8 H 1.089969 2.161208 3.407173 3.876603 3.408545 9 H 2.168041 1.090050 2.157831 3.400898 3.898344 10 C 3.865907 2.613915 1.536422 2.453619 3.774125 11 C 4.318814 3.775914 2.458857 1.538194 2.609769 12 H 3.422674 3.897714 3.403256 2.159084 1.089492 13 H 2.161363 3.408829 3.878621 3.406127 2.160638 14 H 4.870839 4.466584 3.218667 2.185251 2.929171 15 S 5.167335 4.172319 2.803268 2.773015 4.131905 16 H 4.279026 3.031287 2.177400 3.080773 4.327545 17 H 4.786266 4.395405 3.184918 2.158959 2.879406 18 O 6.385449 5.528627 4.132674 3.733938 4.921793 19 O 6.113525 4.907593 3.710256 4.097043 5.495497 6 7 8 9 10 6 C 0.000000 7 H 4.870514 0.000000 8 H 2.161282 4.942418 0.000000 9 H 3.423792 2.720696 2.510669 0.000000 10 C 4.319619 1.097564 4.767864 2.847563 0.000000 11 C 3.862680 3.569498 5.408369 4.615223 2.648068 12 H 2.166854 5.419418 4.316866 4.987563 4.612245 13 H 1.089834 5.945255 2.474576 4.318183 5.409174 14 H 4.244376 4.449541 5.946200 5.339271 3.426214 15 S 5.151129 2.629998 6.198068 4.652258 1.898086 16 H 4.803718 1.784287 5.106638 3.103010 1.139095 17 H 4.170568 4.185748 5.852342 5.268187 3.442446 18 O 6.131709 4.037806 7.452077 6.090578 3.369612 19 O 6.359320 2.556919 7.053418 5.077319 2.299801 11 12 13 14 15 11 C 0.000000 12 H 2.841367 0.000000 13 H 4.763160 2.508997 0.000000 14 H 1.113248 2.888291 5.031897 0.000000 15 S 1.813532 4.587517 6.174030 2.448773 0.000000 16 H 3.251397 5.158260 5.870057 3.737011 2.407163 17 H 1.114934 2.852051 4.954723 1.772336 2.441330 18 O 2.315332 5.082068 7.067220 2.550103 1.471526 19 O 3.327356 6.053207 7.425374 3.875746 1.518025 16 17 18 19 16 H 0.000000 17 H 4.219952 0.000000 18 O 3.773486 2.520311 0.000000 19 O 2.476789 3.899579 2.224621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.243360 0.688153 -0.061990 2 6 0 2.046212 1.400426 -0.051274 3 6 0 0.831806 0.703794 0.022978 4 6 0 0.819619 -0.682430 0.050897 5 6 0 2.020575 -1.406268 0.043443 6 6 0 3.230576 -0.718427 -0.007636 7 1 0 -0.617084 2.206516 -0.609407 8 1 0 4.198321 1.211353 -0.110389 9 1 0 2.037716 2.489888 -0.086030 10 6 0 -0.564420 1.343511 0.066681 11 6 0 -0.587185 -1.304266 0.034669 12 1 0 1.992382 -2.495182 0.065000 13 1 0 4.175503 -1.261351 -0.016894 14 1 0 -0.717866 -1.972336 0.915536 15 16 0 -1.874002 -0.027608 -0.021414 16 1 0 -0.728901 1.759368 1.114320 17 1 0 -0.655742 -1.971801 -0.855711 18 8 0 -2.889278 -1.090593 -0.089712 19 8 0 -2.853667 1.131632 0.007161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6977960 0.6320974 0.5158528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0658225686 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.264033764506E-01 A.U. after 7 cycles NFock= 6 Conv=0.94D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.002882046 0.002905625 0.000299475 2 6 0.006062844 -0.000594145 0.002049495 3 6 0.038784663 -0.005306398 -0.001784193 4 6 0.013467928 0.033053215 -0.001445672 5 6 0.003463282 0.005919130 -0.000802928 6 6 0.000798468 -0.004216442 -0.000510544 7 1 0.005042686 0.011599910 -0.001102667 8 1 0.000961448 0.000105489 -0.000147625 9 1 -0.001260493 0.000109742 -0.000283463 10 6 -0.048967416 0.007945139 0.022662128 11 6 -0.031098366 -0.032740636 0.002991082 12 1 -0.000630919 -0.000996451 0.000378907 13 1 0.000572027 0.000739708 0.000284718 14 1 0.002817069 -0.001242243 -0.004966562 15 16 0.056680937 -0.023576834 -0.005282316 16 1 -0.001906906 -0.001876076 -0.016235099 17 1 0.003562268 0.000927833 0.004911085 18 8 -0.013237781 0.002738786 -0.002624072 19 8 -0.032229691 0.004504649 0.001608250 ------------------------------------------------------------------- Cartesian Forces: Max 0.056680937 RMS 0.015398353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037903910 RMS 0.007114535 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -4.44D-06 DEPred=-9.16D-07 R= 4.84D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 2.4000D+00 2.5437D-01 Trust test= 4.84D+00 RLast= 8.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01591 0.01619 0.01789 0.01805 Eigenvalues --- 0.01817 0.02015 0.02017 0.02128 0.02158 Eigenvalues --- 0.02197 0.02291 0.03851 0.05204 0.06433 Eigenvalues --- 0.07298 0.09337 0.09602 0.10504 0.10751 Eigenvalues --- 0.15910 0.15998 0.15999 0.16000 0.16585 Eigenvalues --- 0.21999 0.22694 0.24101 0.24644 0.27673 Eigenvalues --- 0.31636 0.33147 0.33651 0.33672 0.33685 Eigenvalues --- 0.33770 0.36315 0.36846 0.37231 0.37242 Eigenvalues --- 0.37776 0.38185 0.39772 0.40102 0.40172 Eigenvalues --- 0.41926 0.42555 0.44415 0.48460 0.50281 Eigenvalues --- 10.92553 RFO step: Lambda=-2.11556332D-02 EMin= 5.81154800D-08 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00033172 RMS(Int)= 0.03994985 Iteration 2 RMS(Cart)= 0.00055291 RMS(Int)= 0.03926447 Iteration 3 RMS(Cart)= 0.00077068 RMS(Int)= 0.03807700 Iteration 4 RMS(Cart)= 0.00047784 RMS(Int)= 0.03755676 Iteration 5 RMS(Cart)= 0.00014303 RMS(Int)= 0.03739489 Iteration 6 RMS(Cart)= 0.00573197 RMS(Int)= 0.03221191 Iteration 7 RMS(Cart)= 0.01212989 RMS(Int)= 0.04329597 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00029757 RMS(Int)= 0.03650579 Iteration 2 RMS(Cart)= 0.00048927 RMS(Int)= 0.03587173 Iteration 3 RMS(Cart)= 0.00021261 RMS(Int)= 0.03558337 Iteration 4 RMS(Cart)= 0.00031580 RMS(Int)= 0.03522389 New curvilinear step failed, DQL= 5.40D+00 SP=-6.23D-02. ITry= 2 IFail=1 DXMaxC= 5.67D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00026380 RMS(Int)= 0.03312192 Iteration 2 RMS(Cart)= 0.00042895 RMS(Int)= 0.03253343 Iteration 3 RMS(Cart)= 0.00035921 RMS(Int)= 0.03206180 Iteration 4 RMS(Cart)= 0.00062234 RMS(Int)= 0.03133061 Iteration 5 RMS(Cart)= 0.00031839 RMS(Int)= 0.03091441 Iteration 6 RMS(Cart)= 0.00057462 RMS(Int)= 0.03025488 New curvilinear step failed: FormB failed. ITry= 3 IFail=2 DXMaxC= 1.82D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00023049 RMS(Int)= 0.02981883 Iteration 2 RMS(Cart)= 0.00023410 RMS(Int)= 0.02944384 Iteration 3 RMS(Cart)= 0.00060188 RMS(Int)= 0.02873581 Iteration 4 RMS(Cart)= 0.00060048 RMS(Int)= 0.02800679 Iteration 5 RMS(Cart)= 0.00030428 RMS(Int)= 0.02759129 New curvilinear step failed, DQL= 5.41D+00 SP=-1.50D-01. ITry= 4 IFail=1 DXMaxC= 8.45D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00019777 RMS(Int)= 0.02662664 Iteration 2 RMS(Cart)= 0.00046854 RMS(Int)= 0.02591626 Iteration 3 RMS(Cart)= 0.00029851 RMS(Int)= 0.02540985 Iteration 4 RMS(Cart)= 0.00028329 RMS(Int)= 0.02495690 Iteration 5 RMS(Cart)= 0.00011673 RMS(Int)= 0.02475204 Iteration 6 RMS(Cart)= 0.00109229 RMS(Int)= 0.02364620 Iteration 7 RMS(Cart)= 0.00033026 RMS(Int)= 0.02327845 Iteration 8 RMS(Cart)= 0.00021200 RMS(Int)= 0.02299277 New curvilinear step failed, DQL= 5.41D+00 SP=-8.40D-02. ITry= 5 IFail=1 DXMaxC= 1.38D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00016592 RMS(Int)= 0.02359052 Iteration 2 RMS(Cart)= 0.00026258 RMS(Int)= 0.02310150 Iteration 3 RMS(Cart)= 0.00023651 RMS(Int)= 0.02269190 Iteration 4 RMS(Cart)= 0.00063528 RMS(Int)= 0.02185681 Iteration 5 RMS(Cart)= 0.00025277 RMS(Int)= 0.02156045 New curvilinear step failed: FormB failed. ITry= 6 IFail=2 DXMaxC= 1.33D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00013540 RMS(Int)= 0.02077907 Iteration 2 RMS(Cart)= 0.00008830 RMS(Int)= 0.02052977 Iteration 3 RMS(Cart)= 0.00062567 RMS(Int)= 0.01980803 Iteration 4 RMS(Cart)= 0.08121866 RMS(Int)= 0.13186985 Iteration 5 RMS(Cart)= 0.06530278 RMS(Int)= 0.05351349 Iteration 6 RMS(Cart)= 0.03490600 RMS(Int)= 0.00750814 Iteration 7 RMS(Cart)= 0.00285735 RMS(Int)= 0.00573378 Iteration 8 RMS(Cart)= 0.01457033 RMS(Int)= 0.00616675 Iteration 9 RMS(Cart)= 0.00000380 RMS(Int)= 0.52322218 Iteration 10 RMS(Cart)= 0.01370524 RMS(Int)= 0.52024282 New curvilinear step failed, DQL= 1.11D-01 SP=-1.40D-01. ITry= 7 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00010720 RMS(Int)= 0.01829625 Iteration 2 RMS(Cart)= 0.00007203 RMS(Int)= 0.01803922 Iteration 3 RMS(Cart)= 0.00044042 RMS(Int)= 0.01746731 Iteration 4 RMS(Cart)= 0.00030392 RMS(Int)= 0.01714490 Iteration 5 RMS(Cart)= 0.00008156 RMS(Int)= 0.01693913 Iteration 6 RMS(Cart)= 0.00020855 RMS(Int)= 0.01664747 Iteration 7 RMS(Cart)= 0.00019962 RMS(Int)= 0.01635074 Iteration 8 RMS(Cart)= 0.00043703 RMS(Int)= 0.01579838 Iteration 9 RMS(Cart)= 0.00011448 RMS(Int)= 0.01552081 Iteration 10 RMS(Cart)= 0.00018366 RMS(Int)= 0.01517950 Iteration 11 RMS(Cart)= 0.00017941 RMS(Int)= 0.01481754 Iteration 12 RMS(Cart)= 0.00016714 RMS(Int)= 0.01444001 Iteration 13 RMS(Cart)= 0.00005221 RMS(Int)= 0.01426729 Iteration 14 RMS(Cart)= 0.00015041 RMS(Int)= 0.01402672 New curvilinear step failed, DQL= 5.37D+00 SP=-1.97D-01. ITry= 8 IFail=1 DXMaxC= 1.23D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00008352 RMS(Int)= 0.01629312 Iteration 2 RMS(Cart)= 0.00015038 RMS(Int)= 0.01572711 Iteration 3 RMS(Cart)= 0.00010740 RMS(Int)= 0.01524525 Iteration 4 RMS(Cart)= 0.00010207 RMS(Int)= 0.01483130 Iteration 5 RMS(Cart)= 0.00004926 RMS(Int)= 0.01462108 Iteration 6 RMS(Cart)= 0.00030076 RMS(Int)= 0.01418516 New curvilinear step failed: FormB failed. ITry= 9 IFail=2 DXMaxC= 9.15D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00006892 RMS(Int)= 0.01496369 Iteration 2 RMS(Cart)= 0.00007734 RMS(Int)= 0.01440551 Iteration 3 RMS(Cart)= 0.00004521 RMS(Int)= 0.01402017 Iteration 4 RMS(Cart)= 0.00007410 RMS(Int)= 0.01360460 Iteration 5 RMS(Cart)= 0.00004606 RMS(Int)= 0.01328268 Iteration 6 RMS(Cart)= 0.00006730 RMS(Int)= 0.01293741 Iteration 7 RMS(Cart)= 0.00003812 RMS(Int)= 0.01270167 Iteration 8 RMS(Cart)= 0.00006093 RMS(Int)= 0.01244777 Iteration 9 RMS(Cart)= 0.00014098 RMS(Int)= 0.01204572 Iteration 10 RMS(Cart)= 0.00004314 RMS(Int)= 0.01176260 Iteration 11 RMS(Cart)= 0.00002546 RMS(Int)= 0.01161442 New curvilinear step failed: FormB failed. ITry=10 IFail=2 DXMaxC= 2.97D-03 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00160 0.00000 0.00711 0.00042 2.63292 R2 2.66015 -0.00090 0.00000 -0.00899 -0.00031 2.65983 R3 2.05974 -0.00059 0.00000 -0.00219 0.00001 2.05975 R4 2.64939 -0.00317 0.00000 -0.00756 0.00028 2.64967 R5 2.05990 -0.00073 0.00000 -0.00409 -0.00020 2.05970 R6 2.62022 0.00691 0.00001 0.03489 0.00125 2.62146 R7 2.90342 -0.03790 -0.00004 -0.12180 -0.00127 2.90214 R8 2.64986 -0.00379 0.00000 -0.00893 0.00020 2.65006 R9 2.90677 -0.03652 -0.00004 -0.11440 -0.00230 2.90447 R10 2.63197 0.00177 0.00000 0.00790 0.00033 2.63230 R11 2.05884 -0.00058 0.00000 -0.00349 -0.00011 2.05873 R12 2.05949 -0.00057 0.00000 -0.00216 0.00002 2.05951 R13 2.07410 -0.00493 0.00000 -0.00767 -0.00025 2.07384 R14 3.58686 -0.01706 -0.00002 -0.05889 0.00000 3.58686 R15 2.15258 -0.01518 -0.00002 -0.05188 -0.00107 2.15151 R16 2.10373 -0.00516 0.00000 -0.01413 -0.00022 2.10351 R17 3.42708 0.00247 0.00002 0.02921 0.00066 3.42774 R18 2.10692 -0.00435 0.00000 -0.01016 0.00000 2.10692 R19 2.78078 -0.00035 0.00000 0.00465 0.00000 2.78078 R20 2.86865 -0.03177 -0.00004 -0.10012 -0.00215 2.86650 A1 2.09763 0.00162 0.00000 0.00838 0.00012 2.09774 A2 2.10346 -0.00160 0.00000 -0.01020 -0.00020 2.10326 A3 2.08209 -0.00002 0.00000 0.00182 0.00009 2.08218 A4 2.08373 -0.00236 0.00000 -0.00997 0.00020 2.08392 A5 2.11470 0.00010 0.00000 -0.00458 -0.00026 2.11443 A6 2.08467 0.00226 0.00001 0.01456 0.00007 2.08474 A7 2.10069 0.00044 0.00000 0.00124 -0.00041 2.10028 A8 2.19171 -0.00012 0.00000 0.00683 0.00040 2.19211 A9 1.99074 -0.00032 -0.00001 -0.00798 0.00002 1.99076 A10 2.10417 0.00147 0.00000 0.00263 -0.00004 2.10413 A11 1.99544 -0.00150 -0.00001 -0.00979 -0.00012 1.99531 A12 2.18286 0.00001 0.00001 0.00693 0.00016 2.18303 A13 2.08211 -0.00264 0.00000 -0.01022 0.00010 2.08220 A14 2.08709 0.00237 0.00001 0.01453 0.00014 2.08723 A15 2.11391 0.00026 0.00000 -0.00428 -0.00024 2.11368 A16 2.09761 0.00144 0.00000 0.00784 0.00005 2.09766 A17 2.08240 0.00005 0.00000 0.00189 0.00013 2.08253 A18 2.10312 -0.00149 0.00000 -0.00971 -0.00018 2.10294 A19 1.93207 0.00371 0.00002 0.05347 0.00138 1.93345 A20 1.90170 0.00679 0.00002 0.03544 0.00009 1.90180 A21 1.88534 -0.00030 0.00002 0.03040 0.00047 1.88581 A22 2.10168 -0.01277 -0.00006 -0.14873 -0.00210 2.09958 A23 1.84684 0.00010 -0.00001 -0.02326 -0.00072 1.84612 A24 1.77908 0.00295 0.00003 0.06671 0.00103 1.78011 A25 1.91943 0.00120 0.00001 0.03844 0.00082 1.92025 A26 1.94410 0.00192 0.00001 0.01204 0.00038 1.94448 A27 1.88252 0.00246 0.00002 0.03621 0.00126 1.88379 A28 1.94296 -0.00136 -0.00001 -0.02090 -0.00073 1.94223 A29 1.83939 -0.00115 -0.00001 -0.03332 -0.00094 1.83845 A30 1.93173 -0.00313 -0.00001 -0.03286 -0.00079 1.93094 A31 1.58832 -0.00719 -0.00002 -0.03455 -0.00039 1.58793 A32 3.14159 0.01401 0.00003 -0.00244 0.00000 3.14159 A33 1.46334 0.00021 0.00001 -0.02903 -0.00058 1.46276 A34 1.55327 -0.00630 -0.00001 0.03690 0.00039 1.55366 A35 1.67825 0.01310 0.00002 0.02671 0.00058 1.67883 A36 3.05166 -0.00698 -0.00002 -0.06358 -0.00096 3.05070 A37 3.18732 0.00299 0.00003 0.05027 0.00070 3.18802 D1 0.00732 0.00002 0.00000 -0.00178 -0.00007 0.00725 D2 3.13435 -0.00016 0.00000 -0.00112 0.00008 3.13443 D3 -3.13214 0.00010 0.00000 -0.00113 -0.00011 -3.13225 D4 -0.00510 -0.00008 0.00000 -0.00046 0.00004 -0.00506 D5 0.01140 0.00027 0.00000 0.00299 -0.00002 0.01138 D6 3.14153 0.00021 0.00000 0.00507 0.00008 -3.14158 D7 -3.13230 0.00019 0.00000 0.00233 0.00002 -3.13228 D8 -0.00217 0.00013 0.00000 0.00441 0.00012 -0.00205 D9 -0.02873 -0.00045 0.00000 -0.00150 0.00022 -0.02851 D10 3.12348 -0.00065 -0.00001 -0.01287 -0.00017 3.12331 D11 3.12717 -0.00025 0.00000 -0.00199 0.00007 3.12724 D12 -0.00381 -0.00045 -0.00001 -0.01337 -0.00031 -0.00413 D13 0.03155 0.00071 0.00000 0.00407 -0.00026 0.03128 D14 -3.07129 0.00113 0.00000 0.01022 -0.00025 -3.07154 D15 -3.11950 0.00089 0.00001 0.01429 0.00008 -3.11942 D16 0.06085 0.00132 0.00001 0.02043 0.00009 0.06094 D17 0.68876 0.00547 0.00004 0.08998 0.00177 0.69053 D18 3.03789 -0.00294 -0.00001 -0.03708 0.00015 3.03804 D19 -1.32579 0.00352 0.00003 0.07155 0.00161 -1.32417 D20 -2.44281 0.00527 0.00003 0.07919 0.00141 -2.44140 D21 -0.09368 -0.00314 -0.00002 -0.04788 -0.00021 -0.09389 D22 1.82584 0.00333 0.00003 0.06075 0.00125 1.82709 D23 -0.01256 -0.00039 0.00000 -0.00283 0.00016 -0.01240 D24 -3.14084 -0.00025 0.00000 -0.00535 -0.00004 -3.14088 D25 3.08589 -0.00089 0.00000 -0.01007 0.00014 3.08603 D26 -0.04239 -0.00076 0.00000 -0.01259 -0.00007 -0.04246 D27 -2.16042 0.00061 0.00001 0.00734 0.00017 -2.16025 D28 0.00221 0.00107 0.00001 0.01651 0.00008 0.00230 D29 2.12535 0.00000 0.00001 0.00708 0.00017 2.12553 D30 1.02194 0.00102 0.00001 0.01394 0.00019 1.02214 D31 -3.09861 0.00148 0.00001 0.02311 0.00010 -3.09850 D32 -0.97546 0.00042 0.00001 0.01368 0.00019 -0.97527 D33 -0.00886 -0.00006 0.00000 -0.00054 -0.00002 -0.00888 D34 -3.13885 -0.00001 0.00000 -0.00273 -0.00012 -3.13897 D35 3.11921 -0.00018 0.00000 0.00217 0.00019 3.11940 D36 -0.01078 -0.00013 0.00000 -0.00001 0.00009 -0.01069 D37 0.07787 0.00300 0.00002 0.04687 0.00020 0.07807 D38 -2.79720 0.00097 0.09792 0.03295 0.03208 -2.76513 D39 -3.10945 0.00001 -0.00001 -0.00340 -0.00049 -3.10994 D40 2.33679 0.00374 0.00001 0.02527 0.00040 2.33719 D41 -0.53828 0.00171 0.09791 0.01135 0.03227 -0.50601 D42 -0.85052 0.00075 -0.00002 -0.02500 -0.00030 -0.85082 D43 -1.91206 -0.00065 -0.00001 -0.03233 -0.00084 -1.91290 D44 1.49605 -0.00268 0.09789 -0.04625 0.03103 1.52708 D45 1.18381 -0.00364 -0.00004 -0.08260 -0.00154 1.18227 D46 -0.04778 -0.00195 -0.00002 -0.03507 -0.00016 -0.04794 D47 3.09381 0.00173 -0.00001 -0.03571 -0.00016 3.09365 D48 2.10147 0.00000 0.00000 0.00826 0.00064 2.10211 D49 -1.04012 0.00368 0.00000 0.00762 0.00064 -1.03948 D50 -2.14209 -0.00424 -0.00004 -0.06669 -0.00147 -2.14356 D51 0.99951 -0.00056 -0.00003 -0.06734 -0.00147 0.99803 Item Value Threshold Converged? Maximum Force 0.037904 0.000450 NO RMS Force 0.007115 0.000300 NO Maximum Displacement 0.002974 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-3.360898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845258 -1.941029 -0.003210 2 6 0 -1.452242 -1.964307 0.010767 3 6 0 -0.744098 -0.755180 0.061315 4 6 0 -1.422720 0.454713 0.062992 5 6 0 -2.824686 0.485832 0.052033 6 6 0 -3.532992 -0.713274 0.024339 7 1 0 1.261860 -1.350593 -0.555360 8 1 0 -3.413922 -2.870405 -0.033542 9 1 0 -0.903955 -2.906198 -0.003471 10 6 0 0.784669 -0.615699 0.105375 11 6 0 -0.511416 1.691744 0.023179 12 1 0 -3.341494 1.444878 0.052859 13 1 0 -4.622777 -0.711639 0.012948 14 1 0 -0.730898 2.354854 0.889881 15 16 0 1.240228 1.222646 -0.019864 16 1 0 1.132289 -0.874376 1.158227 17 1 0 -0.780875 2.287727 -0.879748 18 8 0 1.593408 2.647856 -0.116958 19 8 0 2.664919 0.703665 0.023280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393281 0.000000 3 C 2.413561 1.402145 0.000000 4 C 2.787037 2.419764 1.387217 0.000000 5 C 2.427577 2.808644 2.422610 1.402354 0.000000 6 C 1.407522 2.427918 2.789454 2.412247 1.392954 7 H 4.185917 2.839629 2.181438 3.293700 4.521199 8 H 1.089972 2.161288 3.407512 3.876934 3.408643 9 H 2.167997 1.089946 2.157923 3.401362 3.898481 10 C 3.865832 2.613706 1.535748 2.453598 3.774077 11 C 4.317934 3.775184 2.458257 1.536979 2.608884 12 H 3.422537 3.897895 3.403938 2.159218 1.089432 13 H 2.161304 3.409028 3.879224 3.406353 2.160693 14 H 4.870600 4.466355 3.218541 2.184696 2.929024 15 S 5.167234 4.172169 2.802844 2.772702 4.131778 16 H 4.278733 3.030579 2.176753 3.081248 4.327988 17 H 4.786687 4.395855 3.185315 2.158857 2.879619 18 O 6.385340 5.528503 4.132356 3.733536 4.921632 19 O 6.112050 4.906041 3.708244 4.095406 5.494000 6 7 8 9 10 6 C 0.000000 7 H 4.871635 0.000000 8 H 2.161189 4.944195 0.000000 9 H 3.423671 2.723094 2.510403 0.000000 10 C 4.319523 1.097429 4.767721 2.847750 0.000000 11 C 3.861870 3.568617 5.407491 4.614745 2.647808 12 H 2.166820 5.419913 4.316756 4.987649 4.612370 13 H 1.089845 5.946443 2.474623 4.318101 5.409086 14 H 4.244327 4.448611 5.945978 5.339166 3.425869 15 S 5.151055 2.628456 6.197932 4.652434 1.898086 16 H 4.803801 1.783242 5.106122 3.102278 1.138530 17 H 4.171035 4.185136 5.852805 5.268764 3.442569 18 O 6.131651 4.036052 7.451947 6.090749 3.369612 19 O 6.357816 2.554090 7.051916 5.076287 2.298435 11 12 13 14 15 11 C 0.000000 12 H 2.840980 0.000000 13 H 4.762315 2.508754 0.000000 14 H 1.113131 2.888577 5.031810 0.000000 15 S 1.813880 4.587685 6.173925 2.448442 0.000000 16 H 3.251934 5.159023 5.870172 3.737834 2.407707 17 H 1.114935 2.852529 4.955130 1.771607 2.441036 18 O 2.316047 5.082249 7.067110 2.549897 1.471526 19 O 3.326470 6.052047 7.423860 3.874144 1.516887 16 17 18 19 16 H 0.000000 17 H 4.220478 0.000000 18 O 3.774235 2.519675 0.000000 19 O 2.475333 3.898488 2.224338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.243249 0.687947 -0.061922 2 6 0 2.046002 1.400491 -0.051321 3 6 0 0.831229 0.704181 0.022768 4 6 0 0.819165 -0.682698 0.050893 5 6 0 2.020309 -1.406435 0.043491 6 6 0 3.230439 -0.718466 -0.007542 7 1 0 -0.619096 2.205682 -0.610259 8 1 0 4.198178 1.211213 -0.110300 9 1 0 2.037940 2.489849 -0.086187 10 6 0 -0.564424 1.343525 0.066532 11 6 0 -0.586548 -1.304000 0.034798 12 1 0 1.992417 -2.495292 0.065238 13 1 0 4.175299 -1.261530 -0.016634 14 1 0 -0.718124 -1.971927 0.915491 15 16 0 -1.874050 -0.027551 -0.021581 16 1 0 -0.728678 1.760665 1.113081 17 1 0 -0.656413 -1.972123 -0.855040 18 8 0 -2.889361 -1.090502 -0.089892 19 8 0 -2.852295 1.131378 0.007856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6978758 0.6322429 0.5159502 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0845423119 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 -0.000005 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.260672559456E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.002709001 0.002888641 0.000295064 2 6 0.006025204 -0.000351818 0.002035175 3 6 0.038050096 -0.005158722 -0.001790583 4 6 0.013247115 0.032228433 -0.001469019 5 6 0.003606282 0.005758158 -0.000786122 6 6 0.000851551 -0.004097251 -0.000501299 7 1 0.004958941 0.011444520 -0.001148499 8 1 0.000965360 0.000107911 -0.000144278 9 1 -0.001227094 0.000085336 -0.000279497 10 6 -0.048806666 0.007936530 0.022374825 11 6 -0.030554023 -0.032184708 0.002925283 12 1 -0.000620611 -0.000973042 0.000372573 13 1 0.000579384 0.000736679 0.000280837 14 1 0.002760999 -0.001218296 -0.004866761 15 16 0.055951599 -0.023403803 -0.005084471 16 1 -0.001851194 -0.001853392 -0.015979771 17 1 0.003493020 0.000888388 0.004862387 18 8 -0.013292479 0.002775174 -0.002678042 19 8 -0.031428483 0.004391262 0.001582198 ------------------------------------------------------------------- Cartesian Forces: Max 0.055951599 RMS 0.015181523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037683891 RMS 0.007044594 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.36D-04 DEPred=-3.36D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 2.4000D+00 1.6657D-01 Trust test= 1.00D+00 RLast= 5.55D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01588 0.01623 0.01766 0.01802 Eigenvalues --- 0.01817 0.02015 0.02017 0.02128 0.02158 Eigenvalues --- 0.02197 0.02291 0.03863 0.05208 0.06309 Eigenvalues --- 0.07172 0.09293 0.09377 0.10630 0.10760 Eigenvalues --- 0.15921 0.15998 0.15999 0.16007 0.17143 Eigenvalues --- 0.22000 0.22279 0.24078 0.24637 0.27238 Eigenvalues --- 0.30262 0.32547 0.33653 0.33668 0.33685 Eigenvalues --- 0.33733 0.35137 0.37030 0.37191 0.37234 Eigenvalues --- 0.37859 0.38391 0.39719 0.40078 0.40615 Eigenvalues --- 0.41963 0.44402 0.47563 0.48503 0.50464 Eigenvalues --- 9.15958 RFO step: Lambda=-2.04075285D-02 EMin= 6.27421128D-08 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00357543 RMS(Int)= 0.03340616 Iteration 2 RMS(Cart)= 0.01662474 RMS(Int)= 0.01915227 Iteration 3 RMS(Cart)= 0.00309226 RMS(Int)= 0.01712974 Iteration 4 RMS(Cart)= 0.00023875 RMS(Int)= 0.01725987 SLEqS3 Cycle: 45 Max:0.351765E-01 RMS: 4446.02 Conv:0.264924E-01 Iteration 5 RMS(Cart)= 0.01077091 RMS(Int)= 0.01053328 Iteration 6 RMS(Cart)= 0.00221832 RMS(Int)= 0.00900617 Iteration 7 RMS(Cart)= 0.01114125 RMS(Int)= 0.01600979 Iteration 8 RMS(Cart)= 0.01392362 RMS(Int)= 0.00771194 New curvilinear step failed: FormB failed. Iteration 1 RMS(Cart)= 0.00320634 RMS(Int)= 0.03007762 Iteration 2 RMS(Cart)= 0.01839756 RMS(Int)= 0.01607049 Iteration 3 RMS(Cart)= 0.00302859 RMS(Int)= 0.01430346 Iteration 4 RMS(Cart)= 0.01964346 RMS(Int)= 0.00440896 Iteration 5 RMS(Cart)= 0.00091639 RMS(Int)= 0.00415790 SLEqS3 Cycle: 30 Max:0.309275E-01 RMS: 413.539 Conv:0.245637E-02 Iteration 6 RMS(Cart)= 0.00095449 RMS(Int)= 0.00438331 SLEqS3 Cycle: 338 Max:0.237660E-01 RMS:0.458594E-02 Conv:0.210008E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-5.49D-02. ITry= 2 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283672 RMS(Int)= 0.02680655 Iteration 2 RMS(Cart)= 0.01294102 RMS(Int)= 0.01556537 Iteration 3 RMS(Cart)= 0.00416685 RMS(Int)= 0.01303333 Iteration 4 RMS(Cart)= 0.01629870 RMS(Int)= 0.00429157 Iteration 5 RMS(Cart)= 0.00143058 RMS(Int)= 0.00375781 Iteration 6 RMS(Cart)= 0.00145093 RMS(Int)= 0.00347830 SLEqS3 Cycle: 90 Max:0.200462E-01 RMS: 671.896 Conv:0.397516E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-8.54D-03. ITry= 3 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00246569 RMS(Int)= 0.02358665 Iteration 2 RMS(Cart)= 0.02272137 RMS(Int)= 0.00347435 Iteration 3 RMS(Cart)= 0.00027400 RMS(Int)= 0.00339981 SLEqS3 Cycle: 30 Max:0.247443E-01 RMS: 3103.17 Conv:0.182846E-01 Iteration 4 RMS(Cart)= 0.00143817 RMS(Int)= 0.00309561 SLEqS3 Cycle: 45 Max:0.157938E-01 RMS: 489.791 Conv:0.288594E-02 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00309556 ITry= 4 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 0.00140 0.00084 0.00519 0.00838 2.64130 R2 2.65983 -0.00092 -0.00063 -0.01811 -0.01441 2.64542 R3 2.05975 -0.00059 0.00001 -0.00176 -0.00101 2.05874 R4 2.64967 -0.00343 0.00057 -0.02178 -0.01027 2.63940 R5 2.05970 -0.00069 -0.00039 -0.00575 -0.00478 2.05492 R6 2.62146 0.00630 0.00249 0.02876 0.02876 2.65022 R7 2.90214 -0.03768 -0.00255 -0.11919 -0.07346 2.82868 R8 2.65006 -0.00399 0.00041 -0.01960 -0.01221 2.63785 R9 2.90447 -0.03603 -0.00459 -0.12767 -0.09746 2.80701 R10 2.63230 0.00163 0.00066 0.00721 0.00324 2.63554 R11 2.05873 -0.00056 -0.00023 -0.00460 -0.00310 2.05563 R12 2.05951 -0.00058 0.00004 -0.00152 -0.00065 2.05886 R13 2.07384 -0.00482 -0.00051 -0.00835 -0.00457 2.06927 R14 3.58686 -0.01677 0.00000 -0.02922 0.00052 3.58739 R15 2.15151 -0.01492 -0.00214 -0.05706 -0.04191 2.10960 R16 2.10351 -0.00506 -0.00045 -0.01060 -0.00730 2.09621 R17 3.42774 0.00248 0.00132 0.02487 0.01987 3.44761 R18 2.10692 -0.00431 0.00000 -0.00607 -0.00363 2.10330 R19 2.78078 -0.00033 0.00000 0.00538 0.00040 2.78119 R20 2.86650 -0.03098 -0.00430 -0.08080 -0.06207 2.80443 A1 2.09774 0.00155 0.00023 0.00316 0.00383 2.10158 A2 2.10326 -0.00157 -0.00040 -0.01245 -0.00867 2.09459 A3 2.08218 0.00002 0.00017 0.00930 0.00484 2.08702 A4 2.08392 -0.00237 0.00039 -0.00145 0.00125 2.08517 A5 2.11443 0.00013 -0.00053 -0.00805 -0.00816 2.10627 A6 2.08474 0.00224 0.00014 0.00951 0.00691 2.09166 A7 2.10028 0.00057 -0.00083 -0.00054 -0.00805 2.09223 A8 2.19211 -0.00017 0.00079 0.00358 0.00835 2.20046 A9 1.99076 -0.00039 0.00004 -0.00296 -0.00026 1.99050 A10 2.10413 0.00149 -0.00008 -0.00218 0.00175 2.10588 A11 1.99531 -0.00151 -0.00025 0.00157 0.00434 1.99965 A12 2.18303 0.00001 0.00033 0.00058 -0.00612 2.17691 A13 2.08220 -0.00264 0.00019 -0.00184 -0.00008 2.08213 A14 2.08723 0.00235 0.00028 0.00952 0.00703 2.09426 A15 2.11368 0.00028 -0.00047 -0.00766 -0.00694 2.10674 A16 2.09766 0.00138 0.00011 0.00278 0.00125 2.09891 A17 2.08253 0.00008 0.00026 0.00851 0.00689 2.08942 A18 2.10294 -0.00146 -0.00037 -0.01128 -0.00813 2.09481 A19 1.93345 0.00349 0.00275 0.05840 0.04645 1.97990 A20 1.90180 0.00699 0.00019 0.01948 0.00429 1.90609 A21 1.88581 -0.00029 0.00093 0.03415 0.02536 1.91117 A22 2.09958 -0.01276 -0.00420 -0.13332 -0.09435 2.00523 A23 1.84612 0.00014 -0.00143 -0.02657 -0.02149 1.82463 A24 1.78011 0.00289 0.00206 0.06089 0.04691 1.82702 A25 1.92025 0.00095 0.00163 0.04384 0.03210 1.95235 A26 1.94448 0.00209 0.00075 0.00730 0.00655 1.95103 A27 1.88379 0.00252 0.00253 0.04791 0.03541 1.91919 A28 1.94223 -0.00130 -0.00146 -0.02528 -0.01934 1.92288 A29 1.83845 -0.00111 -0.00189 -0.03973 -0.03127 1.80718 A30 1.93094 -0.00323 -0.00157 -0.03406 -0.02538 1.90557 A31 1.58793 -0.00749 -0.00077 -0.02899 -0.01792 1.57001 A32 3.14159 0.01346 0.00000 0.00410 0.00000 3.14159 A33 1.46276 0.00083 -0.00115 -0.01289 -0.01309 1.44967 A34 1.55366 -0.00716 0.00077 0.02453 0.01792 1.57158 A35 1.67883 0.01359 0.00115 0.01728 0.01309 1.69192 A36 3.05070 -0.00666 -0.00192 -0.04188 -0.03101 3.01969 A37 3.18802 0.00303 0.00140 0.03981 0.02949 3.21750 D1 0.00725 0.00000 -0.00014 -0.00192 -0.00133 0.00592 D2 3.13443 -0.00018 0.00016 -0.00126 -0.00082 3.13361 D3 -3.13225 0.00010 -0.00022 -0.00074 -0.00056 -3.13281 D4 -0.00506 -0.00008 0.00008 -0.00007 -0.00005 -0.00511 D5 0.01138 0.00027 -0.00004 0.00245 0.00157 0.01295 D6 -3.14158 0.00022 0.00015 0.00403 0.00284 -3.13874 D7 -3.13228 0.00017 0.00004 0.00125 0.00078 -3.13149 D8 -0.00205 0.00013 0.00024 0.00283 0.00206 0.00000 D9 -0.02851 -0.00044 0.00043 -0.00092 -0.00016 -0.02867 D10 3.12331 -0.00067 -0.00034 -0.01071 -0.00807 3.11523 D11 3.12724 -0.00025 0.00014 -0.00143 -0.00054 3.12670 D12 -0.00413 -0.00047 -0.00063 -0.01122 -0.00845 -0.01258 D13 0.03128 0.00073 -0.00053 0.00354 0.00184 0.03312 D14 -3.07154 0.00106 -0.00050 0.00428 0.00271 -3.06884 D15 -3.11942 0.00093 0.00016 0.01229 0.00890 -3.11051 D16 0.06094 0.00126 0.00019 0.01303 0.00977 0.07071 D17 0.69053 0.00540 0.00354 0.09051 0.06934 0.75986 D18 3.03804 -0.00300 0.00031 -0.02517 -0.01692 3.02111 D19 -1.32417 0.00351 0.00323 0.07111 0.05328 -1.27089 D20 -2.44140 0.00518 0.00281 0.08125 0.06186 -2.37954 D21 -0.09389 -0.00322 -0.00042 -0.03444 -0.02440 -0.11828 D22 1.82709 0.00329 0.00251 0.06185 0.04581 1.87289 D23 -0.01240 -0.00042 0.00032 -0.00305 -0.00183 -0.01422 D24 -3.14088 -0.00028 -0.00009 -0.00478 -0.00344 3.13886 D25 3.08603 -0.00082 0.00028 -0.00386 -0.00252 3.08351 D26 -0.04246 -0.00069 -0.00013 -0.00559 -0.00413 -0.04659 D27 -2.16025 0.00073 0.00035 0.01159 0.00796 -2.15229 D28 0.00230 0.00122 0.00017 0.01571 0.01121 0.01351 D29 2.12553 0.00018 0.00035 0.00960 0.00752 2.13305 D30 1.02214 0.00105 0.00038 0.01243 0.00865 1.03078 D31 -3.09850 0.00154 0.00021 0.01656 0.01190 -3.08660 D32 -0.97527 0.00050 0.00039 0.01045 0.00821 -0.96706 D33 -0.00888 -0.00004 -0.00004 0.00019 0.00012 -0.00876 D34 -3.13897 0.00000 -0.00024 -0.00154 -0.00125 -3.14023 D35 3.11940 -0.00016 0.00038 0.00208 0.00186 3.12126 D36 -0.01069 -0.00012 0.00018 0.00035 0.00048 -0.01021 D37 0.07807 0.00314 0.00041 0.03550 0.02501 0.10308 D38 -2.76513 0.00104 0.06415 -0.13191 -0.02809 -2.79322 D39 -3.10994 0.00011 -0.00099 -0.00431 -0.00448 -3.11443 D40 2.33719 0.00377 0.00080 0.01892 0.01318 2.35037 D41 -0.50601 0.00167 0.06454 -0.14848 -0.03991 -0.54592 D42 -0.85082 0.00074 -0.00060 -0.02089 -0.01631 -0.86713 D43 -1.91290 -0.00060 -0.00169 -0.03917 -0.02914 -1.94205 D44 1.52708 -0.00270 0.06206 -0.20657 -0.08224 1.44484 D45 1.18227 -0.00363 -0.00308 -0.07898 -0.05863 1.12364 D46 -0.04794 -0.00211 -0.00031 -0.02813 -0.02004 -0.06798 D47 3.09365 0.00239 -0.00031 -0.02676 -0.02004 3.07361 D48 2.10211 -0.00031 0.00128 0.01558 0.01214 2.11425 D49 -1.03948 0.00420 0.00128 0.01696 0.01214 -1.02734 D50 -2.14356 -0.00451 -0.00295 -0.07056 -0.05181 -2.19537 D51 0.99803 0.00000 -0.00295 -0.06918 -0.05181 0.94622 Item Value Threshold Converged? Maximum Force 0.037684 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.113975 0.001800 NO RMS Displacement 0.024544 0.001200 NO Predicted change in Energy=-9.532968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836240 -1.928334 -0.003336 2 6 0 -1.438993 -1.958931 0.016124 3 6 0 -0.726044 -0.759030 0.068511 4 6 0 -1.414064 0.463040 0.066200 5 6 0 -2.809533 0.494206 0.051709 6 6 0 -3.518711 -0.706330 0.022169 7 1 0 1.290443 -1.290280 -0.560189 8 1 0 -3.401256 -2.859232 -0.035861 9 1 0 -0.904516 -2.905851 0.003909 10 6 0 0.763247 -0.620438 0.127143 11 6 0 -0.540385 1.663684 0.026633 12 1 0 -3.332171 1.448217 0.052632 13 1 0 -4.608085 -0.695796 0.009315 14 1 0 -0.733862 2.343652 0.881433 15 16 0 1.226658 1.213615 -0.031846 16 1 0 1.125519 -0.916954 1.140593 17 1 0 -0.789012 2.285399 -0.862445 18 8 0 1.585927 2.635498 -0.155106 19 8 0 2.611119 0.685079 0.047456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397718 0.000000 3 C 2.413578 1.396711 0.000000 4 C 2.783179 2.422617 1.402438 0.000000 5 C 2.423313 2.810255 2.431421 1.395892 0.000000 6 C 1.399897 2.427813 2.793548 2.408091 1.394666 7 H 4.212684 2.868632 2.178006 3.283421 4.513160 8 H 1.089437 2.159566 3.402720 3.872576 3.406370 9 H 2.164982 1.087415 2.155195 3.407777 3.897661 10 C 3.831960 2.579486 1.496874 2.432760 3.743377 11 C 4.263149 3.732418 2.430178 1.485405 2.552908 12 H 3.413236 3.897963 3.415273 2.156361 1.087791 13 H 2.158413 3.411554 3.883007 3.398221 2.157010 14 H 4.842796 4.445018 3.207419 2.159625 2.901258 15 S 5.136127 4.144038 2.777490 2.747070 4.100655 16 H 4.245821 2.987786 2.145364 3.083535 4.319916 17 H 4.762852 4.382773 3.184210 2.138706 2.850711 18 O 6.356662 5.503475 4.113155 3.710593 4.893666 19 O 6.042038 4.836856 3.636283 4.031346 5.424013 6 7 8 9 10 6 C 0.000000 7 H 4.879354 0.000000 8 H 2.156885 4.974794 0.000000 9 H 3.416466 2.783186 2.497492 0.000000 10 C 4.284105 1.095011 4.730947 2.831914 0.000000 11 C 3.806233 3.524514 5.352127 4.584077 2.631876 12 H 2.162822 5.407724 4.308913 4.985358 4.588827 13 H 1.089501 5.955701 2.477687 4.312864 5.373152 14 H 4.218543 4.402448 5.918312 5.325078 3.405307 15 S 5.119339 2.559826 6.164876 4.638231 1.898363 16 H 4.781642 1.749066 5.064404 3.060851 1.116353 17 H 4.145388 4.147406 5.828747 5.264313 3.439867 18 O 6.103816 3.957669 7.421474 6.077347 3.370102 19 O 6.285815 2.452644 6.979810 5.025572 2.263925 11 12 13 14 15 11 C 0.000000 12 H 2.800209 0.000000 13 H 4.702513 2.495321 0.000000 14 H 1.109267 2.870526 5.000843 0.000000 15 S 1.824397 4.565643 6.139363 2.440226 0.000000 16 H 3.267390 5.162237 5.848326 3.762447 2.433962 17 H 1.113016 2.829469 4.922683 1.745722 2.429309 18 O 2.344921 5.063642 7.034937 2.557539 1.471740 19 O 3.300012 5.992086 7.350182 3.825608 1.484039 16 17 18 19 16 H 0.000000 17 H 4.234697 0.000000 18 O 3.809295 2.502645 0.000000 19 O 2.443045 3.866502 2.212733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 3.222705 0.678532 -0.072193 2 6 0 2.025930 1.400464 -0.059613 3 6 0 0.811325 0.715931 0.023763 4 6 0 0.800548 -0.686020 0.059114 5 6 0 1.995548 -1.407429 0.051509 6 6 0 3.207436 -0.719858 -0.009063 7 1 0 -0.680475 2.162613 -0.628427 8 1 0 4.175421 1.203899 -0.128712 9 1 0 2.032952 2.487068 -0.101010 10 6 0 -0.549021 1.337973 0.079909 11 6 0 -0.554825 -1.293725 0.049905 12 1 0 1.974613 -2.494597 0.081770 13 1 0 4.147158 -1.271104 -0.016933 14 1 0 -0.716186 -1.956696 0.924493 15 16 0 -1.864656 -0.026226 -0.028923 16 1 0 -0.705340 1.802397 1.082964 17 1 0 -0.657506 -1.980299 -0.820083 18 8 0 -2.884626 -1.083847 -0.113297 19 8 0 -2.802126 1.122739 0.029389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7102310 0.6430124 0.5236835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4783684211 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000831 -0.000199 0.000528 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.168951719647E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.001117529 -0.000329771 0.000167981 2 6 0.002823087 -0.001099556 0.001752029 3 6 0.015361341 -0.001878336 -0.002067515 4 6 0.003331018 0.007182423 -0.001046020 5 6 0.000393104 0.004213151 -0.000659655 6 6 -0.002045063 -0.003142797 -0.000378541 7 1 0.002634495 0.005029764 -0.002185130 8 1 0.000497579 -0.000180250 -0.000131697 9 1 -0.000229514 -0.000832574 -0.000229715 10 6 -0.031118090 0.009372561 0.008955473 11 6 -0.005731144 -0.006343254 0.000609635 12 1 -0.000733144 0.000066908 0.000292265 13 1 0.000132065 0.000226876 0.000216692 14 1 0.001342383 -0.000051975 -0.001266295 15 16 0.035085384 -0.015826997 0.003319666 16 1 0.001035208 -0.001222347 -0.005743060 17 1 0.001428575 0.001401925 0.002056380 18 8 -0.016268508 0.003970454 -0.004858928 19 8 -0.006821246 -0.000556204 0.001196436 ------------------------------------------------------------------- Cartesian Forces: Max 0.035085384 RMS 0.007829784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Bend failed for angle 10 - 15 - 18 Tors failed for dihedral 3 - 10 - 15 - 18 Tors failed for dihedral 7 - 10 - 15 - 18 Tors failed for dihedral 16 - 10 - 15 - 18 FormBX had a problem. Error termination via Lnk1e in C:\G09W\l103.exe at Tue Feb 13 12:41:54 2018. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1