Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2116. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-inde ne opt TS pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -0.82597 0.7086 -0.0003 C -0.82597 -0.70851 -0.00029 C -2.06567 -1.38613 -0.0003 C -3.27596 -0.69928 -0.00034 C -3.27588 0.6995 -0.00034 C -2.06551 1.38631 -0.00031 C 0.35536 1.56335 -0.00028 C 0.35489 -1.56381 -0.00023 H -2.06953 -2.47646 -0.00029 H -4.21644 -1.24735 -0.00037 H -4.21635 1.24763 -0.00038 H -2.06939 2.47662 -0.00032 H 0.59155 2.09094 -0.91113 H 0.59143 -2.09173 -0.91084 S 2.17626 -0.00009 0.00042 O 2.82046 0.00017 1.26797 O 2.82136 0.00013 -1.26667 H 0.59105 -2.09211 0.91026 H 0.59117 2.0914 0.91039 Add virtual bond connecting atoms S15 and C7 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4171 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4127 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4581 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4128 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4581 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0788 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0788 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0788 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4005 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0788 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4219 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.6678 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.8871 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.4451 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6604 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.9162 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 115.4234 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.7639 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.8635 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.3726 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5723 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1927 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.235 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5756 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2315 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1929 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.76 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.8713 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.3686 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 117.6489 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.4629 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 117.648 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 98.7852 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 115.1825 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 98.788 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 117.6841 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 103.4368 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 117.6829 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 98.7796 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 115.1336 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 98.7816 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 81.297 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 110.114 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 110.1126 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 110.1282 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 110.1269 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.0775 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9981 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0014 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9991 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 107.6038 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0162 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -107.6393 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -72.3967 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9832 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 72.3601 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0007 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9995 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0012 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -107.5972 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0145 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 107.6282 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 72.4041 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9841 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -72.3705 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9989 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9995 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0004 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9997 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9987 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0167 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -108.325 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 108.3569 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.3039 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 130.3545 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -12.9636 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.3373 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 12.9957 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -130.3224 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0162 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 108.3097 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -108.3406 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.3317 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -130.3424 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 13.0073 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.3635 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -13.0376 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 130.312 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825971 0.708598 -0.000298 2 6 0 -0.825965 -0.708511 -0.000287 3 6 0 -2.065674 -1.386126 -0.000302 4 6 0 -3.275955 -0.699276 -0.000342 5 6 0 -3.275877 0.699499 -0.000344 6 6 0 -2.065509 1.386313 -0.000312 7 6 0 0.355364 1.563345 -0.000284 8 6 0 0.354888 -1.563806 -0.000233 9 1 0 -2.069534 -2.476464 -0.000293 10 1 0 -4.216443 -1.247352 -0.000371 11 1 0 -4.216349 1.247629 -0.000376 12 1 0 -2.069387 2.476619 -0.000316 13 1 0 0.591549 2.090936 -0.911128 14 1 0 0.591432 -2.091735 -0.910844 15 16 0 2.176259 -0.000094 0.000420 16 8 0 2.820458 0.000167 1.267965 17 8 0 2.821361 0.000128 -1.266667 18 1 0 0.591053 -2.092111 0.910260 19 1 0 0.591173 2.091400 0.910389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417109 0.000000 3 C 2.434077 1.412813 0.000000 4 C 2.825691 2.450007 1.391597 0.000000 5 C 2.449923 2.825697 2.411311 1.398775 0.000000 6 C 1.412711 2.434082 2.772439 2.411402 1.391655 7 C 1.458131 2.560638 3.815862 4.278543 3.732578 8 C 2.560908 1.458062 2.427074 3.732350 4.278435 9 H 3.419221 2.161509 1.090345 2.147987 3.397353 10 H 3.914210 3.433029 2.155241 1.088533 2.162150 11 H 3.432960 3.914229 3.400304 2.162124 1.088547 12 H 2.161477 3.419233 3.862747 3.397369 2.147970 13 H 2.179411 3.267397 4.469944 4.855142 4.209823 14 H 3.268025 2.179779 2.896063 4.210064 4.855520 15 S 3.084741 3.084672 4.462632 5.496862 5.496837 16 O 3.925151 3.925186 5.234940 6.266105 6.266017 17 O 3.925385 3.925414 5.235312 6.266579 6.266499 18 H 3.268187 2.179767 2.895814 4.209862 4.855454 19 H 2.179401 3.267585 4.470054 4.855099 4.209620 6 7 8 9 10 6 C 0.000000 7 C 2.427337 0.000000 8 C 3.815956 3.127151 0.000000 9 H 3.862779 4.711707 2.590515 0.000000 10 H 3.400398 5.366697 4.582271 2.473850 0.000000 11 H 2.155306 4.582601 5.366598 4.298568 2.494981 12 H 1.090313 2.591040 4.711915 4.953083 4.298582 13 H 2.895865 1.078783 3.773974 5.363966 5.923718 14 H 4.470483 3.774183 1.078830 2.838637 4.965643 15 S 4.462591 2.400000 2.400539 4.915198 6.513240 16 O 5.234749 3.182557 3.183296 5.626207 7.258303 17 O 5.235137 3.182533 3.183274 5.626550 7.258815 18 H 4.470559 3.774520 1.078832 2.838231 4.965369 19 H 2.895597 1.078783 3.774334 5.364148 5.923675 11 12 13 14 15 11 H 0.000000 12 H 2.473836 0.000000 13 H 4.965533 2.838822 0.000000 14 H 5.924109 5.364595 4.182671 0.000000 15 S 6.513237 4.915243 2.777523 2.777956 0.000000 16 O 7.258202 5.626005 3.753371 3.753907 1.421852 17 O 7.258727 5.626373 3.077328 3.078162 1.421853 18 H 5.924039 5.364735 4.562383 1.821104 2.777989 19 H 4.965250 2.838372 1.821517 4.562402 2.777569 16 17 18 19 16 O 0.000000 17 O 2.534632 0.000000 18 H 3.078283 3.753765 0.000000 19 H 3.077471 3.753229 4.183511 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 0.825971 -0.708598 -0.000298 2 6 0 0.825965 0.708511 -0.000287 3 6 0 2.065674 1.386126 -0.000302 4 6 0 3.275955 0.699276 -0.000342 5 6 0 3.275877 -0.699499 -0.000344 6 6 0 2.065509 -1.386313 -0.000312 7 6 0 -0.355364 -1.563345 -0.000284 8 6 0 -0.354888 1.563806 -0.000233 9 1 0 2.069534 2.476464 -0.000293 10 1 0 4.216443 1.247352 -0.000371 11 1 0 4.216349 -1.247629 -0.000376 12 1 0 2.069387 -2.476619 -0.000316 13 1 0 -0.591549 -2.090936 -0.911128 14 1 0 -0.591432 2.091735 -0.910844 15 16 0 -2.176259 0.000094 0.000420 16 8 0 -2.820458 -0.000167 1.267965 17 8 0 -2.821361 -0.000128 -1.266667 18 1 0 -0.591053 2.092111 0.910260 19 1 0 -0.591173 -2.091400 0.910389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3349855 0.5708301 0.5092828 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.560858879766 -1.339056308187 -0.000563417552 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 1.560847577493 1.338891602260 -0.000542630564 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 3.903558089221 2.619398344229 -0.000570976456 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 6.190657705566 1.321439919039 -0.000646565502 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 6.190510271311 -1.321861752486 -0.000650344954 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 3.903246213814 -2.619752085898 -0.000589873718 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 C7 Shell 7 SP 6 bf 25 - 28 -0.671540763191 -2.954294021012 -0.000536961386 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 C8 Shell 8 SP 6 bf 29 - 32 -0.670641173925 2.955164945155 -0.000440585353 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 H9 Shell 9 S 6 bf 33 - 33 3.910852459857 4.679838556409 -0.000553968921 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 H10 Shell 10 S 6 bf 34 - 34 7.967922470787 2.357153435099 -0.000701367559 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 H11 Shell 11 S 6 bf 35 - 35 7.967744773001 -2.357677361652 -0.000710816190 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 H12 Shell 12 S 6 bf 36 - 36 3.910574543995 -4.680131827039 -0.000597432622 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 -1.117865743321 -3.951296515174 -1.721782671168 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 -1.117644538860 3.952806178786 -1.721245988946 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 -4.112533590122 0.000177560826 0.000793405812 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 O16 Shell 16 SP 6 bf 48 - 51 -5.329893275207 -0.000315641292 2.396106316920 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 O17 Shell 17 SP 6 bf 52 - 55 -5.331599697904 -0.000241941950 -2.393654010728 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 H18 Shell 18 S 6 bf 56 - 56 -1.116928332646 3.953516715803 1.720141830556 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 H19 Shell 19 S 6 bf 57 - 57 -1.117155206306 -3.952173348109 1.720385605228 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 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 329.3926265264 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) = 0.434667915816E-01 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=8.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=2.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=1.07D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.26D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=9.23D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.45D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=6.55D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.37D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.17D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.19598 -1.10816 -1.10329 -0.99725 -0.98878 Alpha occ. eigenvalues -- -0.88760 -0.85243 -0.77991 -0.74362 -0.73120 Alpha occ. eigenvalues -- -0.63007 -0.58321 -0.58203 -0.57842 -0.55800 Alpha occ. eigenvalues -- -0.55405 -0.54570 -0.54023 -0.52429 -0.52269 Alpha occ. eigenvalues -- -0.46980 -0.45965 -0.45839 -0.45339 -0.45029 Alpha occ. eigenvalues -- -0.39033 -0.35842 -0.34791 -0.31814 Alpha virt. eigenvalues -- -0.07730 0.00482 0.00513 0.00567 0.05337 Alpha virt. eigenvalues -- 0.08912 0.09642 0.13629 0.15034 0.16258 Alpha virt. eigenvalues -- 0.17584 0.17775 0.17818 0.18439 0.20218 Alpha virt. eigenvalues -- 0.20487 0.20641 0.21087 0.21819 0.21909 Alpha virt. eigenvalues -- 0.22105 0.22260 0.22827 0.26172 0.26572 Alpha virt. eigenvalues -- 0.26807 0.28458 0.30961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19598 -1.10816 -1.10329 -0.99725 -0.98878 1 1 C 1S 0.01575 -0.00005 0.38984 -0.33433 0.29453 2 1PX -0.01194 -0.00001 0.09697 0.13842 0.02951 3 1PY 0.00211 -0.00001 0.06125 -0.03322 -0.21479 4 1PZ 0.00000 -0.00356 0.00000 0.00000 0.00000 5 2 C 1S 0.01574 -0.00005 0.38980 -0.33404 -0.29486 6 1PX -0.01194 -0.00001 0.09697 0.13842 -0.02936 7 1PY -0.00211 0.00001 -0.06127 0.03342 -0.21482 8 1PZ 0.00000 -0.00356 0.00000 0.00000 0.00000 9 3 C 1S 0.00124 -0.00004 0.36060 0.07232 -0.38699 10 1PX -0.00302 0.00000 -0.01312 0.20008 0.05935 11 1PY -0.00060 0.00002 -0.13170 -0.03783 -0.00166 12 1PZ 0.00000 -0.00068 0.00000 -0.00001 0.00000 13 4 C 1S -0.00101 -0.00004 0.34308 0.38420 -0.15538 14 1PX -0.00024 0.00001 -0.11815 0.00036 0.07912 15 1PY 0.00000 0.00001 -0.06475 -0.08733 -0.11349 16 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 17 5 C 1S -0.00101 -0.00004 0.34307 0.38403 0.15573 18 1PX -0.00024 0.00001 -0.11814 0.00046 -0.07912 19 1PY 0.00000 -0.00001 0.06477 0.08745 -0.11340 20 1PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 21 6 C 1S 0.00125 -0.00004 0.36062 0.07191 0.38705 22 1PX -0.00302 0.00000 -0.01314 0.20013 -0.05916 23 1PY 0.00060 -0.00002 0.13171 0.03779 -0.00159 24 1PZ 0.00000 -0.00069 0.00000 0.00000 0.00000 25 7 C 1S 0.03781 -0.00001 0.13215 -0.30779 0.29910 26 1PX -0.02252 -0.00001 0.07348 -0.07221 0.09620 27 1PY 0.01776 0.00000 0.04629 -0.06602 0.00706 28 1PZ 0.00001 -0.01295 0.00000 0.00000 0.00000 29 8 C 1S 0.03775 -0.00001 0.13213 -0.30745 -0.29954 30 1PX -0.02250 -0.00001 0.07346 -0.07206 -0.09627 31 1PY -0.01774 0.00001 -0.04631 0.06604 0.00717 32 1PZ 0.00001 -0.01293 0.00000 0.00001 0.00000 33 9 H 1S 0.00069 -0.00001 0.10740 0.01247 -0.17882 34 10 H 1S -0.00044 -0.00001 0.09785 0.15360 -0.06595 35 11 H 1S -0.00044 -0.00001 0.09785 0.15353 0.06609 36 12 H 1S 0.00069 -0.00001 0.10740 0.01231 0.17880 37 13 H 1S 0.01823 0.00746 0.04718 -0.12169 0.12896 38 14 H 1S 0.01821 0.00745 0.04715 -0.12152 -0.12911 39 15 S 1S 0.62463 0.00000 0.00547 -0.04343 -0.00003 40 1PX -0.21671 -0.00017 0.03271 -0.09229 -0.00003 41 1PY -0.00009 0.00001 0.00000 0.00004 -0.04163 42 1PZ 0.00008 -0.47155 -0.00007 0.00003 0.00000 43 1D 0 0.09071 -0.00006 -0.00407 0.01236 0.00000 44 1D+1 0.00005 0.09778 0.00001 0.00001 0.00000 45 1D-1 0.00000 0.00003 0.00000 0.00000 0.00000 46 1D+2 0.02112 0.00003 0.00011 0.00079 0.00000 47 1D-2 0.00001 0.00000 0.00000 0.00001 -0.00446 48 16 O 1S 0.44754 -0.58784 -0.01742 0.05510 0.00001 49 1PX 0.09808 -0.11276 0.00269 -0.01438 -0.00001 50 1PY 0.00004 -0.00005 0.00000 0.00001 -0.01031 51 1PZ -0.25273 0.15962 0.00694 -0.01294 0.00000 52 17 O 1S 0.44753 0.58784 -0.01729 0.05510 0.00001 53 1PX 0.09826 0.11287 0.00272 -0.01437 -0.00001 54 1PY 0.00003 0.00004 0.00000 0.00001 -0.01031 55 1PZ 0.25266 0.15954 -0.00690 0.01295 0.00000 56 18 H 1S 0.01821 -0.00745 0.04715 -0.12152 -0.12913 57 19 H 1S 0.01823 -0.00746 0.04718 -0.12169 0.12897 6 7 8 9 10 O O O O O Eigenvalues -- -0.88760 -0.85243 -0.77991 -0.74362 -0.73120 1 1 C 1S -0.10106 -0.15081 -0.21327 -0.02091 -0.21767 2 1PX 0.15535 -0.22582 0.10167 0.06869 -0.13245 3 1PY 0.07817 -0.11177 -0.31378 0.04624 0.13117 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.10108 -0.15083 -0.21353 -0.02061 0.21751 6 1PX -0.15521 -0.22582 0.10165 0.06879 0.13236 7 1PY 0.07830 0.11179 0.31362 -0.04607 0.13148 8 1PZ 0.00001 0.00001 0.00000 0.00001 0.00000 9 3 C 1S -0.28119 -0.15388 0.31996 0.05694 0.11626 10 1PX -0.17912 0.12414 0.02171 0.01389 -0.29645 11 1PY 0.00682 0.04266 0.19233 -0.01467 -0.00181 12 1PZ 0.00001 0.00000 0.00000 0.00000 0.00001 13 4 C 1S -0.27367 0.25427 -0.11255 -0.04517 -0.25451 14 1PX 0.06742 0.15334 -0.14196 -0.07343 -0.06885 15 1PY -0.19034 -0.10261 0.20686 0.03906 -0.16856 16 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 17 5 C 1S 0.27359 0.25436 -0.11280 -0.04486 0.25454 18 1PX -0.06749 0.15333 -0.14199 -0.07336 0.06885 19 1PY -0.19039 0.10253 -0.20667 -0.03926 -0.16871 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.28132 -0.15378 0.31999 0.05683 -0.11607 22 1PX 0.17906 0.12418 0.02143 0.01426 0.29651 23 1PY 0.00678 -0.04269 -0.19233 0.01466 -0.00208 24 1PZ 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0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.78636 42 1PZ 0.00000 0.70210 43 1D 0 0.00000 0.00000 0.19421 44 1D+1 0.00000 0.00000 0.00000 0.11251 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08566 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00846 47 1D-2 0.00000 0.03342 48 16 O 1S 0.00000 0.00000 1.87328 49 1PX 0.00000 0.00000 0.00000 1.71012 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72586 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.40343 52 17 O 1S 0.00000 1.87328 53 1PX 0.00000 0.00000 1.70993 54 1PY 0.00000 0.00000 0.00000 1.72586 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.40363 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83256 57 19 H 1S 0.00000 0.83253 Gross orbital populations: 1 1 1 C 1S 1.08299 2 1PX 0.94874 3 1PY 0.94558 4 1PZ 0.99606 5 2 C 1S 1.08299 6 1PX 0.94875 7 1PY 0.94561 8 1PZ 0.99618 9 3 C 1S 1.10849 10 1PX 0.96890 11 1PY 1.07098 12 1PZ 1.01842 13 4 C 1S 1.10433 14 1PX 1.03938 15 1PY 0.99822 16 1PZ 1.00159 17 5 C 1S 1.10434 18 1PX 1.03936 19 1PY 0.99821 20 1PZ 1.00151 21 6 C 1S 1.10847 22 1PX 0.96892 23 1PY 1.07100 24 1PZ 1.01850 25 7 C 1S 1.14880 26 1PX 1.07193 27 1PY 1.10371 28 1PZ 1.15837 29 8 C 1S 1.14878 30 1PX 1.07182 31 1PY 1.10353 32 1PZ 1.15841 33 9 H 1S 0.84834 34 10 H 1S 0.85223 35 11 H 1S 0.85224 36 12 H 1S 0.84832 37 13 H 1S 0.83252 38 14 H 1S 0.83256 39 15 S 1S 1.57615 40 1PX 0.81155 41 1PY 0.78636 42 1PZ 0.70210 43 1D 0 0.19421 44 1D+1 0.11251 45 1D-1 0.08566 46 1D+2 0.00846 47 1D-2 0.03342 48 16 O 1S 1.87328 49 1PX 1.71012 50 1PY 1.72586 51 1PZ 1.40343 52 17 O 1S 1.87328 53 1PX 1.70993 54 1PY 1.72586 55 1PZ 1.40363 56 18 H 1S 0.83256 57 19 H 1S 0.83253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.973374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.973535 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166888 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.482802 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.482542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852225 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848322 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.832521 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832556 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.310422 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.712699 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.712706 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832563 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832528 Mulliken charges: 1 1 C 0.026626 2 C 0.026465 3 C -0.166793 4 C -0.143521 5 C -0.143425 6 C -0.166888 7 C -0.482802 8 C -0.482542 9 H 0.151659 10 H 0.147775 11 H 0.147763 12 H 0.151678 13 H 0.167479 14 H 0.167444 15 S 1.689578 16 O -0.712699 17 O -0.712706 18 H 0.167437 19 H 0.167472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026626 2 C 0.026465 3 C -0.015134 4 C 0.004253 5 C 0.004338 6 C -0.015210 7 C -0.147852 8 C -0.147660 15 S 1.689578 16 O -0.712699 17 O -0.712706 APT charges: 1 1 C 0.026626 2 C 0.026465 3 C -0.166793 4 C -0.143521 5 C -0.143425 6 C -0.166888 7 C -0.482802 8 C -0.482542 9 H 0.151659 10 H 0.147775 11 H 0.147763 12 H 0.151678 13 H 0.167479 14 H 0.167444 15 S 1.689578 16 O -0.712699 17 O -0.712706 18 H 0.167437 19 H 0.167472 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026626 2 C 0.026465 3 C -0.015134 4 C 0.004253 5 C 0.004338 6 C -0.015210 7 C -0.147852 8 C -0.147660 15 S 1.689578 16 O -0.712699 17 O -0.712706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0432 Y= 0.0029 Z= -0.0009 Tot= 3.0432 N-N= 3.293926265264D+02 E-N=-5.871425823656D+02 KE=-3.412925337127D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195977 -0.902053 2 O -1.108164 -0.858050 3 O -1.103285 -1.109312 4 O -0.997250 -1.004619 5 O -0.988783 -1.003758 6 O -0.887600 -0.902309 7 O -0.852433 -0.855347 8 O -0.779910 -0.775922 9 O -0.743624 -0.605213 10 O -0.731201 -0.731686 11 O -0.630071 -0.624116 12 O -0.583213 -0.577960 13 O -0.582033 -0.491467 14 O -0.578419 -0.553751 15 O -0.557998 -0.411758 16 O -0.554050 -0.395177 17 O -0.545696 -0.565469 18 O -0.540234 -0.393216 19 O -0.524293 -0.500254 20 O -0.522689 -0.511358 21 O -0.469802 -0.467157 22 O -0.459655 -0.443608 23 O -0.458392 -0.264788 24 O -0.453385 -0.264267 25 O -0.450295 -0.441629 26 O -0.390330 -0.299568 27 O -0.358416 -0.393627 28 O -0.347911 -0.392027 29 O -0.318135 -0.325160 30 V -0.077296 -0.268314 31 V 0.004820 -0.286527 32 V 0.005126 -0.283725 33 V 0.005665 -0.140444 34 V 0.053375 -0.082748 35 V 0.089122 -0.242182 36 V 0.096419 -0.045738 37 V 0.136288 -0.200125 38 V 0.150340 -0.197916 39 V 0.162585 -0.237862 40 V 0.175843 -0.172211 41 V 0.177753 -0.210011 42 V 0.178178 -0.183167 43 V 0.184387 -0.198711 44 V 0.202176 -0.245416 45 V 0.204865 -0.247346 46 V 0.206410 -0.244131 47 V 0.210875 -0.247640 48 V 0.218192 -0.268578 49 V 0.219095 -0.251495 50 V 0.221053 -0.230735 51 V 0.222599 -0.221439 52 V 0.228269 -0.205523 53 V 0.261717 -0.117983 54 V 0.265718 -0.101035 55 V 0.268075 -0.101880 56 V 0.284581 -0.055206 57 V 0.309614 -0.020517 Total kinetic energy from orbitals=-3.412925337127D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 128.946 0.036 129.251 -0.009 0.001 44.578 Calling FoFJK, ICntrl= 100147 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 0.000196691 -0.000108594 -0.000001857 2 6 0.000059995 0.000017339 -0.000001296 3 6 -0.000056727 0.000019976 0.000002841 4 6 0.000031288 -0.000039109 0.000000273 5 6 0.000046529 0.000068386 -0.000000170 6 6 -0.000152456 -0.000035121 0.000002231 7 6 0.052170270 -0.045097910 0.000019612 8 6 0.052277191 0.045048113 0.000018176 9 1 0.000001555 0.000017232 -0.000000082 10 1 0.000011669 0.000025943 -0.000000218 11 1 0.000020832 -0.000024288 -0.000000036 12 1 0.000010604 -0.000002873 0.000000099 13 1 0.000049484 0.000069277 0.000016141 14 1 0.000007191 -0.000019730 0.000009251 15 16 -0.104829698 0.000034494 -0.000037177 16 8 0.000052765 -0.000011208 -0.000000706 17 8 0.000052446 -0.000011188 0.000000565 18 1 0.000003780 -0.000023971 -0.000010533 19 1 0.000046593 0.000073235 -0.000017114 ------------------------------------------------------------------- Cartesian Forces: Max 0.104829698 RMS 0.018967739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065558162 RMS 0.009069192 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03711 -0.00428 -0.00369 0.00417 0.00936 Eigenvalues --- 0.01065 0.01145 0.01240 0.01748 0.02196 Eigenvalues --- 0.02217 0.02645 0.02704 0.02790 0.02949 Eigenvalues --- 0.03350 0.03409 0.03575 0.04215 0.04493 Eigenvalues --- 0.05040 0.05141 0.05175 0.06165 0.08701 Eigenvalues --- 0.10906 0.10971 0.11280 0.11283 0.13156 Eigenvalues --- 0.15042 0.15304 0.16495 0.23050 0.25713 Eigenvalues --- 0.25780 0.26209 0.26506 0.27090 0.27173 Eigenvalues --- 0.27771 0.28122 0.39327 0.40244 0.47327 Eigenvalues --- 0.50040 0.51320 0.52615 0.53468 0.54321 Eigenvalues --- 0.68229 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A22 A28 1 0.64757 0.64666 -0.18461 -0.09632 -0.09628 A24 A30 D22 D19 D12 1 -0.09626 -0.09622 0.07810 0.07809 -0.07800 RFO step: Lambda0=7.266653335D-02 Lambda=-1.46596474D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.03590722 RMS(Int)= 0.00554501 Iteration 2 RMS(Cart)= 0.00778830 RMS(Int)= 0.00084841 Iteration 3 RMS(Cart)= 0.00002171 RMS(Int)= 0.00084829 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67795 -0.00615 0.00000 0.00148 0.00133 2.67928 R2 2.66964 -0.00029 0.00000 0.00243 0.00242 2.67206 R3 2.75547 -0.00319 0.00000 -0.00762 -0.00746 2.74801 R4 2.66983 -0.00035 0.00000 0.00232 0.00228 2.67211 R5 2.75534 -0.00321 0.00000 -0.01782 -0.01810 2.73724 R6 2.62974 0.00033 0.00000 -0.00116 -0.00115 2.62859 R7 2.06045 -0.00002 0.00000 0.00034 0.00034 2.06079 R8 2.64330 0.00074 0.00000 0.00031 0.00036 2.64366 R9 2.05703 -0.00002 0.00000 -0.00002 -0.00002 2.05701 R10 2.62985 0.00028 0.00000 -0.00104 -0.00100 2.62884 R11 2.05706 -0.00003 0.00000 -0.00002 -0.00002 2.05703 R12 2.06039 0.00000 0.00000 0.00038 0.00038 2.06078 R13 2.03860 0.00003 0.00000 -0.00046 -0.00046 2.03815 R14 4.53534 -0.06556 0.00000 -0.01563 -0.01535 4.52000 R15 2.03860 0.00003 0.00000 0.00009 0.00009 2.03870 R16 2.03869 0.00000 0.00000 -0.00818 -0.00818 2.03051 R17 4.53636 -0.06554 0.00000 0.25816 0.25801 4.79437 R18 2.03870 0.00000 0.00000 -0.00763 -0.00763 2.03106 R19 2.68691 0.00002 0.00000 -0.00195 -0.00195 2.68496 R20 2.68691 0.00002 0.00000 -0.00152 -0.00152 2.68539 A1 2.07114 0.00144 0.00000 -0.00291 -0.00295 2.06820 A2 2.19714 -0.00660 0.00000 0.01074 0.01062 2.20777 A3 2.01490 0.00516 0.00000 -0.00783 -0.00769 2.00721 A4 2.07102 0.00145 0.00000 -0.00063 -0.00047 2.07055 A5 2.19765 -0.00667 0.00000 0.00277 0.00218 2.19983 A6 2.01452 0.00521 0.00000 -0.00214 -0.00172 2.01280 A7 2.12518 -0.00130 0.00000 0.00217 0.00207 2.12725 A8 2.07456 0.00065 0.00000 -0.00233 -0.00228 2.07228 A9 2.08345 0.00065 0.00000 0.00015 0.00020 2.08365 A10 2.08693 -0.00015 0.00000 -0.00107 -0.00108 2.08585 A11 2.09776 0.00009 0.00000 0.00058 0.00059 2.09835 A12 2.09850 0.00006 0.00000 0.00049 0.00049 2.09899 A13 2.08699 -0.00016 0.00000 -0.00057 -0.00055 2.08644 A14 2.09844 0.00007 0.00000 0.00030 0.00029 2.09872 A15 2.09776 0.00009 0.00000 0.00027 0.00026 2.09802 A16 2.12511 -0.00129 0.00000 0.00301 0.00297 2.12809 A17 2.07470 0.00063 0.00000 -0.00140 -0.00139 2.07331 A18 2.08338 0.00065 0.00000 -0.00161 -0.00159 2.08179 A19 2.05336 0.00004 0.00000 0.00950 0.00989 2.06325 A20 1.80577 -0.00005 0.00000 0.04572 0.04620 1.85197 A21 2.05335 0.00003 0.00000 0.00378 0.00423 2.05757 A22 1.72413 0.00001 0.00000 -0.05461 -0.05445 1.66968 A23 2.01031 -0.00006 0.00000 0.01524 0.01329 2.02361 A24 1.72418 0.00001 0.00000 -0.04104 -0.04187 1.68231 A25 2.05397 0.00001 0.00000 0.03188 0.02828 2.08225 A26 1.80531 -0.00002 0.00000 -0.01819 -0.01834 1.78698 A27 2.05395 0.00001 0.00000 0.02616 0.02323 2.07718 A28 1.72403 0.00001 0.00000 -0.07477 -0.07418 1.64985 A29 2.00946 -0.00002 0.00000 0.03310 0.02718 2.03664 A30 1.72406 0.00001 0.00000 -0.06114 -0.06026 1.66380 A31 1.41890 0.01333 0.00000 -0.04106 -0.04128 1.37762 A32 1.92185 -0.00291 0.00000 0.00097 0.00083 1.92268 A33 1.92183 -0.00291 0.00000 -0.00955 -0.00959 1.91223 A34 1.92210 -0.00291 0.00000 0.00727 0.00696 1.92906 A35 1.92208 -0.00291 0.00000 -0.00327 -0.00360 1.91848 A36 2.20047 0.00226 0.00000 0.02110 0.02107 2.22154 D1 0.00001 0.00000 0.00000 -0.00001 -0.00023 -0.00022 D2 -3.14156 0.00000 0.00000 0.00530 0.00482 -3.13673 D3 3.14159 0.00000 0.00000 -0.00532 -0.00560 3.13599 D4 0.00002 0.00000 0.00000 -0.00001 -0.00054 -0.00052 D5 -0.00002 0.00000 0.00000 -0.00299 -0.00280 -0.00283 D6 3.14159 0.00000 0.00000 -0.00086 -0.00079 3.14079 D7 3.14158 0.00000 0.00000 0.00178 0.00196 -3.13965 D8 0.00000 0.00000 0.00000 0.00390 0.00397 0.00397 D9 1.87804 0.00000 0.00000 -0.05710 -0.05725 1.82079 D10 -0.00028 0.00000 0.00000 -0.02395 -0.02475 -0.02504 D11 -1.87866 0.00000 0.00000 -0.00474 -0.00504 -1.88370 D12 -1.26356 0.00000 0.00000 -0.06226 -0.06245 -1.32601 D13 3.14130 0.00000 0.00000 -0.02911 -0.02996 3.11134 D14 1.26292 0.00000 0.00000 -0.00990 -0.01025 1.25268 D15 0.00001 0.00000 0.00000 0.00300 0.00312 0.00313 D16 -3.14159 0.00000 0.00000 0.00087 0.00087 -3.14072 D17 3.14158 0.00000 0.00000 -0.00176 -0.00141 3.14018 D18 -0.00002 0.00000 0.00000 -0.00389 -0.00365 -0.00367 D19 -1.87793 0.00000 0.00000 0.11204 0.11330 -1.76463 D20 0.00025 0.00000 0.00000 0.02393 0.02361 0.02386 D21 1.87847 0.00001 0.00000 -0.05014 -0.05118 1.82728 D22 1.26369 0.00000 0.00000 0.11720 0.11821 1.38190 D23 -3.14132 0.00000 0.00000 0.02909 0.02852 -3.11280 D24 -1.26310 0.00001 0.00000 -0.04498 -0.04627 -1.30938 D25 -0.00002 0.00000 0.00000 -0.00302 -0.00298 -0.00300 D26 3.14157 0.00000 0.00000 -0.00314 -0.00318 3.13839 D27 3.14158 0.00000 0.00000 -0.00088 -0.00072 3.14086 D28 -0.00001 0.00000 0.00000 -0.00100 -0.00092 -0.00093 D29 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00008 D30 3.14159 0.00000 0.00000 -0.00012 -0.00017 3.14142 D31 -3.14159 0.00000 0.00000 0.00011 0.00011 -3.14147 D32 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 D33 0.00002 0.00000 0.00000 0.00302 0.00299 0.00301 D34 3.14159 0.00000 0.00000 0.00089 0.00097 -3.14062 D35 -3.14157 0.00000 0.00000 0.00314 0.00307 -3.13850 D36 0.00000 0.00000 0.00000 0.00100 0.00105 0.00106 D37 0.00029 0.00000 0.00000 0.02556 0.02531 0.02560 D38 -1.89063 -0.00148 0.00000 0.03160 0.03150 -1.85913 D39 1.89119 0.00148 0.00000 0.00870 0.00878 1.89997 D40 -2.11715 -0.00002 0.00000 0.02082 0.02137 -2.09578 D41 2.27511 -0.00150 0.00000 0.02686 0.02756 2.30268 D42 -0.22626 0.00145 0.00000 0.00396 0.00485 -0.22141 D43 2.11774 0.00003 0.00000 0.02921 0.02819 2.14592 D44 0.22682 -0.00145 0.00000 0.03526 0.03438 0.26120 D45 -2.27456 0.00150 0.00000 0.01235 0.01166 -2.26289 D46 -0.00028 0.00000 0.00000 -0.02555 -0.02521 -0.02549 D47 1.89036 0.00149 0.00000 -0.03858 -0.03851 1.85185 D48 -1.89090 -0.00149 0.00000 -0.00173 -0.00172 -1.89262 D49 2.11764 0.00000 0.00000 -0.02504 -0.02539 2.09225 D50 -2.27490 0.00150 0.00000 -0.03807 -0.03869 -2.31359 D51 0.22702 -0.00148 0.00000 -0.00122 -0.00190 0.22512 D52 -2.11819 -0.00001 0.00000 -0.02498 -0.02403 -2.14222 D53 -0.22755 0.00148 0.00000 -0.03801 -0.03733 -0.26488 D54 2.27437 -0.00150 0.00000 -0.00116 -0.00054 2.27384 Item Value Threshold Converged? Maximum Force 0.065558 0.000450 NO RMS Force 0.009069 0.000300 NO Maximum Displacement 0.138329 0.001800 NO RMS Displacement 0.040724 0.001200 NO Predicted change in Energy= 1.604522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829252 0.682889 -0.012549 2 6 0 -0.849313 -0.734781 -0.012727 3 6 0 -2.099778 -1.394762 0.002050 4 6 0 -3.300769 -0.693086 0.012940 5 6 0 -3.281621 0.705748 0.012934 6 6 0 -2.062149 1.375075 0.002140 7 6 0 0.351863 1.531158 -0.019890 8 6 0 0.309718 -1.603508 -0.020908 9 1 0 -2.117093 -2.485149 0.002769 10 1 0 -4.248330 -1.228753 0.021213 11 1 0 -4.214325 1.266909 0.021235 12 1 0 -2.052287 2.465546 0.003105 13 1 0 0.623015 2.019790 -0.942369 14 1 0 0.615958 -2.063143 -0.942595 15 16 0 2.231317 0.052410 0.025341 16 8 0 2.840150 0.073367 1.308936 17 8 0 2.883342 0.072854 -1.237125 18 1 0 0.590107 -2.107151 0.886233 19 1 0 0.596321 2.063747 0.885905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417812 0.000000 3 C 2.435381 1.414020 0.000000 4 C 2.828843 2.451945 1.390988 0.000000 5 C 2.452608 2.826996 2.410190 1.398965 0.000000 6 C 1.413992 2.433657 2.770093 2.410723 1.391124 7 C 1.454182 2.564636 3.817333 4.276688 3.726203 8 C 2.554395 1.448485 2.418630 3.723659 4.269839 9 H 3.419830 2.161318 1.090525 2.147716 3.396771 10 H 3.917348 3.434891 2.155042 1.088522 2.162612 11 H 3.435249 3.915510 3.399437 2.162460 1.088534 12 H 2.161927 3.418990 3.860600 3.396434 2.146683 13 H 2.181960 3.258780 4.468186 4.865017 4.229124 14 H 3.239492 2.185456 2.952000 4.258034 4.875542 15 S 3.125063 3.179843 4.566533 5.582105 5.551530 16 O 3.947448 4.001504 5.316600 6.322812 6.289325 17 O 3.956651 4.010504 5.340499 6.355514 6.322181 18 H 3.256795 2.182534 2.919718 4.230973 4.864702 19 H 2.178588 3.275540 4.473414 4.852784 4.200556 6 7 8 9 10 6 C 0.000000 7 C 2.419153 0.000000 8 C 3.807656 3.134949 0.000000 9 H 3.860615 4.714550 2.582105 0.000000 10 H 3.399952 5.364753 4.573623 2.474074 0.000000 11 H 2.154977 4.574012 5.357988 4.298449 2.495894 12 H 1.090516 2.579447 4.704981 4.951119 4.297764 13 H 2.918537 1.078541 3.751737 5.356861 5.933930 14 H 4.459386 3.720232 1.074501 2.922563 5.028562 15 S 4.492642 2.391879 2.537074 5.034718 6.605091 16 O 5.237814 3.175296 3.314133 5.729428 7.321223 17 O 5.262076 3.164917 3.303470 5.751963 7.357877 18 H 4.465645 3.757008 1.074792 2.872685 4.993027 19 H 2.884922 1.078831 3.788564 5.369824 5.921055 11 12 13 14 15 11 H 0.000000 12 H 2.472138 0.000000 13 H 4.989510 2.872257 0.000000 14 H 5.945573 5.340683 4.082939 0.000000 15 S 6.559064 4.916603 2.719132 2.832286 0.000000 16 O 7.269686 5.600326 3.711148 3.818520 1.420821 17 O 7.306580 5.623485 2.997753 3.128939 1.421047 18 H 5.934228 5.354598 4.514035 1.829540 2.845770 19 H 4.952263 2.820621 1.828997 4.513870 2.731165 16 17 18 19 16 O 0.000000 17 O 2.546427 0.000000 18 H 3.161651 3.810512 0.000000 19 H 3.029082 3.701538 4.170903 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 0.825384 -0.684564 -0.018635 2 6 0 0.870660 0.732525 -0.017312 3 6 0 2.132615 1.370140 0.001929 4 6 0 3.320897 0.647199 0.015751 5 6 0 3.276869 -0.751073 0.014265 6 6 0 2.045723 -1.398588 -0.000909 7 6 0 -0.370605 -1.511678 -0.030423 8 6 0 -0.272706 1.621742 -0.028128 9 1 0 2.169321 2.460045 0.003809 10 1 0 4.277806 1.165914 0.027444 11 1 0 4.199414 -1.328747 0.024827 12 1 0 2.016463 -2.488711 -0.001082 13 1 0 -0.647589 -1.994521 -0.954216 14 1 0 -0.567906 2.087638 -0.950273 15 16 0 -2.223587 0.000229 0.010607 16 8 0 -2.836612 -0.011129 1.292327 17 8 0 -2.872017 -0.007398 -1.253852 18 1 0 -0.546858 2.129421 0.878669 19 1 0 -0.627261 -2.040705 0.874085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3313305 0.5580057 0.4994274 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 328.3708356701 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000518 -0.000728 0.005228 Ang= -0.61 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) = 0.593510677799E-01 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 1.0017 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 -0.000639632 0.001247564 -0.000209573 2 6 -0.001343295 -0.000632107 -0.000185165 3 6 -0.000146030 0.000025534 0.000384948 4 6 0.000084000 0.000043934 0.000003467 5 6 0.000118875 -0.000030722 0.000008606 6 6 -0.000220084 -0.000050350 0.000366683 7 6 0.051254102 -0.039596245 0.001189365 8 6 0.047869601 0.039971171 0.001093441 9 1 0.000007628 0.000037658 -0.000008135 10 1 0.000007817 0.000027876 -0.000027864 11 1 0.000006537 -0.000023357 -0.000029731 12 1 0.000033189 -0.000022900 -0.000015261 13 1 -0.001076797 0.000831869 -0.000093699 14 1 -0.000537692 -0.000655974 -0.000482575 15 16 -0.094440552 -0.001679346 -0.002096359 16 8 0.000566792 0.000238231 -0.000117235 17 8 0.000691027 0.000218891 0.000219654 18 1 -0.000933660 -0.001322723 0.000214311 19 1 -0.001301826 0.001370999 -0.000214880 ------------------------------------------------------------------- Cartesian Forces: Max 0.094440552 RMS 0.017283793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058042133 RMS 0.007906429 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04147 -0.00448 -0.00376 0.00417 0.00934 Eigenvalues --- 0.01065 0.01145 0.01240 0.01748 0.02196 Eigenvalues --- 0.02216 0.02645 0.02703 0.02790 0.02949 Eigenvalues --- 0.03371 0.03408 0.03572 0.04206 0.04490 Eigenvalues --- 0.05035 0.05136 0.05169 0.06171 0.08696 Eigenvalues --- 0.10906 0.10933 0.11279 0.11281 0.13145 Eigenvalues --- 0.15042 0.15304 0.16495 0.23044 0.25713 Eigenvalues --- 0.25780 0.26209 0.26505 0.27084 0.27167 Eigenvalues --- 0.27770 0.28122 0.39326 0.40215 0.47315 Eigenvalues --- 0.50040 0.51319 0.52607 0.53467 0.54321 Eigenvalues --- 0.68227 Eigenvectors required to have negative eigenvalues: R17 R14 A31 A28 A22 1 -0.67724 -0.61831 0.18072 0.10199 0.09765 D22 D19 A24 A30 D12 1 -0.09639 -0.09492 0.09417 0.09397 0.08058 RFO step: Lambda0=6.076006974D-02 Lambda=-1.29508046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04174430 RMS(Int)= 0.00599028 Iteration 2 RMS(Cart)= 0.00844085 RMS(Int)= 0.00076992 Iteration 3 RMS(Cart)= 0.00002609 RMS(Int)= 0.00076975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67928 -0.00408 0.00000 0.00306 0.00293 2.68221 R2 2.67206 -0.00027 0.00000 0.00219 0.00218 2.67424 R3 2.74801 -0.00205 0.00000 -0.00727 -0.00709 2.74092 R4 2.67211 -0.00030 0.00000 0.00156 0.00152 2.67363 R5 2.73724 -0.00138 0.00000 -0.01621 -0.01648 2.72075 R6 2.62859 0.00023 0.00000 -0.00097 -0.00096 2.62763 R7 2.06079 -0.00004 0.00000 0.00026 0.00026 2.06106 R8 2.64366 0.00057 0.00000 0.00009 0.00015 2.64381 R9 2.05701 -0.00002 0.00000 -0.00004 -0.00004 2.05697 R10 2.62884 0.00020 0.00000 -0.00088 -0.00084 2.62801 R11 2.05703 -0.00002 0.00000 0.00007 0.00007 2.05710 R12 2.06078 -0.00002 0.00000 0.00040 0.00040 2.06118 R13 2.03815 0.00019 0.00000 -0.00045 -0.00045 2.03770 R14 4.52000 -0.05804 0.00000 -0.01514 -0.01483 4.50516 R15 2.03870 0.00020 0.00000 0.00070 0.00070 2.03939 R16 2.03051 0.00054 0.00000 -0.00615 -0.00615 2.02436 R17 4.79437 -0.05637 0.00000 0.26313 0.26295 5.05732 R18 2.03106 0.00056 0.00000 -0.00501 -0.00501 2.02605 R19 2.68496 0.00014 0.00000 -0.00197 -0.00197 2.68300 R20 2.68539 0.00013 0.00000 -0.00126 -0.00126 2.68413 A1 2.06820 0.00103 0.00000 -0.00398 -0.00402 2.06417 A2 2.20777 -0.00532 0.00000 0.01028 0.01012 2.21789 A3 2.00721 0.00429 0.00000 -0.00634 -0.00618 2.00103 A4 2.07055 0.00114 0.00000 0.00022 0.00038 2.07092 A5 2.19983 -0.00562 0.00000 -0.00037 -0.00103 2.19881 A6 2.01280 0.00448 0.00000 0.00012 0.00058 2.01337 A7 2.12725 -0.00109 0.00000 0.00181 0.00169 2.12894 A8 2.07228 0.00054 0.00000 -0.00189 -0.00184 2.07045 A9 2.08365 0.00055 0.00000 0.00008 0.00013 2.08378 A10 2.08585 -0.00002 0.00000 -0.00110 -0.00111 2.08474 A11 2.09835 0.00003 0.00000 0.00053 0.00053 2.09888 A12 2.09899 -0.00001 0.00000 0.00057 0.00057 2.09956 A13 2.08644 -0.00001 0.00000 -0.00028 -0.00026 2.08618 A14 2.09872 -0.00001 0.00000 0.00021 0.00020 2.09892 A15 2.09802 0.00002 0.00000 0.00008 0.00006 2.09809 A16 2.12809 -0.00105 0.00000 0.00331 0.00326 2.13135 A17 2.07331 0.00049 0.00000 -0.00170 -0.00168 2.07163 A18 2.08179 0.00056 0.00000 -0.00161 -0.00159 2.08019 A19 2.06325 -0.00033 0.00000 0.00998 0.01051 2.07376 A20 1.85197 -0.00020 0.00000 0.04888 0.04917 1.90114 A21 2.05757 -0.00052 0.00000 -0.00138 -0.00100 2.05658 A22 1.66968 0.00093 0.00000 -0.05458 -0.05416 1.61552 A23 2.02361 -0.00016 0.00000 0.01100 0.00946 2.03307 A24 1.68231 0.00118 0.00000 -0.03216 -0.03297 1.64933 A25 2.08225 -0.00008 0.00000 0.02720 0.02349 2.10575 A26 1.78698 -0.00066 0.00000 -0.01752 -0.01789 1.76908 A27 2.07718 -0.00032 0.00000 0.01634 0.01401 2.09119 A28 1.64985 0.00073 0.00000 -0.07805 -0.07748 1.57237 A29 2.03664 -0.00010 0.00000 0.01832 0.01331 2.04995 A30 1.66380 0.00112 0.00000 -0.04618 -0.04518 1.61862 A31 1.37762 0.01179 0.00000 -0.04293 -0.04318 1.33444 A32 1.92268 -0.00237 0.00000 0.00361 0.00358 1.92627 A33 1.91223 -0.00249 0.00000 -0.01545 -0.01542 1.89681 A34 1.92906 -0.00211 0.00000 0.01602 0.01572 1.94478 A35 1.91848 -0.00227 0.00000 -0.00576 -0.00631 1.91217 A36 2.22154 0.00146 0.00000 0.01836 0.01825 2.23978 D1 -0.00022 0.00000 0.00000 -0.00069 -0.00100 -0.00122 D2 -3.13673 0.00007 0.00000 0.00915 0.00849 -3.12824 D3 3.13599 -0.00006 0.00000 -0.01076 -0.01119 3.12480 D4 -0.00052 0.00001 0.00000 -0.00092 -0.00170 -0.00222 D5 -0.00283 -0.00005 0.00000 -0.00521 -0.00497 -0.00779 D6 3.14079 -0.00002 0.00000 -0.00124 -0.00114 3.13965 D7 -3.13965 0.00004 0.00000 0.00367 0.00393 -3.13572 D8 0.00397 0.00007 0.00000 0.00764 0.00775 0.01173 D9 1.82079 0.00083 0.00000 -0.06665 -0.06678 1.75402 D10 -0.02504 -0.00003 0.00000 -0.03573 -0.03679 -0.06182 D11 -1.88370 -0.00111 0.00000 -0.02700 -0.02734 -1.91105 D12 -1.32601 0.00076 0.00000 -0.07641 -0.07665 -1.40266 D13 3.11134 -0.00010 0.00000 -0.04549 -0.04666 3.06468 D14 1.25268 -0.00118 0.00000 -0.03676 -0.03722 1.21546 D15 0.00313 0.00005 0.00000 0.00618 0.00634 0.00947 D16 -3.14072 0.00002 0.00000 0.00173 0.00173 -3.13899 D17 3.14018 -0.00005 0.00000 -0.00263 -0.00217 3.13801 D18 -0.00367 -0.00007 0.00000 -0.00708 -0.00677 -0.01044 D19 -1.76463 -0.00044 0.00000 0.12747 0.12839 -1.63624 D20 0.02386 -0.00001 0.00000 0.03248 0.03192 0.05578 D21 1.82728 0.00081 0.00000 -0.02790 -0.02851 1.79878 D22 1.38190 -0.00036 0.00000 0.13702 0.13760 1.51950 D23 -3.11280 0.00007 0.00000 0.04204 0.04114 -3.07166 D24 -1.30938 0.00089 0.00000 -0.01834 -0.01929 -1.32866 D25 -0.00300 -0.00005 0.00000 -0.00577 -0.00571 -0.00872 D26 3.13839 -0.00004 0.00000 -0.00627 -0.00633 3.13206 D27 3.14086 -0.00002 0.00000 -0.00129 -0.00107 3.13979 D28 -0.00093 -0.00001 0.00000 -0.00179 -0.00169 -0.00262 D29 -0.00008 0.00000 0.00000 -0.00021 -0.00032 -0.00040 D30 3.14142 0.00000 0.00000 -0.00052 -0.00058 3.14084 D31 -3.14147 0.00000 0.00000 0.00030 0.00029 -3.14118 D32 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00007 D33 0.00301 0.00005 0.00000 0.00573 0.00570 0.00871 D34 -3.14062 0.00001 0.00000 0.00174 0.00186 -3.13876 D35 -3.13850 0.00004 0.00000 0.00605 0.00596 -3.13253 D36 0.00106 0.00001 0.00000 0.00205 0.00212 0.00318 D37 0.02560 0.00025 0.00000 0.03531 0.03503 0.06063 D38 -1.85913 -0.00151 0.00000 0.03235 0.03227 -1.82685 D39 1.89997 0.00173 0.00000 0.01727 0.01741 1.91738 D40 -2.09578 0.00029 0.00000 0.03198 0.03239 -2.06340 D41 2.30268 -0.00146 0.00000 0.02901 0.02963 2.33231 D42 -0.22141 0.00177 0.00000 0.01394 0.01477 -0.20664 D43 2.14592 0.00010 0.00000 0.03578 0.03481 2.18074 D44 0.26120 -0.00166 0.00000 0.03281 0.03206 0.29326 D45 -2.26289 0.00158 0.00000 0.01773 0.01720 -2.24570 D46 -0.02549 -0.00024 0.00000 -0.03492 -0.03444 -0.05993 D47 1.85185 0.00131 0.00000 -0.04665 -0.04672 1.80513 D48 -1.89262 -0.00156 0.00000 -0.00526 -0.00531 -1.89793 D49 2.09225 -0.00025 0.00000 -0.03421 -0.03418 2.05807 D50 -2.31359 0.00130 0.00000 -0.04593 -0.04646 -2.36005 D51 0.22512 -0.00157 0.00000 -0.00454 -0.00505 0.22007 D52 -2.14222 -0.00009 0.00000 -0.03339 -0.03226 -2.17448 D53 -0.26488 0.00145 0.00000 -0.04512 -0.04454 -0.30942 D54 2.27384 -0.00141 0.00000 -0.00373 -0.00313 2.27070 Item Value Threshold Converged? Maximum Force 0.058042 0.000450 NO RMS Force 0.007906 0.000300 NO Maximum Displacement 0.156807 0.001800 NO RMS Displacement 0.046657 0.001200 NO Predicted change in Energy= 1.396685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831356 0.655514 -0.032117 2 6 0 -0.873787 -0.763215 -0.032872 3 6 0 -2.134456 -1.404295 0.005349 4 6 0 -3.325086 -0.686579 0.032208 5 6 0 -3.285321 0.711899 0.032002 6 6 0 -2.056581 1.362656 0.005449 7 6 0 0.351362 1.494964 -0.048183 8 6 0 0.265297 -1.643563 -0.052552 9 1 0 -2.166464 -2.494487 0.007247 10 1 0 -4.279943 -1.208764 0.052447 11 1 0 -4.209390 1.286943 0.052149 12 1 0 -2.032043 2.453105 0.008129 13 1 0 0.662334 1.937053 -0.981239 14 1 0 0.645359 -2.024241 -0.978946 15 16 0 2.286443 0.106848 0.062231 16 8 0 2.856578 0.156346 1.361567 17 8 0 2.949711 0.150332 -1.193025 18 1 0 0.573454 -2.136807 0.848133 19 1 0 0.590763 2.045452 0.848658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419363 0.000000 3 C 2.437680 1.414825 0.000000 4 C 2.832674 2.453360 1.390482 0.000000 5 C 2.455451 2.827661 2.409041 1.399044 0.000000 6 C 1.415146 2.433063 2.768046 2.410225 1.390681 7 C 1.450433 2.569162 3.819405 4.275730 3.720898 8 C 2.547316 1.439761 2.412346 3.716699 4.261718 9 H 3.421487 2.161002 1.090664 2.147454 3.396081 10 H 3.921153 3.436233 2.154894 1.088503 2.163016 11 H 3.437574 3.916200 3.398574 2.162679 1.088570 12 H 2.162083 3.418765 3.858760 3.395608 2.145478 13 H 2.185013 3.248155 4.467661 4.879553 4.255777 14 H 3.202852 2.189303 3.013394 4.310013 4.894766 15 S 3.167113 3.279193 4.672380 5.667423 5.604602 16 O 3.973963 4.087258 5.402346 6.378926 6.308670 17 O 3.987403 4.098739 5.449928 6.447844 6.379003 18 H 3.247366 2.181154 2.929101 4.238810 4.865321 19 H 2.174883 3.287949 4.476465 4.844013 4.179632 6 7 8 9 10 6 C 0.000000 7 C 2.412171 0.000000 8 C 3.798925 3.139710 0.000000 9 H 3.858708 4.717864 2.577035 0.000000 10 H 3.399669 5.363698 4.567196 2.474252 0.000000 11 H 2.154646 4.566595 5.349921 4.298230 2.496704 12 H 1.090728 2.569401 4.697248 4.949418 4.297011 13 H 2.948895 1.078304 3.720337 5.349556 5.949014 14 H 4.443038 3.652062 1.071246 3.016631 5.097782 15 S 4.521298 2.384030 2.676218 5.157359 6.696891 16 O 5.237688 3.171026 3.457477 5.838840 7.382903 17 O 5.288575 3.141674 3.424152 5.883109 7.460981 18 H 4.457964 3.747328 1.072140 2.888282 5.004982 19 H 2.861056 1.079200 3.811422 5.377855 5.911654 11 12 13 14 15 11 H 0.000000 12 H 2.470366 0.000000 13 H 5.022372 2.916303 0.000000 14 H 5.966212 5.309372 3.961331 0.000000 15 S 6.602164 4.914995 2.660115 2.884223 0.000000 16 O 7.274663 5.568260 3.670745 3.888760 1.419781 17 O 7.354935 5.618132 2.910210 3.175631 1.420382 18 H 5.935592 5.344297 4.466636 1.831955 2.930181 19 H 4.924553 2.784202 1.834502 4.461560 2.692951 16 17 18 19 16 O 0.000000 17 O 2.556297 0.000000 18 H 3.276404 3.878650 0.000000 19 H 2.994280 3.650286 4.182295 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 0.824998 -0.658717 -0.048127 2 6 0 0.919200 0.757499 -0.041039 3 6 0 2.202113 1.351878 0.009723 4 6 0 3.365516 0.591003 0.041399 5 6 0 3.274725 -0.805069 0.033477 6 6 0 2.023278 -1.410344 -0.005437 7 6 0 -0.387425 -1.454292 -0.077223 8 6 0 -0.186807 1.678976 -0.064299 9 1 0 2.273886 2.440149 0.017643 10 1 0 4.338623 1.077834 0.071332 11 1 0 4.177008 -1.413594 0.057268 12 1 0 1.958927 -2.499167 -0.008726 13 1 0 -0.707380 -1.880010 -1.014843 14 1 0 -0.545818 2.077956 -0.991389 15 16 0 -2.271307 0.003041 0.026533 16 8 0 -2.852517 -0.032139 1.321421 17 8 0 -2.926366 -0.009844 -1.233711 18 1 0 -0.483442 2.178604 0.836735 19 1 0 -0.653427 -2.000178 0.814923 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3266936 0.5452302 0.4895692 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 327.3633906084 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002309 -0.000862 0.005463 Ang= -0.69 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) = 0.729813833256E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 1.0021 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 -0.000296889 0.003009941 -0.001016140 2 6 -0.001805298 -0.001497267 -0.000790993 3 6 -0.000892095 0.000084647 0.001516555 4 6 0.000391019 -0.000435036 0.000016130 5 6 0.000469150 0.000396163 0.000041559 6 6 -0.000902743 -0.000071952 0.001432660 7 6 0.046947704 -0.033923730 0.002578695 8 6 0.040692016 0.034046656 0.002153035 9 1 0.000006605 0.000048189 -0.000041391 10 1 -0.000003232 0.000028488 -0.000115800 11 1 -0.000015416 -0.000016775 -0.000125711 12 1 0.000045335 -0.000031410 -0.000066448 13 1 -0.001558233 0.000817762 -0.000406868 14 1 -0.000130867 -0.000341884 -0.001260820 15 16 -0.080296285 -0.002942021 -0.003993457 16 8 0.000720656 0.000591531 -0.000040293 17 8 0.001037703 0.000493376 0.000307538 18 1 -0.001914374 -0.002995759 0.000444431 19 1 -0.002494756 0.002739081 -0.000632680 ------------------------------------------------------------------- Cartesian Forces: Max 0.080296285 RMS 0.014932940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049164198 RMS 0.006579534 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04821 -0.00492 -0.00338 0.00416 0.00916 Eigenvalues --- 0.01064 0.01144 0.01240 0.01747 0.02194 Eigenvalues --- 0.02212 0.02645 0.02700 0.02788 0.02949 Eigenvalues --- 0.03397 0.03403 0.03563 0.04188 0.04479 Eigenvalues --- 0.05016 0.05072 0.05171 0.06171 0.08688 Eigenvalues --- 0.10840 0.10906 0.11276 0.11277 0.13111 Eigenvalues --- 0.15042 0.15301 0.16491 0.23013 0.25713 Eigenvalues --- 0.25780 0.26208 0.26502 0.27063 0.27160 Eigenvalues --- 0.27769 0.28122 0.39302 0.40148 0.47280 Eigenvalues --- 0.50040 0.51318 0.52589 0.53466 0.54320 Eigenvalues --- 0.68218 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.68759 -0.60138 0.17800 -0.12714 -0.12117 A28 A22 D12 D9 A24 1 0.11484 0.10351 0.09762 0.09223 0.08820 RFO step: Lambda0=4.533966893D-02 Lambda=-1.70998144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.05184982 RMS(Int)= 0.00566631 Iteration 2 RMS(Cart)= 0.00790935 RMS(Int)= 0.00066779 Iteration 3 RMS(Cart)= 0.00002412 RMS(Int)= 0.00066762 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68221 -0.00207 0.00000 0.00492 0.00478 2.68699 R2 2.67424 0.00017 0.00000 0.00428 0.00427 2.67851 R3 2.74092 -0.00187 0.00000 -0.01033 -0.01010 2.73082 R4 2.67363 0.00020 0.00000 0.00298 0.00293 2.67656 R5 2.72075 -0.00023 0.00000 -0.01532 -0.01565 2.70511 R6 2.62763 -0.00018 0.00000 -0.00299 -0.00297 2.62465 R7 2.06106 -0.00005 0.00000 0.00014 0.00014 2.06120 R8 2.64381 0.00079 0.00000 0.00218 0.00225 2.64606 R9 2.05697 -0.00001 0.00000 -0.00003 -0.00003 2.05694 R10 2.62801 -0.00017 0.00000 -0.00292 -0.00287 2.62513 R11 2.05710 0.00000 0.00000 0.00024 0.00024 2.05734 R12 2.06118 -0.00003 0.00000 0.00042 0.00042 2.06159 R13 2.03770 0.00024 0.00000 -0.00061 -0.00061 2.03709 R14 4.50516 -0.04916 0.00000 -0.01170 -0.01133 4.49384 R15 2.03939 0.00032 0.00000 0.00193 0.00193 2.04132 R16 2.02436 0.00117 0.00000 -0.00192 -0.00192 2.02244 R17 5.05732 -0.04580 0.00000 0.25880 0.25857 5.31589 R18 2.02605 0.00120 0.00000 0.00022 0.00022 2.02627 R19 2.68300 0.00027 0.00000 -0.00212 -0.00212 2.68088 R20 2.68413 0.00023 0.00000 -0.00085 -0.00085 2.68328 A1 2.06417 0.00059 0.00000 -0.00557 -0.00562 2.05855 A2 2.21789 -0.00411 0.00000 0.00760 0.00732 2.22521 A3 2.00103 0.00353 0.00000 -0.00226 -0.00210 1.99892 A4 2.07092 0.00077 0.00000 0.00107 0.00124 2.07216 A5 2.19881 -0.00463 0.00000 -0.00587 -0.00677 2.19204 A6 2.01337 0.00386 0.00000 0.00457 0.00516 2.01853 A7 2.12894 -0.00086 0.00000 0.00134 0.00118 2.13012 A8 2.07045 0.00043 0.00000 -0.00228 -0.00222 2.06822 A9 2.08378 0.00044 0.00000 0.00089 0.00095 2.08473 A10 2.08474 0.00012 0.00000 -0.00097 -0.00099 2.08375 A11 2.09888 -0.00004 0.00000 0.00133 0.00134 2.10022 A12 2.09956 -0.00009 0.00000 -0.00036 -0.00036 2.09921 A13 2.08618 0.00017 0.00000 0.00032 0.00033 2.08651 A14 2.09892 -0.00011 0.00000 -0.00094 -0.00095 2.09797 A15 2.09809 -0.00006 0.00000 0.00062 0.00062 2.09870 A16 2.13135 -0.00079 0.00000 0.00364 0.00357 2.13492 A17 2.07163 0.00034 0.00000 -0.00310 -0.00308 2.06855 A18 2.08019 0.00044 0.00000 -0.00059 -0.00057 2.07963 A19 2.07376 -0.00053 0.00000 0.01369 0.01452 2.08828 A20 1.90114 0.00006 0.00000 0.05326 0.05333 1.95447 A21 2.05658 -0.00106 0.00000 -0.01038 -0.01037 2.04621 A22 1.61552 0.00129 0.00000 -0.05863 -0.05803 1.55749 A23 2.03307 -0.00008 0.00000 0.00627 0.00529 2.03836 A24 1.64933 0.00202 0.00000 -0.01526 -0.01593 1.63341 A25 2.10575 0.00006 0.00000 0.02559 0.02183 2.12758 A26 1.76908 -0.00098 0.00000 -0.01353 -0.01411 1.75497 A27 2.09119 -0.00062 0.00000 0.00407 0.00302 2.09421 A28 1.57237 0.00071 0.00000 -0.09295 -0.09243 1.47994 A29 2.04995 0.00005 0.00000 0.00416 0.00104 2.05099 A30 1.61862 0.00215 0.00000 -0.01224 -0.01115 1.60747 A31 1.33444 0.00962 0.00000 -0.04677 -0.04709 1.28736 A32 1.92627 -0.00182 0.00000 0.00993 0.01012 1.93639 A33 1.89681 -0.00212 0.00000 -0.02684 -0.02690 1.86991 A34 1.94478 -0.00118 0.00000 0.03268 0.03246 1.97724 A35 1.91217 -0.00170 0.00000 -0.01461 -0.01576 1.89641 A36 2.23978 0.00084 0.00000 0.01600 0.01576 2.25554 D1 -0.00122 0.00001 0.00000 -0.00097 -0.00135 -0.00257 D2 -3.12824 0.00022 0.00000 0.01856 0.01771 -3.11053 D3 3.12480 -0.00018 0.00000 -0.02105 -0.02167 3.10313 D4 -0.00222 0.00003 0.00000 -0.00153 -0.00261 -0.00483 D5 -0.00779 -0.00016 0.00000 -0.01094 -0.01065 -0.01845 D6 3.13965 -0.00003 0.00000 -0.00214 -0.00205 3.13760 D7 -3.13572 0.00007 0.00000 0.00660 0.00698 -3.12874 D8 0.01173 0.00021 0.00000 0.01540 0.01559 0.02731 D9 1.75402 0.00109 0.00000 -0.08259 -0.08260 1.67142 D10 -0.06182 -0.00029 0.00000 -0.05123 -0.05248 -0.11430 D11 -1.91105 -0.00230 0.00000 -0.06152 -0.06171 -1.97276 D12 -1.40266 0.00088 0.00000 -0.10208 -0.10236 -1.50502 D13 3.06468 -0.00050 0.00000 -0.07073 -0.07224 2.99244 D14 1.21546 -0.00251 0.00000 -0.08101 -0.08147 1.13399 D15 0.00947 0.00015 0.00000 0.01231 0.01253 0.02200 D16 -3.13899 0.00004 0.00000 0.00288 0.00292 -3.13607 D17 3.13801 -0.00011 0.00000 -0.00526 -0.00476 3.13325 D18 -0.01044 -0.00022 0.00000 -0.01469 -0.01437 -0.02481 D19 -1.63624 -0.00014 0.00000 0.15418 0.15486 -1.48139 D20 0.05578 0.00011 0.00000 0.04178 0.04088 0.09666 D21 1.79878 0.00188 0.00000 0.02008 0.01982 1.81859 D22 1.51950 0.00008 0.00000 0.17316 0.17342 1.69292 D23 -3.07166 0.00033 0.00000 0.06076 0.05944 -3.01221 D24 -1.32866 0.00211 0.00000 0.03907 0.03838 -1.29028 D25 -0.00872 -0.00016 0.00000 -0.01180 -0.01176 -0.02047 D26 3.13206 -0.00016 0.00000 -0.01317 -0.01324 3.11882 D27 3.13979 -0.00005 0.00000 -0.00229 -0.00205 3.13774 D28 -0.00262 -0.00005 0.00000 -0.00365 -0.00353 -0.00615 D29 -0.00040 0.00001 0.00000 -0.00023 -0.00036 -0.00076 D30 3.14084 -0.00001 0.00000 -0.00148 -0.00154 3.13930 D31 -3.14118 0.00001 0.00000 0.00114 0.00113 -3.14005 D32 0.00007 -0.00001 0.00000 -0.00012 -0.00005 0.00001 D33 0.00871 0.00015 0.00000 0.01169 0.01169 0.02040 D34 -3.13876 0.00002 0.00000 0.00284 0.00302 -3.13574 D35 -3.13253 0.00017 0.00000 0.01295 0.01286 -3.11967 D36 0.00318 0.00004 0.00000 0.00410 0.00420 0.00738 D37 0.06063 0.00065 0.00000 0.04740 0.04713 0.10775 D38 -1.82685 -0.00132 0.00000 0.02817 0.02813 -1.79872 D39 1.91738 0.00187 0.00000 0.02272 0.02300 1.94038 D40 -2.06340 0.00066 0.00000 0.04365 0.04392 -2.01948 D41 2.33231 -0.00131 0.00000 0.02442 0.02493 2.35723 D42 -0.20664 0.00188 0.00000 0.01897 0.01979 -0.18685 D43 2.18074 0.00042 0.00000 0.04521 0.04451 2.22525 D44 0.29326 -0.00156 0.00000 0.02598 0.02552 0.31877 D45 -2.24570 0.00163 0.00000 0.02053 0.02038 -2.22531 D46 -0.05993 -0.00061 0.00000 -0.04586 -0.04516 -0.10509 D47 1.80513 0.00082 0.00000 -0.05522 -0.05562 1.74951 D48 -1.89793 -0.00151 0.00000 -0.00518 -0.00551 -1.90345 D49 2.05807 -0.00050 0.00000 -0.04321 -0.04223 2.01584 D50 -2.36005 0.00092 0.00000 -0.05256 -0.05270 -2.41275 D51 0.22007 -0.00140 0.00000 -0.00252 -0.00259 0.21749 D52 -2.17448 -0.00036 0.00000 -0.04445 -0.04313 -2.21761 D53 -0.30942 0.00106 0.00000 -0.05381 -0.05359 -0.36301 D54 2.27070 -0.00126 0.00000 -0.00377 -0.00348 2.26722 Item Value Threshold Converged? Maximum Force 0.049164 0.000450 NO RMS Force 0.006580 0.000300 NO Maximum Displacement 0.190545 0.001800 NO RMS Displacement 0.055866 0.001200 NO Predicted change in Energy= 9.666643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832286 0.627663 -0.063131 2 6 0 -0.899188 -0.792653 -0.064943 3 6 0 -2.169581 -1.414410 0.010146 4 6 0 -3.347613 -0.680318 0.059280 5 6 0 -3.286081 0.718564 0.059250 6 6 0 -2.049616 1.349909 0.011075 7 6 0 0.354077 1.452408 -0.088068 8 6 0 0.223893 -1.679628 -0.098080 9 1 0 -2.216301 -2.504142 0.013780 10 1 0 -4.310156 -1.187282 0.095309 11 1 0 -4.201298 1.307067 0.095299 12 1 0 -2.008942 2.440084 0.016921 13 1 0 0.717076 1.836221 -1.027727 14 1 0 0.693017 -1.964065 -1.016997 15 16 0 2.340470 0.160949 0.115489 16 8 0 2.873258 0.253273 1.427057 17 8 0 3.012509 0.227282 -1.133576 18 1 0 0.528011 -2.192815 0.792925 19 1 0 0.565622 2.041052 0.792627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421892 0.000000 3 C 2.442087 1.416375 0.000000 4 C 2.837723 2.454146 1.388908 0.000000 5 C 2.458526 2.827801 2.408020 1.400234 0.000000 6 C 1.417405 2.433071 2.766921 2.410174 1.389160 7 C 1.445089 2.571285 3.820621 4.274663 3.716313 8 C 2.537780 1.431480 2.410555 3.712013 4.253939 9 H 3.424852 2.161059 1.090739 2.146688 3.395928 10 H 3.926157 3.437457 2.154275 1.088485 2.163857 11 H 3.440484 3.916431 3.397287 2.163279 1.088695 12 H 2.162359 3.418895 3.857845 3.395694 2.143947 13 H 2.188968 3.232684 4.469516 4.902678 4.296038 14 H 3.154911 2.194021 3.090568 4.374136 4.918132 15 S 3.211870 3.381908 4.778432 5.750233 5.654394 16 O 4.011469 4.189437 5.497184 6.437518 6.326520 17 O 4.011060 4.181342 5.554936 6.534355 6.429341 18 H 3.246281 2.175613 2.914732 4.224494 4.854040 19 H 2.164287 3.303178 4.475917 4.822558 4.137927 6 7 8 9 10 6 C 0.000000 7 C 2.407919 0.000000 8 C 3.789307 3.134756 0.000000 9 H 3.857654 4.719269 2.578155 0.000000 10 H 3.399187 5.362524 4.564801 2.474873 0.000000 11 H 2.153756 4.561380 5.342290 4.297926 2.496724 12 H 1.090949 2.563276 4.687302 4.948573 4.296454 13 H 2.995028 1.077979 3.669968 5.341178 5.972926 14 H 4.422825 3.556694 1.070229 3.133419 5.183855 15 S 4.549437 2.378036 2.813047 5.279888 6.785938 16 O 5.238540 3.174870 3.616805 5.958548 7.446488 17 O 5.309955 3.108260 3.533402 6.009788 7.558609 18 H 4.450432 3.754205 1.072259 2.869711 4.990554 19 H 2.815665 1.080221 3.841041 5.385581 5.889109 11 12 13 14 15 11 H 0.000000 12 H 2.469068 0.000000 13 H 5.072632 2.981126 0.000000 14 H 5.990978 5.269354 3.800377 0.000000 15 S 6.641440 4.911370 2.597862 2.917586 0.000000 16 O 7.275535 5.532314 3.630538 3.955179 1.418660 17 O 7.396964 5.606701 2.805156 3.193061 1.419929 18 H 5.924713 5.338733 4.425342 1.831767 3.046987 19 H 4.873246 2.718331 1.838092 4.396809 2.672712 16 17 18 19 16 O 0.000000 17 O 2.564548 0.000000 18 H 3.447558 3.967493 0.000000 19 H 2.987280 3.603786 4.234035 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 0.825326 -0.631273 -0.094281 2 6 0 0.971151 0.782960 -0.072924 3 6 0 2.273005 1.331626 0.028360 4 6 0 3.407588 0.532255 0.081207 5 6 0 3.268343 -0.860852 0.058413 6 6 0 1.999455 -1.421387 -0.015673 7 6 0 -0.404620 -1.388030 -0.147523 8 6 0 -0.100288 1.731651 -0.106665 9 1 0 2.380216 2.416873 0.049711 10 1 0 4.396252 0.984093 0.137650 11 1 0 4.148821 -1.500008 0.097062 12 1 0 1.898125 -2.507556 -0.027474 13 1 0 -0.775404 -1.736880 -1.097714 14 1 0 -0.540136 2.055549 -1.026998 15 16 0 -2.318718 0.009129 0.050556 16 8 0 -2.873867 -0.072912 1.353505 17 8 0 -2.976103 -0.000890 -1.207992 18 1 0 -0.387657 2.247633 0.788277 19 1 0 -0.660716 -1.977052 0.721007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3201481 0.5327317 0.4800705 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 326.3939948060 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.005729 -0.000703 0.005522 Ang= -0.92 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) = 0.821438873253E-01 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0024 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 0.002904393 0.005048281 -0.003325707 2 6 0.002061157 -0.003678231 -0.002518243 3 6 -0.004125842 0.000119933 0.004308060 4 6 0.001751150 -0.003156319 0.000021769 5 6 0.001991513 0.002888940 0.000084947 6 6 -0.003790985 0.000160339 0.004106975 7 6 0.036599318 -0.027246199 0.003877780 8 6 0.029755568 0.028054527 0.003060838 9 1 0.000026493 0.000012697 -0.000133878 10 1 -0.000049142 0.000024627 -0.000312562 11 1 -0.000066112 -0.000000481 -0.000347833 12 1 0.000037093 -0.000004840 -0.000174746 13 1 -0.000741792 -0.000763165 -0.000777821 14 1 0.001423610 0.001987907 -0.001236798 15 16 -0.062446800 -0.003874644 -0.004999895 16 8 0.000510575 0.000896431 0.000281286 17 8 0.001235111 0.000565189 0.000177719 18 1 -0.003703784 -0.005512059 -0.000455657 19 1 -0.003371525 0.004477066 -0.001636235 ------------------------------------------------------------------- Cartesian Forces: Max 0.062446800 RMS 0.011825178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038049449 RMS 0.005129037 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05467 -0.00859 -0.00052 0.00416 0.00884 Eigenvalues --- 0.01062 0.01143 0.01240 0.01746 0.02188 Eigenvalues --- 0.02205 0.02645 0.02693 0.02785 0.02948 Eigenvalues --- 0.03392 0.03423 0.03547 0.04169 0.04457 Eigenvalues --- 0.04963 0.05013 0.05154 0.06164 0.08670 Eigenvalues --- 0.10729 0.10906 0.11270 0.11273 0.13037 Eigenvalues --- 0.15040 0.15297 0.16479 0.22908 0.25712 Eigenvalues --- 0.25779 0.26207 0.26495 0.27047 0.27157 Eigenvalues --- 0.27768 0.28122 0.39116 0.40067 0.47231 Eigenvalues --- 0.50040 0.51316 0.52567 0.53454 0.54316 Eigenvalues --- 0.68200 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.66325 -0.60066 0.17172 -0.16613 -0.15374 A28 D12 D9 A22 A24 1 0.13343 0.12874 0.11656 0.11348 0.07801 RFO step: Lambda0=2.685343413D-02 Lambda=-2.61071336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06480465 RMS(Int)= 0.00410249 Iteration 2 RMS(Cart)= 0.00426242 RMS(Int)= 0.00077020 Iteration 3 RMS(Cart)= 0.00002754 RMS(Int)= 0.00076970 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00076970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68699 0.00035 0.00000 0.00357 0.00349 2.69048 R2 2.67851 0.00208 0.00000 0.01885 0.01885 2.69736 R3 2.73082 -0.00356 0.00000 -0.02208 -0.02167 2.70915 R4 2.67656 0.00236 0.00000 0.01855 0.01850 2.69506 R5 2.70511 -0.00218 0.00000 -0.02517 -0.02561 2.67949 R6 2.62465 -0.00183 0.00000 -0.01684 -0.01682 2.60784 R7 2.06120 -0.00001 0.00000 0.00018 0.00018 2.06138 R8 2.64606 0.00267 0.00000 0.01654 0.01660 2.66266 R9 2.05694 0.00002 0.00000 0.00022 0.00022 2.05715 R10 2.62513 -0.00169 0.00000 -0.01625 -0.01621 2.60893 R11 2.05734 0.00004 0.00000 0.00057 0.00057 2.05791 R12 2.06159 0.00000 0.00000 0.00046 0.00046 2.06206 R13 2.03709 0.00016 0.00000 -0.00014 -0.00014 2.03694 R14 4.49384 -0.03805 0.00000 -0.02469 -0.02420 4.46964 R15 2.04132 0.00045 0.00000 0.00471 0.00471 2.04604 R16 2.02244 0.00116 0.00000 0.00222 0.00222 2.02466 R17 5.31589 -0.03443 0.00000 0.22295 0.22257 5.53846 R18 2.02627 0.00121 0.00000 0.00518 0.00518 2.03146 R19 2.68088 0.00051 0.00000 -0.00153 -0.00153 2.67935 R20 2.68328 0.00045 0.00000 0.00055 0.00055 2.68383 A1 2.05855 0.00010 0.00000 -0.00682 -0.00694 2.05161 A2 2.22521 -0.00289 0.00000 0.00402 0.00370 2.22891 A3 1.99892 0.00277 0.00000 0.00185 0.00183 2.00075 A4 2.07216 0.00016 0.00000 -0.00051 -0.00033 2.07184 A5 2.19204 -0.00311 0.00000 -0.00738 -0.00865 2.18339 A6 2.01853 0.00293 0.00000 0.00704 0.00774 2.02627 A7 2.13012 -0.00062 0.00000 0.00142 0.00120 2.13132 A8 2.06822 0.00027 0.00000 -0.00769 -0.00763 2.06059 A9 2.08473 0.00035 0.00000 0.00605 0.00609 2.09082 A10 2.08375 0.00043 0.00000 0.00006 0.00001 2.08376 A11 2.10022 -0.00018 0.00000 0.00596 0.00599 2.10621 A12 2.09921 -0.00025 0.00000 -0.00602 -0.00600 2.09321 A13 2.08651 0.00050 0.00000 0.00159 0.00156 2.08807 A14 2.09797 -0.00028 0.00000 -0.00656 -0.00655 2.09142 A15 2.09870 -0.00022 0.00000 0.00497 0.00498 2.10369 A16 2.13492 -0.00058 0.00000 0.00359 0.00348 2.13840 A17 2.06855 0.00024 0.00000 -0.00838 -0.00839 2.06016 A18 2.07963 0.00034 0.00000 0.00458 0.00458 2.08421 A19 2.08828 -0.00034 0.00000 0.02216 0.02326 2.11155 A20 1.95447 0.00003 0.00000 0.05058 0.05043 2.00490 A21 2.04621 -0.00134 0.00000 -0.01942 -0.02025 2.02597 A22 1.55749 0.00090 0.00000 -0.06690 -0.06619 1.49130 A23 2.03836 -0.00002 0.00000 -0.00150 -0.00164 2.03671 A24 1.63341 0.00267 0.00000 0.01201 0.01152 1.64493 A25 2.12758 0.00032 0.00000 0.02555 0.02073 2.14830 A26 1.75497 -0.00114 0.00000 -0.01407 -0.01444 1.74054 A27 2.09421 -0.00090 0.00000 -0.00699 -0.00712 2.08709 A28 1.47994 -0.00030 0.00000 -0.12201 -0.12146 1.35848 A29 2.05099 0.00027 0.00000 -0.00494 -0.00445 2.04655 A30 1.60747 0.00360 0.00000 0.04850 0.04953 1.65700 A31 1.28736 0.00691 0.00000 -0.04447 -0.04519 1.24216 A32 1.93639 -0.00115 0.00000 0.01964 0.01999 1.95638 A33 1.86991 -0.00179 0.00000 -0.04023 -0.04058 1.82933 A34 1.97724 -0.00013 0.00000 0.05221 0.05228 2.02952 A35 1.89641 -0.00142 0.00000 -0.03198 -0.03367 1.86274 A36 2.25554 0.00040 0.00000 0.01309 0.01287 2.26841 D1 -0.00257 0.00009 0.00000 0.00168 0.00125 -0.00132 D2 -3.11053 0.00058 0.00000 0.03352 0.03254 -3.07799 D3 3.10313 -0.00042 0.00000 -0.03245 -0.03321 3.06992 D4 -0.00483 0.00007 0.00000 -0.00061 -0.00192 -0.00675 D5 -0.01845 -0.00043 0.00000 -0.02089 -0.02059 -0.03904 D6 3.13760 -0.00007 0.00000 -0.00398 -0.00394 3.13366 D7 -3.12874 0.00012 0.00000 0.00879 0.00933 -3.11941 D8 0.02731 0.00048 0.00000 0.02571 0.02598 0.05329 D9 1.67142 0.00003 0.00000 -0.10578 -0.10565 1.56578 D10 -0.11430 -0.00095 0.00000 -0.06664 -0.06791 -0.18222 D11 -1.97276 -0.00357 0.00000 -0.10387 -0.10367 -2.07642 D12 -1.50502 -0.00050 0.00000 -0.13907 -0.13942 -1.64444 D13 2.99244 -0.00149 0.00000 -0.09993 -0.10168 2.89076 D14 1.13399 -0.00410 0.00000 -0.13716 -0.13743 0.99655 D15 0.02200 0.00031 0.00000 0.01855 0.01881 0.04081 D16 -3.13607 0.00004 0.00000 0.00270 0.00282 -3.13325 D17 3.13325 -0.00024 0.00000 -0.01043 -0.00999 3.12326 D18 -0.02481 -0.00051 0.00000 -0.02628 -0.02598 -0.05079 D19 -1.48139 0.00149 0.00000 0.19661 0.19718 -1.28421 D20 0.09666 0.00047 0.00000 0.04711 0.04594 0.14260 D21 1.81859 0.00380 0.00000 0.09415 0.09384 1.91244 D22 1.69292 0.00200 0.00000 0.22770 0.22786 1.92079 D23 -3.01221 0.00099 0.00000 0.07820 0.07662 -2.93560 D24 -1.29028 0.00432 0.00000 0.12524 0.12452 -1.16576 D25 -0.02047 -0.00038 0.00000 -0.01990 -0.01990 -0.04037 D26 3.11882 -0.00040 0.00000 -0.02238 -0.02249 3.09633 D27 3.13774 -0.00010 0.00000 -0.00378 -0.00351 3.13423 D28 -0.00615 -0.00013 0.00000 -0.00626 -0.00610 -0.01226 D29 -0.00076 0.00003 0.00000 0.00059 0.00045 -0.00031 D30 3.13930 -0.00005 0.00000 -0.00283 -0.00284 3.13646 D31 -3.14005 0.00005 0.00000 0.00305 0.00301 -3.13705 D32 0.00001 -0.00002 0.00000 -0.00037 -0.00029 -0.00027 D33 0.02040 0.00038 0.00000 0.02008 0.02013 0.04053 D34 -3.13574 0.00001 0.00000 0.00296 0.00316 -3.13258 D35 -3.11967 0.00046 0.00000 0.02350 0.02346 -3.09621 D36 0.00738 0.00009 0.00000 0.00639 0.00649 0.01387 D37 0.10775 0.00129 0.00000 0.05800 0.05784 0.16560 D38 -1.79872 -0.00086 0.00000 0.01830 0.01828 -1.78044 D39 1.94038 0.00183 0.00000 0.02189 0.02231 1.96268 D40 -2.01948 0.00124 0.00000 0.05289 0.05300 -1.96648 D41 2.35723 -0.00092 0.00000 0.01319 0.01343 2.37067 D42 -0.18685 0.00177 0.00000 0.01678 0.01746 -0.16940 D43 2.22525 0.00116 0.00000 0.05844 0.05838 2.28363 D44 0.31877 -0.00100 0.00000 0.01874 0.01881 0.33759 D45 -2.22531 0.00169 0.00000 0.02233 0.02284 -2.20247 D46 -0.10509 -0.00117 0.00000 -0.05390 -0.05307 -0.15816 D47 1.74951 0.00009 0.00000 -0.05768 -0.05852 1.69099 D48 -1.90345 -0.00148 0.00000 -0.00517 -0.00607 -1.90951 D49 2.01584 -0.00091 0.00000 -0.04786 -0.04498 1.97085 D50 -2.41275 0.00035 0.00000 -0.05164 -0.05044 -2.46318 D51 0.21749 -0.00122 0.00000 0.00087 0.00202 0.21950 D52 -2.21761 -0.00094 0.00000 -0.05615 -0.05531 -2.27293 D53 -0.36301 0.00033 0.00000 -0.05993 -0.06077 -0.42378 D54 2.26722 -0.00125 0.00000 -0.00742 -0.00831 2.25891 Item Value Threshold Converged? Maximum Force 0.038049 0.000450 NO RMS Force 0.005129 0.000300 NO Maximum Displacement 0.228421 0.001800 NO RMS Displacement 0.066850 0.001200 NO Predicted change in Energy=-1.678096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827122 0.601076 -0.106720 2 6 0 -0.917288 -0.819803 -0.109858 3 6 0 -2.202531 -1.424945 0.016239 4 6 0 -3.360599 -0.678365 0.093158 5 6 0 -3.277645 0.728207 0.095914 6 6 0 -2.041908 1.339378 0.022182 7 6 0 0.359816 1.404432 -0.139400 8 6 0 0.188041 -1.706784 -0.154886 9 1 0 -2.258630 -2.514329 0.020576 10 1 0 -4.332761 -1.165262 0.146831 11 1 0 -4.187266 1.324375 0.151527 12 1 0 -1.981313 2.428833 0.033128 13 1 0 0.793801 1.715346 -1.075812 14 1 0 0.770764 -1.870785 -1.038878 15 16 0 2.377049 0.212455 0.183519 16 8 0 2.881154 0.364105 1.500024 17 8 0 3.048878 0.290597 -1.065308 18 1 0 0.438530 -2.287131 0.714642 19 1 0 0.515905 2.057759 0.709761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423741 0.000000 3 C 2.451863 1.426165 0.000000 4 C 2.845246 2.455808 1.380007 0.000000 5 C 2.462171 2.830188 2.407963 1.409020 0.000000 6 C 1.427379 2.438088 2.768993 2.411488 1.380584 7 C 1.433621 2.564974 3.820369 4.270084 3.707260 8 C 2.521725 1.417926 2.413203 3.702974 4.243002 9 H 3.430913 2.165093 1.090835 2.142514 3.399722 10 H 3.933668 3.442483 2.149970 1.088599 2.168199 11 H 3.446798 3.919002 3.393558 2.167430 1.088999 12 H 2.166197 3.421438 3.860160 3.400106 2.139287 13 H 2.192745 3.207472 4.475713 4.935118 4.350179 14 H 3.087436 2.194803 3.186303 4.446519 4.942887 15 S 3.240676 3.464719 4.866376 5.807093 5.678842 16 O 4.048345 4.292030 5.589828 6.482708 6.327314 17 O 4.004830 4.228042 5.629398 6.585007 6.447079 18 H 3.258566 2.161271 2.864670 4.172260 4.825458 19 H 2.142962 3.317556 4.472146 4.784753 4.066391 6 7 8 9 10 6 C 0.000000 7 C 2.408032 0.000000 8 C 3.779303 3.115994 0.000000 9 H 3.859796 4.715775 2.582463 0.000000 10 H 3.396582 5.357754 4.563106 2.477487 0.000000 11 H 2.149306 4.557082 5.331522 4.297956 2.493889 12 H 1.091194 2.561259 4.673840 4.950951 4.296482 13 H 3.064015 1.077904 3.595278 5.330061 6.006197 14 H 4.397968 3.421256 1.071403 3.273197 5.286742 15 S 4.563241 2.365231 2.930828 5.380652 6.849891 16 O 5.231799 3.182317 3.778911 6.073840 7.497377 17 O 5.310243 3.054339 3.605938 6.100523 7.620853 18 H 4.447881 3.789884 1.075001 2.794284 4.934189 19 H 2.744311 1.082716 3.876454 5.392309 5.849300 11 12 13 14 15 11 H 0.000000 12 H 2.469833 0.000000 13 H 5.144925 3.072470 0.000000 14 H 6.017323 5.216306 3.586396 0.000000 15 S 6.657899 4.891858 2.520173 2.900740 0.000000 16 O 7.259692 5.482561 3.580199 3.986791 1.417853 17 O 7.410206 5.575073 2.667469 3.140394 1.420221 18 H 5.895597 5.344195 4.399064 1.832637 3.207471 19 H 4.792629 2.613738 1.839223 4.307685 2.673189 16 17 18 19 16 O 0.000000 17 O 2.571860 0.000000 18 H 3.689483 4.077599 0.000000 19 H 3.014529 3.562258 4.345581 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 0.818847 -0.601658 -0.159084 2 6 0 1.014307 0.807763 -0.110437 3 6 0 2.337894 1.310277 0.061451 4 6 0 3.435392 0.476830 0.134148 5 6 0 3.248193 -0.918860 0.085762 6 6 0 1.972380 -1.432858 -0.033069 7 6 0 -0.423472 -1.312232 -0.242734 8 6 0 -0.020877 1.776108 -0.145315 9 1 0 2.474614 2.391624 0.105235 10 1 0 4.439628 0.887405 0.223519 11 1 0 4.109618 -1.583063 0.137720 12 1 0 1.830840 -2.514455 -0.061672 13 1 0 -0.858926 -1.558004 -1.197644 14 1 0 -0.570499 2.013025 -1.033961 15 16 0 -2.353166 0.016026 0.083350 16 8 0 -2.895583 -0.141701 1.383816 17 8 0 -3.001690 0.030594 -1.180071 18 1 0 -0.246392 2.343958 0.739171 19 1 0 -0.646024 -1.980270 0.579744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3077102 0.5242199 0.4739578 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 325.7894070854 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010993 -0.000400 0.005328 Ang= -1.40 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) = 0.808791532404E-01 A.U. after 21 cycles NFock= 20 Conv=0.26D-08 -V/T= 1.0024 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 0.012434474 0.010918142 -0.007816665 2 6 0.013223130 -0.011236605 -0.006197587 3 6 -0.011348847 -0.000194858 0.009353529 4 6 0.004433360 -0.009960983 -0.000113208 5 6 0.005310892 0.009132245 -0.000009434 6 6 -0.010285953 0.001218945 0.009264393 7 6 0.014529962 -0.018964761 0.003762627 8 6 0.012269883 0.023730145 0.003533651 9 1 0.000124986 -0.000111702 -0.000254900 10 1 -0.000191808 0.000083753 -0.000537198 11 1 -0.000221268 -0.000031976 -0.000636081 12 1 0.000082087 0.000101536 -0.000284732 13 1 0.002011472 -0.004551304 -0.000585418 14 1 0.004567091 0.006280150 0.001004900 15 16 -0.038144143 -0.005356264 -0.003427686 16 8 -0.000108179 0.001227509 0.000757203 17 8 0.001341511 0.000370572 -0.000274988 18 1 -0.006230391 -0.009596093 -0.003759038 19 1 -0.003798260 0.006941546 -0.003779367 ------------------------------------------------------------------- Cartesian Forces: Max 0.038144143 RMS 0.008820141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021793295 RMS 0.004070131 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06694 -0.01164 0.00367 0.00423 0.00890 Eigenvalues --- 0.01062 0.01143 0.01240 0.01744 0.02181 Eigenvalues --- 0.02200 0.02645 0.02683 0.02781 0.02947 Eigenvalues --- 0.03376 0.03447 0.03541 0.04148 0.04423 Eigenvalues --- 0.04875 0.04980 0.05118 0.06155 0.08658 Eigenvalues --- 0.10583 0.10906 0.11257 0.11266 0.12883 Eigenvalues --- 0.15035 0.15290 0.16438 0.22800 0.25711 Eigenvalues --- 0.25777 0.26204 0.26487 0.27028 0.27151 Eigenvalues --- 0.27767 0.28121 0.38775 0.39911 0.47161 Eigenvalues --- 0.50040 0.51312 0.52520 0.53423 0.54306 Eigenvalues --- 0.68160 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.61376 -0.58167 -0.21526 -0.19524 0.16697 A31 A28 D9 A22 D53 1 0.15893 0.15610 0.14586 0.12257 0.07568 RFO step: Lambda0=4.621251509D-03 Lambda=-3.73919493D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.07926219 RMS(Int)= 0.00779617 Iteration 2 RMS(Cart)= 0.00776185 RMS(Int)= 0.00096357 Iteration 3 RMS(Cart)= 0.00010163 RMS(Int)= 0.00095852 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00095852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69048 0.00634 0.00000 0.00760 0.00728 2.69776 R2 2.69736 0.00680 0.00000 0.04624 0.04619 2.74355 R3 2.70915 -0.00964 0.00000 -0.04839 -0.04852 2.66063 R4 2.69506 0.00752 0.00000 0.04999 0.04994 2.74500 R5 2.67949 -0.00955 0.00000 -0.04413 -0.04425 2.63524 R6 2.60784 -0.00505 0.00000 -0.04203 -0.04198 2.56586 R7 2.06138 0.00010 0.00000 0.00032 0.00032 2.06170 R8 2.66266 0.00799 0.00000 0.04642 0.04651 2.70918 R9 2.05715 0.00011 0.00000 0.00070 0.00070 2.05785 R10 2.60893 -0.00463 0.00000 -0.04056 -0.04052 2.56841 R11 2.05791 0.00013 0.00000 0.00091 0.00091 2.05882 R12 2.06206 0.00010 0.00000 0.00037 0.00037 2.06243 R13 2.03694 0.00001 0.00000 0.00148 0.00148 2.03842 R14 4.46964 -0.02178 0.00000 -0.06049 -0.06037 4.40927 R15 2.04604 0.00068 0.00000 0.00836 0.00836 2.05440 R16 2.02466 0.00069 0.00000 0.00966 0.00966 2.03432 R17 5.53846 -0.02179 0.00000 -0.11708 -0.11694 5.42153 R18 2.03146 0.00069 0.00000 0.01198 0.01198 2.04344 R19 2.67935 0.00080 0.00000 0.00128 0.00128 2.68064 R20 2.68383 0.00090 0.00000 0.00463 0.00463 2.68846 A1 2.05161 -0.00069 0.00000 -0.00460 -0.00456 2.04706 A2 2.22891 -0.00149 0.00000 -0.01175 -0.01318 2.21573 A3 2.00075 0.00212 0.00000 0.01391 0.01450 2.01525 A4 2.07184 -0.00097 0.00000 -0.00705 -0.00696 2.06488 A5 2.18339 -0.00058 0.00000 -0.00040 -0.00182 2.18157 A6 2.02627 0.00150 0.00000 0.00532 0.00596 2.03223 A7 2.13132 -0.00046 0.00000 0.00112 0.00087 2.13219 A8 2.06059 0.00005 0.00000 -0.01647 -0.01640 2.04419 A9 2.09082 0.00039 0.00000 0.01489 0.01495 2.10577 A10 2.08376 0.00126 0.00000 0.00409 0.00402 2.08778 A11 2.10621 -0.00049 0.00000 0.01298 0.01302 2.11922 A12 2.09321 -0.00078 0.00000 -0.01708 -0.01704 2.07617 A13 2.08807 0.00134 0.00000 0.00451 0.00443 2.09250 A14 2.09142 -0.00080 0.00000 -0.01690 -0.01686 2.07456 A15 2.10369 -0.00054 0.00000 0.01237 0.01240 2.11609 A16 2.13840 -0.00053 0.00000 0.00027 -0.00001 2.13839 A17 2.06016 0.00015 0.00000 -0.01586 -0.01583 2.04434 A18 2.08421 0.00037 0.00000 0.01500 0.01503 2.09924 A19 2.11155 0.00040 0.00000 0.03234 0.03146 2.14300 A20 2.00490 -0.00105 0.00000 -0.01508 -0.01588 1.98902 A21 2.02597 -0.00109 0.00000 -0.01751 -0.01748 2.00849 A22 1.49130 -0.00034 0.00000 -0.05676 -0.05605 1.43525 A23 2.03671 -0.00023 0.00000 -0.01063 -0.00954 2.02717 A24 1.64493 0.00340 0.00000 0.06355 0.06422 1.70915 A25 2.14830 0.00059 0.00000 0.02051 0.01774 2.16604 A26 1.74054 -0.00135 0.00000 -0.00475 -0.00515 1.73539 A27 2.08709 -0.00095 0.00000 -0.01666 -0.01915 2.06794 A28 1.35848 -0.00248 0.00000 -0.11283 -0.11138 1.24710 A29 2.04655 0.00026 0.00000 -0.00478 0.00038 2.04693 A30 1.65700 0.00590 0.00000 0.13897 0.13894 1.79594 A31 1.24216 0.00391 0.00000 0.00890 0.00741 1.24957 A32 1.95638 -0.00033 0.00000 0.02694 0.02640 1.98277 A33 1.82933 -0.00165 0.00000 -0.04871 -0.04892 1.78041 A34 2.02952 0.00102 0.00000 0.05720 0.05703 2.08654 A35 1.86274 -0.00164 0.00000 -0.05330 -0.05339 1.80934 A36 2.26841 0.00022 0.00000 0.00441 0.00467 2.27309 D1 -0.00132 0.00034 0.00000 0.00840 0.00838 0.00707 D2 -3.07799 0.00129 0.00000 0.04926 0.04918 -3.02881 D3 3.06992 -0.00070 0.00000 -0.03596 -0.03569 3.03423 D4 -0.00675 0.00025 0.00000 0.00490 0.00511 -0.00164 D5 -0.03904 -0.00088 0.00000 -0.03014 -0.03018 -0.06922 D6 3.13366 -0.00018 0.00000 -0.00815 -0.00840 3.12526 D7 -3.11941 0.00016 0.00000 0.00940 0.00984 -3.10957 D8 0.05329 0.00086 0.00000 0.03138 0.03161 0.08490 D9 1.56578 -0.00305 0.00000 -0.15345 -0.15383 1.41195 D10 -0.18222 -0.00212 0.00000 -0.08781 -0.08723 -0.26944 D11 -2.07642 -0.00509 0.00000 -0.14827 -0.14780 -2.22422 D12 -1.64444 -0.00415 0.00000 -0.19732 -0.19784 -1.84227 D13 2.89076 -0.00322 0.00000 -0.13168 -0.13123 2.75952 D14 0.99655 -0.00620 0.00000 -0.19214 -0.19181 0.80474 D15 0.04081 0.00041 0.00000 0.01822 0.01822 0.05902 D16 -3.13325 -0.00001 0.00000 0.00192 0.00205 -3.13120 D17 3.12326 -0.00053 0.00000 -0.01916 -0.01934 3.10393 D18 -0.05079 -0.00095 0.00000 -0.03546 -0.03550 -0.08629 D19 -1.28421 0.00495 0.00000 0.19749 0.19776 -1.08644 D20 0.14260 0.00118 0.00000 0.06113 0.06116 0.20376 D21 1.91244 0.00707 0.00000 0.21818 0.21713 2.12956 D22 1.92079 0.00597 0.00000 0.23780 0.23830 2.15909 D23 -2.93560 0.00219 0.00000 0.10144 0.10170 -2.83390 D24 -1.16576 0.00808 0.00000 0.25849 0.25766 -0.90810 D25 -0.04037 -0.00068 0.00000 -0.02417 -0.02430 -0.06467 D26 3.09633 -0.00068 0.00000 -0.02529 -0.02539 3.07094 D27 3.13423 -0.00025 0.00000 -0.00702 -0.00700 3.12724 D28 -0.01226 -0.00025 0.00000 -0.00815 -0.00809 -0.02034 D29 -0.00031 0.00009 0.00000 0.00230 0.00229 0.00197 D30 3.13646 -0.00006 0.00000 -0.00183 -0.00175 3.13471 D31 -3.13705 0.00009 0.00000 0.00333 0.00327 -3.13378 D32 -0.00027 -0.00006 0.00000 -0.00080 -0.00077 -0.00105 D33 0.04053 0.00072 0.00000 0.02537 0.02553 0.06606 D34 -3.13258 0.00001 0.00000 0.00256 0.00256 -3.13002 D35 -3.09621 0.00087 0.00000 0.02961 0.02975 -3.06646 D36 0.01387 0.00016 0.00000 0.00680 0.00678 0.02064 D37 0.16560 0.00209 0.00000 0.07827 0.07870 0.24430 D38 -1.78044 -0.00027 0.00000 0.01831 0.01848 -1.76196 D39 1.96268 0.00156 0.00000 0.03682 0.03727 1.99996 D40 -1.96648 0.00202 0.00000 0.07328 0.07259 -1.89389 D41 2.37067 -0.00035 0.00000 0.01331 0.01238 2.38304 D42 -0.16940 0.00149 0.00000 0.03183 0.03117 -0.13823 D43 2.28363 0.00244 0.00000 0.08972 0.09029 2.37392 D44 0.33759 0.00007 0.00000 0.02975 0.03008 0.36766 D45 -2.20247 0.00191 0.00000 0.04827 0.04887 -2.15361 D46 -0.15816 -0.00188 0.00000 -0.07192 -0.07230 -0.23046 D47 1.69099 -0.00084 0.00000 -0.04984 -0.04967 1.64132 D48 -1.90951 -0.00151 0.00000 -0.03683 -0.03703 -1.94654 D49 1.97085 -0.00124 0.00000 -0.05780 -0.05555 1.91530 D50 -2.46318 -0.00021 0.00000 -0.03572 -0.03292 -2.49610 D51 0.21950 -0.00088 0.00000 -0.02271 -0.02028 0.19922 D52 -2.27293 -0.00211 0.00000 -0.08881 -0.09167 -2.36459 D53 -0.42378 -0.00108 0.00000 -0.06672 -0.06903 -0.49281 D54 2.25891 -0.00175 0.00000 -0.05372 -0.05640 2.20251 Item Value Threshold Converged? Maximum Force 0.021793 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.269581 0.001800 NO RMS Displacement 0.083438 0.001200 NO Predicted change in Energy=-2.300967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810191 0.610214 -0.163903 2 6 0 -0.894699 -0.814874 -0.163910 3 6 0 -2.197571 -1.427681 0.028489 4 6 0 -3.333282 -0.691791 0.139070 5 6 0 -3.252348 0.739541 0.145701 6 6 0 -2.042725 1.350072 0.039227 7 6 0 0.362015 1.388563 -0.213010 8 6 0 0.197173 -1.680779 -0.215653 9 1 0 -2.238371 -2.517905 0.035071 10 1 0 -4.310927 -1.164925 0.217850 11 1 0 -4.171915 1.317916 0.228467 12 1 0 -1.972764 2.439109 0.054443 13 1 0 0.888512 1.594253 -1.131736 14 1 0 0.891628 -1.728129 -1.036857 15 16 0 2.310643 0.198348 0.267036 16 8 0 2.784365 0.393896 1.589754 17 8 0 3.003359 0.251389 -0.974467 18 1 0 0.324802 -2.398127 0.583360 19 1 0 0.449171 2.140070 0.567706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427592 0.000000 3 C 2.472824 1.452593 0.000000 4 C 2.855346 2.460414 1.357793 0.000000 5 C 2.465099 2.840876 2.413120 1.433634 0.000000 6 C 1.451824 2.458906 2.782086 2.417583 1.359144 7 C 1.407944 2.537100 3.813271 4.255238 3.689651 8 C 2.503219 1.394508 2.420426 3.683482 4.229388 9 H 3.444476 2.178385 1.091007 2.131745 3.413406 10 H 3.943603 3.455270 2.138029 1.088968 2.180089 11 H 3.457743 3.929745 3.387673 2.179500 1.089482 12 H 2.178098 3.434867 3.873407 3.414778 2.129365 13 H 2.188749 3.149670 4.472372 4.966335 4.416911 14 H 3.020941 2.187929 3.281521 4.506292 4.965922 15 S 3.177255 3.389182 4.798424 5.715122 5.590571 16 O 4.005364 4.251114 5.529501 6.380345 6.216644 17 O 3.915218 4.121744 5.556516 6.502505 6.373927 18 H 3.301019 2.133608 2.758988 4.060857 4.778338 19 H 2.112274 3.327603 4.474913 4.744483 3.980052 6 7 8 9 10 6 C 0.000000 7 C 2.418239 0.000000 8 C 3.777322 3.073767 0.000000 9 H 3.872924 4.699367 2.587570 0.000000 10 H 3.391439 5.342502 4.558178 2.481823 0.000000 11 H 2.137825 4.555920 5.317738 4.299944 2.486753 12 H 1.091388 2.574174 4.664231 4.964163 4.299159 13 H 3.165901 1.078687 3.470301 5.296100 6.038924 14 H 4.386765 3.266954 1.076516 3.401422 5.381269 15 S 4.508900 2.333283 2.868948 5.303336 6.760630 16 O 5.159380 3.179167 3.775888 6.010283 7.392916 17 O 5.262855 2.974842 3.490523 6.013642 7.544955 18 H 4.466571 3.869705 1.081342 2.623895 4.810859 19 H 2.667008 1.087141 3.908457 5.404009 5.805508 11 12 13 14 15 11 H 0.000000 12 H 2.474596 0.000000 13 H 5.247326 3.210561 0.000000 14 H 6.043087 5.173157 3.323738 0.000000 15 S 6.578638 4.838779 2.434660 2.724896 0.000000 16 O 7.148198 5.400958 3.527269 3.870986 1.418532 17 O 7.353168 5.532321 2.510098 2.895133 1.422673 18 H 5.844261 5.381210 4.381600 1.842632 3.284100 19 H 4.705895 2.493718 1.838216 4.211099 2.706615 16 17 18 19 16 O 0.000000 17 O 2.577498 0.000000 18 H 3.854565 4.076939 0.000000 19 H 3.089796 3.531188 4.539928 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 0.789023 -0.602061 -0.242928 2 6 0 0.977230 0.810899 -0.164580 3 6 0 2.314943 1.314342 0.094451 4 6 0 3.390092 0.491255 0.195363 5 6 0 3.204793 -0.928530 0.123389 6 6 0 1.957615 -1.441058 -0.047298 7 6 0 -0.434826 -1.287451 -0.364332 8 6 0 -0.046506 1.757184 -0.198661 9 1 0 2.434951 2.396725 0.160338 10 1 0 4.396828 0.885638 0.324969 11 1 0 4.076802 -1.577230 0.199271 12 1 0 1.807967 -2.521208 -0.092128 13 1 0 -0.946991 -1.405941 -1.306251 14 1 0 -0.710584 1.898192 -1.034126 15 16 0 -2.305018 0.018284 0.127247 16 8 0 -2.831400 -0.209111 1.424724 17 8 0 -2.962016 0.080761 -1.133089 18 1 0 -0.145491 2.440072 0.633905 19 1 0 -0.600068 -2.069474 0.372561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2845369 0.5383813 0.4868033 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 327.0915394410 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010071 -0.001587 -0.000491 Ang= -1.17 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) = 0.600811382258E-01 A.U. after 19 cycles NFock= 18 Conv=0.24D-08 -V/T= 1.0018 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 0.009967188 0.015697283 -0.007552340 2 6 0.011839037 -0.018804217 -0.006628335 3 6 -0.001951151 -0.002422470 0.009205956 4 6 -0.001375622 -0.003058316 0.000321326 5 6 -0.000988687 0.003265131 0.000131434 6 6 -0.001416925 0.002451523 0.009521352 7 6 -0.000144609 -0.008674363 0.003053147 8 6 0.002266411 0.017453250 0.003157584 9 1 0.000370334 -0.000146176 -0.000232447 10 1 -0.000367197 0.000403264 -0.000209004 11 1 -0.000385388 -0.000362608 -0.000292378 12 1 0.000317649 0.000121925 -0.000099013 13 1 0.003389734 -0.005846938 -0.000226683 14 1 0.004815069 0.006967050 0.005123608 15 16 -0.021197894 -0.006282825 -0.000498202 16 8 -0.000545733 0.001157174 0.000301676 17 8 0.002000479 -0.000433193 0.000176245 18 1 -0.004577668 -0.009645206 -0.008801514 19 1 -0.002015028 0.008159714 -0.006452411 ------------------------------------------------------------------- Cartesian Forces: Max 0.021197894 RMS 0.006628480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013656307 RMS 0.003431890 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06868 -0.00474 0.00418 0.00861 0.00892 Eigenvalues --- 0.01089 0.01153 0.01243 0.01744 0.02175 Eigenvalues --- 0.02199 0.02644 0.02675 0.02778 0.02954 Eigenvalues --- 0.03371 0.03471 0.03553 0.04150 0.04410 Eigenvalues --- 0.04854 0.05004 0.05111 0.06175 0.08650 Eigenvalues --- 0.10498 0.10905 0.11225 0.11265 0.12602 Eigenvalues --- 0.15021 0.15297 0.16347 0.23054 0.25710 Eigenvalues --- 0.25776 0.26199 0.26487 0.27037 0.27154 Eigenvalues --- 0.27767 0.28119 0.39044 0.39671 0.47120 Eigenvalues --- 0.50041 0.51313 0.52433 0.53425 0.54285 Eigenvalues --- 0.68321 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.59337 -0.57779 -0.22836 -0.20689 0.17887 A31 A28 D9 A22 D24 1 0.15800 0.15783 0.15680 0.11979 -0.08577 RFO step: Lambda0=1.322323628D-04 Lambda=-3.07029148D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06747175 RMS(Int)= 0.00550461 Iteration 2 RMS(Cart)= 0.00718667 RMS(Int)= 0.00061032 Iteration 3 RMS(Cart)= 0.00001531 RMS(Int)= 0.00061020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69776 0.01276 0.00000 0.03489 0.03450 2.73226 R2 2.74355 0.00404 0.00000 0.00947 0.00944 2.75298 R3 2.66063 -0.00819 0.00000 -0.03207 -0.03222 2.62841 R4 2.74500 0.00425 0.00000 0.01225 0.01219 2.75720 R5 2.63524 -0.01080 0.00000 -0.02943 -0.02961 2.60563 R6 2.56586 0.00231 0.00000 -0.00052 -0.00050 2.56535 R7 2.06170 0.00013 0.00000 0.00002 0.00002 2.06173 R8 2.70918 0.00459 0.00000 0.01047 0.01057 2.71974 R9 2.05785 0.00014 0.00000 0.00000 0.00000 2.05785 R10 2.56841 0.00217 0.00000 -0.00068 -0.00060 2.56781 R11 2.05882 0.00011 0.00000 -0.00009 -0.00009 2.05873 R12 2.06243 0.00014 0.00000 -0.00006 -0.00006 2.06236 R13 2.03842 0.00073 0.00000 0.00378 0.00378 2.04220 R14 4.40927 -0.00833 0.00000 -0.00747 -0.00752 4.40175 R15 2.05440 0.00085 0.00000 0.00439 0.00439 2.05879 R16 2.03432 -0.00111 0.00000 0.00276 0.00276 2.03708 R17 5.42153 -0.01366 0.00000 -0.24648 -0.24612 5.17541 R18 2.04344 -0.00065 0.00000 0.00602 0.00602 2.04946 R19 2.68064 0.00026 0.00000 0.00138 0.00138 2.68201 R20 2.68846 0.00080 0.00000 0.00442 0.00442 2.69288 A1 2.04706 -0.00063 0.00000 -0.00112 -0.00112 2.04593 A2 2.21573 -0.00049 0.00000 -0.01434 -0.01528 2.20045 A3 2.01525 0.00103 0.00000 0.01381 0.01462 2.02987 A4 2.06488 -0.00123 0.00000 -0.00851 -0.00827 2.05661 A5 2.18157 0.00102 0.00000 0.00337 0.00246 2.18403 A6 2.03223 0.00011 0.00000 0.00310 0.00347 2.03571 A7 2.13219 -0.00021 0.00000 0.00296 0.00280 2.13499 A8 2.04419 -0.00033 0.00000 -0.00431 -0.00424 2.03995 A9 2.10577 0.00054 0.00000 0.00131 0.00141 2.10717 A10 2.08778 0.00120 0.00000 0.00308 0.00303 2.09081 A11 2.11922 -0.00008 0.00000 0.00223 0.00225 2.12147 A12 2.07617 -0.00113 0.00000 -0.00529 -0.00526 2.07090 A13 2.09250 0.00117 0.00000 0.00225 0.00227 2.09478 A14 2.07456 -0.00110 0.00000 -0.00486 -0.00487 2.06969 A15 2.11609 -0.00008 0.00000 0.00261 0.00260 2.11869 A16 2.13839 -0.00037 0.00000 0.00046 0.00030 2.13869 A17 2.04434 -0.00016 0.00000 -0.00339 -0.00332 2.04102 A18 2.09924 0.00051 0.00000 0.00264 0.00269 2.10194 A19 2.14300 0.00047 0.00000 0.01436 0.01360 2.15661 A20 1.98902 -0.00410 0.00000 -0.06018 -0.06028 1.92874 A21 2.00849 0.00056 0.00000 0.01145 0.01210 2.02059 A22 1.43525 0.00047 0.00000 -0.00846 -0.00917 1.42608 A23 2.02717 -0.00109 0.00000 -0.01746 -0.01747 2.00970 A24 1.70915 0.00377 0.00000 0.05084 0.05233 1.76148 A25 2.16604 0.00096 0.00000 0.01960 0.01911 2.18515 A26 1.73539 -0.00178 0.00000 0.00475 0.00350 1.73888 A27 2.06794 -0.00044 0.00000 -0.01157 -0.01355 2.05440 A28 1.24710 -0.00284 0.00000 -0.04463 -0.04302 1.20408 A29 2.04693 -0.00058 0.00000 -0.01163 -0.01046 2.03647 A30 1.79594 0.00589 0.00000 0.09349 0.09333 1.88926 A31 1.24957 0.00413 0.00000 0.03836 0.03747 1.28704 A32 1.98277 -0.00021 0.00000 0.01290 0.01231 1.99508 A33 1.78041 -0.00147 0.00000 -0.02010 -0.01984 1.76058 A34 2.08654 0.00139 0.00000 0.03213 0.03193 2.11847 A35 1.80934 -0.00215 0.00000 -0.03872 -0.03874 1.77060 A36 2.27309 0.00003 0.00000 -0.00552 -0.00545 2.26763 D1 0.00707 0.00048 0.00000 0.00873 0.00920 0.01627 D2 -3.02881 0.00166 0.00000 0.03256 0.03347 -2.99534 D3 3.03423 -0.00051 0.00000 -0.00861 -0.00783 3.02640 D4 -0.00164 0.00068 0.00000 0.01522 0.01644 0.01480 D5 -0.06922 -0.00077 0.00000 -0.01373 -0.01415 -0.08336 D6 3.12526 -0.00033 0.00000 -0.00728 -0.00747 3.11779 D7 -3.10957 0.00018 0.00000 0.00335 0.00307 -3.10650 D8 0.08490 0.00062 0.00000 0.00981 0.00975 0.09465 D9 1.41195 -0.00499 0.00000 -0.11390 -0.11375 1.29820 D10 -0.26944 -0.00299 0.00000 -0.06840 -0.06661 -0.33606 D11 -2.22422 -0.00542 0.00000 -0.10049 -0.09994 -2.32416 D12 -1.84227 -0.00605 0.00000 -0.13177 -0.13151 -1.97378 D13 2.75952 -0.00405 0.00000 -0.08627 -0.08438 2.67515 D14 0.80474 -0.00648 0.00000 -0.11836 -0.11770 0.68704 D15 0.05902 0.00009 0.00000 0.00127 0.00103 0.06005 D16 -3.13120 0.00003 0.00000 0.00022 0.00021 -3.13099 D17 3.10393 -0.00093 0.00000 -0.02043 -0.02116 3.08277 D18 -0.08629 -0.00099 0.00000 -0.02149 -0.02198 -0.10827 D19 -1.08644 0.00652 0.00000 0.09944 0.09971 -0.98673 D20 0.20376 0.00189 0.00000 0.04822 0.04892 0.25268 D21 2.12956 0.00764 0.00000 0.15897 0.15827 2.28783 D22 2.15909 0.00776 0.00000 0.12351 0.12436 2.28345 D23 -2.83390 0.00313 0.00000 0.07229 0.07357 -2.76032 D24 -0.90810 0.00888 0.00000 0.18304 0.18292 -0.72518 D25 -0.06467 -0.00048 0.00000 -0.00736 -0.00746 -0.07213 D26 3.07094 -0.00031 0.00000 -0.00378 -0.00368 3.06726 D27 3.12724 -0.00039 0.00000 -0.00612 -0.00646 3.12077 D28 -0.02034 -0.00021 0.00000 -0.00254 -0.00268 -0.02302 D29 0.00197 0.00012 0.00000 0.00229 0.00249 0.00446 D30 3.13471 0.00012 0.00000 0.00342 0.00355 3.13825 D31 -3.13378 -0.00005 0.00000 -0.00123 -0.00121 -3.13500 D32 -0.00105 -0.00005 0.00000 -0.00010 -0.00015 -0.00120 D33 0.06606 0.00056 0.00000 0.00850 0.00860 0.07466 D34 -3.13002 0.00008 0.00000 0.00167 0.00152 -3.12851 D35 -3.06646 0.00056 0.00000 0.00739 0.00755 -3.05891 D36 0.02064 0.00008 0.00000 0.00055 0.00047 0.02111 D37 0.24430 0.00275 0.00000 0.06411 0.06490 0.30920 D38 -1.76196 -0.00016 0.00000 0.01822 0.01850 -1.74346 D39 1.99996 0.00154 0.00000 0.03479 0.03517 2.03513 D40 -1.89389 0.00252 0.00000 0.05934 0.05947 -1.83442 D41 2.38304 -0.00039 0.00000 0.01345 0.01306 2.39610 D42 -0.13823 0.00131 0.00000 0.03002 0.02973 -0.10850 D43 2.37392 0.00390 0.00000 0.08210 0.08243 2.45635 D44 0.36766 0.00099 0.00000 0.03620 0.03603 0.40369 D45 -2.15361 0.00269 0.00000 0.05278 0.05270 -2.10091 D46 -0.23046 -0.00270 0.00000 -0.05934 -0.06022 -0.29068 D47 1.64132 -0.00117 0.00000 -0.03107 -0.03080 1.61052 D48 -1.94654 -0.00258 0.00000 -0.05700 -0.05684 -2.00338 D49 1.91530 -0.00112 0.00000 -0.03918 -0.03942 1.87588 D50 -2.49610 0.00042 0.00000 -0.01092 -0.01001 -2.50610 D51 0.19922 -0.00100 0.00000 -0.03684 -0.03604 0.16318 D52 -2.36459 -0.00356 0.00000 -0.08050 -0.08228 -2.44687 D53 -0.49281 -0.00202 0.00000 -0.05224 -0.05286 -0.54567 D54 2.20251 -0.00344 0.00000 -0.07816 -0.07890 2.12361 Item Value Threshold Converged? Maximum Force 0.013656 0.000450 NO RMS Force 0.003432 0.000300 NO Maximum Displacement 0.243571 0.001800 NO RMS Displacement 0.070492 0.001200 NO Predicted change in Energy=-1.645506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801246 0.644157 -0.201015 2 6 0 -0.865035 -0.800279 -0.197817 3 6 0 -2.163484 -1.424364 0.033190 4 6 0 -3.302688 -0.699466 0.173245 5 6 0 -3.238707 0.738298 0.183799 6 6 0 -2.041451 1.366568 0.048643 7 6 0 0.355680 1.412749 -0.274317 8 6 0 0.225114 -1.642855 -0.251114 9 1 0 -2.191926 -2.514973 0.042526 10 1 0 -4.274530 -1.179692 0.276980 11 1 0 -4.165326 1.300494 0.294160 12 1 0 -1.983689 2.456223 0.067935 13 1 0 0.931170 1.541365 -1.179941 14 1 0 0.976942 -1.638119 -1.023620 15 16 0 2.216017 0.146661 0.327212 16 8 0 2.658447 0.354849 1.659583 17 8 0 2.952413 0.154513 -0.892754 18 1 0 0.274068 -2.450424 0.471129 19 1 0 0.425103 2.233455 0.438814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445847 0.000000 3 C 2.487835 1.459046 0.000000 4 C 2.864019 2.467793 1.357527 0.000000 5 C 2.469446 2.854325 2.419896 1.439225 0.000000 6 C 1.456817 2.477886 2.793641 2.423786 1.358828 7 C 1.390893 2.528535 3.806568 4.247990 3.685699 8 C 2.507259 1.378840 2.415360 3.676336 4.225766 9 H 3.460261 2.181417 1.091019 2.132356 3.420450 10 H 3.952038 3.463241 2.139115 1.088969 2.181810 11 H 3.463093 3.942995 3.391214 2.181423 1.089434 12 H 2.180387 3.453522 3.884905 3.421874 2.130671 13 H 2.182783 3.110340 4.454674 4.977750 4.460110 14 H 3.007891 2.185590 3.320363 4.541892 4.987676 15 S 3.103288 3.265767 4.662037 5.585314 5.488590 16 O 3.938908 4.147190 5.390897 6.233451 6.091092 17 O 3.848143 3.995932 5.433472 6.402493 6.311080 18 H 3.344325 2.113770 2.680718 3.993466 4.752904 19 H 2.106936 3.357573 4.499439 4.750682 3.965354 6 7 8 9 10 6 C 0.000000 7 C 2.419230 0.000000 8 C 3.779391 3.058480 0.000000 9 H 3.884461 4.692300 2.586290 0.000000 10 H 3.394439 5.335121 4.554140 2.484991 0.000000 11 H 2.139039 4.557989 5.313811 4.302954 2.482649 12 H 1.091355 2.584303 4.667231 4.975620 4.302502 13 H 3.221250 1.080688 3.391238 5.263272 6.051948 14 H 4.391877 3.202376 1.077977 3.456481 5.429518 15 S 4.437545 2.329306 2.738708 5.157063 6.624872 16 O 5.070280 3.187766 3.682757 5.863179 7.234126 17 O 5.224364 2.951040 3.328723 5.870700 7.441577 18 H 4.484367 3.935283 1.084527 2.503796 4.726753 19 H 2.643410 1.089464 3.942306 5.436308 5.810534 11 12 13 14 15 11 H 0.000000 12 H 2.479198 0.000000 13 H 5.310863 3.300086 0.000000 14 H 6.067529 5.169184 3.183653 0.000000 15 S 6.484902 4.799878 2.422301 2.558416 0.000000 16 O 7.022998 5.338402 3.529051 3.741519 1.419260 17 O 7.306452 5.530451 2.468047 2.670794 1.425011 18 H 5.814544 5.416199 4.369462 1.840692 3.246032 19 H 4.686510 2.447337 1.831791 4.175203 2.752187 16 17 18 19 16 O 0.000000 17 O 2.577009 0.000000 18 H 3.868752 3.977361 0.000000 19 H 3.163426 3.533039 4.686425 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 0.767624 -0.630684 -0.298839 2 6 0 0.914566 0.804884 -0.209239 3 6 0 2.237758 1.336301 0.099912 4 6 0 3.327436 0.537928 0.234374 5 6 0 3.180196 -0.891754 0.158879 6 6 0 1.954279 -1.438788 -0.051589 7 6 0 -0.428378 -1.323461 -0.454472 8 6 0 -0.122489 1.712717 -0.248671 9 1 0 2.328781 2.421001 0.173828 10 1 0 4.321038 0.952649 0.397518 11 1 0 4.068242 -1.513607 0.266300 12 1 0 1.833033 -2.522401 -0.097839 13 1 0 -0.977457 -1.366225 -1.384295 14 1 0 -0.845122 1.796441 -1.044175 15 16 0 -2.232886 0.015531 0.159140 16 8 0 -2.734139 -0.240644 1.461990 17 8 0 -2.924241 0.120453 -1.082503 18 1 0 -0.150619 2.479767 0.517516 19 1 0 -0.570633 -2.177451 0.206889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2549623 0.5587668 0.5043101 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 328.6109016337 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002569 -0.002338 -0.004540 Ang= -0.66 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) = 0.451060274472E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0013 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 0.002583861 0.003299204 -0.004734201 2 6 0.004588496 -0.005361430 -0.004816436 3 6 -0.003770666 0.000609260 0.007826696 4 6 0.001737628 -0.003113628 0.000115532 5 6 0.001855903 0.002997224 -0.000260098 6 6 -0.003091836 -0.000283475 0.008196661 7 6 0.002421695 -0.003042464 0.001841648 8 6 0.004781289 0.010819576 0.002518867 9 1 0.000111430 0.000009883 -0.000342205 10 1 -0.000170443 0.000322675 -0.000073738 11 1 -0.000166572 -0.000317325 -0.000092002 12 1 0.000207010 -0.000042096 -0.000005686 13 1 0.003442160 -0.005577439 0.000414879 14 1 0.003039747 0.004813530 0.004406814 15 16 -0.016735505 -0.003896182 0.000323011 16 8 -0.000692413 0.000710488 -0.000021933 17 8 0.002196301 -0.000930344 0.000988158 18 1 -0.001303340 -0.007589449 -0.009206381 19 1 -0.001034746 0.006571991 -0.007079586 ------------------------------------------------------------------- Cartesian Forces: Max 0.016735505 RMS 0.004377986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010526309 RMS 0.002503042 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06865 0.00062 0.00425 0.00832 0.01055 Eigenvalues --- 0.01113 0.01235 0.01316 0.01744 0.02195 Eigenvalues --- 0.02203 0.02643 0.02702 0.02790 0.02957 Eigenvalues --- 0.03386 0.03491 0.03567 0.04172 0.04417 Eigenvalues --- 0.04859 0.05029 0.05136 0.06193 0.08713 Eigenvalues --- 0.10459 0.10905 0.11193 0.11263 0.12383 Eigenvalues --- 0.15013 0.15301 0.16290 0.23120 0.25712 Eigenvalues --- 0.25776 0.26195 0.26486 0.27082 0.27146 Eigenvalues --- 0.27773 0.28119 0.39266 0.39490 0.47160 Eigenvalues --- 0.50041 0.51318 0.52366 0.53480 0.54275 Eigenvalues --- 0.68412 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.60020 -0.57478 -0.22594 -0.20595 0.17736 A31 D9 A28 A22 D53 1 0.16558 0.15720 0.15269 0.11623 0.08831 RFO step: Lambda0=9.098243397D-05 Lambda=-2.20355996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.08910991 RMS(Int)= 0.00583522 Iteration 2 RMS(Cart)= 0.00730926 RMS(Int)= 0.00088434 Iteration 3 RMS(Cart)= 0.00002023 RMS(Int)= 0.00088419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73226 0.00376 0.00000 0.01099 0.01001 2.74227 R2 2.75298 0.00252 0.00000 0.02265 0.02253 2.77552 R3 2.62841 -0.00113 0.00000 -0.01776 -0.01806 2.61035 R4 2.75720 0.00305 0.00000 0.02665 0.02646 2.78366 R5 2.60563 -0.00262 0.00000 -0.01929 -0.01971 2.58592 R6 2.56535 -0.00171 0.00000 -0.01862 -0.01853 2.54683 R7 2.06173 -0.00002 0.00000 0.00018 0.00018 2.06191 R8 2.71974 0.00211 0.00000 0.02223 0.02256 2.74230 R9 2.05785 0.00000 0.00000 0.00045 0.00045 2.05830 R10 2.56781 -0.00175 0.00000 -0.01845 -0.01822 2.54960 R11 2.05873 -0.00003 0.00000 0.00007 0.00007 2.05880 R12 2.06236 -0.00003 0.00000 0.00002 0.00002 2.06238 R13 2.04220 0.00082 0.00000 0.00534 0.00534 2.04755 R14 4.40175 -0.00609 0.00000 -0.04025 -0.04031 4.36144 R15 2.05879 0.00025 0.00000 0.00286 0.00286 2.06165 R16 2.03708 -0.00102 0.00000 -0.00185 -0.00185 2.03523 R17 5.17541 -0.01053 0.00000 -0.23331 -0.23252 4.94289 R18 2.04946 -0.00054 0.00000 0.00392 0.00392 2.05338 R19 2.68201 -0.00013 0.00000 0.00139 0.00139 2.68341 R20 2.69288 0.00028 0.00000 0.00504 0.00504 2.69792 A1 2.04593 -0.00032 0.00000 0.00098 0.00113 2.04706 A2 2.20045 -0.00013 0.00000 -0.00769 -0.01004 2.19041 A3 2.02987 0.00037 0.00000 0.00533 0.00747 2.03735 A4 2.05661 -0.00101 0.00000 -0.00864 -0.00805 2.04856 A5 2.18403 0.00064 0.00000 0.00555 0.00319 2.18721 A6 2.03571 0.00027 0.00000 0.00108 0.00261 2.03832 A7 2.13499 0.00010 0.00000 0.00269 0.00222 2.13721 A8 2.03995 -0.00023 0.00000 -0.00837 -0.00815 2.03180 A9 2.10717 0.00013 0.00000 0.00577 0.00603 2.11320 A10 2.09081 0.00065 0.00000 0.00343 0.00340 2.09421 A11 2.12147 0.00004 0.00000 0.00723 0.00724 2.12871 A12 2.07090 -0.00070 0.00000 -0.01065 -0.01064 2.06026 A13 2.09478 0.00057 0.00000 0.00176 0.00186 2.09664 A14 2.06969 -0.00065 0.00000 -0.00979 -0.00984 2.05985 A15 2.11869 0.00008 0.00000 0.00805 0.00799 2.12668 A16 2.13869 -0.00002 0.00000 -0.00040 -0.00080 2.13788 A17 2.04102 -0.00021 0.00000 -0.00729 -0.00709 2.03393 A18 2.10194 0.00023 0.00000 0.00764 0.00782 2.10975 A19 2.15661 0.00070 0.00000 0.01723 0.01648 2.17309 A20 1.92874 -0.00381 0.00000 -0.07738 -0.07842 1.85032 A21 2.02059 0.00066 0.00000 0.01369 0.01493 2.03552 A22 1.42608 0.00039 0.00000 0.00068 0.00019 1.42628 A23 2.00970 -0.00118 0.00000 -0.02404 -0.02440 1.98530 A24 1.76148 0.00312 0.00000 0.06352 0.06599 1.82747 A25 2.18515 0.00094 0.00000 0.02862 0.02801 2.21316 A26 1.73888 -0.00195 0.00000 -0.02055 -0.02285 1.71603 A27 2.05440 0.00017 0.00000 -0.00170 -0.00177 2.05263 A28 1.20408 -0.00105 0.00000 -0.01029 -0.00783 1.19626 A29 2.03647 -0.00120 0.00000 -0.03239 -0.03246 2.00402 A30 1.88926 0.00398 0.00000 0.07916 0.07950 1.96876 A31 1.28704 0.00343 0.00000 0.04356 0.04131 1.32836 A32 1.99508 0.00024 0.00000 0.01958 0.01862 2.01371 A33 1.76058 -0.00117 0.00000 -0.01709 -0.01631 1.74426 A34 2.11847 0.00139 0.00000 0.04089 0.04046 2.15893 A35 1.77060 -0.00211 0.00000 -0.04953 -0.04954 1.72107 A36 2.26763 -0.00025 0.00000 -0.01287 -0.01281 2.25483 D1 0.01627 0.00033 0.00000 0.00976 0.01043 0.02670 D2 -2.99534 0.00124 0.00000 0.02877 0.03004 -2.96530 D3 3.02640 -0.00043 0.00000 -0.00271 -0.00178 3.02462 D4 0.01480 0.00048 0.00000 0.01629 0.01782 0.03262 D5 -0.08336 -0.00046 0.00000 -0.00751 -0.00815 -0.09151 D6 3.11779 -0.00029 0.00000 -0.00670 -0.00701 3.11078 D7 -3.10650 0.00026 0.00000 0.00470 0.00428 -3.10222 D8 0.09465 0.00043 0.00000 0.00551 0.00542 0.10007 D9 1.29820 -0.00500 0.00000 -0.14805 -0.14800 1.15020 D10 -0.33606 -0.00316 0.00000 -0.10282 -0.10005 -0.43611 D11 -2.32416 -0.00489 0.00000 -0.13853 -0.13763 -2.46179 D12 -1.97378 -0.00580 0.00000 -0.16071 -0.16057 -2.13435 D13 2.67515 -0.00396 0.00000 -0.11547 -0.11262 2.56252 D14 0.68704 -0.00569 0.00000 -0.15119 -0.15019 0.53685 D15 0.06005 -0.00004 0.00000 -0.00696 -0.00728 0.05277 D16 -3.13099 -0.00005 0.00000 -0.00478 -0.00476 -3.13575 D17 3.08277 -0.00084 0.00000 -0.02393 -0.02506 3.05771 D18 -0.10827 -0.00084 0.00000 -0.02174 -0.02254 -0.13081 D19 -0.98673 0.00512 0.00000 0.10797 0.10857 -0.87816 D20 0.25268 0.00244 0.00000 0.07941 0.07988 0.33256 D21 2.28783 0.00604 0.00000 0.16115 0.16060 2.44843 D22 2.28345 0.00611 0.00000 0.12743 0.12878 2.41223 D23 -2.76032 0.00342 0.00000 0.09887 0.10010 -2.66023 D24 -0.72518 0.00703 0.00000 0.18061 0.18082 -0.54436 D25 -0.07213 -0.00021 0.00000 0.00075 0.00060 -0.07153 D26 3.06726 -0.00011 0.00000 0.00355 0.00370 3.07097 D27 3.12077 -0.00020 0.00000 -0.00113 -0.00164 3.11913 D28 -0.02302 -0.00009 0.00000 0.00168 0.00146 -0.02156 D29 0.00446 0.00006 0.00000 0.00169 0.00197 0.00643 D30 3.13825 0.00012 0.00000 0.00392 0.00408 -3.14085 D31 -3.13500 -0.00004 0.00000 -0.00106 -0.00104 -3.13603 D32 -0.00120 0.00001 0.00000 0.00117 0.00108 -0.00012 D33 0.07466 0.00030 0.00000 0.00179 0.00190 0.07656 D34 -3.12851 0.00012 0.00000 0.00044 0.00020 -3.12830 D35 -3.05891 0.00025 0.00000 -0.00042 -0.00021 -3.05912 D36 0.02111 0.00006 0.00000 -0.00177 -0.00191 0.01920 D37 0.30920 0.00317 0.00000 0.09965 0.10067 0.40987 D38 -1.74346 0.00043 0.00000 0.04088 0.04123 -1.70223 D39 2.03513 0.00176 0.00000 0.05855 0.05901 2.09414 D40 -1.83442 0.00254 0.00000 0.08623 0.08653 -1.74790 D41 2.39610 -0.00020 0.00000 0.02745 0.02709 2.42319 D42 -0.10850 0.00114 0.00000 0.04512 0.04487 -0.06363 D43 2.45635 0.00391 0.00000 0.11532 0.11557 2.57192 D44 0.40369 0.00117 0.00000 0.05655 0.05613 0.45982 D45 -2.10091 0.00251 0.00000 0.07422 0.07391 -2.02700 D46 -0.29068 -0.00319 0.00000 -0.09559 -0.09702 -0.38770 D47 1.61052 -0.00118 0.00000 -0.05290 -0.05301 1.55751 D48 -2.00338 -0.00308 0.00000 -0.09783 -0.09798 -2.10136 D49 1.87588 -0.00145 0.00000 -0.05715 -0.05792 1.81796 D50 -2.50610 0.00056 0.00000 -0.01445 -0.01391 -2.52001 D51 0.16318 -0.00134 0.00000 -0.05939 -0.05887 0.10430 D52 -2.44687 -0.00407 0.00000 -0.11664 -0.11755 -2.56442 D53 -0.54567 -0.00207 0.00000 -0.07394 -0.07354 -0.61921 D54 2.12361 -0.00396 0.00000 -0.11887 -0.11851 2.00510 Item Value Threshold Converged? Maximum Force 0.010526 0.000450 NO RMS Force 0.002503 0.000300 NO Maximum Displacement 0.369256 0.001800 NO RMS Displacement 0.091467 0.001200 NO Predicted change in Energy=-1.471101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788479 0.665610 -0.247784 2 6 0 -0.834474 -0.784798 -0.242829 3 6 0 -2.133556 -1.420296 0.037179 4 6 0 -3.262125 -0.707557 0.223443 5 6 0 -3.209846 0.742575 0.239569 6 6 0 -2.034152 1.379875 0.060965 7 6 0 0.355641 1.431529 -0.359367 8 6 0 0.254135 -1.611055 -0.311900 9 1 0 -2.149064 -2.511287 0.042604 10 1 0 -4.229859 -1.186714 0.365807 11 1 0 -4.141155 1.286624 0.393263 12 1 0 -1.978704 2.469605 0.083090 13 1 0 0.986332 1.468236 -1.239642 14 1 0 1.056480 -1.562612 -1.028711 15 16 0 2.083541 0.111559 0.414448 16 8 0 2.463045 0.335604 1.764327 17 8 0 2.899652 0.062895 -0.755962 18 1 0 0.248054 -2.504670 0.306260 19 1 0 0.401405 2.334035 0.251876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451145 0.000000 3 C 2.498287 1.473050 0.000000 4 C 2.868199 2.473230 1.347724 0.000000 5 C 2.471124 2.864955 2.424329 1.451163 0.000000 6 C 1.468741 2.493457 2.802036 2.427280 1.349188 7 C 1.381337 2.518344 3.806081 4.243063 3.680500 8 C 2.504867 1.368408 2.420602 3.669739 4.224081 9 H 3.468169 2.188695 1.091115 2.127216 3.428071 10 H 3.956096 3.472840 2.134724 1.089205 2.185982 11 H 3.469443 3.953421 3.388903 2.185930 1.089471 12 H 2.186438 3.465058 3.893253 3.429465 2.126695 13 H 2.185852 3.063517 4.439323 4.992402 4.508056 14 H 2.996447 2.190505 3.366408 4.577046 5.012380 15 S 2.999004 3.122544 4.502535 5.411430 5.333733 16 O 3.837955 4.019652 5.214879 6.019973 5.888311 17 O 3.771448 3.863364 5.306798 6.286519 6.227280 18 H 3.381130 2.105071 2.630653 3.944341 4.744061 19 H 2.109295 3.391054 4.535098 4.761674 3.946395 6 7 8 9 10 6 C 0.000000 7 C 2.427026 0.000000 8 C 3.784303 3.044646 0.000000 9 H 3.892902 4.688382 2.590648 0.000000 10 H 3.391377 5.329904 4.554729 2.487702 0.000000 11 H 2.135083 4.561647 5.311532 4.302966 2.475080 12 H 1.091364 2.592785 4.668337 4.983969 4.303057 13 H 3.289789 1.083515 3.298311 5.226038 6.069175 14 H 4.404274 3.147074 1.076996 3.510443 5.480087 15 S 4.323074 2.307975 2.615666 4.993249 6.445689 16 O 4.921049 3.186264 3.602705 5.686886 7.004875 17 O 5.171482 2.915894 3.161971 5.723081 7.324604 18 H 4.512020 3.993531 1.086603 2.411583 4.668218 19 H 2.622748 1.090977 3.987890 5.479583 5.818699 11 12 13 14 15 11 H 0.000000 12 H 2.484321 0.000000 13 H 5.384282 3.397617 0.000000 14 H 6.095536 5.167902 3.038989 0.000000 15 S 6.334672 4.708717 2.404257 2.437296 0.000000 16 O 6.811734 5.206693 3.533747 3.658239 1.419998 17 O 7.238177 5.504055 2.422752 2.472640 1.427678 18 H 5.800572 5.454509 4.326529 1.822957 3.197714 19 H 4.663895 2.389935 1.821092 4.153659 2.792025 16 17 18 19 16 O 0.000000 17 O 2.572324 0.000000 18 H 3.885782 3.840791 0.000000 19 H 3.245241 3.523500 4.841439 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 0.734786 -0.641331 -0.376946 2 6 0 0.846503 0.801391 -0.267877 3 6 0 2.159425 1.352454 0.109535 4 6 0 3.244968 0.574726 0.291455 5 6 0 3.126055 -0.868859 0.203157 6 6 0 1.931676 -1.434647 -0.068231 7 6 0 -0.436920 -1.341403 -0.589301 8 6 0 -0.199206 1.682275 -0.323348 9 1 0 2.224333 2.438474 0.192482 10 1 0 4.226221 0.995498 0.507006 11 1 0 4.023867 -1.466692 0.356376 12 1 0 1.825742 -2.519359 -0.125277 13 1 0 -1.028838 -1.287115 -1.495220 14 1 0 -0.970237 1.722005 -1.074250 15 16 0 -2.135647 0.004755 0.203750 16 8 0 -2.584640 -0.292512 1.517687 17 8 0 -2.895814 0.172975 -0.992959 18 1 0 -0.179955 2.530120 0.355987 19 1 0 -0.550877 -2.280356 -0.045600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2050990 0.5869103 0.5290769 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 330.5813148933 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006456 -0.004383 -0.004060 Ang= -1.01 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) = 0.311956741165E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 -0.004429798 0.001684267 -0.001319266 2 6 -0.005748938 -0.001008734 -0.001412166 3 6 0.007348496 -0.000751639 0.003570750 4 6 -0.003983156 0.005684378 0.001064623 5 6 -0.004282783 -0.005160074 0.000509378 6 6 0.007274661 0.000248417 0.003913699 7 6 0.003467923 -0.000642614 0.000914066 8 6 0.006425900 0.005058231 0.003182586 9 1 0.000152675 0.000072353 -0.000319789 10 1 -0.000090729 0.000274614 0.000087312 11 1 -0.000078925 -0.000282294 0.000149697 12 1 0.000251532 -0.000090111 0.000104483 13 1 0.001839913 -0.004482071 0.000337025 14 1 0.001236438 0.002747346 0.000687704 15 16 -0.012058507 -0.001608860 0.001117999 16 8 -0.000996616 0.000323157 0.000201410 17 8 0.003099135 -0.000952753 0.001380945 18 1 0.000629956 -0.005193527 -0.007675054 19 1 -0.000057175 0.004079913 -0.006495403 ------------------------------------------------------------------- Cartesian Forces: Max 0.012058507 RMS 0.003559438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006426466 RMS 0.002053740 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06832 0.00024 0.00425 0.00742 0.01072 Eigenvalues --- 0.01123 0.01241 0.01493 0.01743 0.02200 Eigenvalues --- 0.02238 0.02643 0.02707 0.02792 0.02962 Eigenvalues --- 0.03387 0.03500 0.03566 0.04187 0.04416 Eigenvalues --- 0.04872 0.05046 0.05151 0.06216 0.08770 Eigenvalues --- 0.10404 0.10905 0.11126 0.11267 0.12102 Eigenvalues --- 0.15007 0.15293 0.16242 0.23380 0.25712 Eigenvalues --- 0.25776 0.26191 0.26498 0.27078 0.27131 Eigenvalues --- 0.27776 0.28118 0.39043 0.39506 0.47113 Eigenvalues --- 0.50041 0.51318 0.52284 0.53478 0.54270 Eigenvalues --- 0.68375 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.61594 -0.57352 -0.21896 -0.20190 0.17623 D12 D9 A28 A22 D53 1 0.16842 0.15100 0.14699 0.11100 0.08744 RFO step: Lambda0=1.960791472D-04 Lambda=-1.69204097D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.13176558 RMS(Int)= 0.00847726 Iteration 2 RMS(Cart)= 0.01096719 RMS(Int)= 0.00207364 Iteration 3 RMS(Cart)= 0.00004944 RMS(Int)= 0.00207336 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00207336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74227 0.00077 0.00000 0.02637 0.02462 2.76688 R2 2.77552 -0.00271 0.00000 -0.01733 -0.01758 2.75794 R3 2.61035 0.00153 0.00000 -0.00801 -0.00803 2.60232 R4 2.78366 -0.00279 0.00000 -0.01576 -0.01624 2.76742 R5 2.58592 0.00319 0.00000 0.00508 0.00409 2.59001 R6 2.54683 0.00502 0.00000 0.02789 0.02812 2.57494 R7 2.06191 -0.00008 0.00000 -0.00071 -0.00071 2.06120 R8 2.74230 -0.00351 0.00000 -0.01630 -0.01553 2.72678 R9 2.05830 -0.00003 0.00000 -0.00051 -0.00051 2.05779 R10 2.54960 0.00464 0.00000 0.02674 0.02729 2.57688 R11 2.05880 -0.00005 0.00000 -0.00091 -0.00091 2.05789 R12 2.06238 -0.00008 0.00000 -0.00075 -0.00075 2.06163 R13 2.04755 0.00065 0.00000 0.00370 0.00370 2.05124 R14 4.36144 -0.00372 0.00000 0.02933 0.02869 4.39013 R15 2.06165 -0.00027 0.00000 -0.00134 -0.00134 2.06031 R16 2.03523 0.00059 0.00000 0.00377 0.00377 2.03899 R17 4.94289 -0.00643 0.00000 -0.21535 -0.21361 4.72928 R18 2.05338 -0.00010 0.00000 0.00447 0.00447 2.05785 R19 2.68341 -0.00002 0.00000 0.00238 0.00238 2.68579 R20 2.69792 0.00067 0.00000 0.00759 0.00759 2.70551 A1 2.04706 0.00047 0.00000 0.00432 0.00440 2.05146 A2 2.19041 -0.00025 0.00000 -0.01988 -0.02470 2.16572 A3 2.03735 -0.00030 0.00000 0.01430 0.01891 2.05626 A4 2.04856 0.00012 0.00000 -0.00393 -0.00247 2.04609 A5 2.18721 0.00006 0.00000 -0.00544 -0.01110 2.17612 A6 2.03832 -0.00026 0.00000 0.00813 0.01203 2.05035 A7 2.13721 0.00009 0.00000 0.00122 0.00004 2.13725 A8 2.03180 -0.00026 0.00000 0.00766 0.00821 2.04001 A9 2.11320 0.00018 0.00000 -0.00850 -0.00788 2.10532 A10 2.09421 -0.00031 0.00000 0.00139 0.00136 2.09557 A11 2.12871 0.00046 0.00000 -0.00638 -0.00637 2.12234 A12 2.06026 -0.00015 0.00000 0.00499 0.00500 2.06526 A13 2.09664 -0.00043 0.00000 -0.00078 -0.00047 2.09617 A14 2.05985 -0.00009 0.00000 0.00578 0.00562 2.06547 A15 2.12668 0.00052 0.00000 -0.00498 -0.00514 2.12155 A16 2.13788 0.00006 0.00000 -0.00122 -0.00208 2.13581 A17 2.03393 -0.00027 0.00000 0.00772 0.00812 2.04205 A18 2.10975 0.00022 0.00000 -0.00594 -0.00557 2.10418 A19 2.17309 0.00059 0.00000 0.02078 0.02126 2.19435 A20 1.85032 -0.00281 0.00000 -0.09830 -0.10272 1.74760 A21 2.03552 0.00031 0.00000 0.01862 0.01950 2.05502 A22 1.42628 0.00096 0.00000 0.02812 0.02738 1.45366 A23 1.98530 -0.00086 0.00000 -0.02611 -0.02724 1.95806 A24 1.82747 0.00198 0.00000 0.04688 0.05280 1.88026 A25 2.21316 0.00056 0.00000 0.03802 0.03755 2.25071 A26 1.71603 -0.00221 0.00000 -0.03209 -0.03900 1.67703 A27 2.05263 0.00040 0.00000 -0.00009 0.00168 2.05430 A28 1.19626 0.00137 0.00000 0.06967 0.07295 1.26920 A29 2.00402 -0.00117 0.00000 -0.05101 -0.05444 1.94958 A30 1.96876 0.00237 0.00000 0.04793 0.05038 2.01914 A31 1.32836 0.00261 0.00000 0.02773 0.02028 1.34864 A32 2.01371 0.00040 0.00000 0.02937 0.03064 2.04435 A33 1.74426 -0.00056 0.00000 0.00077 0.00157 1.74583 A34 2.15893 0.00113 0.00000 0.03899 0.04024 2.19917 A35 1.72107 -0.00160 0.00000 -0.04153 -0.04170 1.67937 A36 2.25483 -0.00067 0.00000 -0.02963 -0.03046 2.22437 D1 0.02670 0.00019 0.00000 0.01012 0.01152 0.03822 D2 -2.96530 0.00086 0.00000 0.01963 0.02245 -2.94285 D3 3.02462 -0.00054 0.00000 0.00068 0.00203 3.02665 D4 0.03262 0.00013 0.00000 0.01018 0.01296 0.04558 D5 -0.09151 -0.00017 0.00000 0.00205 0.00066 -0.09085 D6 3.11078 -0.00034 0.00000 -0.00807 -0.00884 3.10194 D7 -3.10222 0.00050 0.00000 0.01346 0.01312 -3.08909 D8 0.10007 0.00032 0.00000 0.00334 0.00363 0.10370 D9 1.15020 -0.00357 0.00000 -0.18252 -0.18208 0.96811 D10 -0.43611 -0.00300 0.00000 -0.15582 -0.14884 -0.58495 D11 -2.46179 -0.00370 0.00000 -0.15642 -0.15351 -2.61530 D12 -2.13435 -0.00424 0.00000 -0.19264 -0.19268 -2.32703 D13 2.56252 -0.00367 0.00000 -0.16594 -0.15944 2.40309 D14 0.53685 -0.00437 0.00000 -0.16653 -0.16410 0.37274 D15 0.05277 -0.00011 0.00000 -0.01717 -0.01760 0.03517 D16 -3.13575 0.00000 0.00000 -0.00831 -0.00801 3.13942 D17 3.05771 -0.00070 0.00000 -0.02694 -0.02964 3.02807 D18 -0.13081 -0.00059 0.00000 -0.01808 -0.02006 -0.15086 D19 -0.87816 0.00272 0.00000 0.08728 0.08818 -0.78998 D20 0.33256 0.00272 0.00000 0.14607 0.14573 0.47829 D21 2.44843 0.00429 0.00000 0.18249 0.18107 2.62949 D22 2.41223 0.00335 0.00000 0.09765 0.10026 2.51249 D23 -2.66023 0.00336 0.00000 0.15645 0.15780 -2.50242 D24 -0.54436 0.00492 0.00000 0.19287 0.19314 -0.35122 D25 -0.07153 0.00003 0.00000 0.01152 0.01105 -0.06048 D26 3.07097 0.00012 0.00000 0.01534 0.01554 3.08650 D27 3.11913 -0.00007 0.00000 0.00182 0.00068 3.11981 D28 -0.02156 0.00001 0.00000 0.00563 0.00517 -0.01639 D29 0.00643 0.00002 0.00000 0.00140 0.00197 0.00840 D30 -3.14085 0.00014 0.00000 0.00706 0.00758 -3.13327 D31 -3.13603 -0.00006 0.00000 -0.00227 -0.00238 -3.13842 D32 -0.00012 0.00007 0.00000 0.00339 0.00323 0.00310 D33 0.07656 0.00003 0.00000 -0.00831 -0.00786 0.06871 D34 -3.12830 0.00020 0.00000 0.00272 0.00244 -3.12587 D35 -3.05912 -0.00010 0.00000 -0.01423 -0.01369 -3.07281 D36 0.01920 0.00006 0.00000 -0.00321 -0.00340 0.01580 D37 0.40987 0.00349 0.00000 0.16594 0.16719 0.57706 D38 -1.70223 0.00118 0.00000 0.11166 0.11242 -1.58981 D39 2.09414 0.00234 0.00000 0.12665 0.12665 2.22079 D40 -1.74790 0.00268 0.00000 0.13893 0.14005 -1.60785 D41 2.42319 0.00037 0.00000 0.08465 0.08527 2.50846 D42 -0.06363 0.00153 0.00000 0.09964 0.09951 0.03588 D43 2.57192 0.00346 0.00000 0.16195 0.16263 2.73455 D44 0.45982 0.00115 0.00000 0.10767 0.10786 0.56768 D45 -2.02700 0.00231 0.00000 0.12266 0.12209 -1.90490 D46 -0.38770 -0.00338 0.00000 -0.16469 -0.16559 -0.55329 D47 1.55751 -0.00129 0.00000 -0.11235 -0.11338 1.44413 D48 -2.10136 -0.00347 0.00000 -0.17821 -0.17832 -2.27967 D49 1.81796 -0.00209 0.00000 -0.11894 -0.12018 1.69778 D50 -2.52001 0.00001 0.00000 -0.06660 -0.06797 -2.58798 D51 0.10430 -0.00218 0.00000 -0.13246 -0.13291 -0.02860 D52 -2.56442 -0.00362 0.00000 -0.16741 -0.16628 -2.73070 D53 -0.61921 -0.00152 0.00000 -0.11508 -0.11407 -0.73328 D54 2.00510 -0.00371 0.00000 -0.18094 -0.17901 1.82610 Item Value Threshold Converged? Maximum Force 0.006426 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 0.601070 0.001800 NO RMS Displacement 0.134798 0.001200 NO Predicted change in Energy=-1.441171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788590 0.696164 -0.318292 2 6 0 -0.814517 -0.767723 -0.305656 3 6 0 -2.082230 -1.412523 0.043296 4 6 0 -3.214911 -0.702951 0.308293 5 6 0 -3.177311 0.739419 0.324132 6 6 0 -2.010757 1.396045 0.064377 7 6 0 0.352258 1.446340 -0.497365 8 6 0 0.292181 -1.568340 -0.418369 9 1 0 -2.095700 -2.503166 0.048924 10 1 0 -4.162386 -1.197517 0.516800 11 1 0 -4.097123 1.278147 0.546872 12 1 0 -1.970422 2.485995 0.088744 13 1 0 1.036867 1.368499 -1.336113 14 1 0 1.119413 -1.489293 -1.106596 15 16 0 1.910002 0.077407 0.549779 16 8 0 2.144972 0.303039 1.933201 17 8 0 2.885571 -0.032678 -0.492283 18 1 0 0.263390 -2.543029 0.066404 19 1 0 0.396166 2.425325 -0.019512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464171 0.000000 3 C 2.500162 1.464455 0.000000 4 C 2.870047 2.478512 1.362602 0.000000 5 C 2.473978 2.872439 2.430829 1.442947 0.000000 6 C 1.459438 2.499961 2.809556 2.432132 1.363627 7 C 1.377086 2.510018 3.793698 4.241843 3.692215 8 C 2.511187 1.370574 2.423889 3.684648 4.232545 9 H 3.475499 2.186074 1.090740 2.135574 3.429282 10 H 3.958018 3.474102 2.144174 1.088935 2.181563 11 H 3.468949 3.960794 3.398984 2.181735 1.088988 12 H 2.183094 3.475391 3.900386 3.430209 2.136005 13 H 2.195515 3.008805 4.400638 5.007254 4.572904 14 H 3.006346 2.214103 3.402743 4.626728 5.047373 15 S 2.901518 2.978090 4.291193 5.189606 5.135166 16 O 3.718811 3.862330 4.938030 5.690404 5.577296 17 O 3.749793 3.777006 5.183615 6.189190 6.166134 18 H 3.427393 2.109982 2.603941 3.942458 4.762280 19 H 2.117289 3.426834 4.568968 4.788888 3.966120 6 7 8 9 10 6 C 0.000000 7 C 2.429387 0.000000 8 C 3.784725 3.016314 0.000000 9 H 3.900166 4.678625 2.606576 0.000000 10 H 3.400111 5.329214 4.566751 2.488938 0.000000 11 H 2.144674 4.573370 5.319791 4.307200 2.476707 12 H 1.090968 2.611369 4.670564 4.990892 4.307691 13 H 3.354122 1.085471 3.165728 5.169244 6.086867 14 H 4.415236 3.094774 1.078989 3.563723 5.533348 15 S 4.164945 2.323156 2.502627 4.791228 6.204870 16 O 4.685856 3.229336 3.530550 5.422969 6.636312 17 O 5.130804 2.933462 3.014862 5.586527 7.214485 18 H 4.548412 4.029987 1.088968 2.359492 4.647661 19 H 2.619109 1.090267 4.014880 5.523052 5.847479 11 12 13 14 15 11 H 0.000000 12 H 2.488300 0.000000 13 H 5.469154 3.510384 0.000000 14 H 6.132286 5.174826 2.868181 0.000000 15 S 6.125956 4.590374 2.446604 2.413122 0.000000 16 O 6.468114 5.010368 3.612688 3.674860 1.421260 17 O 7.180260 5.501088 2.468412 2.370321 1.431693 18 H 5.817758 5.502862 4.226744 1.794175 3.132358 19 H 4.671880 2.369839 1.805773 4.126629 2.851054 16 17 18 19 16 O 0.000000 17 O 2.558157 0.000000 18 H 3.889137 3.672850 0.000000 19 H 3.372760 3.530217 4.970870 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 0.712326 -0.654437 -0.493277 2 6 0 0.779619 0.802198 -0.361059 3 6 0 2.042637 1.374720 0.109721 4 6 0 3.136847 0.608993 0.380000 5 6 0 3.056850 -0.828063 0.277196 6 6 0 1.889181 -1.422787 -0.100072 7 6 0 -0.437135 -1.349596 -0.796359 8 6 0 -0.295005 1.645746 -0.470978 9 1 0 2.087161 2.460453 0.204132 10 1 0 4.084256 1.053620 0.680834 11 1 0 3.946057 -1.413126 0.507215 12 1 0 1.816105 -2.509301 -0.166092 13 1 0 -1.068657 -1.182958 -1.663341 14 1 0 -1.082224 1.648957 -1.208877 15 16 0 -2.013742 -0.016305 0.268395 16 8 0 -2.336141 -0.342455 1.613633 17 8 0 -2.922702 0.208230 -0.814712 18 1 0 -0.266739 2.577620 0.091751 19 1 0 -0.537276 -2.361229 -0.402340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1159432 0.6214288 0.5631026 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 332.4590184120 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.004919 -0.008677 -0.006460 Ang= -1.36 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) = 0.184439119702E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.001504691 -0.007187528 -0.000561533 2 6 -0.001034874 0.005792648 -0.001045468 3 6 -0.008043565 0.005734791 0.004726076 4 6 0.008855284 -0.005186686 -0.001713742 5 6 0.008987931 0.004815881 -0.001844120 6 6 -0.008840638 -0.004999202 0.004867647 7 6 0.004032043 -0.000907904 0.001319480 8 6 0.001874158 0.002723937 0.003382597 9 1 -0.000049360 0.000328853 -0.000281352 10 1 0.000238534 0.000063481 -0.000048370 11 1 0.000252211 -0.000071868 0.000069375 12 1 0.000008290 -0.000337438 0.000011199 13 1 0.000577283 -0.004811321 0.001245059 14 1 -0.001063156 0.003870379 -0.001714807 15 16 -0.005671711 0.000105388 -0.002652943 16 8 -0.002503172 0.000018192 0.000782776 17 8 0.001836429 0.000127918 0.002287142 18 1 0.001459370 -0.001942204 -0.004237078 19 1 0.000589636 0.001862682 -0.004591937 ------------------------------------------------------------------- Cartesian Forces: Max 0.008987931 RMS 0.003606889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010660532 RMS 0.002085900 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06778 0.00196 0.00433 0.00651 0.01088 Eigenvalues --- 0.01133 0.01244 0.01514 0.01745 0.02199 Eigenvalues --- 0.02242 0.02643 0.02713 0.02795 0.02962 Eigenvalues --- 0.03383 0.03485 0.03553 0.04197 0.04436 Eigenvalues --- 0.04862 0.05064 0.05167 0.06213 0.08837 Eigenvalues --- 0.10394 0.10891 0.10926 0.11277 0.11773 Eigenvalues --- 0.15004 0.15296 0.16206 0.23655 0.25712 Eigenvalues --- 0.25774 0.26185 0.26508 0.27072 0.27114 Eigenvalues --- 0.27780 0.28119 0.38504 0.39472 0.46895 Eigenvalues --- 0.50042 0.51318 0.52176 0.53470 0.54273 Eigenvalues --- 0.68548 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62317 -0.56667 -0.21746 -0.20390 0.18182 D12 D9 A28 A22 D53 1 0.16506 0.15123 0.14277 0.10418 0.08709 RFO step: Lambda0=7.980466569D-05 Lambda=-1.27357488D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14031413 RMS(Int)= 0.00832764 Iteration 2 RMS(Cart)= 0.01056721 RMS(Int)= 0.00214556 Iteration 3 RMS(Cart)= 0.00004767 RMS(Int)= 0.00214529 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00214529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76688 -0.00747 0.00000 -0.03920 -0.04096 2.72592 R2 2.75794 0.00018 0.00000 0.03519 0.03472 2.79266 R3 2.60232 0.00131 0.00000 -0.00626 -0.00757 2.59474 R4 2.76742 -0.00052 0.00000 0.03370 0.03338 2.80080 R5 2.59001 -0.00033 0.00000 -0.01464 -0.01434 2.57567 R6 2.57494 -0.01055 0.00000 -0.05220 -0.05167 2.52327 R7 2.06120 -0.00033 0.00000 0.00025 0.00025 2.06145 R8 2.72678 -0.00012 0.00000 0.03789 0.03876 2.76553 R9 2.05779 -0.00025 0.00000 0.00148 0.00148 2.05926 R10 2.57688 -0.01066 0.00000 -0.05217 -0.05182 2.52506 R11 2.05789 -0.00023 0.00000 0.00119 0.00119 2.05908 R12 2.06163 -0.00034 0.00000 0.00003 0.00003 2.06167 R13 2.05124 -0.00025 0.00000 0.00390 0.00390 2.05514 R14 4.39013 -0.00510 0.00000 -0.13009 -0.12888 4.26125 R15 2.06031 -0.00032 0.00000 0.00065 0.00065 2.06095 R16 2.03899 0.00056 0.00000 0.00604 0.00604 2.04504 R17 4.72928 -0.00382 0.00000 -0.06660 -0.06662 4.66266 R18 2.05785 -0.00019 0.00000 -0.00078 -0.00078 2.05707 R19 2.68579 0.00035 0.00000 0.00411 0.00411 2.68990 R20 2.70551 -0.00042 0.00000 0.00413 0.00413 2.70964 A1 2.05146 -0.00029 0.00000 0.00391 0.00514 2.05660 A2 2.16572 -0.00003 0.00000 -0.01768 -0.02405 2.14167 A3 2.05626 0.00028 0.00000 0.01337 0.01830 2.07456 A4 2.04609 -0.00030 0.00000 0.00176 0.00200 2.04809 A5 2.17612 -0.00021 0.00000 -0.02028 -0.02538 2.15074 A6 2.05035 0.00049 0.00000 0.02022 0.02484 2.07519 A7 2.13725 -0.00001 0.00000 -0.00618 -0.00710 2.13015 A8 2.04001 -0.00001 0.00000 -0.01237 -0.01193 2.02808 A9 2.10532 0.00002 0.00000 0.01877 0.01922 2.12454 A10 2.09557 0.00045 0.00000 0.00529 0.00557 2.10114 A11 2.12234 -0.00028 0.00000 0.01302 0.01288 2.13523 A12 2.06526 -0.00017 0.00000 -0.01831 -0.01845 2.04682 A13 2.09617 0.00029 0.00000 0.00401 0.00410 2.10027 A14 2.06547 -0.00009 0.00000 -0.01782 -0.01787 2.04760 A15 2.12155 -0.00020 0.00000 0.01381 0.01376 2.13531 A16 2.13581 -0.00012 0.00000 -0.00683 -0.00804 2.12777 A17 2.04205 0.00004 0.00000 -0.01161 -0.01109 2.03096 A18 2.10418 0.00009 0.00000 0.01919 0.01976 2.12394 A19 2.19435 0.00006 0.00000 0.00372 0.00287 2.19721 A20 1.74760 -0.00098 0.00000 -0.07266 -0.07973 1.66787 A21 2.05502 0.00011 0.00000 0.01002 0.01314 2.06816 A22 1.45366 -0.00013 0.00000 0.02240 0.02410 1.47776 A23 1.95806 0.00002 0.00000 -0.01084 -0.01224 1.94582 A24 1.88026 0.00076 0.00000 0.05120 0.05521 1.93547 A25 2.25071 -0.00074 0.00000 -0.00724 -0.00602 2.24469 A26 1.67703 -0.00085 0.00000 -0.07871 -0.08575 1.59128 A27 2.05430 0.00044 0.00000 0.02575 0.02665 2.08096 A28 1.26920 0.00123 0.00000 0.08845 0.08885 1.35806 A29 1.94958 0.00010 0.00000 -0.02396 -0.02552 1.92406 A30 2.01914 0.00025 0.00000 0.01660 0.02265 2.04179 A31 1.34864 -0.00054 0.00000 -0.00355 -0.01172 1.33692 A32 2.04435 0.00117 0.00000 0.03511 0.03888 2.08323 A33 1.74583 -0.00052 0.00000 -0.00673 -0.00675 1.73908 A34 2.19917 0.00040 0.00000 0.00807 0.00951 2.20868 A35 1.67937 -0.00008 0.00000 0.00316 0.00453 1.68390 A36 2.22437 -0.00053 0.00000 -0.02732 -0.02866 2.19572 D1 0.03822 -0.00016 0.00000 -0.00258 -0.00307 0.03516 D2 -2.94285 -0.00006 0.00000 -0.01733 -0.01673 -2.95958 D3 3.02665 -0.00052 0.00000 -0.00436 -0.00596 3.02069 D4 0.04558 -0.00042 0.00000 -0.01912 -0.01963 0.02595 D5 -0.09085 0.00024 0.00000 0.01903 0.01881 -0.07204 D6 3.10194 -0.00006 0.00000 0.00168 0.00134 3.10328 D7 -3.08909 0.00060 0.00000 0.02344 0.02535 -3.06374 D8 0.10370 0.00030 0.00000 0.00609 0.00788 0.11158 D9 0.96811 -0.00296 0.00000 -0.17488 -0.17505 0.79306 D10 -0.58495 -0.00211 0.00000 -0.15131 -0.14802 -0.73297 D11 -2.61530 -0.00242 0.00000 -0.16930 -0.16714 -2.78244 D12 -2.32703 -0.00337 0.00000 -0.17745 -0.17909 -2.50612 D13 2.40309 -0.00251 0.00000 -0.15387 -0.15205 2.25103 D14 0.37274 -0.00283 0.00000 -0.17187 -0.17118 0.20156 D15 0.03517 -0.00005 0.00000 -0.01583 -0.01491 0.02026 D16 3.13942 -0.00008 0.00000 -0.00872 -0.00814 3.13128 D17 3.02807 -0.00021 0.00000 -0.00585 -0.00650 3.02157 D18 -0.15086 -0.00023 0.00000 0.00125 0.00027 -0.15059 D19 -0.78998 0.00121 0.00000 0.10091 0.10072 -0.68926 D20 0.47829 0.00220 0.00000 0.15230 0.14653 0.62482 D21 2.62949 0.00212 0.00000 0.12985 0.12656 2.75605 D22 2.51249 0.00138 0.00000 0.08768 0.08885 2.60134 D23 -2.50242 0.00237 0.00000 0.13907 0.13467 -2.36776 D24 -0.35122 0.00229 0.00000 0.11662 0.11470 -0.23652 D25 -0.06048 0.00012 0.00000 0.01817 0.01764 -0.04284 D26 3.08650 0.00004 0.00000 0.01583 0.01552 3.10202 D27 3.11981 0.00014 0.00000 0.01148 0.01119 3.13100 D28 -0.01639 0.00007 0.00000 0.00914 0.00906 -0.00732 D29 0.00840 -0.00006 0.00000 -0.00165 -0.00185 0.00654 D30 -3.13327 0.00002 0.00000 0.00174 0.00204 -3.13123 D31 -3.13842 0.00001 0.00000 0.00071 0.00026 -3.13816 D32 0.00310 0.00009 0.00000 0.00410 0.00415 0.00725 D33 0.06871 -0.00013 0.00000 -0.01746 -0.01691 0.05179 D34 -3.12587 0.00017 0.00000 -0.00042 0.00056 -3.12531 D35 -3.07281 -0.00021 0.00000 -0.02096 -0.02100 -3.09382 D36 0.01580 0.00010 0.00000 -0.00392 -0.00354 0.01226 D37 0.57706 0.00202 0.00000 0.16629 0.16533 0.74240 D38 -1.58981 0.00173 0.00000 0.15623 0.15690 -1.43291 D39 2.22079 0.00196 0.00000 0.17044 0.16969 2.39048 D40 -1.60785 0.00195 0.00000 0.15816 0.15766 -1.45019 D41 2.50846 0.00167 0.00000 0.14810 0.14923 2.65769 D42 0.03588 0.00190 0.00000 0.16231 0.16201 0.19789 D43 2.73455 0.00197 0.00000 0.16299 0.16135 2.89590 D44 0.56768 0.00169 0.00000 0.15293 0.15292 0.72060 D45 -1.90490 0.00192 0.00000 0.16714 0.16570 -1.73920 D46 -0.55329 -0.00248 0.00000 -0.17636 -0.17707 -0.73035 D47 1.44413 -0.00138 0.00000 -0.13468 -0.13603 1.30810 D48 -2.27967 -0.00192 0.00000 -0.16851 -0.16823 -2.44790 D49 1.69778 -0.00313 0.00000 -0.16942 -0.17045 1.52734 D50 -2.58798 -0.00203 0.00000 -0.12773 -0.12941 -2.71740 D51 -0.02860 -0.00256 0.00000 -0.16156 -0.16161 -0.19021 D52 -2.73070 -0.00256 0.00000 -0.16312 -0.16306 -2.89376 D53 -0.73328 -0.00145 0.00000 -0.12143 -0.12203 -0.85531 D54 1.82610 -0.00199 0.00000 -0.15527 -0.15422 1.67187 Item Value Threshold Converged? Maximum Force 0.010661 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.747861 0.001800 NO RMS Displacement 0.143657 0.001200 NO Predicted change in Energy=-1.122272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771174 0.680171 -0.373453 2 6 0 -0.800263 -0.761949 -0.357904 3 6 0 -2.063434 -1.412966 0.063102 4 6 0 -3.147579 -0.707756 0.395103 5 6 0 -3.104968 0.755051 0.404265 6 6 0 -1.982338 1.399617 0.073093 7 6 0 0.376114 1.396641 -0.609560 8 6 0 0.307557 -1.533399 -0.545877 9 1 0 -2.067899 -2.503819 0.058425 10 1 0 -4.089435 -1.181626 0.670483 11 1 0 -4.015228 1.280053 0.692483 12 1 0 -1.921438 2.488816 0.086852 13 1 0 1.101684 1.197834 -1.394898 14 1 0 1.127081 -1.381512 -1.236124 15 16 0 1.710540 0.097718 0.662027 16 8 0 1.749222 0.304102 2.069887 17 8 0 2.849750 0.003696 -0.203633 18 1 0 0.311205 -2.557337 -0.176426 19 1 0 0.417476 2.435824 -0.281206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442497 0.000000 3 C 2.498347 1.482117 0.000000 4 C 2.857327 2.465735 1.335258 0.000000 5 C 2.461107 2.862492 2.429297 1.463457 0.000000 6 C 1.477810 2.501085 2.813770 2.429506 1.336204 7 C 1.373079 2.471175 3.781238 4.225428 3.682039 8 C 2.468458 1.362988 2.450910 3.674928 4.217239 9 H 3.464940 2.194161 1.090873 2.122475 3.437347 10 H 3.945497 3.471651 2.127700 1.089716 2.188782 11 H 3.466982 3.950834 3.384962 2.189209 1.089619 12 H 2.192301 3.467321 3.904437 3.437516 2.123073 13 H 2.195205 2.921217 4.354310 4.989150 4.596626 14 H 2.932254 2.206758 3.445049 4.624669 5.016575 15 S 2.751432 2.843135 4.108985 4.931668 4.866996 16 O 3.530402 3.678384 4.638087 5.273273 5.151778 17 O 3.687486 3.732641 5.120299 6.068987 6.032640 18 H 3.419332 2.119367 2.646861 3.963683 4.793679 19 H 2.122196 3.422648 4.592020 4.800949 3.962636 6 7 8 9 10 6 C 0.000000 7 C 2.455263 0.000000 8 C 3.772178 2.931534 0.000000 9 H 3.904402 4.651128 2.636226 0.000000 10 H 3.385196 5.312918 4.575677 2.491870 0.000000 11 H 2.128517 4.581789 5.304293 4.302535 2.462895 12 H 1.090987 2.637533 4.641873 4.994864 4.302672 13 H 3.421536 1.087535 2.968352 5.085336 6.072508 14 H 4.372324 2.945280 1.082187 3.625373 5.557620 15 S 3.959688 2.254956 2.467374 4.626979 5.939403 16 O 4.371713 3.202890 3.506712 5.147894 6.185114 17 O 5.037286 2.867743 2.990408 5.526263 7.093755 18 H 4.580403 3.978161 1.088557 2.391267 4.687800 19 H 2.637870 1.090609 3.979556 5.540082 5.856954 11 12 13 14 15 11 H 0.000000 12 H 2.492360 0.000000 13 H 5.526908 3.605757 0.000000 14 H 6.103015 5.101292 2.584353 0.000000 15 S 5.846646 4.386279 2.410788 2.476191 0.000000 16 O 6.006547 4.709474 3.636317 3.762721 1.423433 17 O 7.039889 5.387433 2.429158 2.439761 1.433878 18 H 5.847956 5.524281 4.026269 1.780780 3.116161 19 H 4.683241 2.368289 1.800297 3.998433 2.833451 16 17 18 19 16 O 0.000000 17 O 2.543679 0.000000 18 H 3.911733 3.606084 0.000000 19 H 3.441718 3.440526 4.995391 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 0.649217 -0.607989 -0.607927 2 6 0 0.725841 0.821489 -0.430389 3 6 0 1.978971 1.370591 0.139543 4 6 0 3.013821 0.589655 0.459131 5 6 0 2.921348 -0.862502 0.302945 6 6 0 1.802514 -1.420719 -0.168270 7 6 0 -0.503047 -1.246945 -0.994411 8 6 0 -0.340102 1.653535 -0.601270 9 1 0 2.020552 2.454387 0.256422 10 1 0 3.950401 0.991801 0.844587 11 1 0 3.791846 -1.452568 0.588119 12 1 0 1.704102 -2.501546 -0.279534 13 1 0 -1.166843 -0.934404 -1.797172 14 1 0 -1.115835 1.611270 -1.354650 15 16 0 -1.875645 -0.040341 0.326539 16 8 0 -2.016188 -0.396753 1.697444 17 8 0 -2.950017 0.193800 -0.593737 18 1 0 -0.334116 2.630539 -0.121288 19 1 0 -0.601520 -2.313086 -0.786868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0431659 0.6659263 0.6100012 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 335.4494239738 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.015225 -0.013083 -0.000691 Ang= -2.30 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) = 0.111436852866E-01 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0003 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 -0.014606744 0.009278553 0.000786125 2 6 -0.015261183 -0.006545680 0.001706106 3 6 0.023071412 -0.006395934 -0.005414724 4 6 -0.014838488 0.017246845 0.004676513 5 6 -0.015506241 -0.016293298 0.004886095 6 6 0.022589886 0.004696388 -0.006158192 7 6 0.003797023 0.004179237 0.002056277 8 6 0.007128796 -0.004425512 0.003093332 9 1 0.000353015 0.000008583 -0.000085859 10 1 -0.000191740 0.000178219 0.000099789 11 1 -0.000181584 -0.000169225 0.000190688 12 1 0.000271622 -0.000019603 -0.000181241 13 1 -0.001196115 -0.002222941 -0.001382551 14 1 -0.000717124 0.004454868 -0.000435328 15 16 0.005825767 -0.003607037 -0.001725296 16 8 -0.004404581 0.000158381 0.000769474 17 8 0.001723952 -0.000307968 0.001607247 18 1 0.000688272 -0.000664859 -0.001953296 19 1 0.001454056 0.000450983 -0.002535159 ------------------------------------------------------------------- Cartesian Forces: Max 0.023071412 RMS 0.007321231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018578770 RMS 0.003209826 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06719 -0.00184 0.00436 0.00876 0.01106 Eigenvalues --- 0.01131 0.01245 0.01589 0.01739 0.02204 Eigenvalues --- 0.02275 0.02642 0.02706 0.02789 0.02964 Eigenvalues --- 0.03371 0.03443 0.03564 0.04202 0.04413 Eigenvalues --- 0.04833 0.05062 0.05199 0.06203 0.09319 Eigenvalues --- 0.10389 0.10514 0.10906 0.11297 0.11600 Eigenvalues --- 0.15005 0.15296 0.16214 0.24592 0.25711 Eigenvalues --- 0.25770 0.26178 0.26584 0.27047 0.27107 Eigenvalues --- 0.27798 0.28120 0.37830 0.39598 0.46641 Eigenvalues --- 0.50042 0.51318 0.52069 0.53472 0.54283 Eigenvalues --- 0.68628 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.62073 -0.56841 -0.21573 -0.20586 0.18359 D12 D9 A28 A22 D53 1 0.16286 0.15205 0.13945 0.09688 0.08665 RFO step: Lambda0=2.787242980D-05 Lambda=-1.31847132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.09278808 RMS(Int)= 0.00390274 Iteration 2 RMS(Cart)= 0.00454413 RMS(Int)= 0.00113386 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00113385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72592 0.00593 0.00000 0.03798 0.03787 2.76380 R2 2.79266 -0.00831 0.00000 -0.05773 -0.05765 2.73500 R3 2.59474 0.00628 0.00000 0.01823 0.01944 2.61418 R4 2.80080 -0.00860 0.00000 -0.05856 -0.05877 2.74202 R5 2.57567 0.00732 0.00000 0.03152 0.03039 2.60606 R6 2.52327 0.01858 0.00000 0.06298 0.06288 2.58615 R7 2.06145 -0.00001 0.00000 -0.00203 -0.00203 2.05942 R8 2.76553 -0.00787 0.00000 -0.04803 -0.04789 2.71764 R9 2.05926 0.00011 0.00000 -0.00112 -0.00112 2.05815 R10 2.52506 0.01844 0.00000 0.06243 0.06266 2.58772 R11 2.05908 0.00012 0.00000 -0.00108 -0.00108 2.05800 R12 2.06167 -0.00001 0.00000 -0.00214 -0.00214 2.05952 R13 2.05514 0.00061 0.00000 -0.00030 -0.00030 2.05485 R14 4.26125 0.00365 0.00000 0.13987 0.13851 4.39976 R15 2.06095 -0.00028 0.00000 -0.00927 -0.00927 2.05169 R16 2.04504 0.00036 0.00000 0.00555 0.00555 2.05059 R17 4.66266 -0.00157 0.00000 -0.16465 -0.16339 4.49928 R18 2.05707 -0.00004 0.00000 -0.00224 -0.00224 2.05484 R19 2.68990 0.00066 0.00000 0.00223 0.00223 2.69213 R20 2.70964 0.00042 0.00000 0.00022 0.00022 2.70986 A1 2.05660 0.00135 0.00000 0.00709 0.00640 2.06300 A2 2.14167 -0.00241 0.00000 -0.04577 -0.04599 2.09567 A3 2.07456 0.00093 0.00000 0.03785 0.03875 2.11331 A4 2.04809 0.00183 0.00000 0.00705 0.00816 2.05625 A5 2.15074 -0.00163 0.00000 -0.03109 -0.03339 2.11734 A6 2.07519 -0.00032 0.00000 0.02405 0.02512 2.10032 A7 2.13015 -0.00055 0.00000 -0.00746 -0.00799 2.12216 A8 2.02808 -0.00010 0.00000 0.02196 0.02219 2.05027 A9 2.12454 0.00066 0.00000 -0.01421 -0.01395 2.11059 A10 2.10114 -0.00116 0.00000 0.00098 0.00077 2.10191 A11 2.13523 0.00084 0.00000 -0.01774 -0.01764 2.11759 A12 2.04682 0.00032 0.00000 0.01675 0.01686 2.06367 A13 2.10027 -0.00108 0.00000 0.00071 0.00084 2.10111 A14 2.04760 0.00027 0.00000 0.01673 0.01667 2.06427 A15 2.13531 0.00080 0.00000 -0.01745 -0.01751 2.11779 A16 2.12777 -0.00041 0.00000 -0.00727 -0.00727 2.12050 A17 2.03096 -0.00013 0.00000 0.02022 0.02020 2.05116 A18 2.12394 0.00054 0.00000 -0.01258 -0.01263 2.11132 A19 2.19721 -0.00024 0.00000 -0.01084 -0.01067 2.18654 A20 1.66787 0.00094 0.00000 -0.05098 -0.05158 1.61629 A21 2.06816 -0.00034 0.00000 0.02031 0.01962 2.08778 A22 1.47776 -0.00047 0.00000 0.01292 0.01050 1.48826 A23 1.94582 0.00017 0.00000 0.00321 0.00329 1.94911 A24 1.93547 0.00045 0.00000 0.00784 0.01073 1.94621 A25 2.24469 -0.00069 0.00000 -0.02433 -0.02616 2.21853 A26 1.59128 0.00176 0.00000 0.00878 0.00566 1.59694 A27 2.08096 -0.00065 0.00000 -0.00061 0.00053 2.08149 A28 1.35806 -0.00171 0.00000 0.04857 0.05191 1.40997 A29 1.92406 0.00127 0.00000 0.01357 0.01345 1.93751 A30 2.04179 -0.00017 0.00000 -0.02697 -0.02667 2.01512 A31 1.33692 0.00101 0.00000 -0.02091 -0.02491 1.31201 A32 2.08323 -0.00103 0.00000 -0.00426 -0.00439 2.07884 A33 1.73908 0.00060 0.00000 0.04085 0.04168 1.78076 A34 2.20868 -0.00081 0.00000 -0.03619 -0.03476 2.17392 A35 1.68390 -0.00002 0.00000 0.03848 0.03874 1.72264 A36 2.19572 0.00057 0.00000 -0.01038 -0.01108 2.18463 D1 0.03516 0.00014 0.00000 -0.00192 -0.00084 0.03432 D2 -2.95958 0.00111 0.00000 -0.00418 -0.00225 -2.96183 D3 3.02069 -0.00074 0.00000 -0.00451 -0.00322 3.01747 D4 0.02595 0.00023 0.00000 -0.00677 -0.00463 0.02132 D5 -0.07204 -0.00017 0.00000 0.01528 0.01436 -0.05768 D6 3.10328 -0.00034 0.00000 0.00303 0.00255 3.10583 D7 -3.06374 0.00098 0.00000 0.02535 0.02458 -3.03916 D8 0.11158 0.00081 0.00000 0.01311 0.01277 0.12435 D9 0.79306 0.00085 0.00000 -0.06704 -0.06596 0.72710 D10 -0.73297 0.00077 0.00000 -0.04560 -0.04179 -0.77476 D11 -2.78244 -0.00027 0.00000 -0.02923 -0.02775 -2.81019 D12 -2.50612 0.00000 0.00000 -0.07237 -0.07145 -2.57757 D13 2.25103 -0.00009 0.00000 -0.05093 -0.04728 2.20375 D14 0.20156 -0.00112 0.00000 -0.03456 -0.03324 0.16832 D15 0.02026 0.00013 0.00000 -0.01053 -0.01115 0.00911 D16 3.13128 0.00032 0.00000 0.00005 0.00008 3.13137 D17 3.02157 -0.00093 0.00000 -0.01312 -0.01483 3.00675 D18 -0.15059 -0.00073 0.00000 -0.00254 -0.00360 -0.15418 D19 -0.68926 0.00052 0.00000 0.02647 0.02730 -0.66196 D20 0.62482 -0.00012 0.00000 0.10108 0.10192 0.72674 D21 2.75605 0.00062 0.00000 0.07424 0.07381 2.82986 D22 2.60134 0.00134 0.00000 0.02562 0.02736 2.62870 D23 -2.36776 0.00070 0.00000 0.10024 0.10198 -2.26578 D24 -0.23652 0.00144 0.00000 0.07340 0.07387 -0.16265 D25 -0.04284 -0.00014 0.00000 0.01143 0.01120 -0.03164 D26 3.10202 0.00009 0.00000 0.01477 0.01492 3.11694 D27 3.13100 -0.00033 0.00000 -0.00036 -0.00104 3.12995 D28 -0.00732 -0.00010 0.00000 0.00298 0.00267 -0.00465 D29 0.00654 0.00011 0.00000 0.00197 0.00240 0.00895 D30 -3.13123 0.00022 0.00000 0.00418 0.00444 -3.12679 D31 -3.13816 -0.00010 0.00000 -0.00126 -0.00126 -3.13942 D32 0.00725 0.00001 0.00000 0.00094 0.00078 0.00803 D33 0.05179 0.00003 0.00000 -0.01536 -0.01519 0.03660 D34 -3.12531 0.00020 0.00000 -0.00184 -0.00234 -3.12765 D35 -3.09382 -0.00009 0.00000 -0.01761 -0.01722 -3.11103 D36 0.01226 0.00008 0.00000 -0.00408 -0.00437 0.00790 D37 0.74240 0.00133 0.00000 0.09696 0.09784 0.84023 D38 -1.43291 0.00184 0.00000 0.14991 0.15059 -1.28232 D39 2.39048 0.00132 0.00000 0.12454 0.12431 2.51479 D40 -1.45019 0.00163 0.00000 0.10488 0.10534 -1.34484 D41 2.65769 0.00214 0.00000 0.15783 0.15810 2.81579 D42 0.19789 0.00162 0.00000 0.13246 0.13182 0.32971 D43 2.89590 0.00160 0.00000 0.09625 0.09720 2.99310 D44 0.72060 0.00212 0.00000 0.14921 0.14995 0.87055 D45 -1.73920 0.00160 0.00000 0.12383 0.12367 -1.61553 D46 -0.73035 -0.00074 0.00000 -0.09668 -0.09650 -0.82686 D47 1.30810 -0.00139 0.00000 -0.12074 -0.12110 1.18700 D48 -2.44790 -0.00144 0.00000 -0.12852 -0.12831 -2.57621 D49 1.52734 -0.00166 0.00000 -0.13146 -0.13082 1.39651 D50 -2.71740 -0.00231 0.00000 -0.15552 -0.15542 -2.87281 D51 -0.19021 -0.00236 0.00000 -0.16330 -0.16262 -0.35284 D52 -2.89376 -0.00102 0.00000 -0.09156 -0.09103 -2.98479 D53 -0.85531 -0.00167 0.00000 -0.11562 -0.11563 -0.97093 D54 1.67187 -0.00172 0.00000 -0.12340 -0.12283 1.54904 Item Value Threshold Converged? Maximum Force 0.018579 0.000450 NO RMS Force 0.003210 0.000300 NO Maximum Displacement 0.467212 0.001800 NO RMS Displacement 0.093461 0.001200 NO Predicted change in Energy=-8.834064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797097 0.715618 -0.412001 2 6 0 -0.806017 -0.746471 -0.376789 3 6 0 -2.015563 -1.405373 0.079602 4 6 0 -3.121408 -0.692844 0.456817 5 6 0 -3.099709 0.745073 0.446913 6 6 0 -1.975225 1.418093 0.049763 7 6 0 0.373769 1.395043 -0.696880 8 6 0 0.343132 -1.475810 -0.598940 9 1 0 -2.019500 -2.495066 0.094326 10 1 0 -4.034748 -1.192258 0.777110 11 1 0 -3.994566 1.276719 0.767245 12 1 0 -1.943919 2.507495 0.050835 13 1 0 1.093381 1.112952 -1.461717 14 1 0 1.131419 -1.254860 -1.311177 15 16 0 1.631076 0.035706 0.714554 16 8 0 1.501984 0.193301 2.124529 17 8 0 2.873135 -0.064261 0.004881 18 1 0 0.381024 -2.516438 -0.285834 19 1 0 0.465706 2.442542 -0.426601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462540 0.000000 3 C 2.494983 1.451016 0.000000 4 C 2.853249 2.461466 1.368533 0.000000 5 C 2.457768 2.857309 2.436126 1.438114 0.000000 6 C 1.447302 2.496865 2.823912 2.436285 1.369361 7 C 1.383366 2.465854 3.762202 4.231613 3.714266 8 C 2.477382 1.379068 2.455366 3.705495 4.228390 9 H 3.472626 2.179926 1.089800 2.143270 3.433609 10 H 3.941619 3.457588 2.146868 1.089124 2.176368 11 H 3.453876 3.945752 3.403369 2.176683 1.089049 12 H 2.177210 3.473612 3.913630 3.434162 2.144495 13 H 2.198564 2.870929 4.287559 4.970525 4.621711 14 H 2.900082 2.210248 3.443896 4.639849 4.999306 15 S 2.761780 2.782490 3.972135 4.814906 4.791155 16 O 3.463029 3.530811 4.371570 4.994223 4.928937 17 O 3.775262 3.761281 5.069865 6.044329 6.043615 18 H 3.442393 2.133102 2.666766 4.017967 4.825958 19 H 2.139428 3.433593 4.606451 4.845458 4.044331 6 7 8 9 10 6 C 0.000000 7 C 2.464909 0.000000 8 C 3.764342 2.872687 0.000000 9 H 3.913664 4.635374 2.664870 0.000000 10 H 3.403616 5.319943 4.597798 2.494940 0.000000 11 H 2.147674 4.608688 5.315872 4.310461 2.469324 12 H 1.089852 2.677369 4.638915 5.003321 4.311289 13 H 3.434243 1.087379 2.830009 5.012893 6.051781 14 H 4.318341 2.823718 1.085125 3.666312 5.572624 15 S 3.918973 2.328254 2.380914 4.485109 5.797704 16 O 4.230336 3.267629 3.397963 4.873386 5.864359 17 O 5.070107 2.978064 2.959390 5.463945 7.041843 18 H 4.598377 3.933026 1.087372 2.430534 4.730998 19 H 2.689714 1.085706 3.924055 5.552260 5.908873 11 12 13 14 15 11 H 0.000000 12 H 2.496638 0.000000 13 H 5.557184 3.668481 0.000000 14 H 6.083128 5.046592 2.372898 0.000000 15 S 5.761140 4.396687 2.487113 2.453326 0.000000 16 O 5.764379 4.640037 3.724764 3.746807 1.424615 17 O 7.038802 5.460774 2.589259 2.486586 1.433994 18 H 5.885814 5.546044 3.881060 1.790531 3.012781 19 H 4.762188 2.457328 1.798124 3.859589 2.907435 16 17 18 19 16 O 0.000000 17 O 2.537578 0.000000 18 H 3.795930 3.508319 0.000000 19 H 3.555449 3.502278 4.961700 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 0.672717 -0.672082 -0.635239 2 6 0 0.688328 0.785725 -0.518711 3 6 0 1.866779 1.406342 0.057080 4 6 0 2.938748 0.663038 0.470921 5 6 0 2.908757 -0.771888 0.380040 6 6 0 1.810885 -1.410708 -0.131563 7 6 0 -0.479380 -1.322967 -1.038625 8 6 0 -0.437671 1.537770 -0.780214 9 1 0 1.876522 2.493502 0.132265 10 1 0 3.830336 1.134872 0.881574 11 1 0 3.775419 -1.329332 0.732434 12 1 0 1.772730 -2.498162 -0.192918 13 1 0 -1.141445 -0.992157 -1.835261 14 1 0 -1.175113 1.364139 -1.557084 15 16 0 -1.824566 -0.030166 0.354180 16 8 0 -1.796274 -0.265962 1.758861 17 8 0 -3.012802 0.121096 -0.434206 18 1 0 -0.491014 2.560042 -0.413483 19 1 0 -0.596747 -2.382694 -0.833782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072487 0.6810770 0.6323047 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 336.1788457670 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.032063 -0.008705 -0.010121 Ang= 3.98 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) = 0.679828304163E-02 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0002 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 0.005463956 -0.006623076 -0.003816873 2 6 0.001410428 0.005200692 -0.004547287 3 6 -0.011478131 0.005459567 0.005471399 4 6 0.010050644 -0.008386558 -0.003223311 5 6 0.010602000 0.008203713 -0.003437794 6 6 -0.012311525 -0.004621648 0.005408839 7 6 -0.000599264 -0.003056339 0.006406965 8 6 -0.000533608 0.002643503 0.006107654 9 1 -0.000265556 0.000223327 -0.000041206 10 1 0.000203453 -0.000174842 -0.000231674 11 1 0.000237351 0.000179934 -0.000201381 12 1 -0.000348589 -0.000177406 -0.000142967 13 1 -0.001351168 -0.001958652 0.001049197 14 1 -0.002298121 0.002097254 -0.000918472 15 16 0.005155109 -0.000025333 -0.006640531 16 8 -0.004986783 -0.000317208 -0.000276106 17 8 -0.000717680 0.000563193 0.001148346 18 1 0.001200884 0.000264450 -0.000747845 19 1 0.000566599 0.000505428 -0.001366952 ------------------------------------------------------------------- Cartesian Forces: Max 0.012311525 RMS 0.004433704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012822376 RMS 0.002119800 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06694 -0.00087 0.00435 0.00873 0.01114 Eigenvalues --- 0.01145 0.01248 0.01596 0.01733 0.02203 Eigenvalues --- 0.02311 0.02644 0.02715 0.02797 0.02964 Eigenvalues --- 0.03385 0.03437 0.03556 0.04203 0.04435 Eigenvalues --- 0.04850 0.05058 0.05200 0.06244 0.09708 Eigenvalues --- 0.10256 0.10508 0.10906 0.11338 0.11555 Eigenvalues --- 0.14998 0.15308 0.16192 0.25704 0.25736 Eigenvalues --- 0.25889 0.26172 0.26921 0.27034 0.27250 Eigenvalues --- 0.27955 0.28121 0.37461 0.39834 0.46653 Eigenvalues --- 0.50044 0.51321 0.52009 0.53481 0.54287 Eigenvalues --- 0.69220 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63027 -0.55995 -0.21457 -0.20592 0.17920 D12 D9 A28 A22 D13 1 0.16010 0.15108 0.14261 0.09273 0.08152 RFO step: Lambda0=8.497737536D-05 Lambda=-7.11983435D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.10850617 RMS(Int)= 0.01061314 Iteration 2 RMS(Cart)= 0.01087110 RMS(Int)= 0.00155557 Iteration 3 RMS(Cart)= 0.00013607 RMS(Int)= 0.00154948 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00154948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76380 -0.00665 0.00000 -0.04077 -0.04193 2.72187 R2 2.73500 0.00260 0.00000 0.03487 0.03476 2.76976 R3 2.61418 -0.00328 0.00000 -0.01158 -0.01105 2.60313 R4 2.74202 0.00200 0.00000 0.02729 0.02700 2.76903 R5 2.60606 -0.00217 0.00000 -0.00504 -0.00631 2.59975 R6 2.58615 -0.01247 0.00000 -0.05430 -0.05418 2.53198 R7 2.05942 -0.00022 0.00000 -0.00019 -0.00019 2.05924 R8 2.71764 0.00245 0.00000 0.03405 0.03447 2.75211 R9 2.05815 -0.00016 0.00000 0.00156 0.00156 2.05970 R10 2.58772 -0.01282 0.00000 -0.05533 -0.05502 2.53270 R11 2.05800 -0.00017 0.00000 0.00171 0.00171 2.05972 R12 2.05952 -0.00019 0.00000 0.00010 0.00010 2.05962 R13 2.05485 -0.00112 0.00000 -0.00322 -0.00322 2.05163 R14 4.39976 -0.00452 0.00000 0.06044 0.06015 4.45991 R15 2.05169 0.00020 0.00000 -0.00524 -0.00524 2.04644 R16 2.05059 -0.00064 0.00000 0.00576 0.00576 2.05635 R17 4.49928 -0.00308 0.00000 -0.09925 -0.09806 4.40122 R18 2.05484 -0.00043 0.00000 -0.00638 -0.00638 2.04846 R19 2.69213 0.00014 0.00000 0.00053 0.00053 2.69266 R20 2.70986 -0.00123 0.00000 -0.00786 -0.00786 2.70199 A1 2.06300 -0.00079 0.00000 -0.00253 -0.00294 2.06006 A2 2.09567 0.00120 0.00000 -0.00648 -0.00823 2.08744 A3 2.11331 -0.00049 0.00000 0.00549 0.00744 2.12076 A4 2.05625 -0.00041 0.00000 0.00802 0.00895 2.06521 A5 2.11734 -0.00091 0.00000 -0.03493 -0.03814 2.07920 A6 2.10032 0.00125 0.00000 0.02454 0.02665 2.12697 A7 2.12216 -0.00011 0.00000 -0.00868 -0.00936 2.11280 A8 2.05027 0.00030 0.00000 -0.00847 -0.00813 2.04214 A9 2.11059 -0.00019 0.00000 0.01714 0.01750 2.12809 A10 2.10191 0.00064 0.00000 0.00428 0.00426 2.10616 A11 2.11759 -0.00060 0.00000 0.00974 0.00975 2.12733 A12 2.06367 -0.00003 0.00000 -0.01401 -0.01400 2.04968 A13 2.10111 0.00068 0.00000 0.00564 0.00582 2.10693 A14 2.06427 -0.00003 0.00000 -0.01481 -0.01490 2.04936 A15 2.11779 -0.00065 0.00000 0.00917 0.00908 2.12687 A16 2.12050 -0.00001 0.00000 -0.00560 -0.00598 2.11451 A17 2.05116 0.00028 0.00000 -0.00983 -0.00965 2.04151 A18 2.11132 -0.00027 0.00000 0.01559 0.01576 2.12708 A19 2.18654 -0.00083 0.00000 -0.03498 -0.03619 2.15034 A20 1.61629 0.00119 0.00000 -0.03976 -0.03965 1.57664 A21 2.08778 0.00014 0.00000 0.03561 0.03557 2.12336 A22 1.48826 -0.00118 0.00000 -0.02199 -0.02397 1.46429 A23 1.94911 0.00054 0.00000 0.01494 0.01515 1.96426 A24 1.94621 0.00009 0.00000 0.01286 0.01373 1.95994 A25 2.21853 -0.00136 0.00000 -0.05767 -0.05917 2.15936 A26 1.59694 0.00124 0.00000 -0.00901 -0.01054 1.58640 A27 2.08149 0.00045 0.00000 0.03593 0.03676 2.11825 A28 1.40997 -0.00038 0.00000 0.06108 0.06460 1.47457 A29 1.93751 0.00067 0.00000 0.01280 0.01341 1.95092 A30 2.01512 -0.00072 0.00000 -0.04516 -0.04506 1.97007 A31 1.31201 -0.00118 0.00000 -0.03323 -0.03726 1.27475 A32 2.07884 -0.00080 0.00000 -0.05232 -0.06128 2.01756 A33 1.78076 0.00058 0.00000 0.07334 0.07443 1.85520 A34 2.17392 -0.00205 0.00000 -0.12871 -0.13209 2.04183 A35 1.72264 0.00156 0.00000 0.11957 0.12012 1.84276 A36 2.18463 0.00117 0.00000 0.02079 0.02445 2.20908 D1 0.03432 -0.00039 0.00000 -0.02983 -0.02917 0.00515 D2 -2.96183 0.00010 0.00000 -0.01358 -0.01320 -2.97503 D3 3.01747 -0.00095 0.00000 -0.05405 -0.05264 2.96483 D4 0.02132 -0.00046 0.00000 -0.03779 -0.03667 -0.01535 D5 -0.05768 0.00014 0.00000 0.02691 0.02635 -0.03133 D6 3.10583 0.00014 0.00000 0.01853 0.01841 3.12424 D7 -3.03916 0.00055 0.00000 0.05253 0.05180 -2.98736 D8 0.12435 0.00054 0.00000 0.04415 0.04386 0.16821 D9 0.72710 -0.00010 0.00000 -0.07473 -0.07403 0.65308 D10 -0.77476 0.00050 0.00000 -0.01983 -0.01942 -0.79418 D11 -2.81019 -0.00044 0.00000 -0.02101 -0.02081 -2.83100 D12 -2.57757 -0.00070 0.00000 -0.10044 -0.09936 -2.67693 D13 2.20375 -0.00010 0.00000 -0.04554 -0.04475 2.15900 D14 0.16832 -0.00104 0.00000 -0.04672 -0.04615 0.12218 D15 0.00911 0.00037 0.00000 0.01575 0.01546 0.02457 D16 3.13137 0.00019 0.00000 0.01564 0.01574 -3.13607 D17 3.00675 -0.00030 0.00000 -0.00550 -0.00664 3.00010 D18 -0.15418 -0.00048 0.00000 -0.00560 -0.00636 -0.16054 D19 -0.66196 -0.00090 0.00000 0.02254 0.02384 -0.63812 D20 0.72674 -0.00028 0.00000 0.09905 0.10062 0.82736 D21 2.82986 -0.00016 0.00000 0.05174 0.05176 2.88163 D22 2.62870 -0.00025 0.00000 0.04073 0.04211 2.67082 D23 -2.26578 0.00037 0.00000 0.11724 0.11890 -2.14688 D24 -0.16265 0.00048 0.00000 0.06992 0.07004 -0.09261 D25 -0.03164 -0.00018 0.00000 0.00263 0.00259 -0.02905 D26 3.11694 -0.00024 0.00000 0.00087 0.00108 3.11802 D27 3.12995 0.00000 0.00000 0.00303 0.00259 3.13255 D28 -0.00465 -0.00006 0.00000 0.00127 0.00109 -0.00357 D29 0.00895 -0.00009 0.00000 -0.00690 -0.00655 0.00240 D30 -3.12679 -0.00005 0.00000 -0.00549 -0.00531 -3.13210 D31 -3.13942 -0.00003 0.00000 -0.00511 -0.00501 3.13875 D32 0.00803 0.00001 0.00000 -0.00370 -0.00378 0.00426 D33 0.03660 0.00011 0.00000 -0.00839 -0.00833 0.02827 D34 -3.12765 0.00012 0.00000 -0.00006 -0.00034 -3.12799 D35 -3.11103 0.00007 0.00000 -0.00993 -0.00971 -3.12074 D36 0.00790 0.00008 0.00000 -0.00160 -0.00172 0.00618 D37 0.84023 -0.00137 0.00000 0.05836 0.05969 0.89992 D38 -1.28232 0.00158 0.00000 0.22371 0.22169 -1.06063 D39 2.51479 -0.00009 0.00000 0.15995 0.16079 2.67558 D40 -1.34484 -0.00046 0.00000 0.09066 0.09143 -1.25342 D41 2.81579 0.00250 0.00000 0.25601 0.25342 3.06921 D42 0.32971 0.00082 0.00000 0.19225 0.19253 0.52224 D43 2.99310 -0.00059 0.00000 0.08232 0.08375 3.07685 D44 0.87055 0.00237 0.00000 0.24767 0.24574 1.11629 D45 -1.61553 0.00069 0.00000 0.18391 0.18485 -1.43068 D46 -0.82686 0.00076 0.00000 -0.08046 -0.08187 -0.90873 D47 1.18700 -0.00104 0.00000 -0.16953 -0.16568 1.02132 D48 -2.57621 0.00065 0.00000 -0.12430 -0.12459 -2.70080 D49 1.39651 -0.00081 0.00000 -0.14302 -0.14451 1.25201 D50 -2.87281 -0.00261 0.00000 -0.23209 -0.22832 -3.10113 D51 -0.35284 -0.00092 0.00000 -0.18685 -0.18723 -0.54007 D52 -2.98479 -0.00024 0.00000 -0.10114 -0.10319 -3.08798 D53 -0.97093 -0.00204 0.00000 -0.19021 -0.18700 -1.15793 D54 1.54904 -0.00034 0.00000 -0.14498 -0.14591 1.40313 Item Value Threshold Converged? Maximum Force 0.012822 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.696299 0.001800 NO RMS Displacement 0.114466 0.001200 NO Predicted change in Energy=-5.808025D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795528 0.708843 -0.464077 2 6 0 -0.803743 -0.730427 -0.408878 3 6 0 -1.992208 -1.398898 0.127611 4 6 0 -3.058225 -0.694715 0.531303 5 6 0 -3.049774 0.760737 0.480719 6 6 0 -1.977030 1.423785 0.027017 7 6 0 0.374477 1.371664 -0.762923 8 6 0 0.358118 -1.417443 -0.674808 9 1 0 -1.973225 -2.487814 0.164344 10 1 0 -3.957410 -1.178798 0.912243 11 1 0 -3.941727 1.280322 0.830654 12 1 0 -1.945597 2.512692 -0.007367 13 1 0 1.096963 1.005951 -1.486085 14 1 0 1.084174 -1.109129 -1.424410 15 16 0 1.557511 -0.009864 0.741006 16 8 0 1.133518 0.054583 2.099831 17 8 0 2.907167 -0.051383 0.270762 18 1 0 0.465653 -2.464990 -0.417656 19 1 0 0.503760 2.424043 -0.542648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440351 0.000000 3 C 2.494936 1.465306 0.000000 4 C 2.842632 2.442930 1.339864 0.000000 5 C 2.444782 2.838945 2.430464 1.456355 0.000000 6 C 1.465696 2.491432 2.824515 2.431322 1.340245 7 C 1.377516 2.435639 3.751034 4.210509 3.693964 8 C 2.428250 1.375729 2.483596 3.694380 4.206357 9 H 3.464173 2.187391 1.089701 2.127697 3.436879 10 H 3.931278 3.448480 2.127466 1.089948 2.184448 11 H 3.449854 3.927658 3.387199 2.184252 1.089956 12 H 2.187491 3.461627 3.914196 3.437378 2.127623 13 H 2.171242 2.790711 4.234417 4.922165 4.596072 14 H 2.785774 2.176913 3.457869 4.599568 4.920919 15 S 2.739627 2.723411 3.860851 4.670976 4.678531 16 O 3.274583 3.265401 3.971451 4.537889 4.540937 17 O 3.850698 3.833258 5.083321 6.005636 6.015710 18 H 3.415545 2.149454 2.734035 4.056121 4.854959 19 H 2.153192 3.417330 4.614540 4.854664 4.054809 6 7 8 9 10 6 C 0.000000 7 C 2.481190 0.000000 8 C 3.744068 2.790546 0.000000 9 H 3.914010 4.611626 2.699079 0.000000 10 H 3.388063 5.298706 4.604288 2.491961 0.000000 11 H 2.127545 4.601896 5.294622 4.303234 2.460524 12 H 1.089904 2.693614 4.604188 5.003530 4.303507 13 H 3.451593 1.085677 2.660244 4.935216 6.005980 14 H 4.230043 2.663751 1.088172 3.711145 5.557191 15 S 3.880478 2.360083 2.329023 4.351881 5.640043 16 O 3.980801 3.241327 3.235232 4.456652 5.371140 17 O 5.107926 3.083518 3.042675 5.455799 6.986056 18 H 4.613784 3.853237 1.083996 2.507462 4.794415 19 H 2.734841 1.082930 3.846517 5.546317 5.916014 11 12 13 14 15 11 H 0.000000 12 H 2.491094 0.000000 13 H 5.552563 3.703248 0.000000 14 H 6.004538 4.930022 2.116017 0.000000 15 S 5.649269 4.381224 2.490767 2.474158 0.000000 16 O 5.373208 4.468057 3.710151 3.711729 1.424896 17 O 6.999590 5.495558 2.735197 2.704761 1.429833 18 H 5.916979 5.546151 3.686126 1.798467 2.926140 19 H 4.791285 2.508732 1.803593 3.687505 2.946534 16 17 18 19 16 O 0.000000 17 O 2.550010 0.000000 18 H 3.623815 3.501487 0.000000 19 H 3.604667 3.544817 4.890780 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 0.655417 -0.728308 -0.643369 2 6 0 0.644046 0.711997 -0.645875 3 6 0 1.786654 1.417368 -0.059345 4 6 0 2.831100 0.744361 0.442083 5 6 0 2.842107 -0.711932 0.449828 6 6 0 1.809377 -1.407027 -0.046728 7 6 0 -0.484676 -1.418387 -0.991977 8 6 0 -0.505018 1.371985 -1.015602 9 1 0 1.753246 2.506523 -0.067923 10 1 0 3.697494 1.255396 0.861834 11 1 0 3.714432 -1.205012 0.878693 12 1 0 1.792328 -2.496771 -0.039144 13 1 0 -1.161345 -1.091478 -1.775525 14 1 0 -1.176044 1.024363 -1.798546 15 16 0 -1.780507 0.005184 0.373402 16 8 0 -1.447347 0.000319 1.758794 17 8 0 -3.096191 0.009591 -0.186400 18 1 0 -0.641012 2.427309 -0.808613 19 1 0 -0.616730 -2.462907 -0.738448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046147 0.7070490 0.6630812 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 338.3598787711 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998480 0.052865 -0.014264 -0.006278 Ang= 6.32 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) = 0.513921221426E-02 A.U. after 18 cycles NFock= 17 Conv=0.79D-08 -V/T= 1.0001 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 -0.005617490 0.013463101 0.001500148 2 6 -0.007192454 -0.011127054 -0.000924864 3 6 0.017629874 -0.006779866 -0.007007276 4 6 -0.014053382 0.012044968 0.005266147 5 6 -0.013749583 -0.011179909 0.006023145 6 6 0.017066196 0.006189984 -0.006967736 7 6 0.001868109 -0.001308350 0.004622053 8 6 0.003431603 -0.002454295 0.003275487 9 1 0.000447063 -0.000312211 -0.000116568 10 1 -0.000401701 0.000257609 0.000206091 11 1 -0.000434482 -0.000230570 0.000133415 12 1 0.000333789 0.000242231 -0.000327182 13 1 0.000758869 0.001129047 -0.000591631 14 1 -0.000342630 -0.000827649 -0.000296529 15 16 0.004910025 0.000989314 -0.003684737 16 8 -0.002298277 -0.000321652 -0.000199978 17 8 -0.001546366 0.000035050 0.000050963 18 1 -0.000103408 -0.000096129 0.000069100 19 1 -0.000705756 0.000286382 -0.001030049 ------------------------------------------------------------------- Cartesian Forces: Max 0.017629874 RMS 0.005928736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017958932 RMS 0.002807910 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06656 0.00227 0.00475 0.00908 0.01121 Eigenvalues --- 0.01159 0.01249 0.01592 0.01728 0.02200 Eigenvalues --- 0.02312 0.02644 0.02711 0.02795 0.02962 Eigenvalues --- 0.03331 0.03408 0.03560 0.04198 0.04437 Eigenvalues --- 0.04881 0.05045 0.05200 0.06244 0.09733 Eigenvalues --- 0.10098 0.10605 0.10906 0.11359 0.11525 Eigenvalues --- 0.14977 0.15313 0.16103 0.25708 0.25759 Eigenvalues --- 0.26122 0.26166 0.26998 0.27014 0.27533 Eigenvalues --- 0.28121 0.28418 0.37107 0.39876 0.46552 Eigenvalues --- 0.50045 0.51321 0.51924 0.53472 0.54286 Eigenvalues --- 0.69766 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.63722 0.55486 0.21210 0.20605 -0.17481 D12 D9 A28 A22 D13 1 -0.15587 -0.14921 -0.14748 -0.08756 -0.08334 RFO step: Lambda0=1.729552682D-04 Lambda=-4.07136603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03876803 RMS(Int)= 0.00157700 Iteration 2 RMS(Cart)= 0.00145011 RMS(Int)= 0.00057338 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00057338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72187 0.01099 0.00000 0.06101 0.06085 2.78272 R2 2.76976 -0.00388 0.00000 -0.03585 -0.03583 2.73393 R3 2.60313 0.00149 0.00000 -0.00537 -0.00505 2.59808 R4 2.76903 -0.00427 0.00000 -0.03702 -0.03703 2.73200 R5 2.59975 0.00361 0.00000 0.00290 0.00243 2.60218 R6 2.53198 0.01796 0.00000 0.05292 0.05290 2.58488 R7 2.05924 0.00032 0.00000 -0.00039 -0.00039 2.05885 R8 2.75211 -0.00336 0.00000 -0.03447 -0.03448 2.71764 R9 2.05970 0.00029 0.00000 -0.00126 -0.00126 2.05844 R10 2.53270 0.01731 0.00000 0.05112 0.05113 2.58383 R11 2.05972 0.00029 0.00000 -0.00112 -0.00112 2.05859 R12 2.05962 0.00026 0.00000 -0.00075 -0.00075 2.05887 R13 2.05163 0.00052 0.00000 0.00564 0.00564 2.05728 R14 4.45991 -0.00066 0.00000 -0.05965 -0.05968 4.40023 R15 2.04644 -0.00002 0.00000 0.00155 0.00155 2.04799 R16 2.05635 -0.00026 0.00000 -0.00112 -0.00112 2.05522 R17 4.40122 0.00031 0.00000 0.12767 0.12789 4.52911 R18 2.04846 0.00010 0.00000 -0.00325 -0.00325 2.04521 R19 2.69266 0.00048 0.00000 -0.00025 -0.00025 2.69241 R20 2.70199 -0.00148 0.00000 -0.00806 -0.00806 2.69393 A1 2.06006 0.00101 0.00000 -0.00121 -0.00138 2.05868 A2 2.08744 -0.00089 0.00000 -0.00754 -0.00721 2.08023 A3 2.12076 -0.00021 0.00000 0.00702 0.00684 2.12760 A4 2.06521 0.00050 0.00000 -0.00544 -0.00541 2.05979 A5 2.07920 -0.00034 0.00000 -0.00567 -0.00639 2.07281 A6 2.12697 -0.00030 0.00000 0.00447 0.00427 2.13123 A7 2.11280 0.00018 0.00000 0.00596 0.00595 2.11875 A8 2.04214 -0.00056 0.00000 0.00813 0.00814 2.05027 A9 2.12809 0.00038 0.00000 -0.01412 -0.01412 2.11397 A10 2.10616 -0.00082 0.00000 -0.00166 -0.00167 2.10449 A11 2.12733 0.00085 0.00000 -0.01032 -0.01032 2.11701 A12 2.04968 -0.00003 0.00000 0.01197 0.01198 2.06165 A13 2.10693 -0.00094 0.00000 -0.00218 -0.00216 2.10477 A14 2.04936 0.00004 0.00000 0.01212 0.01211 2.06147 A15 2.12687 0.00090 0.00000 -0.00995 -0.00996 2.11691 A16 2.11451 0.00006 0.00000 0.00450 0.00453 2.11904 A17 2.04151 -0.00047 0.00000 0.00933 0.00931 2.05082 A18 2.12708 0.00041 0.00000 -0.01385 -0.01387 2.11321 A19 2.15034 0.00088 0.00000 -0.00379 -0.00355 2.14679 A20 1.57664 0.00093 0.00000 0.03689 0.03696 1.61361 A21 2.12336 -0.00094 0.00000 0.00335 0.00168 2.12504 A22 1.46429 -0.00093 0.00000 -0.02299 -0.02281 1.44148 A23 1.96426 -0.00029 0.00000 -0.01468 -0.01452 1.94974 A24 1.95994 0.00133 0.00000 0.02842 0.02770 1.98764 A25 2.15936 -0.00011 0.00000 -0.01563 -0.01587 2.14349 A26 1.58640 0.00013 0.00000 0.00496 0.00526 1.59166 A27 2.11825 -0.00001 0.00000 0.01640 0.01658 2.13483 A28 1.47457 -0.00077 0.00000 -0.01997 -0.01979 1.45478 A29 1.95092 -0.00005 0.00000 0.00161 0.00159 1.95251 A30 1.97007 0.00108 0.00000 0.00196 0.00125 1.97132 A31 1.27475 0.00307 0.00000 -0.00269 -0.00357 1.27118 A32 2.01756 -0.00218 0.00000 -0.05975 -0.06246 1.95510 A33 1.85520 0.00017 0.00000 0.04123 0.04074 1.89594 A34 2.04183 -0.00221 0.00000 -0.09552 -0.09692 1.94492 A35 1.84276 -0.00003 0.00000 0.07788 0.07727 1.92003 A36 2.20908 0.00168 0.00000 0.02882 0.03078 2.23986 D1 0.00515 -0.00019 0.00000 -0.01705 -0.01694 -0.01179 D2 -2.97503 0.00080 0.00000 0.02746 0.02717 -2.94786 D3 2.96483 -0.00074 0.00000 -0.02673 -0.02642 2.93841 D4 -0.01535 0.00024 0.00000 0.01778 0.01768 0.00234 D5 -0.03133 -0.00008 0.00000 0.01048 0.01042 -0.02091 D6 3.12424 -0.00006 0.00000 0.01275 0.01274 3.13698 D7 -2.98736 0.00056 0.00000 0.02198 0.02175 -2.96561 D8 0.16821 0.00057 0.00000 0.02424 0.02407 0.19228 D9 0.65308 0.00116 0.00000 -0.02546 -0.02559 0.62749 D10 -0.79418 0.00173 0.00000 -0.02251 -0.02270 -0.81688 D11 -2.83100 -0.00023 0.00000 -0.08372 -0.08387 -2.91487 D12 -2.67693 0.00071 0.00000 -0.03644 -0.03642 -2.71335 D13 2.15900 0.00128 0.00000 -0.03350 -0.03353 2.12547 D14 0.12218 -0.00068 0.00000 -0.09470 -0.09470 0.02747 D15 0.02457 0.00034 0.00000 0.01454 0.01439 0.03897 D16 -3.13607 0.00039 0.00000 0.01260 0.01248 -3.12360 D17 3.00010 -0.00067 0.00000 -0.03227 -0.03235 2.96775 D18 -0.16054 -0.00063 0.00000 -0.03421 -0.03427 -0.19481 D19 -0.63812 -0.00150 0.00000 -0.02471 -0.02455 -0.66267 D20 0.82736 -0.00233 0.00000 -0.04456 -0.04387 0.78349 D21 2.88163 -0.00093 0.00000 -0.03317 -0.03275 2.84887 D22 2.67082 -0.00056 0.00000 0.02244 0.02243 2.69325 D23 -2.14688 -0.00138 0.00000 0.00259 0.00311 -2.14377 D24 -0.09261 0.00002 0.00000 0.01397 0.01423 -0.07839 D25 -0.02905 -0.00020 0.00000 -0.00455 -0.00458 -0.03363 D26 3.11802 -0.00006 0.00000 -0.00233 -0.00236 3.11566 D27 3.13255 -0.00023 0.00000 -0.00276 -0.00285 3.12970 D28 -0.00357 -0.00010 0.00000 -0.00055 -0.00063 -0.00420 D29 0.00240 -0.00006 0.00000 -0.00272 -0.00273 -0.00033 D30 -3.13210 0.00006 0.00000 -0.00150 -0.00155 -3.13364 D31 3.13875 -0.00019 0.00000 -0.00490 -0.00495 3.13380 D32 0.00426 -0.00007 0.00000 -0.00369 -0.00376 0.00050 D33 0.02827 0.00018 0.00000 -0.00040 -0.00049 0.02778 D34 -3.12799 0.00016 0.00000 -0.00259 -0.00270 -3.13069 D35 -3.12074 0.00005 0.00000 -0.00158 -0.00162 -3.12236 D36 0.00618 0.00003 0.00000 -0.00376 -0.00383 0.00235 D37 0.89992 -0.00019 0.00000 -0.00571 -0.00526 0.89467 D38 -1.06063 0.00078 0.00000 0.09407 0.09272 -0.96791 D39 2.67558 0.00046 0.00000 0.06677 0.06722 2.74280 D40 -1.25342 -0.00102 0.00000 0.00122 0.00186 -1.25155 D41 3.06921 -0.00004 0.00000 0.10101 0.09984 -3.11413 D42 0.52224 -0.00037 0.00000 0.07371 0.07434 0.59658 D43 3.07685 -0.00039 0.00000 0.02487 0.02598 3.10283 D44 1.11629 0.00058 0.00000 0.12465 0.12396 1.24025 D45 -1.43068 0.00026 0.00000 0.09735 0.09846 -1.33222 D46 -0.90873 0.00095 0.00000 0.01393 0.01396 -0.89477 D47 1.02132 0.00011 0.00000 -0.04191 -0.04032 0.98101 D48 -2.70080 0.00010 0.00000 -0.01005 -0.01055 -2.71135 D49 1.25201 0.00087 0.00000 -0.00140 -0.00167 1.25034 D50 -3.10113 0.00002 0.00000 -0.05723 -0.05595 3.12611 D51 -0.54007 0.00002 0.00000 -0.02538 -0.02618 -0.56625 D52 -3.08798 0.00056 0.00000 -0.00782 -0.00803 -3.09601 D53 -1.15793 -0.00029 0.00000 -0.06365 -0.06231 -1.22024 D54 1.40313 -0.00029 0.00000 -0.03180 -0.03254 1.37058 Item Value Threshold Converged? Maximum Force 0.017959 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.183936 0.001800 NO RMS Displacement 0.038801 0.001200 NO Predicted change in Energy=-2.260880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795905 0.713816 -0.469090 2 6 0 -0.820649 -0.758206 -0.438243 3 6 0 -1.991784 -1.406429 0.107952 4 6 0 -3.068689 -0.683714 0.542688 5 6 0 -3.048202 0.753774 0.505623 6 6 0 -1.951943 1.422238 0.035638 7 6 0 0.384615 1.358752 -0.753034 8 6 0 0.344771 -1.445987 -0.693052 9 1 0 -1.993474 -2.495382 0.142285 10 1 0 -3.959804 -1.174671 0.931793 11 1 0 -3.924657 1.289179 0.868767 12 1 0 -1.924004 2.511161 0.013410 13 1 0 1.113320 0.975394 -1.465222 14 1 0 1.066772 -1.125583 -1.440633 15 16 0 1.585316 0.027632 0.733018 16 8 0 1.036183 0.065009 2.047172 17 8 0 2.957736 0.038659 0.347553 18 1 0 0.469662 -2.489105 -0.432993 19 1 0 0.507607 2.422621 -0.586996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472553 0.000000 3 C 2.501708 1.445711 0.000000 4 C 2.853477 2.453866 1.367859 0.000000 5 C 2.454486 2.852886 2.437343 1.438112 0.000000 6 C 1.446733 2.501745 2.829872 2.437058 1.367301 7 C 1.374843 2.456271 3.746304 4.216144 3.706001 8 C 2.452763 1.377016 2.470356 3.709423 4.217586 9 H 3.479498 2.174929 1.089496 2.144423 3.435328 10 H 3.941968 3.450325 2.146050 1.089279 2.175210 11 H 3.451086 3.941438 3.403109 2.175160 1.089361 12 H 2.176204 3.479963 3.919317 3.434773 2.143479 13 H 2.169296 2.792900 4.217775 4.926819 4.609947 14 H 2.792284 2.168435 3.439732 4.607694 4.924724 15 S 2.754292 2.788917 3.904213 4.711900 4.695581 16 O 3.179476 3.209797 3.885137 4.435542 4.419612 17 O 3.900329 3.940642 5.161728 6.072701 6.050427 18 H 3.444077 2.158921 2.742904 4.090393 4.875718 19 H 2.152455 3.450225 4.625099 4.869846 4.077088 6 7 8 9 10 6 C 0.000000 7 C 2.466888 0.000000 8 C 3.746011 2.805664 0.000000 9 H 3.919292 4.616412 2.695628 0.000000 10 H 3.402724 5.303852 4.609024 2.496809 0.000000 11 H 2.145556 4.604879 5.305510 4.310470 2.464907 12 H 1.089508 2.691692 4.615782 5.008684 4.309671 13 H 3.442106 1.088663 2.655184 4.927732 6.008748 14 H 4.217038 2.666468 1.087577 3.707707 5.558533 15 S 3.865678 2.328500 2.396702 4.418405 5.677447 16 O 3.849317 3.152692 3.204682 4.400343 5.266951 17 O 5.110434 3.094332 3.180349 5.565787 7.047402 18 H 4.624109 3.862080 1.082277 2.529431 4.817733 19 H 2.727238 1.083749 3.873486 5.565431 5.933380 11 12 13 14 15 11 H 0.000000 12 H 2.495494 0.000000 13 H 5.561222 3.710832 0.000000 14 H 6.006561 4.927970 2.101636 0.000000 15 S 5.654179 4.359023 2.439937 2.514667 0.000000 16 O 5.243775 4.345406 3.629279 3.685543 1.424762 17 O 7.014471 5.482363 2.750545 2.851108 1.425567 18 H 5.939701 5.561616 3.671859 1.797518 2.989687 19 H 4.800928 2.506204 1.797953 3.692034 2.939365 16 17 18 19 16 O 0.000000 17 O 2.565495 0.000000 18 H 3.604950 3.631715 0.000000 19 H 3.574433 3.543980 4.914287 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 0.642730 -0.706590 -0.679559 2 6 0 0.674428 0.765227 -0.645451 3 6 0 1.812385 1.405793 -0.025122 4 6 0 2.855041 0.676116 0.476353 5 6 0 2.828197 -0.761188 0.436352 6 6 0 1.759994 -1.422517 -0.103185 7 6 0 -0.521250 -1.344022 -1.038761 8 6 0 -0.468217 1.460371 -0.973033 9 1 0 1.818522 2.494687 0.010544 10 1 0 3.722582 1.161268 0.921918 11 1 0 3.676507 -1.302268 0.853856 12 1 0 1.726892 -2.511229 -0.128438 13 1 0 -1.200841 -0.955617 -1.795388 14 1 0 -1.143154 1.145014 -1.765392 15 16 0 -1.805894 -0.006724 0.369515 16 8 0 -1.341682 -0.048530 1.715882 17 8 0 -3.151065 -0.008995 -0.102452 18 1 0 -0.603037 2.504030 -0.720202 19 1 0 -0.661031 -2.407246 -0.882145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097260 0.7052263 0.6590088 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 338.0389557200 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.020909 -0.003604 0.005457 Ang= -2.51 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) = 0.496801560524E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0001 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 0.000637889 -0.010088115 -0.000096235 2 6 0.007557994 0.008983636 0.001468681 3 6 -0.013252024 0.003738748 0.004347151 4 6 0.009130859 -0.009768011 -0.003539432 5 6 0.008870217 0.008923246 -0.003838213 6 6 -0.012407142 -0.003239062 0.004228853 7 6 0.002477500 -0.000085497 -0.002817472 8 6 0.000207413 0.002578947 -0.001338609 9 1 -0.000260923 -0.000003299 0.000143157 10 1 0.000254642 -0.000230613 -0.000019744 11 1 0.000221930 0.000206532 -0.000099139 12 1 -0.000204584 0.000006755 0.000111092 13 1 -0.000399873 0.001835191 -0.001323119 14 1 0.000518702 -0.000680906 0.001287844 15 16 -0.002646877 -0.001864688 -0.000372818 16 8 0.000839661 0.000093225 0.000382787 17 8 -0.000508256 -0.000143159 -0.000473433 18 1 -0.001084264 0.000224772 0.000479654 19 1 0.000047135 -0.000487702 0.001468994 ------------------------------------------------------------------- Cartesian Forces: Max 0.013252024 RMS 0.004279221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011752943 RMS 0.001918228 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06661 0.00082 0.00480 0.00928 0.01115 Eigenvalues --- 0.01169 0.01252 0.01612 0.01726 0.02202 Eigenvalues --- 0.02275 0.02645 0.02736 0.02853 0.02963 Eigenvalues --- 0.03359 0.03490 0.03547 0.04197 0.04565 Eigenvalues --- 0.04883 0.05118 0.05198 0.06258 0.09830 Eigenvalues --- 0.10300 0.10621 0.10905 0.11403 0.11517 Eigenvalues --- 0.14943 0.15328 0.15990 0.25712 0.25767 Eigenvalues --- 0.26160 0.26283 0.27001 0.27022 0.27667 Eigenvalues --- 0.28121 0.30453 0.37258 0.39922 0.47018 Eigenvalues --- 0.50045 0.51323 0.51907 0.53459 0.54279 Eigenvalues --- 0.70607 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.63438 -0.55750 -0.21390 -0.20821 0.17463 D12 A28 D9 D13 D51 1 0.15369 0.14813 0.14703 0.08461 -0.08403 RFO step: Lambda0=2.455379388D-06 Lambda=-1.80229010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04065269 RMS(Int)= 0.00117639 Iteration 2 RMS(Cart)= 0.00118191 RMS(Int)= 0.00020907 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00020907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78272 -0.00690 0.00000 -0.02303 -0.02312 2.75961 R2 2.73393 0.00395 0.00000 0.01585 0.01583 2.74976 R3 2.59808 0.00237 0.00000 0.00397 0.00392 2.60200 R4 2.73200 0.00461 0.00000 0.01800 0.01801 2.75001 R5 2.60218 -0.00174 0.00000 -0.00087 -0.00089 2.60129 R6 2.58488 -0.01175 0.00000 -0.02020 -0.02019 2.56469 R7 2.05885 0.00001 0.00000 0.00053 0.00053 2.05938 R8 2.71764 0.00403 0.00000 0.01412 0.01412 2.73176 R9 2.05844 -0.00011 0.00000 0.00039 0.00039 2.05883 R10 2.58383 -0.01105 0.00000 -0.01903 -0.01904 2.56479 R11 2.05859 -0.00011 0.00000 0.00030 0.00030 2.05890 R12 2.05887 0.00000 0.00000 0.00055 0.00055 2.05942 R13 2.05728 -0.00005 0.00000 -0.00415 -0.00415 2.05312 R14 4.40023 0.00026 0.00000 0.05635 0.05650 4.45673 R15 2.04799 -0.00025 0.00000 -0.00006 -0.00006 2.04793 R16 2.05522 -0.00074 0.00000 -0.00143 -0.00143 2.05379 R17 4.52911 -0.00292 0.00000 -0.04752 -0.04759 4.48152 R18 2.04521 -0.00023 0.00000 0.00229 0.00229 2.04749 R19 2.69241 0.00003 0.00000 -0.00038 -0.00038 2.69203 R20 2.69393 -0.00036 0.00000 0.00294 0.00294 2.69687 A1 2.05868 -0.00039 0.00000 0.00031 0.00039 2.05907 A2 2.08023 -0.00022 0.00000 0.00965 0.00952 2.08975 A3 2.12760 0.00067 0.00000 -0.01010 -0.01004 2.11756 A4 2.05979 -0.00061 0.00000 -0.00014 -0.00022 2.05958 A5 2.07281 0.00157 0.00000 0.01760 0.01742 2.09023 A6 2.13123 -0.00084 0.00000 -0.01285 -0.01286 2.11838 A7 2.11875 0.00006 0.00000 0.00018 0.00018 2.11893 A8 2.05027 0.00028 0.00000 -0.00487 -0.00487 2.04540 A9 2.11397 -0.00033 0.00000 0.00469 0.00469 2.11866 A10 2.10449 0.00052 0.00000 -0.00021 -0.00021 2.10429 A11 2.11701 -0.00058 0.00000 0.00510 0.00509 2.12211 A12 2.06165 0.00007 0.00000 -0.00488 -0.00488 2.05677 A13 2.10477 0.00050 0.00000 -0.00025 -0.00027 2.10451 A14 2.06147 0.00006 0.00000 -0.00478 -0.00477 2.05670 A15 2.11691 -0.00056 0.00000 0.00503 0.00504 2.12195 A16 2.11904 -0.00006 0.00000 0.00015 0.00010 2.11914 A17 2.05082 0.00027 0.00000 -0.00547 -0.00545 2.04537 A18 2.11321 -0.00021 0.00000 0.00530 0.00532 2.11853 A19 2.14679 0.00015 0.00000 0.01453 0.01449 2.16129 A20 1.61361 -0.00140 0.00000 -0.00654 -0.00675 1.60686 A21 2.12504 0.00042 0.00000 -0.00986 -0.01018 2.11486 A22 1.44148 0.00184 0.00000 0.01158 0.01184 1.45331 A23 1.94974 -0.00054 0.00000 0.00396 0.00400 1.95374 A24 1.98764 -0.00032 0.00000 -0.02236 -0.02272 1.96493 A25 2.14349 0.00065 0.00000 0.01386 0.01383 2.15732 A26 1.59166 -0.00044 0.00000 0.00644 0.00666 1.59832 A27 2.13483 -0.00048 0.00000 -0.01364 -0.01368 2.12115 A28 1.45478 0.00017 0.00000 -0.01562 -0.01571 1.43907 A29 1.95251 0.00000 0.00000 0.00100 0.00107 1.95357 A30 1.97132 0.00005 0.00000 0.00905 0.00909 1.98041 A31 1.27118 -0.00052 0.00000 0.01026 0.00980 1.28098 A32 1.95510 0.00034 0.00000 0.03047 0.02939 1.98449 A33 1.89594 0.00000 0.00000 -0.02616 -0.02623 1.86971 A34 1.94492 0.00039 0.00000 0.06138 0.06088 2.00580 A35 1.92003 -0.00009 0.00000 -0.05595 -0.05602 1.86401 A36 2.23986 -0.00023 0.00000 -0.01069 -0.01001 2.22985 D1 -0.01179 0.00041 0.00000 0.01075 0.01067 -0.00112 D2 -2.94786 -0.00016 0.00000 -0.01182 -0.01221 -2.96007 D3 2.93841 0.00082 0.00000 0.00880 0.00875 2.94716 D4 0.00234 0.00025 0.00000 -0.01377 -0.01413 -0.01180 D5 -0.02091 -0.00003 0.00000 -0.00951 -0.00950 -0.03041 D6 3.13698 0.00000 0.00000 -0.00772 -0.00772 3.12926 D7 -2.96561 -0.00035 0.00000 -0.00983 -0.00983 -2.97545 D8 0.19228 -0.00032 0.00000 -0.00804 -0.00805 0.18423 D9 0.62749 0.00081 0.00000 0.04480 0.04469 0.67218 D10 -0.81688 -0.00047 0.00000 0.03580 0.03555 -0.78133 D11 -2.91487 0.00079 0.00000 0.07254 0.07241 -2.84247 D12 -2.71335 0.00111 0.00000 0.04407 0.04398 -2.66936 D13 2.12547 -0.00017 0.00000 0.03507 0.03484 2.16031 D14 0.02747 0.00110 0.00000 0.07181 0.07170 0.09917 D15 0.03897 -0.00053 0.00000 -0.00696 -0.00691 0.03205 D16 -3.12360 -0.00035 0.00000 -0.00686 -0.00681 -3.13041 D17 2.96775 0.00036 0.00000 0.02026 0.02016 2.98791 D18 -0.19481 0.00054 0.00000 0.02036 0.02026 -0.17455 D19 -0.66267 0.00101 0.00000 0.02207 0.02206 -0.64061 D20 0.78349 0.00089 0.00000 0.00680 0.00677 0.79026 D21 2.84887 0.00045 0.00000 0.01774 0.01776 2.86664 D22 2.69325 0.00038 0.00000 -0.00324 -0.00333 2.68992 D23 -2.14377 0.00025 0.00000 -0.01850 -0.01862 -2.16239 D24 -0.07839 -0.00018 0.00000 -0.00756 -0.00763 -0.08602 D25 -0.03363 0.00029 0.00000 0.00147 0.00143 -0.03220 D26 3.11566 0.00022 0.00000 -0.00006 -0.00009 3.11557 D27 3.12970 0.00010 0.00000 0.00148 0.00144 3.13114 D28 -0.00420 0.00003 0.00000 -0.00005 -0.00008 -0.00428 D29 -0.00033 0.00008 0.00000 0.00019 0.00016 -0.00017 D30 -3.13364 -0.00007 0.00000 -0.00127 -0.00128 -3.13492 D31 3.13380 0.00014 0.00000 0.00171 0.00167 3.13547 D32 0.00050 -0.00001 0.00000 0.00025 0.00023 0.00073 D33 0.02778 -0.00018 0.00000 0.00408 0.00408 0.03186 D34 -3.13069 -0.00022 0.00000 0.00212 0.00212 -3.12857 D35 -3.12236 -0.00002 0.00000 0.00554 0.00553 -3.11683 D36 0.00235 -0.00005 0.00000 0.00358 0.00357 0.00592 D37 0.89467 -0.00002 0.00000 -0.02391 -0.02387 0.87080 D38 -0.96791 -0.00021 0.00000 -0.08851 -0.08895 -1.05687 D39 2.74280 -0.00026 0.00000 -0.07571 -0.07559 2.66721 D40 -1.25155 -0.00029 0.00000 -0.03902 -0.03890 -1.29046 D41 -3.11413 -0.00047 0.00000 -0.10362 -0.10399 3.06506 D42 0.59658 -0.00053 0.00000 -0.09081 -0.09062 0.50596 D43 3.10283 -0.00047 0.00000 -0.04767 -0.04745 3.05538 D44 1.24025 -0.00066 0.00000 -0.11227 -0.11254 1.12771 D45 -1.33222 -0.00071 0.00000 -0.09946 -0.09917 -1.43139 D46 -0.89477 -0.00024 0.00000 0.02059 0.02043 -0.87434 D47 0.98101 -0.00011 0.00000 0.04482 0.04539 1.02640 D48 -2.71135 -0.00011 0.00000 0.03329 0.03315 -2.67820 D49 1.25034 0.00046 0.00000 0.03454 0.03432 1.28466 D50 3.12611 0.00059 0.00000 0.05878 0.05929 -3.09778 D51 -0.56625 0.00059 0.00000 0.04724 0.04705 -0.51920 D52 -3.09601 0.00053 0.00000 0.02958 0.02929 -3.06672 D53 -1.22024 0.00066 0.00000 0.05382 0.05426 -1.16598 D54 1.37058 0.00066 0.00000 0.04228 0.04202 1.41260 Item Value Threshold Converged? Maximum Force 0.011753 0.000450 NO RMS Force 0.001918 0.000300 NO Maximum Displacement 0.229084 0.001800 NO RMS Displacement 0.040692 0.001200 NO Predicted change in Energy=-1.002673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799014 0.714719 -0.464869 2 6 0 -0.811354 -0.744820 -0.418703 3 6 0 -1.994776 -1.401577 0.116005 4 6 0 -3.074366 -0.688978 0.526634 5 6 0 -3.062538 0.755814 0.480193 6 6 0 -1.971677 1.423107 0.025435 7 6 0 0.374343 1.379267 -0.743279 8 6 0 0.346704 -1.446149 -0.667523 9 1 0 -1.985519 -2.490642 0.154227 10 1 0 -3.971030 -1.178622 0.905085 11 1 0 -3.950672 1.283318 0.826621 12 1 0 -1.944038 2.512157 -0.003992 13 1 0 1.105752 1.036750 -1.470007 14 1 0 1.086292 -1.144134 -1.404388 15 16 0 1.602086 0.003810 0.727375 16 8 0 1.157409 0.070283 2.079120 17 8 0 2.946733 -0.026713 0.250221 18 1 0 0.444034 -2.491981 -0.401615 19 1 0 0.488501 2.433549 -0.519903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460321 0.000000 3 C 2.499194 1.455242 0.000000 4 C 2.851433 2.453162 1.357177 0.000000 5 C 2.453237 2.850920 2.434560 1.445586 0.000000 6 C 1.455112 2.498703 2.826230 2.434754 1.357226 7 C 1.376917 2.454174 3.752890 4.217097 3.701044 8 C 2.454198 1.376544 2.469500 3.701762 4.217680 9 H 3.473530 2.180552 1.089775 2.137819 3.435942 10 H 3.939949 3.453137 2.139612 1.089488 2.178975 11 H 3.453144 3.939479 3.396935 2.178958 1.089521 12 H 2.180429 3.473163 3.915902 3.436055 2.137807 13 H 2.177645 2.820376 4.251369 4.943490 4.610514 14 H 2.809343 2.175335 3.445410 4.609456 4.937027 15 S 2.773467 2.774641 3.909770 4.731750 4.731313 16 O 3.273342 3.283221 3.994554 4.571063 4.564480 17 O 3.884803 3.884115 5.130962 6.063714 6.064369 18 H 3.439781 2.151479 2.721159 4.060986 4.860227 19 H 2.148278 3.435388 4.612942 4.851745 4.052760 6 7 8 9 10 6 C 0.000000 7 C 2.469140 0.000000 8 C 3.753361 2.826566 0.000000 9 H 3.915892 4.620677 2.684307 0.000000 10 H 3.397086 5.304919 4.602988 2.495484 0.000000 11 H 2.139594 4.602124 5.305648 4.307751 2.463274 12 H 1.089798 2.684190 4.621251 5.005472 4.307780 13 H 3.443281 1.086467 2.717521 4.963525 6.026827 14 H 4.241025 2.703976 1.086818 3.698430 5.559798 15 S 3.908824 2.358401 2.371520 4.407006 5.699943 16 O 3.979816 3.208203 3.240502 4.487933 5.407311 17 O 5.132569 3.095321 3.101161 5.514278 7.043521 18 H 4.620167 3.886920 1.083487 2.492326 4.788024 19 H 2.714933 1.083715 3.885093 5.551835 5.913187 11 12 13 14 15 11 H 0.000000 12 H 2.495305 0.000000 13 H 5.559021 3.691510 0.000000 14 H 6.020044 4.951007 2.181957 0.000000 15 S 5.699133 4.404736 2.478265 2.475527 0.000000 16 O 5.397472 4.463304 3.678727 3.689810 1.424560 17 O 7.044332 5.516351 2.734840 2.729030 1.427123 18 H 5.922406 5.558992 3.745833 1.798538 2.974000 19 H 4.779374 2.487889 1.798539 3.733561 2.949475 16 17 18 19 16 O 0.000000 17 O 2.560460 0.000000 18 H 3.637052 3.572944 0.000000 19 H 3.575945 3.562146 4.927150 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 0.663149 -0.720096 -0.654159 2 6 0 0.665392 0.740087 -0.634221 3 6 0 1.808187 1.413534 -0.035707 4 6 0 2.862095 0.715002 0.457507 5 6 0 2.860310 -0.730438 0.437055 6 6 0 1.804708 -1.412415 -0.075463 7 6 0 -0.486299 -1.396633 -0.996164 8 6 0 -0.477327 1.429805 -0.970905 9 1 0 1.791188 2.503036 -0.018268 10 1 0 3.729758 1.216810 0.884512 11 1 0 3.726470 -1.246225 0.850320 12 1 0 1.784315 -2.501966 -0.086533 13 1 0 -1.170344 -1.071737 -1.775225 14 1 0 -1.165755 1.110054 -1.748722 15 16 0 -1.814081 -0.002219 0.365694 16 8 0 -1.458296 -0.041541 1.744550 17 8 0 -3.124836 0.011560 -0.198588 18 1 0 -0.596866 2.479671 -0.731248 19 1 0 -0.609700 -2.447370 -0.761294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0071159 0.6975699 0.6514679 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 337.4709340480 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.009275 0.004795 -0.003375 Ang= 1.26 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) = 0.406721627041E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0001 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 0.001705723 -0.001035516 0.001206634 2 6 0.001839711 0.000414965 -0.000126632 3 6 -0.002167549 0.000611166 0.000243925 4 6 0.001464060 -0.001766919 -0.000504644 5 6 0.001464187 0.001711273 -0.000567854 6 6 -0.002074261 -0.000552364 0.000522967 7 6 0.000103312 -0.001546608 0.000414837 8 6 -0.000172041 0.002287424 0.000231648 9 1 -0.000061142 -0.000028632 0.000047957 10 1 0.000073555 -0.000087937 0.000049807 11 1 0.000058351 0.000085886 -0.000004788 12 1 -0.000106663 0.000034462 -0.000030852 13 1 -0.000063470 0.000185889 0.000100542 14 1 -0.000115031 -0.000644167 -0.000018639 15 16 -0.000236269 0.000214077 -0.000893713 16 8 -0.000707161 -0.000231485 -0.000447570 17 8 -0.000649271 -0.000027811 -0.000239915 18 1 -0.000197811 0.000256091 0.000282400 19 1 -0.000158229 0.000120204 -0.000266109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287424 RMS 0.000845849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001863444 RMS 0.000432486 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06267 0.00396 0.00559 0.00807 0.01054 Eigenvalues --- 0.01152 0.01248 0.01622 0.01716 0.02147 Eigenvalues --- 0.02253 0.02647 0.02736 0.02871 0.02957 Eigenvalues --- 0.03353 0.03475 0.03534 0.04199 0.04538 Eigenvalues --- 0.04823 0.05118 0.05162 0.06181 0.09954 Eigenvalues --- 0.10412 0.10593 0.10906 0.11420 0.11529 Eigenvalues --- 0.14962 0.15330 0.16046 0.25713 0.25768 Eigenvalues --- 0.26164 0.26304 0.27009 0.27043 0.27683 Eigenvalues --- 0.28121 0.31343 0.37375 0.40309 0.47138 Eigenvalues --- 0.50044 0.51335 0.51946 0.53506 0.54282 Eigenvalues --- 0.71014 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 0.62525 0.55147 0.21503 0.20868 -0.18000 D9 D12 A28 D10 D13 1 -0.16908 -0.16785 -0.13782 -0.09318 -0.09195 RFO step: Lambda0=2.601233728D-05 Lambda=-1.51611135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01432228 RMS(Int)= 0.00009526 Iteration 2 RMS(Cart)= 0.00011065 RMS(Int)= 0.00002611 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75961 -0.00108 0.00000 -0.00454 -0.00455 2.75506 R2 2.74976 0.00069 0.00000 0.00537 0.00536 2.75513 R3 2.60200 -0.00085 0.00000 -0.00389 -0.00389 2.59811 R4 2.75001 0.00066 0.00000 0.00638 0.00638 2.75638 R5 2.60129 -0.00155 0.00000 -0.00450 -0.00449 2.59680 R6 2.56469 -0.00186 0.00000 -0.00633 -0.00632 2.55837 R7 2.05938 0.00003 0.00000 0.00032 0.00032 2.05970 R8 2.73176 0.00091 0.00000 0.00561 0.00561 2.73738 R9 2.05883 0.00000 0.00000 0.00005 0.00005 2.05889 R10 2.56479 -0.00184 0.00000 -0.00649 -0.00649 2.55830 R11 2.05890 -0.00001 0.00000 0.00003 0.00003 2.05893 R12 2.05942 0.00003 0.00000 0.00029 0.00029 2.05971 R13 2.05312 -0.00017 0.00000 -0.00008 -0.00008 2.05304 R14 4.45673 -0.00140 0.00000 -0.01225 -0.01226 4.44447 R15 2.04793 0.00005 0.00000 0.00117 0.00117 2.04909 R16 2.05379 -0.00024 0.00000 -0.00261 -0.00261 2.05118 R17 4.48152 -0.00142 0.00000 0.02424 0.02424 4.50576 R18 2.04749 -0.00020 0.00000 0.00097 0.00097 2.04846 R19 2.69203 -0.00021 0.00000 -0.00103 -0.00103 2.69100 R20 2.69687 -0.00053 0.00000 -0.00196 -0.00196 2.69492 A1 2.05907 -0.00006 0.00000 0.00101 0.00102 2.06009 A2 2.08975 0.00017 0.00000 0.00018 0.00008 2.08982 A3 2.11756 -0.00006 0.00000 0.00072 0.00077 2.11832 A4 2.05958 -0.00006 0.00000 -0.00180 -0.00180 2.05777 A5 2.09023 0.00014 0.00000 0.00285 0.00274 2.09297 A6 2.11838 -0.00006 0.00000 -0.00330 -0.00328 2.11510 A7 2.11893 0.00002 0.00000 0.00097 0.00095 2.11988 A8 2.04540 0.00007 0.00000 -0.00150 -0.00150 2.04391 A9 2.11866 -0.00009 0.00000 0.00058 0.00059 2.11925 A10 2.10429 0.00006 0.00000 0.00019 0.00019 2.10448 A11 2.12211 -0.00014 0.00000 0.00060 0.00060 2.12271 A12 2.05677 0.00008 0.00000 -0.00079 -0.00079 2.05598 A13 2.10451 0.00004 0.00000 -0.00021 -0.00021 2.10429 A14 2.05670 0.00008 0.00000 -0.00055 -0.00055 2.05616 A15 2.12195 -0.00013 0.00000 0.00077 0.00077 2.12273 A16 2.11914 0.00001 0.00000 0.00010 0.00008 2.11923 A17 2.04537 0.00009 0.00000 -0.00086 -0.00085 2.04452 A18 2.11853 -0.00010 0.00000 0.00072 0.00072 2.11925 A19 2.16129 0.00014 0.00000 0.00413 0.00410 2.16539 A20 1.60686 -0.00047 0.00000 -0.00214 -0.00217 1.60469 A21 2.11486 -0.00005 0.00000 -0.00006 -0.00003 2.11483 A22 1.45331 0.00030 0.00000 0.00577 0.00579 1.45911 A23 1.95374 -0.00010 0.00000 -0.00735 -0.00738 1.94636 A24 1.96493 0.00031 0.00000 0.00714 0.00714 1.97207 A25 2.15732 0.00037 0.00000 0.01322 0.01317 2.17049 A26 1.59832 -0.00026 0.00000 -0.00124 -0.00127 1.59704 A27 2.12115 -0.00024 0.00000 -0.00857 -0.00856 2.11259 A28 1.43907 0.00038 0.00000 -0.00595 -0.00587 1.43320 A29 1.95357 -0.00013 0.00000 -0.00054 -0.00058 1.95299 A30 1.98041 0.00002 0.00000 -0.00085 -0.00088 1.97952 A31 1.28098 0.00003 0.00000 -0.00264 -0.00269 1.27829 A32 1.98449 -0.00026 0.00000 -0.00694 -0.00702 1.97747 A33 1.86971 -0.00008 0.00000 -0.00080 -0.00077 1.86894 A34 2.00580 -0.00042 0.00000 -0.01524 -0.01530 1.99050 A35 1.86401 -0.00010 0.00000 0.00706 0.00710 1.87110 A36 2.22985 0.00056 0.00000 0.01163 0.01166 2.24150 D1 -0.00112 -0.00005 0.00000 0.00276 0.00276 0.00164 D2 -2.96007 -0.00015 0.00000 0.01669 0.01670 -2.94337 D3 2.94716 0.00022 0.00000 0.01371 0.01373 2.96089 D4 -0.01180 0.00012 0.00000 0.02765 0.02767 0.01588 D5 -0.03041 0.00017 0.00000 0.00297 0.00297 -0.02744 D6 3.12926 0.00014 0.00000 0.00550 0.00550 3.13476 D7 -2.97545 -0.00013 0.00000 -0.00810 -0.00810 -2.98355 D8 0.18423 -0.00017 0.00000 -0.00557 -0.00558 0.17865 D9 0.67218 -0.00023 0.00000 -0.01832 -0.01834 0.65384 D10 -0.78133 -0.00027 0.00000 -0.02366 -0.02368 -0.80502 D11 -2.84247 -0.00029 0.00000 -0.03088 -0.03089 -2.87336 D12 -2.66936 0.00005 0.00000 -0.00696 -0.00697 -2.67633 D13 2.16031 0.00002 0.00000 -0.01231 -0.01232 2.14799 D14 0.09917 -0.00001 0.00000 -0.01952 -0.01952 0.07965 D15 0.03205 -0.00009 0.00000 -0.00602 -0.00603 0.02603 D16 -3.13041 -0.00001 0.00000 -0.00357 -0.00358 -3.13399 D17 2.98791 0.00002 0.00000 -0.01951 -0.01949 2.96842 D18 -0.17455 0.00011 0.00000 -0.01706 -0.01704 -0.19159 D19 -0.64061 -0.00014 0.00000 -0.01023 -0.01019 -0.65080 D20 0.79026 0.00012 0.00000 -0.01908 -0.01907 0.77119 D21 2.86664 -0.00013 0.00000 -0.02420 -0.02418 2.84245 D22 2.68992 -0.00024 0.00000 0.00400 0.00404 2.69396 D23 -2.16239 0.00002 0.00000 -0.00485 -0.00485 -2.16724 D24 -0.08602 -0.00023 0.00000 -0.00997 -0.00996 -0.09597 D25 -0.03220 0.00013 0.00000 0.00356 0.00357 -0.02862 D26 3.11557 0.00010 0.00000 0.00422 0.00422 3.11979 D27 3.13114 0.00004 0.00000 0.00103 0.00104 3.13218 D28 -0.00428 0.00001 0.00000 0.00169 0.00169 -0.00259 D29 -0.00017 -0.00002 0.00000 0.00236 0.00236 0.00219 D30 -3.13492 -0.00007 0.00000 -0.00040 -0.00040 -3.13532 D31 3.13547 0.00001 0.00000 0.00174 0.00174 3.13722 D32 0.00073 -0.00003 0.00000 -0.00102 -0.00102 -0.00029 D33 0.03186 -0.00013 0.00000 -0.00564 -0.00565 0.02622 D34 -3.12857 -0.00010 0.00000 -0.00829 -0.00830 -3.13687 D35 -3.11683 -0.00008 0.00000 -0.00278 -0.00278 -3.11962 D36 0.00592 -0.00005 0.00000 -0.00544 -0.00544 0.00049 D37 0.87080 0.00007 0.00000 0.00553 0.00548 0.87628 D38 -1.05687 0.00049 0.00000 0.02221 0.02216 -1.03471 D39 2.66721 -0.00001 0.00000 0.01264 0.01261 2.67983 D40 -1.29046 -0.00012 0.00000 0.00132 0.00131 -1.28915 D41 3.06506 0.00030 0.00000 0.01800 0.01799 3.08305 D42 0.50596 -0.00020 0.00000 0.00843 0.00844 0.51440 D43 3.05538 -0.00013 0.00000 0.00673 0.00670 3.06208 D44 1.12771 0.00028 0.00000 0.02341 0.02338 1.15110 D45 -1.43139 -0.00021 0.00000 0.01384 0.01383 -1.41756 D46 -0.87434 -0.00020 0.00000 0.00435 0.00435 -0.86999 D47 1.02640 -0.00042 0.00000 -0.00203 -0.00199 1.02441 D48 -2.67820 -0.00015 0.00000 0.00750 0.00751 -2.67070 D49 1.28466 0.00019 0.00000 0.01821 0.01820 1.30286 D50 -3.09778 -0.00003 0.00000 0.01183 0.01186 -3.08593 D51 -0.51920 0.00024 0.00000 0.02136 0.02135 -0.49785 D52 -3.06672 0.00020 0.00000 0.01513 0.01513 -3.05159 D53 -1.16598 -0.00001 0.00000 0.00876 0.00879 -1.15719 D54 1.41260 0.00026 0.00000 0.01828 0.01829 1.43089 Item Value Threshold Converged? Maximum Force 0.001863 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.053386 0.001800 NO RMS Displacement 0.014322 0.001200 NO Predicted change in Energy=-6.372279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794659 0.711608 -0.462150 2 6 0 -0.811319 -0.745848 -0.429546 3 6 0 -2.000494 -1.403174 0.100875 4 6 0 -3.072006 -0.691676 0.523357 5 6 0 -3.053549 0.756440 0.492741 6 6 0 -1.965366 1.421651 0.038752 7 6 0 0.375202 1.373988 -0.750104 8 6 0 0.344414 -1.449995 -0.667853 9 1 0 -1.996154 -2.492822 0.125976 10 1 0 -3.969343 -1.180521 0.901329 11 1 0 -3.937979 1.283697 0.848943 12 1 0 -1.934719 2.510885 0.013641 13 1 0 1.105675 1.030872 -1.477424 14 1 0 1.098313 -1.162420 -1.393878 15 16 0 1.601045 0.017557 0.729388 16 8 0 1.132613 0.082610 2.072577 17 8 0 2.947616 -0.003479 0.260311 18 1 0 0.431670 -2.493060 -0.385969 19 1 0 0.485914 2.432846 -0.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457916 0.000000 3 C 2.498668 1.458616 0.000000 4 C 2.850744 2.453907 1.353831 0.000000 5 C 2.452837 2.852205 2.434423 1.448557 0.000000 6 C 1.457950 2.499836 2.825727 2.434266 1.353793 7 C 1.374860 2.450366 3.752430 4.215675 3.698968 8 C 2.452005 1.374167 2.468143 3.696749 4.214438 9 H 3.472442 2.182740 1.089945 2.135297 3.436612 10 H 3.939270 3.454458 2.136976 1.089516 2.181155 11 H 3.453507 3.940759 3.395987 2.181288 1.089539 12 H 2.182547 3.473435 3.915584 3.436514 2.135274 13 H 2.178068 2.815963 4.250164 4.941995 4.610424 14 H 2.821957 2.179488 3.448892 4.613995 4.947657 15 S 2.764212 2.783059 3.922320 4.731053 4.718813 16 O 3.245744 3.275031 3.988925 4.547353 4.524807 17 O 3.877875 3.893149 5.144741 6.064541 6.053551 18 H 3.432140 2.144684 2.709297 4.043217 4.845424 19 H 2.146923 3.435125 4.616661 4.854006 4.051375 6 7 8 9 10 6 C 0.000000 7 C 2.470389 0.000000 8 C 3.752429 2.825349 0.000000 9 H 3.915566 4.619856 2.682519 0.000000 10 H 3.395772 5.303566 4.598200 2.493347 0.000000 11 H 2.136971 4.600938 5.302135 4.307605 2.464974 12 H 1.089954 2.685437 4.620330 5.005344 4.307454 13 H 3.447142 1.086423 2.718386 4.960711 6.025324 14 H 4.256287 2.714904 1.085439 3.695356 5.563222 15 S 3.894579 2.351913 2.384348 4.427861 5.700366 16 O 3.940424 3.195130 3.237297 4.495696 5.384912 17 O 5.120300 3.087987 3.119384 5.536762 7.045612 18 H 4.609895 3.884565 1.084000 2.481213 4.769572 19 H 2.715007 1.084334 3.887382 5.556273 5.915712 11 12 13 14 15 11 H 0.000000 12 H 2.493346 0.000000 13 H 5.560067 3.695633 0.000000 14 H 6.031416 4.967249 2.194894 0.000000 15 S 5.683150 4.385271 2.478350 2.480594 0.000000 16 O 5.352643 4.420888 3.674565 3.683420 1.424014 17 O 7.029561 5.497277 2.735388 2.738504 1.426089 18 H 5.906161 5.549680 3.750153 1.797469 2.985742 19 H 4.778344 2.485333 1.794521 3.744690 2.949490 16 17 18 19 16 O 0.000000 17 O 2.566311 0.000000 18 H 3.629028 3.598009 0.000000 19 H 3.576312 3.555713 4.928749 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 0.652618 -0.704835 -0.665472 2 6 0 0.668746 0.752617 -0.632415 3 6 0 1.822005 1.408905 -0.026742 4 6 0 2.863293 0.696449 0.464156 5 6 0 2.845255 -0.751660 0.432964 6 6 0 1.787846 -1.415908 -0.089927 7 6 0 -0.496991 -1.366090 -1.027936 8 6 0 -0.468461 1.457896 -0.944943 9 1 0 1.817255 2.498568 -0.002386 10 1 0 3.734956 1.184500 0.898961 11 1 0 3.704323 -1.279706 0.845599 12 1 0 1.757683 -2.505120 -0.116547 13 1 0 -1.178718 -1.022517 -1.800930 14 1 0 -1.174342 1.170803 -1.717916 15 16 0 -1.814101 -0.007680 0.369004 16 8 0 -1.433237 -0.072632 1.739602 17 8 0 -3.127634 0.014589 -0.185850 18 1 0 -0.572548 2.501180 -0.669662 19 1 0 -0.621892 -2.424735 -0.829316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057335 0.6995055 0.6532270 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 337.6116209560 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009025 -0.000979 0.001903 Ang= -1.06 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) = 0.405148008605E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0001 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 -0.000166090 0.001056344 -0.000175920 2 6 0.000456037 -0.001159910 0.002059987 3 6 0.000890862 -0.000510986 -0.000875620 4 6 -0.000726936 0.000741545 0.000456446 5 6 -0.000986721 -0.000820664 0.000312403 6 6 0.001130441 0.000473192 -0.000962828 7 6 0.000053578 0.000732717 -0.000786294 8 6 0.000118844 0.000264083 0.000068929 9 1 0.000049771 -0.000008308 -0.000029499 10 1 -0.000060706 0.000065359 0.000021194 11 1 -0.000048553 -0.000072182 0.000057888 12 1 0.000149107 0.000007050 0.000098392 13 1 -0.000032549 -0.000244693 0.000126329 14 1 -0.000149796 0.000026461 -0.000023816 15 16 -0.000429361 -0.000207408 -0.000288755 16 8 -0.000102400 -0.000102333 -0.000104910 17 8 -0.000253695 -0.000049816 -0.000023180 18 1 0.000063637 -0.000086226 -0.000334643 19 1 0.000044529 -0.000104225 0.000403898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002059987 RMS 0.000535813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284388 RMS 0.000252695 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05999 0.00350 0.00528 0.00995 0.01058 Eigenvalues --- 0.01157 0.01248 0.01620 0.01903 0.02248 Eigenvalues --- 0.02464 0.02674 0.02747 0.02939 0.02969 Eigenvalues --- 0.03372 0.03477 0.03607 0.04195 0.04531 Eigenvalues --- 0.04713 0.05116 0.05178 0.06098 0.09953 Eigenvalues --- 0.10415 0.10603 0.10906 0.11420 0.11529 Eigenvalues --- 0.14958 0.15329 0.16044 0.25713 0.25769 Eigenvalues --- 0.26164 0.26315 0.27011 0.27041 0.27686 Eigenvalues --- 0.28121 0.31687 0.37355 0.40315 0.47152 Eigenvalues --- 0.50044 0.51336 0.51945 0.53510 0.54288 Eigenvalues --- 0.71169 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.60226 -0.56889 -0.22748 -0.21428 0.17856 D12 D9 A28 A22 D13 1 0.17667 0.17220 0.12854 0.09154 0.08494 RFO step: Lambda0=5.727155266D-06 Lambda=-6.98664036D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00695344 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75506 0.00112 0.00000 0.00221 0.00221 2.75727 R2 2.75513 -0.00044 0.00000 -0.00176 -0.00176 2.75337 R3 2.59811 -0.00006 0.00000 0.00034 0.00035 2.59846 R4 2.75638 -0.00031 0.00000 -0.00216 -0.00216 2.75422 R5 2.59680 -0.00024 0.00000 -0.00039 -0.00040 2.59640 R6 2.55837 0.00107 0.00000 0.00221 0.00221 2.56058 R7 2.05970 0.00001 0.00000 -0.00004 -0.00004 2.05966 R8 2.73738 -0.00024 0.00000 -0.00146 -0.00146 2.73592 R9 2.05889 0.00003 0.00000 0.00002 0.00002 2.05890 R10 2.55830 0.00128 0.00000 0.00257 0.00257 2.56087 R11 2.05893 0.00002 0.00000 -0.00002 -0.00002 2.05891 R12 2.05971 0.00001 0.00000 -0.00003 -0.00003 2.05969 R13 2.05304 -0.00003 0.00000 -0.00070 -0.00070 2.05234 R14 4.44447 -0.00009 0.00000 0.01846 0.01846 4.46293 R15 2.04909 -0.00002 0.00000 -0.00084 -0.00084 2.04825 R16 2.05118 -0.00008 0.00000 0.00045 0.00045 2.05163 R17 4.50576 -0.00060 0.00000 -0.01315 -0.01315 4.49261 R18 2.04846 0.00000 0.00000 -0.00004 -0.00004 2.04842 R19 2.69100 -0.00007 0.00000 -0.00010 -0.00010 2.69089 R20 2.69492 -0.00023 0.00000 -0.00030 -0.00030 2.69462 A1 2.06009 0.00000 0.00000 -0.00069 -0.00068 2.05941 A2 2.08982 0.00010 0.00000 0.00042 0.00041 2.09023 A3 2.11832 -0.00011 0.00000 -0.00026 -0.00025 2.11807 A4 2.05777 0.00008 0.00000 0.00100 0.00099 2.05876 A5 2.09297 0.00003 0.00000 -0.00135 -0.00140 2.09157 A6 2.11510 -0.00006 0.00000 0.00238 0.00237 2.11747 A7 2.11988 -0.00004 0.00000 -0.00041 -0.00040 2.11948 A8 2.04391 -0.00004 0.00000 0.00038 0.00038 2.04428 A9 2.11925 0.00008 0.00000 0.00003 0.00003 2.11928 A10 2.10448 -0.00001 0.00000 -0.00006 -0.00006 2.10442 A11 2.12271 0.00009 0.00000 0.00011 0.00011 2.12282 A12 2.05598 -0.00009 0.00000 -0.00004 -0.00004 2.05593 A13 2.10429 0.00001 0.00000 0.00013 0.00013 2.10442 A14 2.05616 -0.00010 0.00000 -0.00015 -0.00015 2.05601 A15 2.12273 0.00009 0.00000 0.00002 0.00002 2.12275 A16 2.11923 -0.00003 0.00000 0.00008 0.00008 2.11931 A17 2.04452 -0.00008 0.00000 -0.00006 -0.00007 2.04445 A18 2.11925 0.00012 0.00000 0.00002 0.00002 2.11927 A19 2.16539 -0.00005 0.00000 -0.00189 -0.00195 2.16344 A20 1.60469 -0.00046 0.00000 -0.00456 -0.00456 1.60013 A21 2.11483 0.00008 0.00000 0.00099 0.00097 2.11580 A22 1.45911 -0.00003 0.00000 -0.00792 -0.00793 1.45117 A23 1.94636 0.00012 0.00000 0.00571 0.00569 1.95205 A24 1.97207 0.00011 0.00000 -0.00126 -0.00126 1.97081 A25 2.17049 -0.00002 0.00000 -0.00273 -0.00274 2.16775 A26 1.59704 -0.00037 0.00000 -0.00178 -0.00181 1.59523 A27 2.11259 0.00008 0.00000 0.00257 0.00258 2.11517 A28 1.43320 0.00021 0.00000 0.00385 0.00386 1.43707 A29 1.95299 -0.00008 0.00000 -0.00093 -0.00093 1.95206 A30 1.97952 0.00024 0.00000 0.00060 0.00061 1.98014 A31 1.27829 0.00047 0.00000 -0.00085 -0.00088 1.27741 A32 1.97747 0.00003 0.00000 0.00372 0.00372 1.98118 A33 1.86894 -0.00026 0.00000 -0.00331 -0.00330 1.86564 A34 1.99050 -0.00015 0.00000 -0.00122 -0.00122 1.98928 A35 1.87110 -0.00018 0.00000 -0.00091 -0.00090 1.87020 A36 2.24150 0.00019 0.00000 0.00139 0.00138 2.24289 D1 0.00164 0.00011 0.00000 0.00150 0.00150 0.00315 D2 -2.94337 -0.00021 0.00000 -0.01008 -0.01007 -2.95343 D3 2.96089 0.00007 0.00000 -0.00170 -0.00170 2.95919 D4 0.01588 -0.00026 0.00000 -0.01328 -0.01327 0.00260 D5 -0.02744 -0.00001 0.00000 -0.00034 -0.00034 -0.02778 D6 3.13476 -0.00010 0.00000 -0.00229 -0.00229 3.13247 D7 -2.98355 0.00001 0.00000 0.00284 0.00285 -2.98071 D8 0.17865 -0.00008 0.00000 0.00090 0.00090 0.17955 D9 0.65384 -0.00013 0.00000 -0.00427 -0.00427 0.64957 D10 -0.80502 0.00022 0.00000 0.00830 0.00829 -0.79672 D11 -2.87336 0.00038 0.00000 0.01270 0.01270 -2.86066 D12 -2.67633 -0.00016 0.00000 -0.00763 -0.00763 -2.68396 D13 2.14799 0.00019 0.00000 0.00494 0.00494 2.15293 D14 0.07965 0.00035 0.00000 0.00934 0.00934 0.08900 D15 0.02603 -0.00017 0.00000 -0.00274 -0.00274 0.02329 D16 -3.13399 -0.00013 0.00000 -0.00223 -0.00223 -3.13622 D17 2.96842 0.00017 0.00000 0.00855 0.00856 2.97698 D18 -0.19159 0.00021 0.00000 0.00906 0.00907 -0.18253 D19 -0.65080 0.00022 0.00000 0.01178 0.01179 -0.63901 D20 0.77119 0.00023 0.00000 0.01544 0.01544 0.78663 D21 2.84245 0.00029 0.00000 0.01585 0.01585 2.85830 D22 2.69396 -0.00013 0.00000 -0.00001 0.00000 2.69396 D23 -2.16724 -0.00013 0.00000 0.00365 0.00365 -2.16359 D24 -0.09597 -0.00006 0.00000 0.00406 0.00406 -0.09191 D25 -0.02862 0.00012 0.00000 0.00271 0.00271 -0.02591 D26 3.11979 0.00006 0.00000 0.00109 0.00109 3.12088 D27 3.13218 0.00008 0.00000 0.00218 0.00218 3.13437 D28 -0.00259 0.00002 0.00000 0.00056 0.00056 -0.00203 D29 0.00219 -0.00001 0.00000 -0.00144 -0.00144 0.00075 D30 -3.13532 0.00000 0.00000 -0.00094 -0.00094 -3.13626 D31 3.13722 0.00004 0.00000 0.00012 0.00012 3.13734 D32 -0.00029 0.00005 0.00000 0.00062 0.00062 0.00033 D33 0.02622 -0.00004 0.00000 0.00025 0.00025 0.02647 D34 -3.13687 0.00005 0.00000 0.00228 0.00228 -3.13458 D35 -3.11962 -0.00005 0.00000 -0.00026 -0.00026 -3.11988 D36 0.00049 0.00004 0.00000 0.00176 0.00177 0.00225 D37 0.87628 0.00009 0.00000 0.00159 0.00159 0.87787 D38 -1.03471 0.00009 0.00000 0.00386 0.00387 -1.03084 D39 2.67983 0.00007 0.00000 0.00119 0.00119 2.68102 D40 -1.28915 0.00008 0.00000 0.00270 0.00269 -1.28646 D41 3.08305 0.00008 0.00000 0.00497 0.00497 3.08802 D42 0.51440 0.00006 0.00000 0.00231 0.00229 0.51669 D43 3.06208 -0.00004 0.00000 -0.00020 -0.00020 3.06188 D44 1.15110 -0.00004 0.00000 0.00207 0.00207 1.15317 D45 -1.41756 -0.00006 0.00000 -0.00060 -0.00060 -1.41816 D46 -0.86999 -0.00024 0.00000 -0.00687 -0.00686 -0.87685 D47 1.02441 -0.00001 0.00000 -0.00286 -0.00286 1.02155 D48 -2.67070 -0.00012 0.00000 -0.00332 -0.00331 -2.67401 D49 1.30286 -0.00022 0.00000 -0.00961 -0.00960 1.29326 D50 -3.08593 0.00002 0.00000 -0.00560 -0.00560 -3.09153 D51 -0.49785 -0.00009 0.00000 -0.00606 -0.00606 -0.50390 D52 -3.05159 -0.00021 0.00000 -0.00903 -0.00902 -3.06060 D53 -1.15719 0.00002 0.00000 -0.00502 -0.00502 -1.16221 D54 1.43089 -0.00009 0.00000 -0.00548 -0.00547 1.42542 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.032331 0.001800 NO RMS Displacement 0.006958 0.001200 NO Predicted change in Energy=-3.216727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795608 0.713931 -0.464873 2 6 0 -0.809200 -0.744513 -0.423779 3 6 0 -1.996165 -1.402075 0.108153 4 6 0 -3.069869 -0.690361 0.528446 5 6 0 -3.055053 0.756834 0.489841 6 6 0 -1.967450 1.423074 0.031928 7 6 0 0.373584 1.377772 -0.753061 8 6 0 0.346152 -1.446135 -0.670049 9 1 0 -1.989772 -2.491589 0.137342 10 1 0 -3.966115 -1.179323 0.908868 11 1 0 -3.940748 1.283690 0.843444 12 1 0 -1.938838 2.512248 0.002802 13 1 0 1.107532 1.028850 -1.473538 14 1 0 1.095227 -1.151962 -1.398774 15 16 0 1.598045 0.009410 0.732137 16 8 0 1.127669 0.065501 2.074992 17 8 0 2.944502 -0.009911 0.263146 18 1 0 0.437043 -2.491386 -0.397654 19 1 0 0.485936 2.435105 -0.542732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459087 0.000000 3 C 2.499435 1.457472 0.000000 4 C 2.851487 2.453628 1.354999 0.000000 5 C 2.453245 2.851772 2.434711 1.447785 0.000000 6 C 1.457020 2.499529 2.826323 2.434844 1.355153 7 C 1.375045 2.451836 3.752992 4.216255 3.699449 8 C 2.451856 1.373957 2.468600 3.698213 4.215045 9 H 3.473334 2.181944 1.089924 2.136351 3.436762 10 H 3.940012 3.454146 2.138099 1.089524 2.180441 11 H 3.453726 3.940312 3.396379 2.180489 1.089526 12 H 2.181660 3.473406 3.916160 3.436893 2.136497 13 H 2.176815 2.814369 4.247832 4.941083 4.610419 14 H 2.815845 2.177951 3.448200 4.612513 4.943196 15 S 2.767446 2.774774 3.911520 4.724466 4.718969 16 O 3.251211 3.263655 3.972477 4.536789 4.526125 17 O 3.878451 3.886102 5.135400 6.058552 6.052599 18 H 3.434823 2.146012 2.713474 4.049665 4.851115 19 H 2.147291 3.435331 4.616105 4.853834 4.052333 6 7 8 9 10 6 C 0.000000 7 C 2.469555 0.000000 8 C 3.752051 2.825260 0.000000 9 H 3.916146 4.620630 2.683540 0.000000 10 H 3.396492 5.304124 4.599980 2.494640 0.000000 11 H 2.138198 4.601211 5.302840 4.307856 2.464012 12 H 1.089939 2.684336 4.619816 5.005904 4.307958 13 H 3.446354 1.086054 2.711244 4.957995 6.024432 14 H 4.249436 2.708739 1.085676 3.697494 5.562656 15 S 3.898909 2.361680 2.377388 4.413752 5.692468 16 O 3.949288 3.207582 3.229715 4.473436 5.371784 17 O 5.121932 3.093212 3.112076 5.524637 7.038545 18 H 4.614014 3.885966 1.083979 2.485085 4.776643 19 H 2.715427 1.083889 3.885843 5.555533 5.915403 11 12 13 14 15 11 H 0.000000 12 H 2.494729 0.000000 13 H 5.560439 3.696001 0.000000 14 H 6.026689 4.959476 2.182128 0.000000 15 S 5.684576 4.393822 2.478883 2.478385 0.000000 16 O 5.356262 4.436666 3.677025 3.681076 1.423959 17 O 7.029710 5.502370 2.733048 2.736070 1.425929 18 H 5.912409 5.553515 3.741543 1.797082 2.979654 19 H 4.779411 2.486582 1.797314 3.737793 2.957376 16 17 18 19 16 O 0.000000 17 O 2.566974 0.000000 18 H 3.623343 3.589113 0.000000 19 H 3.588777 3.559788 4.928870 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 0.655357 -0.717766 -0.657809 2 6 0 0.662929 0.741186 -0.639442 3 6 0 1.811585 1.411086 -0.042747 4 6 0 2.857557 0.709737 0.457328 5 6 0 2.848578 -0.737931 0.441184 6 6 0 1.794319 -1.414999 -0.075109 7 6 0 -0.491278 -1.390000 -1.010053 8 6 0 -0.475727 1.434947 -0.970980 9 1 0 1.800827 2.500900 -0.031599 10 1 0 3.726265 1.207678 0.886820 11 1 0 3.710813 -1.256135 0.859612 12 1 0 1.770142 -2.504587 -0.088457 13 1 0 -1.178002 -1.055049 -1.781889 14 1 0 -1.175541 1.126706 -1.741654 15 16 0 -1.812156 -0.002217 0.370843 16 8 0 -1.429287 -0.035332 1.741964 17 8 0 -3.125585 0.005147 -0.184248 18 1 0 -0.586400 2.484099 -0.721900 19 1 0 -0.614547 -2.444214 -0.790387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0035901 0.7001668 0.6541325 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 337.6455013489 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008338 -0.000194 -0.001136 Ang= 0.96 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) = 0.401310113443E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 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 0.000771360 0.000788348 0.000337018 2 6 0.000393693 -0.000534742 0.000532637 3 6 -0.000323534 -0.000074049 -0.000116069 4 6 0.000153055 -0.000209527 -0.000051878 5 6 0.000207480 0.000255333 -0.000102869 6 6 -0.000445244 0.000050149 -0.000144841 7 6 -0.000564088 -0.000193047 -0.000231656 8 6 -0.000015648 -0.000022495 -0.000067472 9 1 0.000007748 0.000011800 0.000030022 10 1 0.000007420 -0.000001772 0.000003821 11 1 0.000016432 0.000001114 0.000019828 12 1 0.000007751 -0.000009839 0.000049041 13 1 0.000106485 0.000082872 0.000006233 14 1 -0.000046657 -0.000090000 -0.000098518 15 16 -0.000019723 0.000085750 0.000050186 16 8 -0.000100756 -0.000095166 -0.000126475 17 8 -0.000148150 -0.000093074 -0.000004622 18 1 0.000024157 0.000024124 -0.000068664 19 1 -0.000031782 0.000024219 -0.000015722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788348 RMS 0.000234326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666186 RMS 0.000120293 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05950 0.00297 0.00471 0.00975 0.01050 Eigenvalues --- 0.01169 0.01248 0.01561 0.01904 0.02164 Eigenvalues --- 0.02284 0.02624 0.02738 0.02892 0.02960 Eigenvalues --- 0.03333 0.03476 0.03674 0.04135 0.04398 Eigenvalues --- 0.04581 0.05118 0.05173 0.06027 0.09941 Eigenvalues --- 0.10223 0.10491 0.10906 0.11422 0.11528 Eigenvalues --- 0.14963 0.15327 0.16061 0.25713 0.25771 Eigenvalues --- 0.26165 0.26316 0.27010 0.27035 0.27692 Eigenvalues --- 0.28121 0.32081 0.37324 0.40070 0.47184 Eigenvalues --- 0.50043 0.51319 0.51949 0.53481 0.54291 Eigenvalues --- 0.71393 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 A31 1 -0.61438 -0.56255 -0.22751 -0.21308 0.17183 D9 D12 A28 D53 A22 1 0.16780 0.16677 0.12561 0.08701 0.08641 RFO step: Lambda0=2.703307841D-08 Lambda=-2.14832580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538685 RMS(Int)= 0.00001938 Iteration 2 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75727 0.00067 0.00000 0.00150 0.00151 2.75878 R2 2.75337 0.00016 0.00000 0.00024 0.00024 2.75361 R3 2.59846 -0.00052 0.00000 -0.00207 -0.00206 2.59640 R4 2.75422 0.00011 0.00000 -0.00029 -0.00029 2.75393 R5 2.59640 -0.00012 0.00000 0.00114 0.00114 2.59754 R6 2.56058 -0.00015 0.00000 -0.00014 -0.00014 2.56044 R7 2.05966 -0.00001 0.00000 -0.00002 -0.00002 2.05963 R8 2.73592 0.00020 0.00000 0.00029 0.00028 2.73620 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56087 -0.00023 0.00000 -0.00051 -0.00051 2.56035 R11 2.05891 -0.00001 0.00000 0.00002 0.00002 2.05892 R12 2.05969 -0.00001 0.00000 -0.00004 -0.00004 2.05965 R13 2.05234 0.00004 0.00000 -0.00015 -0.00015 2.05220 R14 4.46293 0.00004 0.00000 0.01502 0.01502 4.47795 R15 2.04825 0.00002 0.00000 -0.00010 -0.00010 2.04815 R16 2.05163 0.00001 0.00000 0.00021 0.00021 2.05183 R17 4.49261 -0.00014 0.00000 -0.01230 -0.01230 4.48031 R18 2.04842 -0.00004 0.00000 -0.00006 -0.00006 2.04836 R19 2.69089 -0.00009 0.00000 -0.00040 -0.00040 2.69050 R20 2.69462 -0.00014 0.00000 -0.00076 -0.00076 2.69386 A1 2.05941 -0.00007 0.00000 -0.00012 -0.00013 2.05927 A2 2.09023 0.00012 0.00000 0.00047 0.00047 2.09070 A3 2.11807 -0.00003 0.00000 0.00073 0.00072 2.11879 A4 2.05876 -0.00007 0.00000 -0.00004 -0.00004 2.05872 A5 2.09157 0.00008 0.00000 0.00086 0.00085 2.09242 A6 2.11747 0.00000 0.00000 0.00025 0.00024 2.11771 A7 2.11948 -0.00004 0.00000 -0.00012 -0.00012 2.11935 A8 2.04428 0.00002 0.00000 0.00007 0.00007 2.04435 A9 2.11928 0.00001 0.00000 0.00008 0.00008 2.11936 A10 2.10442 0.00010 0.00000 0.00028 0.00028 2.10470 A11 2.12282 -0.00006 0.00000 -0.00001 -0.00001 2.12281 A12 2.05593 -0.00005 0.00000 -0.00027 -0.00026 2.05567 A13 2.10442 0.00010 0.00000 0.00023 0.00022 2.10465 A14 2.05601 -0.00005 0.00000 -0.00031 -0.00031 2.05569 A15 2.12275 -0.00005 0.00000 0.00009 0.00009 2.12284 A16 2.11931 -0.00002 0.00000 -0.00010 -0.00010 2.11921 A17 2.04445 0.00002 0.00000 -0.00009 -0.00010 2.04436 A18 2.11927 0.00000 0.00000 0.00023 0.00022 2.11950 A19 2.16344 0.00011 0.00000 0.00205 0.00202 2.16546 A20 1.60013 -0.00027 0.00000 -0.00679 -0.00678 1.59334 A21 2.11580 -0.00002 0.00000 0.00109 0.00109 2.11689 A22 1.45117 0.00007 0.00000 -0.00389 -0.00388 1.44729 A23 1.95205 -0.00005 0.00000 -0.00057 -0.00057 1.95148 A24 1.97081 0.00017 0.00000 0.00414 0.00414 1.97495 A25 2.16775 0.00000 0.00000 -0.00094 -0.00094 2.16681 A26 1.59523 -0.00032 0.00000 -0.00251 -0.00252 1.59272 A27 2.11517 0.00007 0.00000 0.00088 0.00088 2.11605 A28 1.43707 0.00021 0.00000 0.00683 0.00683 1.44390 A29 1.95206 -0.00007 0.00000 -0.00098 -0.00098 1.95108 A30 1.98014 0.00013 0.00000 -0.00105 -0.00105 1.97909 A31 1.27741 0.00024 0.00000 0.00070 0.00068 1.27810 A32 1.98118 -0.00007 0.00000 0.00050 0.00049 1.98168 A33 1.86564 -0.00003 0.00000 -0.00036 -0.00035 1.86528 A34 1.98928 -0.00013 0.00000 -0.00911 -0.00910 1.98018 A35 1.87020 -0.00010 0.00000 0.00337 0.00337 1.87357 A36 2.24289 0.00013 0.00000 0.00354 0.00354 2.24642 D1 0.00315 -0.00001 0.00000 -0.00046 -0.00046 0.00269 D2 -2.95343 -0.00013 0.00000 -0.00685 -0.00685 -2.96029 D3 2.95919 0.00008 0.00000 0.00600 0.00601 2.96519 D4 0.00260 -0.00004 0.00000 -0.00039 -0.00039 0.00221 D5 -0.02778 0.00005 0.00000 0.00292 0.00292 -0.02486 D6 3.13247 0.00001 0.00000 0.00088 0.00088 3.13336 D7 -2.98071 -0.00006 0.00000 -0.00362 -0.00362 -2.98433 D8 0.17955 -0.00010 0.00000 -0.00566 -0.00566 0.17389 D9 0.64957 -0.00009 0.00000 -0.00902 -0.00903 0.64055 D10 -0.79672 0.00001 0.00000 0.00038 0.00038 -0.79634 D11 -2.86066 0.00000 0.00000 -0.00030 -0.00030 -2.86096 D12 -2.68396 0.00000 0.00000 -0.00243 -0.00243 -2.68639 D13 2.15293 0.00010 0.00000 0.00697 0.00698 2.15990 D14 0.08900 0.00009 0.00000 0.00629 0.00629 0.09529 D15 0.02329 -0.00004 0.00000 -0.00230 -0.00230 0.02098 D16 -3.13622 -0.00002 0.00000 -0.00088 -0.00088 -3.13710 D17 2.97698 0.00009 0.00000 0.00426 0.00426 2.98124 D18 -0.18253 0.00011 0.00000 0.00568 0.00568 -0.17685 D19 -0.63901 0.00004 0.00000 -0.00022 -0.00022 -0.63923 D20 0.78663 0.00008 0.00000 0.00640 0.00641 0.79304 D21 2.85830 0.00004 0.00000 0.00367 0.00367 2.86197 D22 2.69396 -0.00008 0.00000 -0.00681 -0.00681 2.68715 D23 -2.16359 -0.00004 0.00000 -0.00019 -0.00018 -2.16377 D24 -0.09191 -0.00008 0.00000 -0.00292 -0.00292 -0.09483 D25 -0.02591 0.00004 0.00000 0.00268 0.00268 -0.02323 D26 3.12088 0.00003 0.00000 0.00177 0.00177 3.12265 D27 3.13437 0.00002 0.00000 0.00120 0.00120 3.13557 D28 -0.00203 0.00001 0.00000 0.00029 0.00029 -0.00174 D29 0.00075 0.00000 0.00000 -0.00018 -0.00018 0.00057 D30 -3.13626 -0.00001 0.00000 -0.00069 -0.00069 -3.13695 D31 3.13734 0.00001 0.00000 0.00070 0.00070 3.13804 D32 0.00033 0.00001 0.00000 0.00019 0.00018 0.00051 D33 0.02647 -0.00005 0.00000 -0.00267 -0.00267 0.02380 D34 -3.13458 0.00000 0.00000 -0.00054 -0.00054 -3.13513 D35 -3.11988 -0.00004 0.00000 -0.00213 -0.00213 -3.12201 D36 0.00225 0.00000 0.00000 -0.00001 -0.00001 0.00224 D37 0.87787 0.00010 0.00000 0.00371 0.00372 0.88159 D38 -1.03084 0.00015 0.00000 0.01359 0.01360 -1.01724 D39 2.68102 0.00006 0.00000 0.00757 0.00758 2.68860 D40 -1.28646 -0.00003 0.00000 0.00061 0.00060 -1.28586 D41 3.08802 0.00001 0.00000 0.01049 0.01048 3.09850 D42 0.51669 -0.00008 0.00000 0.00447 0.00446 0.52115 D43 3.06188 -0.00001 0.00000 0.00268 0.00268 3.06456 D44 1.15317 0.00003 0.00000 0.01256 0.01256 1.16573 D45 -1.41816 -0.00005 0.00000 0.00654 0.00654 -1.41162 D46 -0.87685 -0.00004 0.00000 -0.00315 -0.00314 -0.87998 D47 1.02155 -0.00001 0.00000 -0.00081 -0.00081 1.02075 D48 -2.67401 -0.00009 0.00000 -0.00213 -0.00213 -2.67613 D49 1.29326 -0.00001 0.00000 -0.00415 -0.00415 1.28911 D50 -3.09153 0.00003 0.00000 -0.00182 -0.00182 -3.09335 D51 -0.50390 -0.00006 0.00000 -0.00314 -0.00314 -0.50704 D52 -3.06060 0.00001 0.00000 -0.00242 -0.00242 -3.06302 D53 -1.16221 0.00004 0.00000 -0.00008 -0.00009 -1.16229 D54 1.42542 -0.00004 0.00000 -0.00141 -0.00141 1.42401 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.033669 0.001800 NO RMS Displacement 0.005389 0.001200 NO Predicted change in Energy=-1.075548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794380 0.716504 -0.463048 2 6 0 -0.806113 -0.742684 -0.419500 3 6 0 -1.992986 -1.400803 0.111528 4 6 0 -3.067130 -0.689542 0.531226 5 6 0 -3.054409 0.757747 0.489870 6 6 0 -1.968403 1.424805 0.030166 7 6 0 0.371547 1.381255 -0.757108 8 6 0 0.348793 -1.444705 -0.670050 9 1 0 -1.985646 -2.490269 0.141822 10 1 0 -3.962823 -1.178825 0.912549 11 1 0 -3.940984 1.283699 0.842637 12 1 0 -1.941562 2.513933 -0.001505 13 1 0 1.107924 1.030101 -1.473897 14 1 0 1.093749 -1.150882 -1.403288 15 16 0 1.595561 0.003936 0.732830 16 8 0 1.115152 0.047684 2.072366 17 8 0 2.943503 -0.011542 0.269209 18 1 0 0.440976 -2.490313 -0.399595 19 1 0 0.484105 2.439062 -0.549574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459885 0.000000 3 C 2.499957 1.457319 0.000000 4 C 2.851481 2.453345 1.354926 0.000000 5 C 2.453056 2.851855 2.434974 1.447936 0.000000 6 C 1.457149 2.500225 2.826886 2.434897 1.354881 7 C 1.373954 2.451934 3.753051 4.215745 3.698769 8 C 2.453674 1.374561 2.469154 3.698901 4.216395 9 H 3.473957 2.181841 1.089911 2.136319 3.437004 10 H 3.939997 3.453895 2.138029 1.089527 2.180409 11 H 3.453642 3.940385 3.396434 2.180430 1.089535 12 H 2.181697 3.474121 3.916705 3.436998 2.136367 13 H 2.176905 2.813904 4.247177 4.940523 4.610376 14 H 2.817128 2.178059 3.447471 4.611734 4.943088 15 S 2.765808 2.766468 3.903457 4.718288 4.716935 16 O 3.243756 3.244278 3.950129 4.517754 4.515941 17 O 3.877888 3.881818 5.130676 6.054424 6.051069 18 H 3.437122 2.147053 2.715225 4.051668 4.853736 19 H 2.146908 3.435854 4.617099 4.854643 4.053189 6 7 8 9 10 6 C 0.000000 7 C 2.469223 0.000000 8 C 3.754169 2.827392 0.000000 9 H 3.916703 4.620944 2.683644 0.000000 10 H 3.396350 5.303633 4.600581 2.494621 0.000000 11 H 2.138012 4.600720 5.304205 4.307820 2.463612 12 H 1.089919 2.684096 4.622066 5.006447 4.307835 13 H 3.446997 1.085977 2.710555 4.957189 6.023865 14 H 4.250380 2.711244 1.085784 3.696483 5.561726 15 S 3.900570 2.369627 2.370878 4.404020 5.685671 16 O 3.946562 3.215164 3.214868 4.447826 5.351199 17 O 5.123188 3.099704 3.109450 5.518770 7.033759 18 H 4.617137 3.888660 1.083947 2.486287 4.778616 19 H 2.716544 1.083834 3.887990 5.556617 5.916255 11 12 13 14 15 11 H 0.000000 12 H 2.494742 0.000000 13 H 5.560765 3.697170 0.000000 14 H 6.026599 4.960743 2.182171 0.000000 15 S 5.683589 4.398929 2.482025 2.479601 0.000000 16 O 5.348316 4.441489 3.679833 3.676573 1.423749 17 O 7.028700 5.505921 2.737295 2.741702 1.425528 18 H 5.915055 5.556747 3.740623 1.796548 2.972664 19 H 4.780641 2.487940 1.796857 3.740079 2.968120 16 17 18 19 16 O 0.000000 17 O 2.568608 0.000000 18 H 3.606458 3.585282 0.000000 19 H 3.604369 3.567142 4.931845 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 0.654627 -0.728654 -0.647972 2 6 0 0.656473 0.731229 -0.645883 3 6 0 1.803731 1.412125 -0.059403 4 6 0 2.852257 0.720303 0.448335 5 6 0 2.849228 -0.727629 0.448026 6 6 0 1.798109 -1.414755 -0.060609 7 6 0 -0.486858 -1.409289 -0.996536 8 6 0 -0.483428 1.418092 -0.989776 9 1 0 1.789183 2.501938 -0.061086 10 1 0 3.719333 1.226224 0.871766 11 1 0 3.713956 -1.237382 0.871681 12 1 0 1.778633 -2.504498 -0.062491 13 1 0 -1.177558 -1.083624 -1.768690 14 1 0 -1.178508 1.098531 -1.760277 15 16 0 -1.810361 0.001697 0.371890 16 8 0 -1.416437 -0.000667 1.740057 17 8 0 -3.125936 -0.005048 -0.177062 18 1 0 -0.597796 2.470340 -0.756037 19 1 0 -0.607331 -2.461485 -0.766175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032430 0.7015505 0.6551927 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 337.7248573559 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007066 -0.000595 -0.000875 Ang= 0.82 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) = 0.400365156463E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0001 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 0.000268764 0.000094509 -0.000083939 2 6 0.000465411 -0.000673943 -0.000193220 3 6 -0.000144727 -0.000048797 0.000174527 4 6 0.000062302 -0.000166285 -0.000068522 5 6 0.000024623 0.000126760 -0.000041506 6 6 -0.000171674 0.000114753 0.000134559 7 6 -0.000073412 0.000022118 -0.000146550 8 6 -0.000628245 0.000356085 -0.000100777 9 1 0.000005240 0.000001154 0.000030084 10 1 -0.000002622 -0.000008400 -0.000014526 11 1 -0.000000549 0.000006862 -0.000004873 12 1 -0.000003525 0.000001099 0.000011960 13 1 0.000090133 0.000039931 0.000100568 14 1 0.000021435 0.000005073 0.000006629 15 16 0.000149329 0.000178554 0.000102285 16 8 0.000053887 -0.000020363 0.000105380 17 8 0.000036423 -0.000117033 0.000030986 18 1 -0.000068847 0.000037855 0.000010017 19 1 -0.000083947 0.000050068 -0.000053082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673943 RMS 0.000170655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644567 RMS 0.000087103 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06393 0.00305 0.00603 0.00888 0.01089 Eigenvalues --- 0.01188 0.01250 0.01573 0.01879 0.02164 Eigenvalues --- 0.02293 0.02635 0.02744 0.02955 0.02975 Eigenvalues --- 0.03285 0.03477 0.03643 0.03904 0.04392 Eigenvalues --- 0.04598 0.05121 0.05166 0.06159 0.09991 Eigenvalues --- 0.10231 0.10509 0.10906 0.11422 0.11532 Eigenvalues --- 0.14970 0.15327 0.16090 0.25714 0.25771 Eigenvalues --- 0.26167 0.26316 0.27017 0.27034 0.27695 Eigenvalues --- 0.28121 0.32180 0.37362 0.40013 0.47182 Eigenvalues --- 0.50042 0.51322 0.51969 0.53473 0.54293 Eigenvalues --- 0.71441 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D9 1 -0.59291 -0.58079 -0.22277 -0.19101 0.18973 D12 A31 A28 A22 D20 1 0.17311 0.16990 0.10751 0.10039 -0.09672 RFO step: Lambda0=2.036123970D-06 Lambda=-5.41997974D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262854 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 0.00023 0.00000 0.00042 0.00042 2.75920 R2 2.75361 0.00020 0.00000 0.00004 0.00004 2.75365 R3 2.59640 -0.00002 0.00000 0.00044 0.00044 2.59683 R4 2.75393 0.00013 0.00000 -0.00013 -0.00013 2.75381 R5 2.59754 -0.00064 0.00000 -0.00153 -0.00153 2.59601 R6 2.56044 -0.00008 0.00000 0.00020 0.00020 2.56064 R7 2.05963 0.00000 0.00000 -0.00003 -0.00003 2.05960 R8 2.73620 0.00016 0.00000 -0.00011 -0.00011 2.73609 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56035 -0.00002 0.00000 0.00035 0.00035 2.56070 R11 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R12 2.05965 0.00000 0.00000 -0.00003 -0.00003 2.05961 R13 2.05220 -0.00002 0.00000 -0.00014 -0.00014 2.05206 R14 4.47795 0.00014 0.00000 -0.00238 -0.00238 4.47557 R15 2.04815 0.00003 0.00000 0.00025 0.00025 2.04840 R16 2.05183 0.00001 0.00000 -0.00003 -0.00003 2.05180 R17 4.48031 0.00023 0.00000 -0.00274 -0.00274 4.47757 R18 2.04836 -0.00004 0.00000 0.00031 0.00031 2.04867 R19 2.69050 0.00008 0.00000 0.00012 0.00012 2.69061 R20 2.69386 0.00003 0.00000 0.00022 0.00022 2.69408 A1 2.05927 -0.00004 0.00000 -0.00019 -0.00019 2.05908 A2 2.09070 0.00002 0.00000 0.00095 0.00095 2.09165 A3 2.11879 0.00003 0.00000 -0.00063 -0.00063 2.11816 A4 2.05872 0.00001 0.00000 0.00021 0.00021 2.05893 A5 2.09242 -0.00005 0.00000 -0.00102 -0.00102 2.09140 A6 2.11771 0.00004 0.00000 0.00093 0.00093 2.11865 A7 2.11935 -0.00002 0.00000 -0.00013 -0.00013 2.11923 A8 2.04435 0.00002 0.00000 0.00006 0.00006 2.04441 A9 2.11936 0.00000 0.00000 0.00006 0.00006 2.11942 A10 2.10470 0.00005 0.00000 0.00004 0.00004 2.10474 A11 2.12281 -0.00003 0.00000 -0.00009 -0.00009 2.12272 A12 2.05567 -0.00001 0.00000 0.00006 0.00006 2.05572 A13 2.10465 0.00004 0.00000 0.00007 0.00007 2.10472 A14 2.05569 -0.00001 0.00000 0.00005 0.00005 2.05575 A15 2.12284 -0.00003 0.00000 -0.00013 -0.00013 2.12271 A16 2.11921 -0.00003 0.00000 -0.00004 -0.00004 2.11917 A17 2.04436 0.00002 0.00000 0.00016 0.00016 2.04452 A18 2.11950 0.00001 0.00000 -0.00013 -0.00013 2.11937 A19 2.16546 0.00000 0.00000 0.00028 0.00028 2.16574 A20 1.59334 -0.00001 0.00000 0.00018 0.00018 1.59352 A21 2.11689 0.00001 0.00000 -0.00106 -0.00106 2.11583 A22 1.44729 -0.00003 0.00000 -0.00220 -0.00220 1.44510 A23 1.95148 -0.00001 0.00000 0.00070 0.00071 1.95218 A24 1.97495 0.00005 0.00000 0.00239 0.00239 1.97734 A25 2.16681 0.00007 0.00000 0.00275 0.00274 2.16955 A26 1.59272 0.00014 0.00000 0.00122 0.00122 1.59394 A27 2.11605 -0.00011 0.00000 -0.00220 -0.00220 2.11385 A28 1.44390 -0.00004 0.00000 0.00107 0.00107 1.44497 A29 1.95108 0.00003 0.00000 -0.00091 -0.00091 1.95017 A30 1.97909 -0.00005 0.00000 -0.00043 -0.00044 1.97866 A31 1.27810 -0.00011 0.00000 0.00077 0.00077 1.27887 A32 1.98168 0.00009 0.00000 0.00328 0.00327 1.98495 A33 1.86528 0.00005 0.00000 -0.00142 -0.00142 1.86387 A34 1.98018 -0.00001 0.00000 0.00242 0.00241 1.98260 A35 1.87357 0.00004 0.00000 -0.00326 -0.00326 1.87031 A36 2.24642 -0.00007 0.00000 -0.00102 -0.00102 2.24540 D1 0.00269 -0.00003 0.00000 -0.00044 -0.00044 0.00225 D2 -2.96029 -0.00004 0.00000 -0.00127 -0.00127 -2.96156 D3 2.96519 -0.00001 0.00000 0.00027 0.00027 2.96546 D4 0.00221 -0.00001 0.00000 -0.00057 -0.00057 0.00164 D5 -0.02486 0.00000 0.00000 -0.00080 -0.00080 -0.02565 D6 3.13336 0.00001 0.00000 -0.00050 -0.00050 3.13285 D7 -2.98433 -0.00003 0.00000 -0.00168 -0.00168 -2.98601 D8 0.17389 -0.00001 0.00000 -0.00139 -0.00139 0.17250 D9 0.64055 -0.00007 0.00000 -0.00109 -0.00109 0.63945 D10 -0.79634 -0.00003 0.00000 0.00146 0.00146 -0.79488 D11 -2.86096 -0.00008 0.00000 -0.00121 -0.00121 -2.86217 D12 -2.68639 -0.00006 0.00000 -0.00031 -0.00031 -2.68670 D13 2.15990 -0.00001 0.00000 0.00225 0.00225 2.16215 D14 0.09529 -0.00007 0.00000 -0.00043 -0.00043 0.09486 D15 0.02098 0.00005 0.00000 0.00140 0.00140 0.02239 D16 -3.13710 0.00002 0.00000 0.00110 0.00110 -3.13600 D17 2.98124 0.00005 0.00000 0.00205 0.00205 2.98328 D18 -0.17685 0.00002 0.00000 0.00174 0.00174 -0.17511 D19 -0.63923 -0.00001 0.00000 -0.00258 -0.00258 -0.64181 D20 0.79304 0.00003 0.00000 -0.00065 -0.00065 0.79239 D21 2.86197 0.00003 0.00000 -0.00110 -0.00110 2.86087 D22 2.68715 -0.00001 0.00000 -0.00337 -0.00337 2.68378 D23 -2.16377 0.00003 0.00000 -0.00143 -0.00143 -2.16520 D24 -0.09483 0.00003 0.00000 -0.00188 -0.00188 -0.09672 D25 -0.02323 -0.00003 0.00000 -0.00115 -0.00115 -0.02437 D26 3.12265 -0.00003 0.00000 -0.00107 -0.00107 3.12158 D27 3.13557 -0.00001 0.00000 -0.00083 -0.00083 3.13474 D28 -0.00174 0.00000 0.00000 -0.00076 -0.00076 -0.00249 D29 0.00057 0.00000 0.00000 -0.00013 -0.00013 0.00044 D30 -3.13695 0.00001 0.00000 0.00010 0.00010 -3.13685 D31 3.13804 -0.00001 0.00000 -0.00020 -0.00020 3.13784 D32 0.00051 0.00000 0.00000 0.00003 0.00003 0.00054 D33 0.02380 0.00002 0.00000 0.00111 0.00111 0.02492 D34 -3.13513 0.00001 0.00000 0.00081 0.00081 -3.13432 D35 -3.12201 0.00001 0.00000 0.00087 0.00087 -3.12114 D36 0.00224 0.00000 0.00000 0.00057 0.00057 0.00281 D37 0.88159 -0.00009 0.00000 -0.00157 -0.00156 0.88003 D38 -1.01724 -0.00003 0.00000 -0.00395 -0.00396 -1.02119 D39 2.68860 -0.00008 0.00000 -0.00454 -0.00454 2.68406 D40 -1.28586 -0.00009 0.00000 -0.00195 -0.00195 -1.28781 D41 3.09850 -0.00003 0.00000 -0.00434 -0.00434 3.09416 D42 0.52115 -0.00008 0.00000 -0.00492 -0.00492 0.51623 D43 3.06456 -0.00007 0.00000 -0.00189 -0.00188 3.06268 D44 1.16573 -0.00001 0.00000 -0.00427 -0.00427 1.16146 D45 -1.41162 -0.00006 0.00000 -0.00486 -0.00486 -1.41647 D46 -0.87998 -0.00008 0.00000 0.00020 0.00020 -0.87978 D47 1.02075 -0.00002 0.00000 0.00368 0.00368 1.02443 D48 -2.67613 -0.00010 0.00000 0.00076 0.00076 -2.67538 D49 1.28911 -0.00003 0.00000 0.00274 0.00274 1.29185 D50 -3.09335 0.00004 0.00000 0.00622 0.00622 -3.08712 D51 -0.50704 -0.00004 0.00000 0.00329 0.00329 -0.50375 D52 -3.06302 -0.00001 0.00000 0.00218 0.00218 -3.06084 D53 -1.16229 0.00005 0.00000 0.00566 0.00566 -1.15663 D54 1.42401 -0.00003 0.00000 0.00274 0.00274 1.42675 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.015183 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-1.691528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794037 0.716441 -0.461631 2 6 0 -0.806071 -0.742964 -0.417990 3 6 0 -1.993229 -1.401067 0.112233 4 6 0 -3.068281 -0.689687 0.529743 5 6 0 -3.055596 0.757532 0.488049 6 6 0 -1.968617 1.424740 0.030326 7 6 0 0.371704 1.382201 -0.755219 8 6 0 0.348651 -1.443622 -0.668763 9 1 0 -1.985542 -2.490484 0.143516 10 1 0 -3.964606 -1.178999 0.909552 11 1 0 -3.942810 1.283550 0.839085 12 1 0 -1.941718 2.513865 -0.000787 13 1 0 1.109178 1.031473 -1.470979 14 1 0 1.093740 -1.152719 -1.403000 15 16 0 1.596514 0.004253 0.731479 16 8 0 1.123187 0.046817 2.073637 17 8 0 2.942569 -0.013566 0.262131 18 1 0 0.439870 -2.489062 -0.396687 19 1 0 0.481967 2.440459 -0.548058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460106 0.000000 3 C 2.500244 1.457251 0.000000 4 C 2.851702 2.453290 1.355032 0.000000 5 C 2.453208 2.851799 2.435038 1.447875 0.000000 6 C 1.457171 2.500288 2.827101 2.435053 1.355065 7 C 1.374184 2.452998 3.753926 4.216319 3.698961 8 C 2.452450 1.373751 2.469042 3.698684 4.215707 9 H 3.474227 2.181804 1.089893 2.136438 3.437052 10 H 3.940221 3.453815 2.138074 1.089531 2.180393 11 H 3.453730 3.940321 3.396520 2.180404 1.089528 12 H 2.181807 3.474289 3.916902 3.437056 2.136444 13 H 2.177213 2.815242 4.248381 4.941300 4.610659 14 H 2.818446 2.178859 3.447752 4.612192 4.943897 15 S 2.765042 2.766230 3.904440 4.720441 4.718984 16 O 3.248341 3.248691 3.956706 4.527079 4.525641 17 O 3.875431 3.879032 5.129301 6.054674 6.051744 18 H 3.435403 2.145154 2.713431 4.050080 4.851950 19 H 2.146601 3.436588 4.617348 4.854249 4.052174 6 7 8 9 10 6 C 0.000000 7 C 2.469007 0.000000 8 C 3.753127 2.827239 0.000000 9 H 3.916897 4.621907 2.684059 0.000000 10 H 3.396538 5.304224 4.600575 2.494695 0.000000 11 H 2.138098 4.600714 5.303557 4.307906 2.463653 12 H 1.089901 2.683608 4.621005 5.006621 4.307904 13 H 3.446940 1.085905 2.710728 4.958636 6.024649 14 H 4.251559 2.714180 1.085766 3.696391 5.561965 15 S 3.901225 2.368368 2.369426 4.404604 5.688396 16 O 3.953864 3.217204 3.215908 4.452803 5.361283 17 O 5.122715 3.097178 3.104840 5.516835 7.034661 18 H 4.615301 3.888428 1.084109 2.484843 4.777232 19 H 2.715064 1.083967 3.888243 5.557075 5.915836 11 12 13 14 15 11 H 0.000000 12 H 2.494680 0.000000 13 H 5.560802 3.696879 0.000000 14 H 6.027371 4.962262 2.185303 0.000000 15 S 5.686149 4.399255 2.478608 2.479388 0.000000 16 O 5.358913 4.447830 3.678865 3.677874 1.423811 17 O 7.030208 5.505750 2.730769 2.736512 1.425647 18 H 5.913343 5.554996 3.741155 1.796114 2.971061 19 H 4.779253 2.485788 1.797337 3.743811 2.968928 16 17 18 19 16 O 0.000000 17 O 2.568142 0.000000 18 H 3.605566 3.581288 0.000000 19 H 3.607488 3.568362 4.932025 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 0.654749 -0.729018 -0.645651 2 6 0 0.656733 0.731087 -0.644437 3 6 0 1.804330 1.412461 -0.059344 4 6 0 2.854040 0.720914 0.446605 5 6 0 2.851221 -0.726958 0.446932 6 6 0 1.799014 -1.414636 -0.059192 7 6 0 -0.486547 -1.411001 -0.993103 8 6 0 -0.483078 1.416232 -0.988816 9 1 0 1.789257 2.502249 -0.060789 10 1 0 3.721843 1.227200 0.868116 11 1 0 3.716805 -1.236448 0.869135 12 1 0 1.779558 -2.504363 -0.059788 13 1 0 -1.178537 -1.086331 -1.764419 14 1 0 -1.178306 1.098968 -1.760107 15 16 0 -1.810617 0.001290 0.371242 16 8 0 -1.423761 0.001098 1.741491 17 8 0 -3.124024 -0.003775 -0.183200 18 1 0 -0.596670 2.468511 -0.754085 19 1 0 -0.604564 -2.463501 -0.762234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0041730 0.7011598 0.6547301 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 337.7075261795 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 0.000258 -0.000019 Ang= 0.05 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) = 0.400352164849E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0001 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 0.000096833 0.000093946 -0.000098369 2 6 -0.000153352 0.000331573 -0.000163489 3 6 -0.000190144 0.000031264 0.000201964 4 6 0.000133187 -0.000189322 -0.000095389 5 6 0.000165534 0.000195043 -0.000085459 6 6 -0.000284519 -0.000032622 0.000157247 7 6 -0.000207896 -0.000157912 0.000011077 8 6 0.000135364 -0.000450805 -0.000033414 9 1 -0.000005449 -0.000001302 0.000020057 10 1 0.000002980 -0.000006016 -0.000004654 11 1 0.000004734 0.000005550 0.000001992 12 1 -0.000008607 0.000000143 0.000002460 13 1 0.000055216 0.000109433 -0.000034970 14 1 -0.000047990 0.000133763 0.000005016 15 16 0.000204909 0.000089896 0.000138924 16 8 -0.000016095 -0.000002826 0.000025834 17 8 0.000063672 -0.000084597 0.000043319 18 1 0.000053566 -0.000048645 -0.000040009 19 1 -0.000001942 -0.000016563 -0.000052137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450805 RMS 0.000127694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320694 RMS 0.000061340 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05994 0.00156 0.00586 0.00625 0.01165 Eigenvalues --- 0.01203 0.01249 0.01578 0.01886 0.02229 Eigenvalues --- 0.02295 0.02647 0.02744 0.02954 0.02997 Eigenvalues --- 0.03293 0.03548 0.03660 0.03933 0.04424 Eigenvalues --- 0.04786 0.05148 0.05173 0.06156 0.10240 Eigenvalues --- 0.10285 0.10525 0.10906 0.11422 0.11548 Eigenvalues --- 0.14980 0.15337 0.16126 0.25732 0.25771 Eigenvalues --- 0.26182 0.26319 0.27033 0.27047 0.27695 Eigenvalues --- 0.28121 0.32365 0.37694 0.40237 0.47386 Eigenvalues --- 0.50045 0.51324 0.52023 0.53526 0.54293 Eigenvalues --- 0.71492 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.62538 -0.54003 0.21799 -0.20957 0.18163 A31 D22 A22 D20 A28 1 0.16259 -0.15397 0.13185 -0.10494 0.09086 RFO step: Lambda0=8.802535369D-07 Lambda=-3.82419287D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310306 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75920 -0.00001 0.00000 -0.00086 -0.00086 2.75834 R2 2.75365 0.00015 0.00000 0.00043 0.00043 2.75408 R3 2.59683 -0.00008 0.00000 -0.00005 -0.00005 2.59678 R4 2.75381 0.00012 0.00000 0.00027 0.00027 2.75407 R5 2.59601 0.00032 0.00000 0.00167 0.00167 2.59769 R6 2.56064 -0.00018 0.00000 -0.00047 -0.00047 2.56017 R7 2.05960 0.00000 0.00000 0.00001 0.00001 2.05961 R8 2.73609 0.00011 0.00000 0.00024 0.00025 2.73633 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56070 -0.00021 0.00000 -0.00058 -0.00058 2.56012 R11 2.05891 0.00000 0.00000 0.00002 0.00002 2.05893 R12 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05959 R13 2.05206 0.00003 0.00000 -0.00006 -0.00006 2.05200 R14 4.47557 0.00021 0.00000 0.00224 0.00224 4.47781 R15 2.04840 -0.00003 0.00000 0.00008 0.00008 2.04848 R16 2.05180 0.00000 0.00000 0.00016 0.00016 2.05196 R17 4.47757 0.00017 0.00000 -0.00553 -0.00553 4.47203 R18 2.04867 0.00004 0.00000 -0.00006 -0.00006 2.04861 R19 2.69061 0.00003 0.00000 0.00012 0.00012 2.69073 R20 2.69408 0.00005 0.00000 0.00021 0.00021 2.69429 A1 2.05908 -0.00002 0.00000 0.00008 0.00008 2.05916 A2 2.09165 -0.00003 0.00000 -0.00031 -0.00032 2.09133 A3 2.11816 0.00005 0.00000 0.00022 0.00022 2.11838 A4 2.05893 -0.00002 0.00000 0.00004 0.00004 2.05897 A5 2.09140 0.00003 0.00000 0.00064 0.00064 2.09204 A6 2.11865 -0.00002 0.00000 -0.00077 -0.00076 2.11788 A7 2.11923 -0.00001 0.00000 -0.00011 -0.00011 2.11912 A8 2.04441 0.00002 0.00000 0.00011 0.00011 2.04452 A9 2.11942 -0.00001 0.00000 -0.00001 -0.00001 2.11941 A10 2.10474 0.00003 0.00000 0.00002 0.00002 2.10475 A11 2.12272 -0.00002 0.00000 0.00001 0.00001 2.12272 A12 2.05572 -0.00001 0.00000 -0.00003 -0.00003 2.05570 A13 2.10472 0.00002 0.00000 0.00000 0.00000 2.10472 A14 2.05575 0.00000 0.00000 -0.00004 -0.00004 2.05571 A15 2.12271 -0.00002 0.00000 0.00003 0.00003 2.12275 A16 2.11917 -0.00001 0.00000 -0.00011 -0.00011 2.11906 A17 2.04452 0.00001 0.00000 -0.00002 -0.00002 2.04449 A18 2.11937 -0.00001 0.00000 0.00013 0.00014 2.11951 A19 2.16574 0.00008 0.00000 0.00220 0.00220 2.16794 A20 1.59352 0.00009 0.00000 0.00115 0.00114 1.59467 A21 2.11583 -0.00005 0.00000 -0.00116 -0.00116 2.11467 A22 1.44510 -0.00001 0.00000 -0.00013 -0.00013 1.44496 A23 1.95218 -0.00004 0.00000 -0.00147 -0.00147 1.95071 A24 1.97734 -0.00001 0.00000 0.00078 0.00078 1.97813 A25 2.16955 -0.00010 0.00000 -0.00230 -0.00231 2.16725 A26 1.59394 -0.00002 0.00000 0.00133 0.00133 1.59527 A27 2.11385 0.00007 0.00000 0.00075 0.00075 2.11460 A28 1.44497 -0.00002 0.00000 0.00137 0.00138 1.44635 A29 1.95017 0.00003 0.00000 0.00072 0.00072 1.95089 A30 1.97866 0.00000 0.00000 -0.00095 -0.00095 1.97770 A31 1.27887 -0.00003 0.00000 0.00074 0.00074 1.27961 A32 1.98495 -0.00001 0.00000 -0.00045 -0.00045 1.98450 A33 1.86387 0.00008 0.00000 0.00236 0.00236 1.86622 A34 1.98260 0.00001 0.00000 0.00032 0.00032 1.98292 A35 1.87031 0.00000 0.00000 -0.00123 -0.00123 1.86908 A36 2.24540 -0.00003 0.00000 -0.00089 -0.00089 2.24451 D1 0.00225 -0.00001 0.00000 -0.00231 -0.00232 -0.00006 D2 -2.96156 0.00001 0.00000 -0.00171 -0.00171 -2.96327 D3 2.96546 -0.00002 0.00000 -0.00237 -0.00237 2.96309 D4 0.00164 0.00001 0.00000 -0.00177 -0.00177 -0.00012 D5 -0.02565 -0.00001 0.00000 -0.00034 -0.00034 -0.02600 D6 3.13285 0.00000 0.00000 -0.00013 -0.00013 3.13273 D7 -2.98601 0.00000 0.00000 -0.00023 -0.00023 -2.98624 D8 0.17250 0.00001 0.00000 -0.00001 -0.00001 0.17249 D9 0.63945 0.00005 0.00000 0.00405 0.00405 0.64350 D10 -0.79488 0.00000 0.00000 0.00358 0.00358 -0.79130 D11 -2.86217 -0.00003 0.00000 0.00224 0.00224 -2.85993 D12 -2.68670 0.00004 0.00000 0.00397 0.00397 -2.68273 D13 2.16215 -0.00001 0.00000 0.00350 0.00350 2.16565 D14 0.09486 -0.00004 0.00000 0.00216 0.00216 0.09702 D15 0.02239 0.00003 0.00000 0.00372 0.00372 0.02610 D16 -3.13600 0.00002 0.00000 0.00340 0.00340 -3.13260 D17 2.98328 0.00001 0.00000 0.00325 0.00325 2.98653 D18 -0.17511 0.00000 0.00000 0.00294 0.00294 -0.17217 D19 -0.64181 0.00002 0.00000 -0.00236 -0.00236 -0.64417 D20 0.79239 -0.00001 0.00000 0.00038 0.00038 0.79277 D21 2.86087 0.00001 0.00000 0.00041 0.00041 2.86129 D22 2.68378 0.00005 0.00000 -0.00182 -0.00182 2.68197 D23 -2.16520 0.00002 0.00000 0.00092 0.00092 -2.16428 D24 -0.09672 0.00003 0.00000 0.00095 0.00095 -0.09576 D25 -0.02437 -0.00003 0.00000 -0.00238 -0.00238 -0.02676 D26 3.12158 -0.00002 0.00000 -0.00177 -0.00177 3.11981 D27 3.13474 -0.00001 0.00000 -0.00206 -0.00206 3.13268 D28 -0.00249 0.00000 0.00000 -0.00145 -0.00145 -0.00394 D29 0.00044 0.00000 0.00000 -0.00043 -0.00043 0.00002 D30 -3.13685 0.00001 0.00000 0.00004 0.00004 -3.13682 D31 3.13784 -0.00001 0.00000 -0.00102 -0.00102 3.13682 D32 0.00054 0.00000 0.00000 -0.00055 -0.00055 -0.00001 D33 0.02492 0.00002 0.00000 0.00178 0.00178 0.02670 D34 -3.13432 0.00001 0.00000 0.00155 0.00155 -3.13277 D35 -3.12114 0.00001 0.00000 0.00130 0.00130 -3.11984 D36 0.00281 0.00000 0.00000 0.00107 0.00107 0.00388 D37 0.88003 0.00004 0.00000 -0.00161 -0.00161 0.87842 D38 -1.02119 0.00004 0.00000 -0.00230 -0.00230 -1.02350 D39 2.68406 0.00001 0.00000 -0.00331 -0.00331 2.68075 D40 -1.28781 -0.00003 0.00000 -0.00368 -0.00368 -1.29149 D41 3.09416 -0.00002 0.00000 -0.00438 -0.00438 3.08978 D42 0.51623 -0.00006 0.00000 -0.00539 -0.00539 0.51084 D43 3.06268 0.00002 0.00000 -0.00205 -0.00205 3.06063 D44 1.16146 0.00003 0.00000 -0.00274 -0.00274 1.15872 D45 -1.41647 -0.00001 0.00000 -0.00375 -0.00375 -1.42022 D46 -0.87978 0.00008 0.00000 0.00176 0.00176 -0.87802 D47 1.02443 0.00005 0.00000 0.00147 0.00147 1.02590 D48 -2.67538 0.00000 0.00000 -0.00124 -0.00124 -2.67662 D49 1.29185 -0.00001 0.00000 -0.00083 -0.00083 1.29102 D50 -3.08712 -0.00004 0.00000 -0.00112 -0.00112 -3.08824 D51 -0.50375 -0.00009 0.00000 -0.00383 -0.00383 -0.50758 D52 -3.06084 0.00001 0.00000 0.00050 0.00050 -3.06034 D53 -1.15663 -0.00002 0.00000 0.00021 0.00021 -1.15642 D54 1.42675 -0.00007 0.00000 -0.00251 -0.00250 1.42424 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012904 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-1.471397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794708 0.717232 -0.460972 2 6 0 -0.805961 -0.741706 -0.416741 3 6 0 -1.992362 -1.400307 0.114944 4 6 0 -3.068790 -0.689549 0.529155 5 6 0 -3.057583 0.757745 0.485225 6 6 0 -1.970487 1.425277 0.029159 7 6 0 0.371245 1.383146 -0.753241 8 6 0 0.349349 -1.443073 -0.667683 9 1 0 -1.982864 -2.489607 0.149726 10 1 0 -3.965131 -1.179199 0.908499 11 1 0 -3.946062 1.283322 0.833742 12 1 0 -1.944020 2.514390 -0.002311 13 1 0 1.109444 1.036015 -1.469956 14 1 0 1.091883 -1.151766 -1.404472 15 16 0 1.598736 0.001478 0.729675 16 8 0 1.128201 0.043441 2.072899 17 8 0 2.944311 -0.020394 0.258791 18 1 0 0.441175 -2.488452 -0.395707 19 1 0 0.480497 2.441164 -0.544097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459652 0.000000 3 C 2.500005 1.457392 0.000000 4 C 2.851462 2.453128 1.354785 0.000000 5 C 2.453066 2.851613 2.434952 1.448005 0.000000 6 C 1.457399 2.500152 2.826970 2.434904 1.354759 7 C 1.374158 2.452355 3.753398 4.215976 3.698890 8 C 2.453266 1.374638 2.469402 3.699175 4.216632 9 H 3.473973 2.182004 1.089897 2.136214 3.436986 10 H 3.939986 3.453696 2.137858 1.089534 2.180495 11 H 3.453661 3.940137 3.396391 2.180504 1.089537 12 H 2.181986 3.474060 3.916751 3.436975 2.136239 13 H 2.178409 2.817504 4.250738 4.942839 4.611321 14 H 2.818257 2.178434 3.447168 4.611265 4.943203 15 S 2.767403 2.765712 3.903701 4.722662 4.723664 16 O 3.251473 3.248961 3.956755 4.531574 4.533401 17 O 3.878455 3.878295 5.127923 6.056257 6.056360 18 H 3.436289 2.146372 2.714209 4.051084 4.853364 19 H 2.145926 3.435383 4.615871 4.852904 4.051100 6 7 8 9 10 6 C 0.000000 7 C 2.469339 0.000000 8 C 3.754285 2.827599 0.000000 9 H 3.916759 4.621190 2.683768 0.000000 10 H 3.396342 5.303881 4.600948 2.494452 0.000000 11 H 2.137850 4.600829 5.304532 4.307785 2.463729 12 H 1.089889 2.684038 4.622097 5.006457 4.307791 13 H 3.447440 1.085872 2.714270 4.961426 6.026237 14 H 4.251418 2.714627 1.085852 3.695865 5.560934 15 S 3.906056 2.369553 2.366497 4.401103 5.690571 16 O 3.960834 3.217897 3.213585 4.449006 5.365884 17 O 5.128150 3.100774 3.100999 5.512346 7.036003 18 H 4.616698 3.888701 1.084076 2.484646 4.778141 19 H 2.714401 1.084010 3.888415 5.555361 5.914446 11 12 13 14 15 11 H 0.000000 12 H 2.494532 0.000000 13 H 5.561144 3.696379 0.000000 14 H 6.026620 4.962203 2.188831 0.000000 15 S 5.691989 4.404731 2.479526 2.478196 0.000000 16 O 5.368516 4.455405 3.679318 3.677220 1.423874 17 O 7.036155 5.512629 2.733369 2.734581 1.425756 18 H 5.914869 5.556289 3.744658 1.796596 2.967522 19 H 4.778438 2.485393 1.796450 3.744754 2.970693 16 17 18 19 16 O 0.000000 17 O 2.567745 0.000000 18 H 3.602292 3.575663 0.000000 19 H 3.607944 3.574112 4.932006 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 0.657101 -0.731995 -0.641921 2 6 0 0.656010 0.727653 -0.645274 3 6 0 1.801774 1.413389 -0.061336 4 6 0 2.854200 0.725774 0.443669 5 6 0 2.855241 -0.722227 0.446939 6 6 0 1.803814 -1.413574 -0.054970 7 6 0 -0.483478 -1.417073 -0.985517 8 6 0 -0.485486 1.410518 -0.992130 9 1 0 1.782984 2.503122 -0.063223 10 1 0 3.721316 1.235201 0.862810 11 1 0 3.723089 -1.228521 0.868363 12 1 0 1.786501 -2.503322 -0.052071 13 1 0 -1.176709 -1.099813 -1.758754 14 1 0 -1.177608 1.089010 -1.764577 15 16 0 -1.812014 0.001516 0.369981 16 8 0 -1.427839 0.007340 1.741036 17 8 0 -3.124932 -0.003523 -0.185897 18 1 0 -0.601277 2.463366 -0.761211 19 1 0 -0.598953 -2.468624 -0.748907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0060283 0.7005446 0.6539799 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 337.6760207720 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001858 0.000166 -0.000493 Ang= 0.22 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) = 0.400293702586E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0001 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 0.000017906 -0.000055602 -0.000007284 2 6 0.000107994 -0.000280554 -0.000081510 3 6 0.000161915 -0.000057116 -0.000023031 4 6 -0.000124145 0.000071438 0.000035513 5 6 -0.000134797 -0.000077370 0.000038736 6 6 0.000161576 0.000063065 -0.000019866 7 6 0.000119261 0.000050867 0.000068106 8 6 -0.000223696 0.000187861 0.000084386 9 1 -0.000000755 -0.000005647 -0.000019640 10 1 -0.000001370 0.000005253 0.000016166 11 1 -0.000002384 -0.000004722 0.000016240 12 1 0.000000161 0.000005807 -0.000019825 13 1 -0.000039264 -0.000049272 0.000028480 14 1 -0.000023021 0.000034049 -0.000028168 15 16 -0.000031919 0.000103412 -0.000082901 16 8 -0.000018110 -0.000003781 -0.000004606 17 8 0.000002537 -0.000039261 0.000046668 18 1 0.000010281 0.000022697 -0.000010060 19 1 0.000017831 0.000028877 -0.000037404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280554 RMS 0.000079134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290259 RMS 0.000042388 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05758 0.00409 0.00526 0.00597 0.01182 Eigenvalues --- 0.01198 0.01267 0.01577 0.01900 0.02230 Eigenvalues --- 0.02297 0.02642 0.02741 0.02927 0.02958 Eigenvalues --- 0.03258 0.03531 0.03651 0.03959 0.04452 Eigenvalues --- 0.04670 0.05102 0.05191 0.06110 0.10204 Eigenvalues --- 0.10440 0.10571 0.10906 0.11427 0.11566 Eigenvalues --- 0.14983 0.15346 0.16131 0.25742 0.25772 Eigenvalues --- 0.26188 0.26324 0.27035 0.27062 0.27698 Eigenvalues --- 0.28121 0.32671 0.37830 0.40311 0.47741 Eigenvalues --- 0.50045 0.51325 0.52048 0.53556 0.54292 Eigenvalues --- 0.71544 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59911 -0.56924 0.21612 -0.21388 0.18689 D22 A31 A22 D20 A28 1 -0.16402 0.16355 0.13031 -0.10125 0.09556 RFO step: Lambda0=3.549779858D-08 Lambda=-1.95228225D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200253 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75834 0.00004 0.00000 0.00026 0.00026 2.75860 R2 2.75408 -0.00002 0.00000 -0.00017 -0.00017 2.75391 R3 2.59678 0.00005 0.00000 0.00042 0.00042 2.59720 R4 2.75407 -0.00003 0.00000 -0.00018 -0.00018 2.75389 R5 2.59769 -0.00029 0.00000 -0.00085 -0.00085 2.59684 R6 2.56017 0.00015 0.00000 0.00021 0.00021 2.56038 R7 2.05961 0.00001 0.00000 -0.00001 -0.00001 2.05960 R8 2.73633 -0.00001 0.00000 -0.00009 -0.00009 2.73624 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.56012 0.00017 0.00000 0.00027 0.00027 2.56039 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05959 0.00001 0.00000 0.00000 0.00000 2.05959 R13 2.05200 -0.00003 0.00000 0.00005 0.00005 2.05206 R14 4.47781 -0.00010 0.00000 -0.00219 -0.00218 4.47562 R15 2.04848 0.00002 0.00000 0.00000 0.00000 2.04848 R16 2.05196 0.00001 0.00000 0.00009 0.00009 2.05205 R17 4.47203 0.00000 0.00000 0.00227 0.00227 4.47430 R18 2.04861 -0.00002 0.00000 -0.00012 -0.00012 2.04849 R19 2.69073 0.00000 0.00000 0.00006 0.00006 2.69080 R20 2.69429 -0.00001 0.00000 -0.00009 -0.00009 2.69420 A1 2.05916 0.00000 0.00000 -0.00008 -0.00008 2.05908 A2 2.09133 0.00003 0.00000 -0.00009 -0.00009 2.09124 A3 2.11838 -0.00003 0.00000 0.00003 0.00003 2.11841 A4 2.05897 0.00003 0.00000 0.00012 0.00012 2.05909 A5 2.09204 -0.00004 0.00000 -0.00094 -0.00094 2.09110 A6 2.11788 0.00000 0.00000 0.00074 0.00074 2.11862 A7 2.11912 0.00000 0.00000 -0.00006 -0.00006 2.11906 A8 2.04452 -0.00001 0.00000 0.00002 0.00002 2.04454 A9 2.11941 0.00001 0.00000 0.00003 0.00003 2.11945 A10 2.10475 -0.00002 0.00000 -0.00001 -0.00001 2.10474 A11 2.12272 0.00002 0.00000 -0.00004 -0.00004 2.12268 A12 2.05570 0.00000 0.00000 0.00005 0.00005 2.05575 A13 2.10472 -0.00001 0.00000 0.00004 0.00004 2.10476 A14 2.05571 0.00000 0.00000 0.00004 0.00004 2.05575 A15 2.12275 0.00001 0.00000 -0.00007 -0.00007 2.12267 A16 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A17 2.04449 -0.00001 0.00000 0.00008 0.00008 2.04457 A18 2.11951 0.00001 0.00000 -0.00008 -0.00008 2.11942 A19 2.16794 -0.00005 0.00000 -0.00094 -0.00094 2.16700 A20 1.59467 -0.00004 0.00000 0.00003 0.00003 1.59469 A21 2.11467 0.00005 0.00000 0.00062 0.00062 2.11529 A22 1.44496 0.00002 0.00000 0.00093 0.00093 1.44589 A23 1.95071 0.00001 0.00000 0.00001 0.00001 1.95072 A24 1.97813 0.00001 0.00000 -0.00028 -0.00028 1.97784 A25 2.16725 0.00002 0.00000 -0.00019 -0.00019 2.16706 A26 1.59527 0.00004 0.00000 -0.00057 -0.00057 1.59470 A27 2.11460 -0.00004 0.00000 0.00046 0.00046 2.11507 A28 1.44635 -0.00001 0.00000 -0.00004 -0.00004 1.44631 A29 1.95089 0.00001 0.00000 -0.00008 -0.00008 1.95081 A30 1.97770 -0.00002 0.00000 -0.00001 -0.00001 1.97769 A31 1.27961 -0.00001 0.00000 -0.00065 -0.00065 1.27896 A32 1.98450 0.00003 0.00000 -0.00157 -0.00157 1.98293 A33 1.86622 0.00001 0.00000 0.00164 0.00164 1.86786 A34 1.98292 -0.00001 0.00000 -0.00156 -0.00156 1.98136 A35 1.86908 0.00001 0.00000 0.00208 0.00208 1.87116 A36 2.24451 -0.00002 0.00000 -0.00008 -0.00008 2.24443 D1 -0.00006 -0.00001 0.00000 -0.00062 -0.00062 -0.00068 D2 -2.96327 0.00001 0.00000 -0.00022 -0.00022 -2.96349 D3 2.96309 -0.00001 0.00000 -0.00146 -0.00146 2.96163 D4 -0.00012 0.00000 0.00000 -0.00106 -0.00106 -0.00118 D5 -0.02600 0.00001 0.00000 0.00089 0.00089 -0.02511 D6 3.13273 0.00001 0.00000 0.00085 0.00085 3.13358 D7 -2.98624 0.00001 0.00000 0.00175 0.00175 -2.98449 D8 0.17249 0.00001 0.00000 0.00171 0.00171 0.17420 D9 0.64350 -0.00003 0.00000 0.00040 0.00040 0.64390 D10 -0.79130 -0.00002 0.00000 -0.00081 -0.00081 -0.79210 D11 -2.85993 -0.00002 0.00000 -0.00070 -0.00070 -2.86063 D12 -2.68273 -0.00003 0.00000 -0.00048 -0.00048 -2.68321 D13 2.16565 -0.00002 0.00000 -0.00168 -0.00168 2.16397 D14 0.09702 -0.00002 0.00000 -0.00158 -0.00158 0.09544 D15 0.02610 0.00000 0.00000 -0.00006 -0.00006 0.02604 D16 -3.13260 0.00000 0.00000 -0.00015 -0.00015 -3.13274 D17 2.98653 -0.00002 0.00000 -0.00065 -0.00065 2.98589 D18 -0.17217 -0.00002 0.00000 -0.00073 -0.00073 -0.17290 D19 -0.64417 -0.00002 0.00000 0.00153 0.00153 -0.64264 D20 0.79277 0.00000 0.00000 0.00111 0.00110 0.79388 D21 2.86129 -0.00001 0.00000 0.00085 0.00085 2.86214 D22 2.68197 -0.00001 0.00000 0.00201 0.00201 2.68398 D23 -2.16428 0.00001 0.00000 0.00159 0.00159 -2.16269 D24 -0.09576 0.00001 0.00000 0.00134 0.00133 -0.09443 D25 -0.02676 0.00000 0.00000 0.00052 0.00052 -0.02624 D26 3.11981 0.00001 0.00000 0.00058 0.00058 3.12039 D27 3.13268 0.00001 0.00000 0.00061 0.00061 3.13329 D28 -0.00394 0.00001 0.00000 0.00067 0.00067 -0.00327 D29 0.00002 0.00000 0.00000 -0.00027 -0.00027 -0.00025 D30 -3.13682 0.00000 0.00000 -0.00019 -0.00019 -3.13700 D31 3.13682 -0.00001 0.00000 -0.00032 -0.00032 3.13650 D32 -0.00001 0.00000 0.00000 -0.00025 -0.00025 -0.00026 D33 0.02670 0.00000 0.00000 -0.00045 -0.00045 0.02624 D34 -3.13277 0.00000 0.00000 -0.00041 -0.00041 -3.13318 D35 -3.11984 -0.00001 0.00000 -0.00053 -0.00053 -3.12037 D36 0.00388 -0.00001 0.00000 -0.00049 -0.00049 0.00339 D37 0.87842 -0.00004 0.00000 0.00075 0.00075 0.87916 D38 -1.02350 -0.00001 0.00000 0.00244 0.00244 -1.02106 D39 2.68075 -0.00003 0.00000 0.00243 0.00243 2.68318 D40 -1.29149 0.00001 0.00000 0.00175 0.00175 -1.28974 D41 3.08978 0.00003 0.00000 0.00344 0.00344 3.09322 D42 0.51084 0.00002 0.00000 0.00344 0.00344 0.51428 D43 3.06063 0.00000 0.00000 0.00137 0.00137 3.06200 D44 1.15872 0.00002 0.00000 0.00306 0.00306 1.16177 D45 -1.42022 0.00001 0.00000 0.00305 0.00305 -1.41717 D46 -0.87802 -0.00006 0.00000 -0.00166 -0.00166 -0.87968 D47 1.02590 -0.00004 0.00000 -0.00337 -0.00337 1.02254 D48 -2.67662 -0.00006 0.00000 -0.00276 -0.00276 -2.67938 D49 1.29102 -0.00004 0.00000 -0.00177 -0.00177 1.28926 D50 -3.08824 -0.00002 0.00000 -0.00347 -0.00347 -3.09171 D51 -0.50758 -0.00004 0.00000 -0.00287 -0.00287 -0.51045 D52 -3.06034 -0.00003 0.00000 -0.00187 -0.00187 -3.06221 D53 -1.15642 -0.00001 0.00000 -0.00358 -0.00358 -1.16000 D54 1.42424 -0.00003 0.00000 -0.00298 -0.00298 1.42127 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.011261 0.001800 NO RMS Displacement 0.002003 0.001200 NO Predicted change in Energy=-9.585602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794570 0.716777 -0.461912 2 6 0 -0.806274 -0.742297 -0.417743 3 6 0 -1.992189 -1.400639 0.115083 4 6 0 -3.068045 -0.689553 0.530578 5 6 0 -3.056676 0.757680 0.486218 6 6 0 -1.969887 1.425035 0.028746 7 6 0 0.371946 1.382356 -0.753731 8 6 0 0.348899 -1.442693 -0.669569 9 1 0 -1.982980 -2.489945 0.149622 10 1 0 -3.963901 -1.179004 0.911311 11 1 0 -3.944654 1.283521 0.835604 12 1 0 -1.943562 2.514133 -0.003375 13 1 0 1.109582 1.034308 -1.470625 14 1 0 1.091342 -1.149843 -1.405909 15 16 0 1.597401 0.002115 0.730350 16 8 0 1.122242 0.044106 2.071982 17 8 0 2.944581 -0.019103 0.264201 18 1 0 0.441703 -2.488243 -0.398841 19 1 0 0.481912 2.440449 -0.545353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459790 0.000000 3 C 2.500133 1.457295 0.000000 4 C 2.851576 2.453100 1.354897 0.000000 5 C 2.453109 2.851558 2.434998 1.447957 0.000000 6 C 1.457307 2.500135 2.827080 2.435009 1.354900 7 C 1.374378 2.452600 3.753536 4.216135 3.699073 8 C 2.452336 1.374189 2.469441 3.699065 4.216091 9 H 3.474098 2.181928 1.089892 2.136330 3.437032 10 H 3.940100 3.453650 2.137931 1.089531 2.180483 11 H 3.453661 3.940081 3.396466 2.180482 1.089534 12 H 2.181954 3.474113 3.916865 3.437029 2.136317 13 H 2.178101 2.816983 4.250226 4.942578 4.611232 14 H 2.816393 2.177962 3.447387 4.611112 4.942150 15 S 2.766543 2.765849 3.902746 4.720667 4.721325 16 O 3.247657 3.245972 3.951762 4.524676 4.526278 17 O 3.879435 3.880332 5.128604 6.055752 6.055392 18 H 3.435768 2.146190 2.714927 4.051844 4.853658 19 H 2.146489 3.435926 4.616417 4.853528 4.051846 6 7 8 9 10 6 C 0.000000 7 C 2.469468 0.000000 8 C 3.753435 2.826396 0.000000 9 H 3.916867 4.621303 2.684301 0.000000 10 H 3.396474 5.304008 4.600974 2.494550 0.000000 11 H 2.137931 4.600955 5.303996 4.307874 2.463764 12 H 1.089889 2.684312 4.621218 5.006571 4.307863 13 H 3.447305 1.085901 2.712169 4.960797 6.025994 14 H 4.249630 2.711992 1.085900 3.696892 5.561101 15 S 3.904164 2.368396 2.367699 4.400765 5.688222 16 O 3.955128 3.215355 3.213211 4.445142 5.358358 17 O 5.127667 3.101407 3.104207 5.513533 7.035002 18 H 4.616529 3.887461 1.084012 2.485941 4.779116 19 H 2.715138 1.084009 3.887404 5.555850 5.915029 11 12 13 14 15 11 H 0.000000 12 H 2.494526 0.000000 13 H 5.561124 3.696538 0.000000 14 H 6.025520 4.960087 2.185186 0.000000 15 S 5.689240 4.403068 2.479452 2.479255 0.000000 16 O 5.360804 4.450539 3.678413 3.677254 1.423908 17 O 7.034550 5.512062 2.736150 2.739040 1.425707 18 H 5.915250 5.556046 3.742078 1.796533 2.968601 19 H 4.779122 2.486381 1.796478 3.741947 2.969379 16 17 18 19 16 O 0.000000 17 O 2.567681 0.000000 18 H 3.602900 3.577803 0.000000 19 H 3.605957 3.573446 4.931033 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 0.656272 -0.731283 -0.643690 2 6 0 0.656159 0.728505 -0.646181 3 6 0 1.801585 1.413243 -0.060653 4 6 0 2.853090 0.724647 0.445231 5 6 0 2.853477 -0.723309 0.447170 6 6 0 1.802219 -1.413835 -0.056602 7 6 0 -0.485130 -1.415395 -0.987357 8 6 0 -0.484878 1.410995 -0.993510 9 1 0 1.783491 2.502984 -0.062094 10 1 0 3.719797 1.233348 0.866087 11 1 0 3.720569 -1.230414 0.869164 12 1 0 1.784698 -2.503582 -0.055015 13 1 0 -1.177645 -1.096496 -1.760602 14 1 0 -1.177007 1.088685 -1.765685 15 16 0 -1.811253 0.001465 0.370291 16 8 0 -1.422422 0.006266 1.740073 17 8 0 -3.126048 -0.003276 -0.181008 18 1 0 -0.601198 2.463866 -0.763262 19 1 0 -0.601657 -2.467155 -0.752206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057106 0.7009699 0.6544655 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 337.7053805026 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000215 0.000129 Ang= -0.05 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) = 0.400202655271E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0001 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 0.000097136 0.000096037 0.000030157 2 6 -0.000071839 0.000055067 -0.000034429 3 6 0.000009190 -0.000023609 -0.000005031 4 6 -0.000017181 -0.000008472 0.000001831 5 6 -0.000017227 0.000009691 -0.000001560 6 6 0.000019593 0.000014396 0.000014522 7 6 -0.000062709 -0.000057402 0.000006598 8 6 0.000112260 -0.000100854 -0.000024330 9 1 0.000001139 -0.000002348 -0.000005395 10 1 -0.000002098 0.000004681 0.000006877 11 1 -0.000002442 -0.000004491 0.000007751 12 1 0.000003915 0.000001756 -0.000008774 13 1 -0.000007703 -0.000015164 0.000024155 14 1 -0.000012496 0.000011448 -0.000004123 15 16 -0.000049068 0.000075396 -0.000036297 16 8 0.000012065 0.000000162 0.000015638 17 8 -0.000003746 -0.000042323 0.000010319 18 1 0.000011462 -0.000008115 0.000009494 19 1 -0.000020252 -0.000005855 -0.000007405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112260 RMS 0.000036463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105777 RMS 0.000018950 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05629 0.00478 0.00581 0.00633 0.01170 Eigenvalues --- 0.01210 0.01307 0.01578 0.01910 0.02214 Eigenvalues --- 0.02284 0.02625 0.02738 0.02808 0.02956 Eigenvalues --- 0.03249 0.03509 0.03621 0.03943 0.04470 Eigenvalues --- 0.04664 0.05098 0.05208 0.06090 0.10241 Eigenvalues --- 0.10489 0.10689 0.10907 0.11429 0.11586 Eigenvalues --- 0.14987 0.15347 0.16147 0.25748 0.25772 Eigenvalues --- 0.26198 0.26325 0.27035 0.27088 0.27699 Eigenvalues --- 0.28122 0.32716 0.38150 0.40531 0.47795 Eigenvalues --- 0.50046 0.51326 0.52137 0.53577 0.54294 Eigenvalues --- 0.71473 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59713 -0.57310 0.21722 -0.21023 0.18611 A31 D22 A22 A28 D20 1 0.16218 -0.15864 0.13214 0.09753 -0.09644 RFO step: Lambda0=8.833298690D-09 Lambda=-4.79618024D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072141 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75860 0.00003 0.00000 0.00009 0.00009 2.75869 R2 2.75391 0.00000 0.00000 -0.00005 -0.00005 2.75386 R3 2.59720 -0.00011 0.00000 -0.00033 -0.00033 2.59687 R4 2.75389 0.00001 0.00000 -0.00004 -0.00004 2.75385 R5 2.59684 0.00010 0.00000 0.00044 0.00044 2.59728 R6 2.56038 0.00003 0.00000 0.00008 0.00008 2.56047 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73624 0.00002 0.00000 0.00002 0.00002 2.73626 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00003 0.00000 0.00006 0.00006 2.56045 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05206 -0.00002 0.00000 -0.00004 -0.00004 2.05202 R14 4.47562 -0.00003 0.00000 -0.00005 -0.00005 4.47557 R15 2.04848 -0.00001 0.00000 -0.00003 -0.00003 2.04845 R16 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R17 4.47430 0.00000 0.00000 -0.00001 -0.00001 4.47429 R18 2.04849 0.00001 0.00000 -0.00004 -0.00004 2.04845 R19 2.69080 0.00001 0.00000 0.00006 0.00006 2.69086 R20 2.69420 -0.00001 0.00000 0.00001 0.00001 2.69421 A1 2.05908 0.00000 0.00000 0.00008 0.00008 2.05916 A2 2.09124 0.00000 0.00000 -0.00027 -0.00027 2.09098 A3 2.11841 -0.00001 0.00000 0.00025 0.00025 2.11866 A4 2.05909 0.00000 0.00000 -0.00002 -0.00002 2.05907 A5 2.09110 0.00000 0.00000 0.00005 0.00005 2.09115 A6 2.11862 -0.00001 0.00000 -0.00010 -0.00010 2.11852 A7 2.11906 -0.00001 0.00000 -0.00003 -0.00003 2.11903 A8 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A9 2.11945 0.00001 0.00000 0.00004 0.00004 2.11948 A10 2.10474 0.00000 0.00000 0.00003 0.00003 2.10477 A11 2.12268 0.00001 0.00000 0.00005 0.00005 2.12273 A12 2.05575 -0.00001 0.00000 -0.00008 -0.00008 2.05567 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A14 2.05575 -0.00001 0.00000 -0.00007 -0.00007 2.05568 A15 2.12267 0.00001 0.00000 0.00006 0.00006 2.12274 A16 2.11906 0.00000 0.00000 -0.00006 -0.00006 2.11900 A17 2.04457 -0.00001 0.00000 -0.00004 -0.00004 2.04454 A18 2.11942 0.00001 0.00000 0.00009 0.00009 2.11952 A19 2.16700 0.00000 0.00000 -0.00016 -0.00016 2.16684 A20 1.59469 0.00000 0.00000 -0.00038 -0.00038 1.59431 A21 2.11529 -0.00001 0.00000 0.00001 0.00001 2.11530 A22 1.44589 -0.00001 0.00000 -0.00039 -0.00039 1.44550 A23 1.95072 0.00001 0.00000 0.00028 0.00028 1.95100 A24 1.97784 0.00000 0.00000 0.00037 0.00037 1.97821 A25 2.16706 -0.00002 0.00000 -0.00052 -0.00052 2.16654 A26 1.59470 -0.00004 0.00000 -0.00041 -0.00041 1.59428 A27 2.11507 0.00002 0.00000 0.00027 0.00027 2.11534 A28 1.44631 0.00002 0.00000 0.00014 0.00014 1.44645 A29 1.95081 0.00000 0.00000 0.00029 0.00029 1.95110 A30 1.97769 0.00001 0.00000 0.00006 0.00006 1.97774 A31 1.27896 0.00002 0.00000 -0.00009 -0.00009 1.27887 A32 1.98293 -0.00001 0.00000 -0.00036 -0.00036 1.98256 A33 1.86786 0.00002 0.00000 0.00103 0.00103 1.86890 A34 1.98136 0.00002 0.00000 0.00061 0.00061 1.98197 A35 1.87116 -0.00004 0.00000 -0.00084 -0.00084 1.87032 A36 2.24443 -0.00001 0.00000 -0.00026 -0.00026 2.24417 D1 -0.00068 0.00000 0.00000 -0.00009 -0.00009 -0.00077 D2 -2.96349 0.00001 0.00000 0.00038 0.00038 -2.96311 D3 2.96163 0.00000 0.00000 0.00034 0.00034 2.96197 D4 -0.00118 0.00001 0.00000 0.00081 0.00081 -0.00037 D5 -0.02511 0.00000 0.00000 0.00002 0.00002 -0.02509 D6 3.13358 0.00000 0.00000 0.00015 0.00015 3.13373 D7 -2.98449 0.00000 0.00000 -0.00035 -0.00035 -2.98484 D8 0.17420 0.00000 0.00000 -0.00022 -0.00022 0.17398 D9 0.64390 -0.00002 0.00000 -0.00168 -0.00168 0.64223 D10 -0.79210 -0.00001 0.00000 -0.00096 -0.00096 -0.79306 D11 -2.86063 -0.00002 0.00000 -0.00115 -0.00115 -2.86178 D12 -2.68321 -0.00001 0.00000 -0.00126 -0.00126 -2.68447 D13 2.16397 -0.00001 0.00000 -0.00054 -0.00054 2.16343 D14 0.09544 -0.00001 0.00000 -0.00073 -0.00073 0.09471 D15 0.02604 0.00000 0.00000 0.00013 0.00013 0.02617 D16 -3.13274 0.00000 0.00000 0.00027 0.00027 -3.13247 D17 2.98589 -0.00001 0.00000 -0.00033 -0.00033 2.98555 D18 -0.17290 -0.00001 0.00000 -0.00019 -0.00019 -0.17309 D19 -0.64264 0.00000 0.00000 0.00002 0.00002 -0.64263 D20 0.79388 -0.00001 0.00000 -0.00006 -0.00006 0.79382 D21 2.86214 -0.00002 0.00000 -0.00019 -0.00019 2.86195 D22 2.68398 0.00001 0.00000 0.00049 0.00049 2.68447 D23 -2.16269 0.00000 0.00000 0.00042 0.00042 -2.16227 D24 -0.09443 -0.00001 0.00000 0.00029 0.00029 -0.09414 D25 -0.02624 0.00000 0.00000 -0.00010 -0.00010 -0.02634 D26 3.12039 0.00000 0.00000 0.00008 0.00008 3.12047 D27 3.13329 0.00000 0.00000 -0.00025 -0.00025 3.13304 D28 -0.00327 0.00000 0.00000 -0.00007 -0.00007 -0.00334 D29 -0.00025 0.00000 0.00000 0.00003 0.00003 -0.00022 D30 -3.13700 0.00000 0.00000 0.00009 0.00009 -3.13692 D31 3.13650 0.00000 0.00000 -0.00015 -0.00015 3.13635 D32 -0.00026 0.00000 0.00000 -0.00009 -0.00009 -0.00035 D33 0.02624 0.00000 0.00000 0.00001 0.00001 0.02625 D34 -3.13318 0.00000 0.00000 -0.00013 -0.00013 -3.13331 D35 -3.12037 0.00000 0.00000 -0.00005 -0.00005 -3.12042 D36 0.00339 -0.00001 0.00000 -0.00019 -0.00019 0.00320 D37 0.87916 0.00003 0.00000 0.00084 0.00084 0.88000 D38 -1.02106 0.00000 0.00000 0.00014 0.00015 -1.02092 D39 2.68318 0.00000 0.00000 -0.00032 -0.00032 2.68286 D40 -1.28974 0.00003 0.00000 0.00093 0.00093 -1.28881 D41 3.09322 0.00000 0.00000 0.00023 0.00023 3.09346 D42 0.51428 -0.00001 0.00000 -0.00023 -0.00023 0.51405 D43 3.06200 0.00002 0.00000 0.00078 0.00078 3.06277 D44 1.16177 -0.00001 0.00000 0.00008 0.00008 1.16185 D45 -1.41717 -0.00002 0.00000 -0.00038 -0.00038 -1.41756 D46 -0.87968 0.00002 0.00000 -0.00030 -0.00030 -0.87997 D47 1.02254 0.00001 0.00000 -0.00083 -0.00083 1.02171 D48 -2.67938 -0.00002 0.00000 -0.00158 -0.00158 -2.68096 D49 1.28926 0.00001 0.00000 -0.00077 -0.00077 1.28849 D50 -3.09171 0.00000 0.00000 -0.00130 -0.00130 -3.09301 D51 -0.51045 -0.00003 0.00000 -0.00205 -0.00205 -0.51250 D52 -3.06221 0.00001 0.00000 -0.00040 -0.00040 -3.06261 D53 -1.16000 0.00001 0.00000 -0.00093 -0.00093 -1.16093 D54 1.42127 -0.00002 0.00000 -0.00168 -0.00168 1.41959 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003110 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.354016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794562 0.716977 -0.461918 2 6 0 -0.806230 -0.742157 -0.418149 3 6 0 -1.991988 -1.400626 0.114814 4 6 0 -3.067801 -0.689593 0.530658 5 6 0 -3.056451 0.757660 0.486648 6 6 0 -1.969732 1.425159 0.029121 7 6 0 0.371801 1.382243 -0.754256 8 6 0 0.349179 -1.442623 -0.669971 9 1 0 -1.982669 -2.489933 0.149298 10 1 0 -3.963565 -1.179064 0.911588 11 1 0 -3.944382 1.283344 0.836395 12 1 0 -1.943382 2.514259 -0.002886 13 1 0 1.109512 1.033277 -1.470596 14 1 0 1.091468 -1.149138 -1.406206 15 16 0 1.596636 0.002393 0.730656 16 8 0 1.120859 0.045435 2.072070 17 8 0 2.944143 -0.020749 0.265523 18 1 0 0.442243 -2.488183 -0.399456 19 1 0 0.481795 2.440475 -0.546693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500139 1.457276 0.000000 4 C 2.851537 2.453100 1.354942 0.000000 5 C 2.453075 2.851596 2.435065 1.447966 0.000000 6 C 1.457281 2.500209 2.827172 2.435050 1.354933 7 C 1.374206 2.452305 3.753284 4.215966 3.699035 8 C 2.452610 1.374422 2.469557 3.699231 4.216317 9 H 3.474113 2.181909 1.089893 2.136392 3.437103 10 H 3.940060 3.453672 2.138002 1.089534 2.180443 11 H 3.453659 3.940118 3.396500 2.180447 1.089536 12 H 2.181908 3.474162 3.916956 3.437100 2.136400 13 H 2.177837 2.816004 4.249319 4.941987 4.611075 14 H 2.816234 2.177877 3.447383 4.611089 4.942065 15 S 2.765987 2.765478 3.902044 4.719725 4.720295 16 O 3.246675 3.245792 3.951172 4.523393 4.524461 17 O 3.879604 3.879837 5.127589 6.054843 6.054911 18 H 3.436079 2.146542 2.715279 4.052215 4.854023 19 H 2.146326 3.435793 4.616411 4.853621 4.052017 6 7 8 9 10 6 C 0.000000 7 C 2.469473 0.000000 8 C 3.753698 2.826213 0.000000 9 H 3.916958 4.621005 2.684321 0.000000 10 H 3.396483 5.303841 4.601146 2.494677 0.000000 11 H 2.138000 4.601020 5.304215 4.307904 2.463630 12 H 1.089889 2.684416 4.621445 5.006660 4.307904 13 H 3.447385 1.085881 2.710939 4.959703 6.025393 14 H 4.249484 2.711245 1.085895 3.696977 5.561153 15 S 3.903254 2.368369 2.367694 4.400124 5.687214 16 O 3.953357 3.215006 3.213814 4.444889 5.357004 17 O 5.127642 3.102464 3.103340 5.512156 7.033884 18 H 4.616877 3.887292 1.083991 2.486229 4.779516 19 H 2.715218 1.083991 3.887317 5.555800 5.915139 11 12 13 14 15 11 H 0.000000 12 H 2.494704 0.000000 13 H 5.561167 3.696977 0.000000 14 H 6.025447 4.959849 2.183440 0.000000 15 S 5.688136 4.402190 2.479017 2.479394 0.000000 16 O 5.358729 4.448608 3.677832 3.677808 1.423941 17 O 7.034084 5.512369 2.736961 2.738676 1.425714 18 H 5.915592 5.556339 3.740758 1.796685 2.968626 19 H 4.779427 2.486494 1.796617 3.741094 2.969635 16 17 18 19 16 O 0.000000 17 O 2.567558 0.000000 18 H 3.603912 3.576301 0.000000 19 H 3.605903 3.574980 4.931015 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 0.656155 -0.730831 -0.644425 2 6 0 0.655867 0.729005 -0.646093 3 6 0 1.801035 1.413511 -0.059837 4 6 0 2.852537 0.724671 0.445841 5 6 0 2.853085 -0.723294 0.446914 6 6 0 1.801992 -1.413660 -0.057511 7 6 0 -0.484976 -1.414484 -0.989214 8 6 0 -0.485473 1.411727 -0.992893 9 1 0 1.782712 2.503249 -0.060426 10 1 0 3.719073 1.233141 0.867335 11 1 0 3.720151 -1.230489 0.868858 12 1 0 1.784560 -2.503409 -0.056727 13 1 0 -1.177622 -1.094079 -1.761691 14 1 0 -1.177394 1.089358 -1.765221 15 16 0 -1.810727 0.000726 0.370468 16 8 0 -1.421296 0.003368 1.740119 17 8 0 -3.125910 -0.001748 -0.179938 18 1 0 -0.602164 2.464392 -0.761993 19 1 0 -0.601367 -2.466619 -0.755760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053581 0.7011492 0.6546702 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 337.7150549393 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 -0.000054 -0.000038 Ang= -0.05 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) = 0.400184993418E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0001 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 -0.000020062 -0.000039363 -0.000005705 2 6 0.000091634 -0.000098156 -0.000001905 3 6 -0.000026761 0.000003750 0.000003092 4 6 0.000023983 -0.000025430 -0.000001285 5 6 0.000015534 0.000022120 -0.000014772 6 6 -0.000032783 -0.000004799 0.000011546 7 6 0.000043515 0.000037713 -0.000008853 8 6 -0.000114381 0.000081617 0.000013574 9 1 -0.000006577 0.000000489 -0.000009829 10 1 0.000002279 -0.000001756 0.000000945 11 1 0.000003602 0.000001392 0.000004314 12 1 -0.000001108 -0.000000433 0.000001125 13 1 0.000005151 0.000019557 -0.000015832 14 1 0.000006329 -0.000016428 -0.000003266 15 16 0.000013599 0.000031619 0.000026047 16 8 0.000002870 -0.000003296 -0.000000349 17 8 -0.000004106 -0.000019864 -0.000004287 18 1 -0.000005657 0.000008271 0.000005308 19 1 0.000002941 0.000002996 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114381 RMS 0.000029944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120419 RMS 0.000015849 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05519 0.00259 0.00589 0.00633 0.01072 Eigenvalues --- 0.01210 0.01256 0.01629 0.01897 0.02185 Eigenvalues --- 0.02303 0.02624 0.02735 0.02774 0.02963 Eigenvalues --- 0.03261 0.03463 0.03623 0.03968 0.04509 Eigenvalues --- 0.04625 0.05118 0.05252 0.06080 0.10229 Eigenvalues --- 0.10513 0.10752 0.10908 0.11427 0.11602 Eigenvalues --- 0.14990 0.15350 0.16161 0.25749 0.25776 Eigenvalues --- 0.26208 0.26326 0.27034 0.27110 0.27700 Eigenvalues --- 0.28122 0.32806 0.38429 0.40717 0.47846 Eigenvalues --- 0.50045 0.51327 0.52227 0.53590 0.54296 Eigenvalues --- 0.71542 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59408 -0.57105 0.22951 -0.20741 0.19470 A31 D22 A22 D20 A28 1 0.16226 -0.15878 0.13584 -0.09899 0.09131 RFO step: Lambda0=7.289136843D-09 Lambda=-2.20920931D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060281 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00002 0.00000 -0.00001 -0.00001 2.75868 R2 2.75386 0.00002 0.00000 0.00000 0.00000 2.75387 R3 2.59687 0.00006 0.00000 0.00031 0.00031 2.59718 R4 2.75385 0.00001 0.00000 -0.00001 -0.00001 2.75385 R5 2.59728 -0.00012 0.00000 -0.00040 -0.00040 2.59689 R6 2.56047 -0.00003 0.00000 -0.00005 -0.00005 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73626 0.00002 0.00000 0.00002 0.00002 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56045 -0.00002 0.00000 -0.00003 -0.00003 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05202 0.00001 0.00000 -0.00001 -0.00001 2.05200 R14 4.47557 0.00001 0.00000 0.00000 0.00000 4.47557 R15 2.04845 0.00000 0.00000 0.00001 0.00001 2.04845 R16 2.05204 0.00000 0.00000 0.00006 0.00006 2.05211 R17 4.47429 0.00002 0.00000 0.00009 0.00009 4.47438 R18 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04843 R19 2.69086 0.00000 0.00000 0.00001 0.00001 2.69087 R20 2.69421 0.00000 0.00000 -0.00002 -0.00002 2.69419 A1 2.05916 -0.00001 0.00000 -0.00006 -0.00006 2.05910 A2 2.09098 0.00001 0.00000 0.00017 0.00017 2.09115 A3 2.11866 0.00000 0.00000 -0.00014 -0.00014 2.11853 A4 2.05907 0.00000 0.00000 0.00005 0.00005 2.05912 A5 2.09115 0.00000 0.00000 -0.00022 -0.00022 2.09093 A6 2.11852 -0.00001 0.00000 0.00016 0.00016 2.11868 A7 2.11903 0.00000 0.00000 -0.00001 -0.00001 2.11902 A8 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00001 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00002 0.00002 2.11903 A17 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A18 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11949 A19 2.16684 -0.00001 0.00000 -0.00002 -0.00002 2.16682 A20 1.59431 -0.00003 0.00000 -0.00020 -0.00020 1.59412 A21 2.11530 0.00002 0.00000 0.00008 0.00008 2.11538 A22 1.44550 0.00002 0.00000 0.00053 0.00053 1.44603 A23 1.95100 -0.00001 0.00000 -0.00013 -0.00013 1.95087 A24 1.97821 0.00000 0.00000 -0.00011 -0.00011 1.97810 A25 2.16654 0.00002 0.00000 0.00014 0.00014 2.16668 A26 1.59428 0.00002 0.00000 0.00016 0.00016 1.59445 A27 2.11534 -0.00002 0.00000 0.00004 0.00004 2.11537 A28 1.44645 0.00000 0.00000 0.00020 0.00020 1.44665 A29 1.95110 0.00000 0.00000 -0.00023 -0.00023 1.95086 A30 1.97774 0.00000 0.00000 -0.00019 -0.00019 1.97756 A31 1.27887 0.00000 0.00000 -0.00006 -0.00006 1.27881 A32 1.98256 0.00001 0.00000 -0.00089 -0.00089 1.98167 A33 1.86890 0.00000 0.00000 0.00139 0.00139 1.87028 A34 1.98197 -0.00001 0.00000 0.00015 0.00015 1.98212 A35 1.87032 0.00000 0.00000 -0.00061 -0.00061 1.86971 A36 2.24417 0.00000 0.00000 0.00001 0.00001 2.24418 D1 -0.00077 0.00000 0.00000 0.00030 0.00030 -0.00047 D2 -2.96311 0.00000 0.00000 0.00033 0.00033 -2.96277 D3 2.96197 0.00000 0.00000 0.00019 0.00019 2.96216 D4 -0.00037 0.00001 0.00000 0.00022 0.00022 -0.00015 D5 -0.02509 0.00000 0.00000 0.00000 0.00000 -0.02509 D6 3.13373 0.00000 0.00000 -0.00002 -0.00002 3.13371 D7 -2.98484 0.00000 0.00000 0.00008 0.00008 -2.98476 D8 0.17398 0.00000 0.00000 0.00007 0.00007 0.17405 D9 0.64223 0.00001 0.00000 0.00029 0.00029 0.64252 D10 -0.79306 -0.00001 0.00000 -0.00021 -0.00021 -0.79327 D11 -2.86178 0.00000 0.00000 0.00003 0.00003 -2.86175 D12 -2.68447 0.00001 0.00000 0.00019 0.00019 -2.68428 D13 2.16343 -0.00001 0.00000 -0.00032 -0.00032 2.16311 D14 0.09471 0.00000 0.00000 -0.00007 -0.00007 0.09463 D15 0.02617 -0.00001 0.00000 -0.00046 -0.00046 0.02571 D16 -3.13247 -0.00001 0.00000 -0.00042 -0.00042 -3.13289 D17 2.98555 -0.00001 0.00000 -0.00053 -0.00053 2.98502 D18 -0.17309 -0.00001 0.00000 -0.00050 -0.00050 -0.17359 D19 -0.64263 -0.00001 0.00000 -0.00042 -0.00042 -0.64304 D20 0.79382 0.00000 0.00000 -0.00008 -0.00008 0.79374 D21 2.86195 0.00000 0.00000 -0.00018 -0.00018 2.86178 D22 2.68447 -0.00001 0.00000 -0.00037 -0.00037 2.68410 D23 -2.16227 0.00000 0.00000 -0.00003 -0.00003 -2.16230 D24 -0.09414 0.00000 0.00000 -0.00013 -0.00013 -0.09427 D25 -0.02634 0.00000 0.00000 0.00030 0.00030 -0.02604 D26 3.12047 0.00000 0.00000 0.00033 0.00033 3.12080 D27 3.13304 0.00000 0.00000 0.00026 0.00026 3.13330 D28 -0.00334 0.00000 0.00000 0.00029 0.00029 -0.00305 D29 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D30 -3.13692 0.00000 0.00000 0.00012 0.00012 -3.13680 D31 3.13635 0.00000 0.00000 -0.00001 -0.00001 3.13634 D32 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D33 0.02625 0.00000 0.00000 -0.00017 -0.00017 0.02609 D34 -3.13331 0.00000 0.00000 -0.00015 -0.00015 -3.13346 D35 -3.12042 0.00000 0.00000 -0.00027 -0.00027 -3.12069 D36 0.00320 0.00000 0.00000 -0.00025 -0.00025 0.00295 D37 0.88000 -0.00002 0.00000 -0.00005 -0.00005 0.87996 D38 -1.02092 -0.00001 0.00000 -0.00034 -0.00035 -1.02126 D39 2.68286 -0.00002 0.00000 -0.00105 -0.00105 2.68181 D40 -1.28881 -0.00001 0.00000 -0.00003 -0.00003 -1.28883 D41 3.09346 0.00000 0.00000 -0.00032 -0.00032 3.09314 D42 0.51405 -0.00001 0.00000 -0.00103 -0.00103 0.51302 D43 3.06277 -0.00001 0.00000 -0.00010 -0.00010 3.06267 D44 1.16185 0.00000 0.00000 -0.00040 -0.00040 1.16146 D45 -1.41756 -0.00001 0.00000 -0.00110 -0.00110 -1.41865 D46 -0.87997 -0.00002 0.00000 -0.00019 -0.00019 -0.88016 D47 1.02171 -0.00001 0.00000 -0.00122 -0.00122 1.02049 D48 -2.68096 -0.00002 0.00000 -0.00181 -0.00181 -2.68277 D49 1.28849 0.00000 0.00000 -0.00008 -0.00008 1.28841 D50 -3.09301 0.00001 0.00000 -0.00111 -0.00111 -3.09413 D51 -0.51250 0.00000 0.00000 -0.00170 -0.00170 -0.51420 D52 -3.06261 0.00000 0.00000 -0.00026 -0.00026 -3.06286 D53 -1.16093 0.00001 0.00000 -0.00129 -0.00129 -1.16222 D54 1.41959 0.00000 0.00000 -0.00188 -0.00188 1.41771 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003741 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.068207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794538 0.716868 -0.462070 2 6 0 -0.806245 -0.742260 -0.418298 3 6 0 -1.992043 -1.400765 0.114524 4 6 0 -3.067685 -0.689739 0.530736 5 6 0 -3.056250 0.757527 0.486929 6 6 0 -1.969629 1.425019 0.029210 7 6 0 0.371844 1.382388 -0.754514 8 6 0 0.349158 -1.442385 -0.669955 9 1 0 -1.982864 -2.490085 0.148616 10 1 0 -3.963373 -1.179213 0.911843 11 1 0 -3.944011 1.283223 0.837081 12 1 0 -1.943301 2.514123 -0.002765 13 1 0 1.109404 1.033671 -1.471119 14 1 0 1.091419 -1.149037 -1.406321 15 16 0 1.596516 0.002743 0.730723 16 8 0 1.119916 0.047077 2.071807 17 8 0 2.944276 -0.022728 0.266480 18 1 0 0.442482 -2.487890 -0.399344 19 1 0 0.481798 2.440622 -0.546923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459831 0.000000 3 C 2.500170 1.457273 0.000000 4 C 2.851562 2.453067 1.354916 0.000000 5 C 2.453079 2.851547 2.435046 1.447975 0.000000 6 C 1.457283 2.500165 2.827161 2.435048 1.354916 7 C 1.374368 2.452562 3.753549 4.216152 3.699116 8 C 2.452270 1.374213 2.469486 3.699047 4.216016 9 H 3.474133 2.181906 1.089892 2.136374 3.437091 10 H 3.940086 3.453645 2.137977 1.089534 2.180456 11 H 3.453656 3.940068 3.396478 2.180453 1.089533 12 H 2.181913 3.474132 3.916947 3.437091 2.136372 13 H 2.177967 2.816394 4.249673 4.942231 4.611170 14 H 2.816033 2.177794 3.447328 4.610997 4.941917 15 S 2.765840 2.765599 3.902217 4.719566 4.719891 16 O 3.245657 3.245577 3.951139 4.522589 4.522935 17 O 3.880273 3.879826 5.127312 6.054619 6.055057 18 H 3.435786 2.146370 2.715293 4.052119 4.853797 19 H 2.146524 3.436035 4.616672 4.853798 4.052092 6 7 8 9 10 6 C 0.000000 7 C 2.469521 0.000000 8 C 3.753346 2.826129 0.000000 9 H 3.916947 4.621291 2.684410 0.000000 10 H 3.396481 5.304022 4.601007 2.494657 0.000000 11 H 2.137978 4.601045 5.303904 4.307892 2.463647 12 H 1.089891 2.684371 4.621088 5.006653 4.307891 13 H 3.447403 1.085874 2.711216 4.960092 6.025648 14 H 4.249298 2.711227 1.085928 3.696952 5.561090 15 S 3.902868 2.368369 2.367740 4.400568 5.687020 16 O 3.951736 3.214149 3.214004 4.445571 5.356224 17 O 5.128229 3.103899 3.102737 5.511665 7.033461 18 H 4.616579 3.887182 1.083984 2.486478 4.779478 19 H 2.715304 1.083995 3.887219 5.556096 5.915299 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 5.561212 3.696865 0.000000 14 H 6.025305 4.959661 2.183744 0.000000 15 S 5.687564 4.401743 2.479556 2.479653 0.000000 16 O 5.356862 4.446736 3.677744 3.678162 1.423945 17 O 7.034174 5.513303 2.738975 2.738597 1.425702 18 H 5.915350 5.556021 3.740973 1.796565 2.968518 19 H 4.779418 2.486487 1.796536 3.741104 2.969551 16 17 18 19 16 O 0.000000 17 O 2.567560 0.000000 18 H 3.604381 3.574817 0.000000 19 H 3.604719 3.576803 4.930878 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 0.656110 -0.730218 -0.645167 2 6 0 0.655821 0.729613 -0.645737 3 6 0 1.801011 1.413742 -0.059092 4 6 0 2.852331 0.724570 0.446443 5 6 0 2.852818 -0.723404 0.446630 6 6 0 1.801862 -1.413418 -0.058513 7 6 0 -0.485009 -1.413900 -0.990585 8 6 0 -0.485533 1.412229 -0.991867 9 1 0 1.782824 2.503482 -0.059247 10 1 0 3.718759 1.232754 0.868503 11 1 0 3.719697 -1.230893 0.868601 12 1 0 1.784479 -2.503170 -0.058512 13 1 0 -1.177483 -1.093191 -1.763079 14 1 0 -1.177399 1.090552 -1.764580 15 16 0 -1.810675 0.000063 0.370478 16 8 0 -1.420414 0.000396 1.739899 17 8 0 -3.126173 0.000319 -0.179150 18 1 0 -0.602521 2.464663 -0.760100 19 1 0 -0.601338 -2.466214 -0.757890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053391 0.7012064 0.6547278 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 337.7186248193 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000447 -0.000031 0.000001 Ang= -0.05 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) = 0.400182359931E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0001 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 0.000075229 0.000083942 -0.000036867 2 6 -0.000041637 0.000048786 0.000020309 3 6 -0.000011722 -0.000010939 0.000007975 4 6 0.000002200 -0.000007560 0.000007588 5 6 0.000002164 0.000008955 0.000003415 6 6 -0.000011057 0.000007719 0.000000126 7 6 -0.000069831 -0.000054809 0.000013765 8 6 0.000073560 -0.000063755 -0.000040818 9 1 -0.000002655 -0.000000323 -0.000005971 10 1 -0.000002292 -0.000000544 -0.000004516 11 1 -0.000000926 0.000000546 -0.000001415 12 1 0.000001177 0.000000476 0.000003160 13 1 0.000002744 0.000000114 0.000002008 14 1 0.000006644 -0.000003674 0.000017009 15 16 -0.000011147 0.000008874 0.000002226 16 8 0.000011030 -0.000004508 0.000005853 17 8 -0.000005367 0.000005397 -0.000009809 18 1 -0.000004121 -0.000010118 0.000007032 19 1 -0.000013995 -0.000008577 0.000008930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083942 RMS 0.000026497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091385 RMS 0.000014006 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05508 0.00236 0.00611 0.00660 0.00866 Eigenvalues --- 0.01200 0.01236 0.01624 0.01921 0.02172 Eigenvalues --- 0.02313 0.02631 0.02727 0.02753 0.02963 Eigenvalues --- 0.03205 0.03421 0.03643 0.03980 0.04489 Eigenvalues --- 0.04596 0.05110 0.05256 0.06067 0.10194 Eigenvalues --- 0.10527 0.10834 0.10910 0.11426 0.11629 Eigenvalues --- 0.14995 0.15351 0.16182 0.25754 0.25776 Eigenvalues --- 0.26219 0.26327 0.27035 0.27135 0.27700 Eigenvalues --- 0.28122 0.32882 0.38725 0.40823 0.47894 Eigenvalues --- 0.50045 0.51328 0.52328 0.53600 0.54300 Eigenvalues --- 0.71614 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.59173 -0.57986 0.22766 -0.20461 0.19133 A31 D22 A22 A28 R5 1 0.16016 -0.15786 0.13099 0.09518 0.09382 RFO step: Lambda0=2.836751320D-10 Lambda=-1.64214931D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058027 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75868 0.00003 0.00000 0.00001 0.00001 2.75869 R2 2.75387 0.00001 0.00000 0.00003 0.00003 2.75390 R3 2.59718 -0.00009 0.00000 -0.00015 -0.00015 2.59703 R4 2.75385 0.00002 0.00000 0.00006 0.00006 2.75391 R5 2.59689 0.00008 0.00000 0.00007 0.00007 2.59696 R6 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73628 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05200 0.00000 0.00000 0.00002 0.00002 2.05202 R14 4.47557 0.00000 0.00000 -0.00066 -0.00066 4.47491 R15 2.04845 -0.00001 0.00000 0.00003 0.00003 2.04849 R16 2.05211 -0.00001 0.00000 -0.00007 -0.00007 2.05204 R17 4.47438 0.00000 0.00000 0.00065 0.00065 4.47503 R18 2.04843 0.00001 0.00000 0.00003 0.00003 2.04846 R19 2.69087 0.00000 0.00000 -0.00003 -0.00003 2.69083 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69420 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00003 0.00003 2.09119 A3 2.11853 0.00000 0.00000 -0.00004 -0.00004 2.11849 A4 2.05912 0.00000 0.00000 -0.00004 -0.00004 2.05908 A5 2.09093 0.00000 0.00000 0.00024 0.00024 2.09117 A6 2.11868 0.00000 0.00000 -0.00019 -0.00019 2.11849 A7 2.11902 0.00000 0.00000 0.00004 0.00004 2.11906 A8 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A9 2.11949 0.00000 0.00000 -0.00002 -0.00002 2.11948 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A11 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A16 2.11903 0.00000 0.00000 0.00003 0.00003 2.11905 A17 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A19 2.16682 0.00001 0.00000 0.00013 0.00013 2.16695 A20 1.59412 0.00002 0.00000 0.00024 0.00024 1.59436 A21 2.11538 -0.00002 0.00000 -0.00015 -0.00015 2.11523 A22 1.44603 -0.00001 0.00000 0.00009 0.00009 1.44612 A23 1.95087 0.00001 0.00000 -0.00002 -0.00002 1.95085 A24 1.97810 0.00000 0.00000 -0.00019 -0.00019 1.97792 A25 2.16668 -0.00001 0.00000 0.00023 0.00023 2.16692 A26 1.59445 -0.00002 0.00000 -0.00008 -0.00008 1.59436 A27 2.11537 0.00001 0.00000 -0.00018 -0.00018 2.11519 A28 1.44665 0.00000 0.00000 -0.00061 -0.00061 1.44605 A29 1.95086 0.00000 0.00000 0.00009 0.00009 1.95095 A30 1.97756 0.00001 0.00000 0.00036 0.00036 1.97792 A31 1.27881 0.00001 0.00000 0.00017 0.00017 1.27898 A32 1.98167 0.00000 0.00000 0.00061 0.00061 1.98228 A33 1.87028 0.00000 0.00000 -0.00109 -0.00109 1.86920 A34 1.98212 0.00001 0.00000 0.00032 0.00032 1.98244 A35 1.86971 -0.00001 0.00000 -0.00013 -0.00013 1.86958 A36 2.24418 0.00000 0.00000 0.00011 0.00011 2.24429 D1 -0.00047 0.00000 0.00000 0.00029 0.00029 -0.00018 D2 -2.96277 0.00000 0.00000 0.00024 0.00024 -2.96254 D3 2.96216 0.00000 0.00000 0.00023 0.00023 2.96238 D4 -0.00015 0.00000 0.00000 0.00018 0.00018 0.00002 D5 -0.02509 0.00000 0.00000 -0.00010 -0.00010 -0.02519 D6 3.13371 0.00000 0.00000 -0.00010 -0.00010 3.13361 D7 -2.98476 0.00000 0.00000 -0.00004 -0.00004 -2.98480 D8 0.17405 0.00000 0.00000 -0.00005 -0.00005 0.17400 D9 0.64252 0.00000 0.00000 0.00026 0.00026 0.64278 D10 -0.79327 0.00000 0.00000 -0.00001 -0.00001 -0.79328 D11 -2.86175 0.00000 0.00000 0.00011 0.00011 -2.86164 D12 -2.68428 0.00000 0.00000 0.00020 0.00020 -2.68408 D13 2.16311 0.00000 0.00000 -0.00007 -0.00007 2.16305 D14 0.09463 0.00000 0.00000 0.00005 0.00005 0.09468 D15 0.02571 0.00000 0.00000 -0.00031 -0.00031 0.02541 D16 -3.13289 -0.00001 0.00000 -0.00038 -0.00038 -3.13327 D17 2.98502 0.00000 0.00000 -0.00021 -0.00021 2.98481 D18 -0.17359 0.00000 0.00000 -0.00028 -0.00028 -0.17387 D19 -0.64304 0.00001 0.00000 0.00029 0.00029 -0.64276 D20 0.79374 0.00000 0.00000 -0.00052 -0.00052 0.79322 D21 2.86178 0.00000 0.00000 -0.00020 -0.00020 2.86158 D22 2.68410 0.00001 0.00000 0.00022 0.00022 2.68432 D23 -2.16230 -0.00001 0.00000 -0.00059 -0.00059 -2.16289 D24 -0.09427 0.00000 0.00000 -0.00027 -0.00027 -0.09453 D25 -0.02604 0.00000 0.00000 0.00012 0.00012 -0.02591 D26 3.12080 0.00000 0.00000 0.00004 0.00004 3.12084 D27 3.13330 0.00000 0.00000 0.00020 0.00020 3.13350 D28 -0.00305 0.00000 0.00000 0.00011 0.00011 -0.00294 D29 -0.00020 0.00000 0.00000 0.00008 0.00008 -0.00012 D30 -3.13680 0.00000 0.00000 0.00001 0.00001 -3.13679 D31 3.13634 0.00000 0.00000 0.00016 0.00016 3.13651 D32 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00016 D33 0.02609 0.00000 0.00000 -0.00009 -0.00009 0.02600 D34 -3.13346 0.00000 0.00000 -0.00009 -0.00009 -3.13355 D35 -3.12069 0.00000 0.00000 -0.00002 -0.00002 -3.12071 D36 0.00295 0.00000 0.00000 -0.00001 -0.00001 0.00293 D37 0.87996 0.00002 0.00000 -0.00023 -0.00023 0.87973 D38 -1.02126 0.00000 0.00000 -0.00054 -0.00054 -1.02180 D39 2.68181 0.00001 0.00000 -0.00007 -0.00007 2.68174 D40 -1.28883 0.00001 0.00000 -0.00032 -0.00032 -1.28916 D41 3.09314 0.00000 0.00000 -0.00063 -0.00063 3.09250 D42 0.51302 0.00000 0.00000 -0.00017 -0.00017 0.51286 D43 3.06267 0.00001 0.00000 -0.00033 -0.00033 3.06234 D44 1.16146 -0.00001 0.00000 -0.00065 -0.00065 1.16081 D45 -1.41865 -0.00001 0.00000 -0.00018 -0.00018 -1.41883 D46 -0.88016 0.00002 0.00000 0.00042 0.00042 -0.87974 D47 1.02049 0.00002 0.00000 0.00109 0.00109 1.02158 D48 -2.68277 0.00001 0.00000 0.00152 0.00152 -2.68125 D49 1.28841 0.00001 0.00000 0.00070 0.00070 1.28911 D50 -3.09413 0.00001 0.00000 0.00137 0.00137 -3.09275 D51 -0.51420 0.00001 0.00000 0.00180 0.00180 -0.51240 D52 -3.06286 0.00001 0.00000 0.00055 0.00055 -3.06231 D53 -1.16222 0.00001 0.00000 0.00123 0.00123 -1.16099 D54 1.41771 0.00001 0.00000 0.00165 0.00165 1.41936 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002678 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-8.196778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794482 0.716785 -0.461971 2 6 0 -0.806254 -0.742348 -0.418262 3 6 0 -1.992287 -1.400794 0.114199 4 6 0 -3.067889 -0.689730 0.530444 5 6 0 -3.056276 0.757548 0.486911 6 6 0 -1.969560 1.424977 0.029331 7 6 0 0.371859 1.382269 -0.754279 8 6 0 0.349054 -1.442811 -0.669619 9 1 0 -1.983320 -2.490129 0.147920 10 1 0 -3.963700 -1.179171 0.911300 11 1 0 -3.944003 1.283289 0.837083 12 1 0 -1.943125 2.514084 -0.002516 13 1 0 1.109446 1.033808 -1.470998 14 1 0 1.091822 -1.149749 -1.405533 15 16 0 1.596702 0.003033 0.730643 16 8 0 1.121255 0.047261 2.072121 17 8 0 2.944029 -0.021350 0.265063 18 1 0 0.441906 -2.488304 -0.398730 19 1 0 0.481694 2.440491 -0.546471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500170 1.457305 0.000000 4 C 2.851587 2.453121 1.354914 0.000000 5 C 2.453110 2.851600 2.435042 1.447979 0.000000 6 C 1.457299 2.500184 2.827136 2.435042 1.354914 7 C 1.374287 2.452520 3.753515 4.216107 3.699046 8 C 2.452478 1.374251 2.469415 3.699024 4.216090 9 H 3.474133 2.181922 1.089894 2.136364 3.437085 10 H 3.940110 3.453696 2.137980 1.089533 2.180460 11 H 3.453686 3.940122 3.396477 2.180460 1.089533 12 H 2.181917 3.474143 3.916925 3.437087 2.136367 13 H 2.177976 2.816539 4.249809 4.942315 4.611178 14 H 2.816452 2.177928 3.447366 4.611162 4.942251 15 S 2.765779 2.765823 3.902765 4.720001 4.720054 16 O 3.246526 3.246657 3.952779 4.524251 4.524286 17 O 3.879418 3.879613 5.127654 6.054776 6.054714 18 H 3.435877 2.146310 2.714971 4.051776 4.853575 19 H 2.146375 3.435944 4.616550 4.853614 4.051840 6 7 8 9 10 6 C 0.000000 7 C 2.469435 0.000000 8 C 3.753493 2.826441 0.000000 9 H 3.916926 4.621287 2.684253 0.000000 10 H 3.396476 5.303980 4.600942 2.494648 0.000000 11 H 2.137981 4.600967 5.303972 4.307889 2.463657 12 H 1.089893 2.684269 4.621269 5.006634 4.307890 13 H 3.447358 1.085885 2.711835 4.960264 6.025731 14 H 4.249719 2.711751 1.085890 3.696800 5.561195 15 S 3.902818 2.368021 2.368085 4.401361 5.687558 16 O 3.952750 3.214401 3.214615 4.447390 5.358023 17 O 5.127454 3.102461 3.102914 5.512473 7.033839 18 H 4.616511 3.887500 1.084001 2.486071 4.779056 19 H 2.715044 1.084012 3.887518 5.556031 5.915114 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 5.561189 3.696734 0.000000 14 H 6.025656 4.960144 2.184609 0.000000 15 S 5.687688 4.401508 2.479342 2.479327 0.000000 16 O 5.358164 4.447444 3.677921 3.678013 1.423927 17 O 7.033795 5.512195 2.737327 2.737672 1.425710 18 H 5.915095 5.556010 3.741743 1.796600 2.969141 19 H 4.779135 2.486172 1.796546 3.741666 2.969084 16 17 18 19 16 O 0.000000 17 O 2.567620 0.000000 18 H 3.604956 3.575906 0.000000 19 H 3.604665 3.575240 4.931169 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 0.655971 -0.729890 -0.645270 2 6 0 0.656068 0.729946 -0.645332 3 6 0 1.801667 1.413530 -0.058772 4 6 0 2.852799 0.723896 0.446520 5 6 0 2.852778 -0.724084 0.446405 6 6 0 1.801564 -1.413607 -0.058868 7 6 0 -0.485267 -1.413149 -0.990809 8 6 0 -0.485068 1.413291 -0.990894 9 1 0 1.783952 2.503279 -0.058860 10 1 0 3.719480 1.231688 0.868530 11 1 0 3.719514 -1.231969 0.868193 12 1 0 1.783830 -2.503355 -0.059169 13 1 0 -1.177694 -1.092250 -1.763281 14 1 0 -1.177545 1.092360 -1.763317 15 16 0 -1.810764 0.000152 0.370500 16 8 0 -1.421670 -0.000024 1.740235 17 8 0 -3.125742 -0.000217 -0.180393 18 1 0 -0.601371 2.465661 -0.758408 19 1 0 -0.601717 -2.465509 -0.758299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052646 0.7011383 0.6546540 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 337.7130549145 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000049 0.000066 Ang= -0.02 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) = 0.400174383918E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0001 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 0.000014202 0.000022740 -0.000017931 2 6 -0.000011440 0.000002423 0.000009576 3 6 -0.000012346 -0.000004465 0.000007729 4 6 0.000006931 -0.000008671 0.000001560 5 6 0.000006261 0.000008348 0.000000352 6 6 -0.000013910 0.000003764 0.000003635 7 6 -0.000013515 0.000001822 -0.000003634 8 6 0.000013784 -0.000016918 -0.000014055 9 1 -0.000000967 0.000000348 -0.000001268 10 1 -0.000001533 -0.000000618 -0.000004057 11 1 -0.000000316 0.000000493 -0.000001003 12 1 0.000000845 -0.000000041 0.000003068 13 1 -0.000000166 -0.000004696 0.000000547 14 1 0.000000091 -0.000001375 0.000000026 15 16 0.000007581 0.000014692 0.000008867 16 8 0.000003259 -0.000004272 0.000003908 17 8 0.000001031 -0.000006440 0.000002605 18 1 0.000003436 -0.000003653 -0.000001156 19 1 -0.000003229 -0.000003484 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022740 RMS 0.000007704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023900 RMS 0.000004305 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05484 0.00446 0.00570 0.00699 0.00794 Eigenvalues --- 0.01208 0.01248 0.01623 0.01929 0.02182 Eigenvalues --- 0.02336 0.02628 0.02696 0.02748 0.02970 Eigenvalues --- 0.03173 0.03408 0.03662 0.04007 0.04480 Eigenvalues --- 0.04590 0.05110 0.05278 0.06063 0.10190 Eigenvalues --- 0.10538 0.10873 0.10916 0.11426 0.11643 Eigenvalues --- 0.14998 0.15354 0.16196 0.25755 0.25777 Eigenvalues --- 0.26225 0.26328 0.27042 0.27147 0.27700 Eigenvalues --- 0.28122 0.32931 0.38930 0.40995 0.47943 Eigenvalues --- 0.50046 0.51329 0.52399 0.53618 0.54303 Eigenvalues --- 0.71668 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.59747 -0.57229 0.22576 -0.20829 0.19057 D22 A31 A22 A28 D42 1 -0.15828 0.15584 0.12532 0.10599 0.09265 RFO step: Lambda0=4.367777293D-09 Lambda=-1.41707472D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00002 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R3 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75390 R5 2.59696 0.00002 0.00000 0.00009 0.00009 2.59705 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47491 0.00001 0.00000 -0.00009 -0.00009 4.47482 R15 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47503 0.00001 0.00000 -0.00017 -0.00017 4.47487 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A2 2.09119 0.00000 0.00000 -0.00003 -0.00003 2.09116 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09117 0.00000 0.00000 -0.00004 -0.00004 2.09113 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11852 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10476 A11 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00002 -0.00002 2.16693 A20 1.59436 0.00001 0.00000 0.00004 0.00004 1.59440 A21 2.11523 0.00000 0.00000 -0.00005 -0.00005 2.11518 A22 1.44612 0.00000 0.00000 0.00002 0.00002 1.44614 A23 1.95085 0.00000 0.00000 0.00005 0.00005 1.95091 A24 1.97792 0.00000 0.00000 0.00000 0.00000 1.97791 A25 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16690 A26 1.59436 0.00000 0.00000 0.00003 0.00003 1.59439 A27 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A28 1.44605 0.00000 0.00000 0.00013 0.00013 1.44618 A29 1.95095 0.00000 0.00000 -0.00004 -0.00004 1.95091 A30 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A31 1.27898 0.00000 0.00000 0.00002 0.00002 1.27899 A32 1.98228 0.00000 0.00000 0.00001 0.00001 1.98228 A33 1.86920 0.00000 0.00000 0.00022 0.00022 1.86942 A34 1.98244 0.00000 0.00000 0.00009 0.00009 1.98253 A35 1.86958 0.00000 0.00000 -0.00017 -0.00017 1.86941 A36 2.24429 0.00000 0.00000 -0.00010 -0.00010 2.24419 D1 -0.00018 0.00000 0.00000 0.00014 0.00014 -0.00003 D2 -2.96254 0.00000 0.00000 0.00007 0.00007 -2.96247 D3 2.96238 0.00000 0.00000 0.00005 0.00005 2.96243 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02519 0.00000 0.00000 -0.00013 -0.00013 -0.02532 D6 3.13361 0.00000 0.00000 -0.00016 -0.00016 3.13346 D7 -2.98480 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17400 0.00000 0.00000 -0.00006 -0.00006 0.17394 D9 0.64278 0.00000 0.00000 0.00009 0.00009 0.64287 D10 -0.79328 0.00000 0.00000 0.00004 0.00004 -0.79324 D11 -2.86164 0.00000 0.00000 0.00004 0.00004 -2.86160 D12 -2.68408 0.00000 0.00000 -0.00001 -0.00001 -2.68409 D13 2.16305 0.00000 0.00000 -0.00006 -0.00006 2.16299 D14 0.09468 0.00000 0.00000 -0.00006 -0.00006 0.09462 D15 0.02541 0.00000 0.00000 -0.00006 -0.00006 0.02535 D16 -3.13327 0.00000 0.00000 -0.00012 -0.00012 -3.13339 D17 2.98481 0.00000 0.00000 0.00001 0.00001 2.98482 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 -0.64276 0.00000 0.00000 -0.00018 -0.00018 -0.64294 D20 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D21 2.86158 0.00000 0.00000 -0.00003 -0.00003 2.86155 D22 2.68432 0.00000 0.00000 -0.00026 -0.00026 2.68406 D23 -2.16289 0.00000 0.00000 -0.00007 -0.00007 -2.16296 D24 -0.09453 0.00000 0.00000 -0.00011 -0.00011 -0.09464 D25 -0.02591 0.00000 0.00000 -0.00005 -0.00005 -0.02596 D26 3.12084 0.00000 0.00000 -0.00012 -0.00012 3.12072 D27 3.13350 0.00000 0.00000 0.00001 0.00001 3.13351 D28 -0.00294 0.00000 0.00000 -0.00006 -0.00006 -0.00299 D29 -0.00012 0.00000 0.00000 0.00008 0.00008 -0.00005 D30 -3.13679 0.00000 0.00000 0.00005 0.00005 -3.13674 D31 3.13651 0.00000 0.00000 0.00014 0.00014 3.13665 D32 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00005 D33 0.02600 0.00000 0.00000 0.00002 0.00002 0.02601 D34 -3.13355 0.00000 0.00000 0.00005 0.00005 -3.13350 D35 -3.12071 0.00000 0.00000 0.00004 0.00004 -3.12067 D36 0.00293 0.00000 0.00000 0.00007 0.00007 0.00300 D37 0.87973 0.00000 0.00000 0.00001 0.00001 0.87974 D38 -1.02180 0.00000 0.00000 -0.00009 -0.00009 -1.02190 D39 2.68174 0.00000 0.00000 -0.00022 -0.00022 2.68152 D40 -1.28916 0.00000 0.00000 0.00004 0.00004 -1.28912 D41 3.09250 0.00000 0.00000 -0.00007 -0.00007 3.09243 D42 0.51286 0.00000 0.00000 -0.00019 -0.00019 0.51266 D43 3.06234 0.00000 0.00000 -0.00003 -0.00003 3.06231 D44 1.16081 0.00000 0.00000 -0.00013 -0.00013 1.16068 D45 -1.41883 0.00000 0.00000 -0.00026 -0.00026 -1.41909 D46 -0.87974 0.00000 0.00000 0.00000 0.00000 -0.87974 D47 1.02158 0.00000 0.00000 0.00000 0.00000 1.02158 D48 -2.68125 0.00000 0.00000 -0.00028 -0.00028 -2.68154 D49 1.28911 0.00000 0.00000 -0.00003 -0.00003 1.28908 D50 -3.09275 0.00000 0.00000 -0.00003 -0.00003 -3.09279 D51 -0.51240 0.00000 0.00000 -0.00031 -0.00031 -0.51272 D52 -3.06231 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D53 -1.16099 0.00000 0.00000 -0.00002 -0.00002 -1.16101 D54 1.41936 0.00000 0.00000 -0.00030 -0.00030 1.41906 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.901508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.437 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5936 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7819 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4128 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1572 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.35 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1939 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8565 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7756 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3262 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1552 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1916 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8523 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7811 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3265 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2801 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.576 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.097 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5853 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1188 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0103 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7408 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7319 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4433 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5429 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0167 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9695 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8286 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4515 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9599 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7865 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9334 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.425 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4556 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5233 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.017 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9619 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8272 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4482 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9564 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8001 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9244 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4163 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4847 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8109 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5363 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1682 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0069 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.725 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7086 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5391 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8034 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.168 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5449 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6524 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8632 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1873 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3846 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4591 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5096 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2931 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4054 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5324 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6246 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8606 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2017 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3586 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4575 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5198 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.3233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794482 0.716785 -0.461971 2 6 0 -0.806254 -0.742348 -0.418262 3 6 0 -1.992287 -1.400794 0.114199 4 6 0 -3.067889 -0.689730 0.530444 5 6 0 -3.056276 0.757548 0.486911 6 6 0 -1.969560 1.424977 0.029331 7 6 0 0.371859 1.382269 -0.754279 8 6 0 0.349054 -1.442811 -0.669619 9 1 0 -1.983320 -2.490129 0.147920 10 1 0 -3.963700 -1.179171 0.911300 11 1 0 -3.944003 1.283289 0.837083 12 1 0 -1.943125 2.514084 -0.002516 13 1 0 1.109446 1.033808 -1.470998 14 1 0 1.091822 -1.149749 -1.405533 15 16 0 1.596702 0.003033 0.730643 16 8 0 1.121255 0.047261 2.072121 17 8 0 2.944029 -0.021350 0.265063 18 1 0 0.441906 -2.488304 -0.398730 19 1 0 0.481694 2.440491 -0.546471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500170 1.457305 0.000000 4 C 2.851587 2.453121 1.354914 0.000000 5 C 2.453110 2.851600 2.435042 1.447979 0.000000 6 C 1.457299 2.500184 2.827136 2.435042 1.354914 7 C 1.374287 2.452520 3.753515 4.216107 3.699046 8 C 2.452478 1.374251 2.469415 3.699024 4.216090 9 H 3.474133 2.181922 1.089894 2.136364 3.437085 10 H 3.940110 3.453696 2.137980 1.089533 2.180460 11 H 3.453686 3.940122 3.396477 2.180460 1.089533 12 H 2.181917 3.474143 3.916925 3.437087 2.136367 13 H 2.177976 2.816539 4.249809 4.942315 4.611178 14 H 2.816452 2.177928 3.447366 4.611162 4.942251 15 S 2.765779 2.765823 3.902765 4.720001 4.720054 16 O 3.246526 3.246657 3.952779 4.524251 4.524286 17 O 3.879418 3.879613 5.127654 6.054776 6.054714 18 H 3.435877 2.146310 2.714971 4.051776 4.853575 19 H 2.146375 3.435944 4.616550 4.853614 4.051840 6 7 8 9 10 6 C 0.000000 7 C 2.469435 0.000000 8 C 3.753493 2.826441 0.000000 9 H 3.916926 4.621287 2.684253 0.000000 10 H 3.396476 5.303980 4.600942 2.494648 0.000000 11 H 2.137981 4.600967 5.303972 4.307889 2.463657 12 H 1.089893 2.684269 4.621269 5.006634 4.307890 13 H 3.447358 1.085885 2.711835 4.960264 6.025731 14 H 4.249719 2.711751 1.085890 3.696800 5.561195 15 S 3.902818 2.368021 2.368085 4.401361 5.687558 16 O 3.952750 3.214401 3.214615 4.447390 5.358023 17 O 5.127454 3.102461 3.102914 5.512473 7.033839 18 H 4.616511 3.887500 1.084001 2.486071 4.779056 19 H 2.715044 1.084012 3.887518 5.556031 5.915114 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 5.561189 3.696734 0.000000 14 H 6.025656 4.960144 2.184609 0.000000 15 S 5.687688 4.401508 2.479342 2.479327 0.000000 16 O 5.358164 4.447444 3.677921 3.678013 1.423927 17 O 7.033795 5.512195 2.737327 2.737672 1.425710 18 H 5.915095 5.556010 3.741743 1.796600 2.969141 19 H 4.779135 2.486172 1.796546 3.741666 2.969084 16 17 18 19 16 O 0.000000 17 O 2.567620 0.000000 18 H 3.604956 3.575906 0.000000 19 H 3.604665 3.575240 4.931169 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 0.655971 -0.729890 -0.645270 2 6 0 0.656068 0.729946 -0.645332 3 6 0 1.801667 1.413530 -0.058772 4 6 0 2.852799 0.723896 0.446520 5 6 0 2.852778 -0.724084 0.446405 6 6 0 1.801564 -1.413607 -0.058868 7 6 0 -0.485267 -1.413149 -0.990809 8 6 0 -0.485068 1.413291 -0.990894 9 1 0 1.783952 2.503279 -0.058860 10 1 0 3.719480 1.231688 0.868530 11 1 0 3.719514 -1.231969 0.868193 12 1 0 1.783830 -2.503355 -0.059169 13 1 0 -1.177694 -1.092250 -1.763281 14 1 0 -1.177545 1.092360 -1.763317 15 16 0 -1.810764 0.000152 0.370500 16 8 0 -1.421670 -0.000024 1.740235 17 8 0 -3.125742 -0.000217 -0.180393 18 1 0 -0.601371 2.465661 -0.758408 19 1 0 -0.601717 -2.465509 -0.758299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052646 0.7011383 0.6546540 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.06069 0.41302 -0.05963 -0.25019 -0.30081 2 1PX -0.02543 0.02946 -0.00347 0.18555 -0.00023 3 1PY 0.01004 0.06035 -0.00581 -0.02712 0.20439 4 1PZ 0.00350 0.03333 0.00416 0.06584 -0.01896 5 2 C 1S 0.06068 0.41305 -0.05963 -0.25031 0.30067 6 1PX -0.02543 0.02943 -0.00347 0.18557 0.00029 7 1PY -0.01004 -0.06034 0.00582 0.02702 0.20441 8 1PZ 0.00350 0.03335 0.00416 0.06584 0.01899 9 3 C 1S 0.01807 0.32673 -0.04905 0.17459 0.38235 10 1PX -0.00965 -0.01729 -0.00023 0.15220 -0.03731 11 1PY -0.00713 -0.11649 0.01665 -0.06356 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01754 13 4 C 1S 0.00848 0.29615 -0.04786 0.38777 0.17285 14 1PX -0.00570 -0.09896 0.01418 -0.03796 -0.07632 15 1PY -0.00162 -0.04476 0.00724 -0.06446 0.11989 16 1PZ -0.00227 -0.04784 0.00739 -0.01981 -0.03666 17 5 C 1S 0.00848 0.29615 -0.04786 0.38781 -0.17272 18 1PX -0.00570 -0.09896 0.01418 -0.03798 0.07633 19 1PY 0.00162 0.04478 -0.00724 0.06443 0.11990 20 1PZ -0.00227 -0.04782 0.00739 -0.01981 0.03667 21 6 C 1S 0.01807 0.32671 -0.04905 0.17471 -0.38231 22 1PX -0.00966 -0.01727 -0.00023 0.15219 0.03738 23 1PY 0.00713 0.11650 -0.01665 0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01757 25 7 C 1S 0.06751 0.19934 -0.05042 -0.31632 -0.30279 26 1PX -0.00850 0.08853 0.00021 -0.05475 -0.09980 27 1PY 0.02724 0.06519 -0.01343 -0.07967 0.00182 28 1PZ 0.01849 0.02934 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06748 0.19939 -0.05041 -0.31647 0.30268 30 1PX -0.00849 0.08853 0.00020 -0.05478 0.09978 31 1PY -0.02723 -0.06520 0.01343 0.07968 0.00185 32 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09960 -0.01540 0.04582 0.17474 34 10 H 1S 0.00150 0.08381 -0.01418 0.14411 0.06976 35 11 H 1S 0.00150 0.08381 -0.01418 0.14413 -0.06971 36 12 H 1S 0.00608 0.09959 -0.01540 0.04587 -0.17472 37 13 H 1S 0.03845 0.06964 -0.03631 -0.14302 -0.09387 38 14 H 1S 0.03844 0.06966 -0.03630 -0.14308 0.09382 39 15 S 1S 0.63390 -0.02780 -0.00742 -0.02249 0.00001 40 1PX -0.15139 0.12081 0.30237 -0.09623 -0.00003 41 1PY -0.00010 0.00002 0.00004 -0.00002 0.04854 42 1PZ 0.14321 0.00142 0.36663 0.07499 0.00002 43 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00928 0.01605 0.00001 45 1D-1 0.00000 0.00000 -0.00002 0.00000 -0.00366 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00002 -0.00001 -0.00003 0.00000 0.00448 48 16 O 1S 0.44563 0.02143 0.58785 0.06690 0.00002 49 1PX -0.09697 0.01912 -0.02877 -0.02637 -0.00001 50 1PY 0.00002 0.00000 0.00003 0.00000 0.01148 51 1PZ -0.24611 -0.00878 -0.18222 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15842 -0.57014 0.08780 0.00004 53 1PX 0.22783 -0.04866 -0.17943 0.00867 0.00000 54 1PY 0.00005 -0.00002 -0.00006 0.00001 0.01147 55 1PZ 0.12374 -0.03188 -0.04356 0.03046 0.00001 56 18 H 1S 0.02308 0.06508 -0.01686 -0.10632 0.14076 57 19 H 1S 0.02309 0.06506 -0.01686 -0.10625 -0.14079 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13122 -0.19804 0.20639 -0.21133 -0.02956 2 1PX 0.15858 -0.21372 -0.04182 -0.13357 0.03354 3 1PY 0.08663 -0.07074 0.31044 0.12604 0.04753 4 1PZ 0.05864 -0.08260 -0.03365 -0.06274 0.05927 5 2 C 1S 0.13115 -0.19807 0.20640 0.21133 -0.02955 6 1PX -0.15858 -0.21369 -0.04185 0.13357 0.03354 7 1PY 0.08668 0.07074 -0.31044 0.12603 -0.04753 8 1PZ -0.05867 -0.08262 -0.03364 0.06276 0.05928 9 3 C 1S -0.28204 -0.18680 -0.29077 0.12658 0.03964 10 1PX -0.16700 0.14969 -0.01808 -0.26164 0.01086 11 1PY 0.01299 0.01753 -0.19786 0.01174 -0.01227 12 1PZ -0.07694 0.07987 -0.01355 -0.13107 0.01556 13 4 C 1S -0.28035 0.29490 0.10219 -0.24444 -0.03384 14 1PX 0.06409 0.15313 0.10912 -0.06756 -0.05676 15 1PY -0.18575 -0.11616 -0.20262 -0.15084 0.03126 16 1PZ 0.03184 0.07639 0.05055 -0.03388 -0.02282 17 5 C 1S 0.28041 0.29487 0.10219 0.24444 -0.03383 18 1PX -0.06407 0.15314 0.10913 0.06757 -0.05676 19 1PY -0.18572 0.11617 0.20261 -0.15085 -0.03126 20 1PZ -0.03185 0.07640 0.05057 0.03384 -0.02282 21 6 C 1S 0.28202 -0.18683 -0.29078 -0.12658 0.03964 22 1PX 0.16705 0.14966 -0.01806 0.26165 0.01088 23 1PY 0.01297 -0.01755 0.19786 0.01171 0.01227 24 1PZ 0.07694 0.07985 -0.01352 0.13104 0.01557 25 7 C 1S -0.35977 0.28082 -0.16838 0.24341 -0.08831 26 1PX -0.03078 -0.10640 0.06143 -0.20056 -0.06994 27 1PY 0.00314 -0.01003 0.17412 -0.06881 0.05498 28 1PZ -0.00224 -0.04933 0.01182 -0.08762 0.04781 29 8 C 1S 0.35977 0.28076 -0.16837 -0.24340 -0.08831 30 1PX 0.03076 -0.10642 0.06142 0.20056 -0.06995 31 1PY 0.00315 0.01004 -0.17415 -0.06882 -0.05497 32 1PZ 0.00223 -0.04934 0.01182 0.08763 0.04781 33 9 H 1S -0.11677 -0.07304 -0.24978 0.06684 0.00925 34 10 H 1S -0.13795 0.18817 0.05355 -0.19400 -0.03998 35 11 H 1S 0.13799 0.18815 0.05355 0.19401 -0.03997 36 12 H 1S 0.11676 -0.07304 -0.24977 -0.06684 0.00924 37 13 H 1S -0.14827 0.19274 -0.08305 0.20664 -0.02088 38 14 H 1S 0.14828 0.19272 -0.08303 -0.20664 -0.02086 39 15 S 1S 0.00001 0.09478 -0.00697 -0.00001 0.50448 40 1PX -0.00002 0.08007 0.00409 0.00001 0.06769 41 1PY 0.06996 0.00000 0.00000 -0.09161 0.00004 42 1PZ 0.00001 -0.07204 0.00409 -0.00001 -0.05752 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00920 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00001 -0.06139 -0.00524 0.00000 -0.49785 49 1PX -0.00001 0.01718 0.00462 0.00001 -0.05778 50 1PY 0.01825 0.00000 0.00000 -0.03524 0.00005 51 1PZ 0.00000 -0.02297 -0.00207 0.00000 -0.28196 52 17 O 1S 0.00002 -0.12084 0.02813 -0.00001 -0.49637 53 1PX 0.00000 0.02792 -0.00613 0.00002 0.26852 54 1PY 0.02048 -0.00001 0.00000 -0.04505 0.00008 55 1PZ 0.00001 -0.02671 0.00337 -0.00001 0.09321 56 18 H 1S 0.16441 0.13488 -0.18090 -0.15849 -0.06268 57 19 H 1S -0.16440 0.13491 -0.18089 0.15850 -0.06269 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S 0.09119 -0.03620 -0.20624 -0.06022 -0.03542 2 1PX -0.15950 -0.11665 0.15311 -0.21480 -0.01740 3 1PY -0.08589 0.24198 0.08103 -0.06329 -0.00570 4 1PZ -0.04433 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0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80183 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81610 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80754 43 1D 0 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46487 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51518 54 1PY 0.00000 0.00000 0.00000 1.64439 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63909 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94266 3 1PY 0.95304 4 1PZ 0.96327 5 2 C 1S 1.08972 6 1PX 0.94270 7 1PY 0.95307 8 1PZ 0.96337 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00483 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99169 17 5 C 1S 1.10810 18 1PX 1.03476 19 1PY 0.99098 20 1PZ 0.99165 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13337 26 1PX 1.05874 27 1PY 1.13174 28 1PZ 1.08884 29 8 C 1S 1.13337 30 1PX 1.05871 31 1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 S 1S 1.80183 40 1PX 0.81610 41 1PY 0.75529 42 1PZ 0.80754 43 1D 0 0.10733 44 1D+1 0.20231 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66805 50 1PY 1.63616 51 1PZ 1.46487 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172203 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.412691 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834108 Mulliken charges: 1 1 C 0.051290 2 C 0.051143 3 C -0.172141 4 C -0.125540 5 C -0.125481 6 C -0.172203 7 C -0.412691 8 C -0.412551 9 H 0.155480 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.175711 14 H 0.175697 15 S 1.340310 16 O -0.643885 17 O -0.672850 18 H 0.165876 19 H 0.165892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051290 2 C 0.051143 3 C -0.016661 4 C 0.024689 5 C 0.024743 6 C -0.016713 7 C -0.071088 8 C -0.070979 15 S 1.340310 16 O -0.643885 17 O -0.672850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0016 Z= -1.9527 Tot= 3.7675 N-N= 3.377130549145D+02 E-N=-6.035249688844D+02 KE=-3.434131190504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911282 2 O -1.109523 -1.101016 3 O -1.091795 -0.871285 4 O -1.031675 -1.024895 5 O -0.997334 -1.002868 6 O -0.910144 -0.910249 7 O -0.858971 -0.859477 8 O -0.782181 -0.777061 9 O -0.736733 -0.735605 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575838 13 O -0.601199 -0.606869 14 O -0.554955 -0.472072 15 O -0.552545 -0.403010 16 O -0.541595 -0.426826 17 O -0.537171 -0.519993 18 O -0.532716 -0.426743 19 O -0.521922 -0.533826 20 O -0.512251 -0.481288 21 O -0.481912 -0.442144 22 O -0.466789 -0.448289 23 O -0.443618 -0.438848 24 O -0.435138 -0.269255 25 O -0.431656 -0.268677 26 O -0.415212 -0.381826 27 O -0.398903 -0.404882 28 O -0.329450 -0.289389 29 O -0.329425 -0.354867 30 V -0.054837 -0.293517 31 V -0.015581 -0.176817 32 V 0.016253 -0.263515 33 V 0.027785 -0.230595 34 V 0.046734 -0.097477 35 V 0.082055 -0.238586 36 V 0.102052 -0.037320 37 V 0.130769 -0.214237 38 V 0.134066 -0.206934 39 V 0.148560 -0.229268 40 V 0.159657 -0.195997 41 V 0.169940 -0.217925 42 V 0.175804 -0.197587 43 V 0.183569 -0.207581 44 V 0.196618 -0.235348 45 V 0.197518 -0.222738 46 V 0.201914 -0.240598 47 V 0.204243 -0.244153 48 V 0.208173 -0.268418 49 V 0.213880 -0.230413 50 V 0.215102 -0.230318 51 V 0.215318 -0.232410 52 V 0.220599 -0.224938 53 V 0.289549 -0.077369 54 V 0.292956 -0.123735 55 V 0.301239 -0.085610 56 V 0.302132 -0.106762 57 V 0.337434 -0.036244 Total kinetic energy from orbitals=-3.434131190504D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|PK1615|05-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.7944820142 ,0.7167853741,-0.4619708609|C,-0.8062540598,-0.7423481436,-0.418261867 3|C,-1.992286503,-1.4007936427,0.1141985696|C,-3.067888502,-0.68972998 16,0.5304444087|C,-3.0562760883,0.7575481276,0.4869107202|C,-1.9695597 811,1.4249772322,0.0293310881|C,0.3718591582,1.3822689968,-0.754278605 6|C,0.3490540817,-1.4428113394,-0.6696193329|H,-1.9833197627,-2.490128 5335,0.1479199345|H,-3.963700286,-1.1791706119,0.9113003921|H,-3.94400 28291,1.2832890179,0.8370834996|H,-1.9431246691,2.5140838897,-0.002515 9743|H,1.1094458699,1.0338079288,-1.4709979636|H,1.0918215783,-1.14974 92583,-1.4055331318|S,1.5967021937,0.003032973,0.7306431249|O,1.121255 2099,0.0472606786,2.0721208028|O,2.9440290908,-0.0213502267,0.26506267 6|H,0.4419059033,-2.4883042395,-0.3987298341|H,0.4816944094,2.44049075 84,-0.5464706461||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD =6.675e-009|RMSF=7.704e-006|Dipole=-1.2160994,-0.0163272,-0.847258|PG= C01 [X(C8H8O2S1)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 15:17:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7944820142,0.7167853741,-0.4619708609 C,0,-0.8062540598,-0.7423481436,-0.4182618673 C,0,-1.992286503,-1.4007936427,0.1141985696 C,0,-3.067888502,-0.6897299816,0.5304444087 C,0,-3.0562760883,0.7575481276,0.4869107202 C,0,-1.9695597811,1.4249772322,0.0293310881 C,0,0.3718591582,1.3822689968,-0.7542786056 C,0,0.3490540817,-1.4428113394,-0.6696193329 H,0,-1.9833197627,-2.4901285335,0.1479199345 H,0,-3.963700286,-1.1791706119,0.9113003921 H,0,-3.9440028291,1.2832890179,0.8370834996 H,0,-1.9431246691,2.5140838897,-0.0025159743 H,0,1.1094458699,1.0338079288,-1.4709979636 H,0,1.0918215783,-1.1497492583,-1.4055331318 S,0,1.5967021937,0.003032973,0.7306431249 O,0,1.1212552099,0.0472606786,2.0721208028 O,0,2.9440290908,-0.0213502267,0.265062676 H,0,0.4419059033,-2.4883042395,-0.3987298341 H,0,0.4816944094,2.4404907584,-0.5464706461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.978 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8162 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3803 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8152 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4133 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.437 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5937 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6238 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7818 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5936 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7819 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4128 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4373 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1572 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.35 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1939 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8565 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7756 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3262 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1552 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3503 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1916 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8523 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7811 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3265 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2801 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.576 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.097 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5853 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1188 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5886 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0103 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7408 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7319 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4433 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5429 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0167 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9695 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8286 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4515 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9599 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7865 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9334 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.425 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4556 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5233 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.017 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9619 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8272 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4482 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9564 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8001 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9244 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4163 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4847 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8109 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5363 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1682 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0069 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.725 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7086 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0094 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4895 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5391 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8034 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.168 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4046 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5449 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.6524 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8632 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.1873 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.3846 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.4591 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 66.5096 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -81.2931 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4054 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5324 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6246 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8606 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.2017 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.3586 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4575 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.5198 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.3233 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794482 0.716785 -0.461971 2 6 0 -0.806254 -0.742348 -0.418262 3 6 0 -1.992287 -1.400794 0.114199 4 6 0 -3.067889 -0.689730 0.530444 5 6 0 -3.056276 0.757548 0.486911 6 6 0 -1.969560 1.424977 0.029331 7 6 0 0.371859 1.382269 -0.754279 8 6 0 0.349054 -1.442811 -0.669619 9 1 0 -1.983320 -2.490129 0.147920 10 1 0 -3.963700 -1.179171 0.911300 11 1 0 -3.944003 1.283289 0.837083 12 1 0 -1.943125 2.514084 -0.002516 13 1 0 1.109446 1.033808 -1.470998 14 1 0 1.091822 -1.149749 -1.405533 15 16 0 1.596702 0.003033 0.730643 16 8 0 1.121255 0.047261 2.072121 17 8 0 2.944029 -0.021350 0.265063 18 1 0 0.441906 -2.488304 -0.398730 19 1 0 0.481694 2.440491 -0.546471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500170 1.457305 0.000000 4 C 2.851587 2.453121 1.354914 0.000000 5 C 2.453110 2.851600 2.435042 1.447979 0.000000 6 C 1.457299 2.500184 2.827136 2.435042 1.354914 7 C 1.374287 2.452520 3.753515 4.216107 3.699046 8 C 2.452478 1.374251 2.469415 3.699024 4.216090 9 H 3.474133 2.181922 1.089894 2.136364 3.437085 10 H 3.940110 3.453696 2.137980 1.089533 2.180460 11 H 3.453686 3.940122 3.396477 2.180460 1.089533 12 H 2.181917 3.474143 3.916925 3.437087 2.136367 13 H 2.177976 2.816539 4.249809 4.942315 4.611178 14 H 2.816452 2.177928 3.447366 4.611162 4.942251 15 S 2.765779 2.765823 3.902765 4.720001 4.720054 16 O 3.246526 3.246657 3.952779 4.524251 4.524286 17 O 3.879418 3.879613 5.127654 6.054776 6.054714 18 H 3.435877 2.146310 2.714971 4.051776 4.853575 19 H 2.146375 3.435944 4.616550 4.853614 4.051840 6 7 8 9 10 6 C 0.000000 7 C 2.469435 0.000000 8 C 3.753493 2.826441 0.000000 9 H 3.916926 4.621287 2.684253 0.000000 10 H 3.396476 5.303980 4.600942 2.494648 0.000000 11 H 2.137981 4.600967 5.303972 4.307889 2.463657 12 H 1.089893 2.684269 4.621269 5.006634 4.307890 13 H 3.447358 1.085885 2.711835 4.960264 6.025731 14 H 4.249719 2.711751 1.085890 3.696800 5.561195 15 S 3.902818 2.368021 2.368085 4.401361 5.687558 16 O 3.952750 3.214401 3.214615 4.447390 5.358023 17 O 5.127454 3.102461 3.102914 5.512473 7.033839 18 H 4.616511 3.887500 1.084001 2.486071 4.779056 19 H 2.715044 1.084012 3.887518 5.556031 5.915114 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 5.561189 3.696734 0.000000 14 H 6.025656 4.960144 2.184609 0.000000 15 S 5.687688 4.401508 2.479342 2.479327 0.000000 16 O 5.358164 4.447444 3.677921 3.678013 1.423927 17 O 7.033795 5.512195 2.737327 2.737672 1.425710 18 H 5.915095 5.556010 3.741743 1.796600 2.969141 19 H 4.779135 2.486172 1.796546 3.741666 2.969084 16 17 18 19 16 O 0.000000 17 O 2.567620 0.000000 18 H 3.604956 3.575906 0.000000 19 H 3.604665 3.575240 4.931169 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 0.655971 -0.729890 -0.645270 2 6 0 0.656068 0.729946 -0.645332 3 6 0 1.801667 1.413530 -0.058772 4 6 0 2.852799 0.723896 0.446520 5 6 0 2.852778 -0.724084 0.446405 6 6 0 1.801564 -1.413607 -0.058868 7 6 0 -0.485267 -1.413149 -0.990809 8 6 0 -0.485068 1.413291 -0.990894 9 1 0 1.783952 2.503279 -0.058860 10 1 0 3.719480 1.231688 0.868530 11 1 0 3.719514 -1.231969 0.868193 12 1 0 1.783830 -2.503355 -0.059169 13 1 0 -1.177694 -1.092250 -1.763281 14 1 0 -1.177545 1.092360 -1.763317 15 16 0 -1.810764 0.000152 0.370500 16 8 0 -1.421670 -0.000024 1.740235 17 8 0 -3.125742 -0.000217 -0.180393 18 1 0 -0.601371 2.465661 -0.758408 19 1 0 -0.601717 -2.465509 -0.758299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052646 0.7011383 0.6546540 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239605517132 -1.379291964350 -1.219384240936 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 1.239789023942 1.379397316418 -1.219500289619 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 3.404658001177 2.671183637363 -0.111062227189 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 5.391008853446 1.367964308755 0.843799655904 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 5.390969197136 -1.368319941933 0.843583474208 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 3.404463324472 -2.671329827755 -0.111244124688 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 C7 Shell 7 SP 6 bf 25 - 28 -0.917021248352 -2.670465408131 -1.872357265466 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916645764650 2.670733142316 -1.872518706916 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 H9 Shell 9 S 6 bf 33 - 33 3.371179905488 4.730511923868 -0.111229405685 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 H10 Shell 10 S 6 bf 34 - 34 7.028798739672 2.327552855556 1.641284141507 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 H11 Shell 11 S 6 bf 35 - 35 7.028862869877 -2.328083253557 1.640646766502 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 H12 Shell 12 S 6 bf 36 - 36 3.370950583169 -4.730656026258 -0.111813770029 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 -2.225519387084 -2.064052511780 -3.332118391616 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 -2.225236905180 2.064260959433 -3.332186688280 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 -3.421848544186 0.000286929778 0.700143014579 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 O16 Shell 16 SP 6 bf 48 - 51 -2.686567585668 -0.000044680781 3.288567177877 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 O17 Shell 17 SP 6 bf 52 - 55 -5.906796517151 -0.000410326532 -0.340893079213 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 H18 Shell 18 S 6 bf 56 - 56 -1.136427291153 4.659423556767 -1.433184217908 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 H19 Shell 19 S 6 bf 57 - 57 -1.137080411080 -4.659135898070 -1.432977108852 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 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 337.7130549145 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\tutorial part 3\iso-indene opt TS 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) = 0.400174383725E-02 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.04D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.84D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.95D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.96D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99733 1 1 C 1S 0.06069 0.41302 -0.05963 -0.25019 -0.30081 2 1PX -0.02543 0.02946 -0.00347 0.18555 -0.00023 3 1PY 0.01004 0.06035 -0.00581 -0.02712 0.20439 4 1PZ 0.00350 0.03333 0.00416 0.06584 -0.01896 5 2 C 1S 0.06068 0.41305 -0.05963 -0.25031 0.30067 6 1PX -0.02543 0.02943 -0.00347 0.18557 0.00029 7 1PY -0.01004 -0.06034 0.00582 0.02702 0.20441 8 1PZ 0.00350 0.03335 0.00416 0.06584 0.01899 9 3 C 1S 0.01807 0.32673 -0.04905 0.17459 0.38235 10 1PX -0.00965 -0.01729 -0.00023 0.15220 -0.03731 11 1PY -0.00713 -0.11649 0.01665 -0.06356 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06944 -0.01754 13 4 C 1S 0.00848 0.29615 -0.04786 0.38777 0.17285 14 1PX -0.00570 -0.09896 0.01418 -0.03796 -0.07632 15 1PY -0.00162 -0.04476 0.00724 -0.06446 0.11989 16 1PZ -0.00227 -0.04784 0.00739 -0.01981 -0.03666 17 5 C 1S 0.00848 0.29615 -0.04786 0.38781 -0.17272 18 1PX -0.00570 -0.09896 0.01418 -0.03798 0.07633 19 1PY 0.00162 0.04478 -0.00724 0.06443 0.11990 20 1PZ -0.00227 -0.04782 0.00739 -0.01981 0.03667 21 6 C 1S 0.01807 0.32671 -0.04905 0.17471 -0.38231 22 1PX -0.00966 -0.01727 -0.00023 0.15219 0.03738 23 1PY 0.00713 0.11650 -0.01665 0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01757 25 7 C 1S 0.06751 0.19934 -0.05042 -0.31632 -0.30279 26 1PX -0.00850 0.08853 0.00021 -0.05475 -0.09980 27 1PY 0.02724 0.06519 -0.01343 -0.07967 0.00182 28 1PZ 0.01849 0.02934 0.00667 -0.00868 -0.03428 29 8 C 1S 0.06748 0.19939 -0.05041 -0.31647 0.30268 30 1PX -0.00849 0.08853 0.00020 -0.05478 0.09978 31 1PY -0.02723 -0.06520 0.01343 0.07968 0.00185 32 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 33 9 H 1S 0.00608 0.09960 -0.01540 0.04582 0.17474 34 10 H 1S 0.00150 0.08381 -0.01418 0.14411 0.06976 35 11 H 1S 0.00150 0.08381 -0.01418 0.14413 -0.06971 36 12 H 1S 0.00608 0.09959 -0.01540 0.04587 -0.17472 37 13 H 1S 0.03845 0.06964 -0.03631 -0.14302 -0.09387 38 14 H 1S 0.03844 0.06966 -0.03630 -0.14308 0.09382 39 15 S 1S 0.63390 -0.02780 -0.00742 -0.02249 0.00001 40 1PX -0.15139 0.12081 0.30237 -0.09623 -0.00003 41 1PY -0.00010 0.00002 0.00004 -0.00002 0.04854 42 1PZ 0.14321 0.00142 0.36663 0.07499 0.00002 43 1D 0 0.04153 0.00559 0.07699 0.00422 0.00000 44 1D+1 0.07307 -0.01519 -0.00928 0.01605 0.00001 45 1D-1 0.00000 0.00000 -0.00002 0.00000 -0.00366 46 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 0.00002 -0.00001 -0.00003 0.00000 0.00448 48 16 O 1S 0.44563 0.02143 0.58785 0.06690 0.00002 49 1PX -0.09697 0.01912 -0.02877 -0.02637 -0.00001 50 1PY 0.00002 0.00000 0.00003 0.00000 0.01148 51 1PZ -0.24611 -0.00878 -0.18222 -0.00624 0.00000 52 17 O 1S 0.42850 -0.15842 -0.57014 0.08780 0.00004 53 1PX 0.22783 -0.04866 -0.17943 0.00867 0.00000 54 1PY 0.00005 -0.00002 -0.00006 0.00001 0.01147 55 1PZ 0.12374 -0.03188 -0.04356 0.03046 0.00001 56 18 H 1S 0.02308 0.06508 -0.01686 -0.10632 0.14076 57 19 H 1S 0.02309 0.06506 -0.01686 -0.10625 -0.14079 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13122 -0.19804 0.20639 -0.21133 -0.02956 2 1PX 0.15858 -0.21372 -0.04182 -0.13357 0.03354 3 1PY 0.08663 -0.07074 0.31044 0.12604 0.04753 4 1PZ 0.05864 -0.08260 -0.03365 -0.06274 0.05927 5 2 C 1S 0.13115 -0.19807 0.20640 0.21133 -0.02955 6 1PX -0.15858 -0.21369 -0.04185 0.13357 0.03354 7 1PY 0.08668 0.07074 -0.31044 0.12603 -0.04753 8 1PZ -0.05867 -0.08262 -0.03364 0.06276 0.05928 9 3 C 1S -0.28204 -0.18680 -0.29077 0.12658 0.03964 10 1PX -0.16700 0.14969 -0.01808 -0.26164 0.01086 11 1PY 0.01299 0.01753 -0.19786 0.01174 -0.01227 12 1PZ -0.07694 0.07987 -0.01355 -0.13107 0.01556 13 4 C 1S -0.28035 0.29490 0.10219 -0.24444 -0.03384 14 1PX 0.06409 0.15313 0.10912 -0.06756 -0.05676 15 1PY -0.18575 -0.11616 -0.20262 -0.15084 0.03126 16 1PZ 0.03184 0.07639 0.05055 -0.03388 -0.02282 17 5 C 1S 0.28041 0.29487 0.10219 0.24444 -0.03383 18 1PX -0.06407 0.15314 0.10913 0.06757 -0.05676 19 1PY -0.18572 0.11617 0.20261 -0.15085 -0.03126 20 1PZ -0.03185 0.07640 0.05057 0.03384 -0.02282 21 6 C 1S 0.28202 -0.18683 -0.29078 -0.12658 0.03964 22 1PX 0.16705 0.14966 -0.01806 0.26165 0.01088 23 1PY 0.01297 -0.01755 0.19786 0.01171 0.01227 24 1PZ 0.07694 0.07985 -0.01352 0.13104 0.01557 25 7 C 1S -0.35977 0.28082 -0.16838 0.24341 -0.08831 26 1PX -0.03078 -0.10640 0.06143 -0.20056 -0.06994 27 1PY 0.00314 -0.01003 0.17412 -0.06881 0.05498 28 1PZ -0.00224 -0.04933 0.01182 -0.08762 0.04781 29 8 C 1S 0.35977 0.28076 -0.16837 -0.24340 -0.08831 30 1PX 0.03076 -0.10642 0.06142 0.20056 -0.06995 31 1PY 0.00315 0.01004 -0.17415 -0.06882 -0.05497 32 1PZ 0.00223 -0.04934 0.01182 0.08763 0.04781 33 9 H 1S -0.11677 -0.07304 -0.24978 0.06684 0.00925 34 10 H 1S -0.13795 0.18817 0.05355 -0.19400 -0.03998 35 11 H 1S 0.13799 0.18815 0.05355 0.19401 -0.03997 36 12 H 1S 0.11676 -0.07304 -0.24977 -0.06684 0.00924 37 13 H 1S -0.14827 0.19274 -0.08305 0.20664 -0.02088 38 14 H 1S 0.14828 0.19272 -0.08303 -0.20664 -0.02086 39 15 S 1S 0.00001 0.09478 -0.00697 -0.00001 0.50448 40 1PX -0.00002 0.08007 0.00409 0.00001 0.06769 41 1PY 0.06996 0.00000 0.00000 -0.09161 0.00004 42 1PZ 0.00001 -0.07204 0.00409 -0.00001 -0.05752 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00920 47 1D-2 0.00545 0.00000 0.00000 -0.00140 0.00000 48 16 O 1S 0.00001 -0.06139 -0.00524 0.00000 -0.49785 49 1PX -0.00001 0.01718 0.00462 0.00001 -0.05778 50 1PY 0.01825 0.00000 0.00000 -0.03524 0.00005 51 1PZ 0.00000 -0.02297 -0.00207 0.00000 -0.28196 52 17 O 1S 0.00002 -0.12084 0.02813 -0.00001 -0.49637 53 1PX 0.00000 0.02792 -0.00613 0.00002 0.26852 54 1PY 0.02048 -0.00001 0.00000 -0.04505 0.00008 55 1PZ 0.00001 -0.02671 0.00337 -0.00001 0.09321 56 18 H 1S 0.16441 0.13488 -0.18090 -0.15849 -0.06268 57 19 H 1S -0.16440 0.13491 -0.18089 0.15850 -0.06269 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 1 1 C 1S 0.09119 -0.03620 -0.20624 -0.06022 -0.03542 2 1PX -0.15950 -0.11665 0.15311 -0.21480 -0.01740 3 1PY -0.08589 0.24198 0.08103 -0.06329 -0.00570 4 1PZ -0.04433 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0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80183 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81610 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80754 43 1D 0 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0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46487 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51518 54 1PY 0.00000 0.00000 0.00000 1.64439 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63909 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94266 3 1PY 0.95304 4 1PZ 0.96327 5 2 C 1S 1.08972 6 1PX 0.94270 7 1PY 0.95307 8 1PZ 0.96337 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07192 12 1PZ 1.00483 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99169 17 5 C 1S 1.10810 18 1PX 1.03476 19 1PY 0.99098 20 1PZ 0.99165 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13337 26 1PX 1.05874 27 1PY 1.13174 28 1PZ 1.08884 29 8 C 1S 1.13337 30 1PX 1.05871 31 1PY 1.13170 32 1PZ 1.08877 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 S 1S 1.80183 40 1PX 0.81610 41 1PY 0.75529 42 1PZ 0.80754 43 1D 0 0.10733 44 1D+1 0.20231 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66805 50 1PY 1.63616 51 1PZ 1.46487 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64439 55 1PZ 1.63909 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172203 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 4.412691 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672850 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834124 19 H 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834108 Mulliken charges: 1 1 C 0.051290 2 C 0.051143 3 C -0.172141 4 C -0.125540 5 C -0.125481 6 C -0.172203 7 C -0.412691 8 C -0.412551 9 H 0.155480 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.175711 14 H 0.175697 15 S 1.340310 16 O -0.643885 17 O -0.672850 18 H 0.165876 19 H 0.165892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051290 2 C 0.051143 3 C -0.016661 4 C 0.024689 5 C 0.024743 6 C -0.016713 7 C -0.071088 8 C -0.070979 15 S 1.340310 16 O -0.643885 17 O -0.672850 APT charges: 1 1 C -0.081755 2 C -0.082145 3 C -0.166401 4 C -0.161645 5 C -0.161435 6 C -0.166560 7 C -0.264944 8 C -0.264537 9 H 0.178997 10 H 0.190463 11 H 0.190461 12 H 0.179010 13 H 0.123299 14 H 0.123257 15 S 1.671446 16 O -0.792313 17 O -0.955775 18 H 0.220273 19 H 0.220297 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081755 2 C -0.082145 3 C 0.012595 4 C 0.028818 5 C 0.029026 6 C 0.012450 7 C 0.078652 8 C 0.078994 15 S 1.671446 16 O -0.792313 17 O -0.955775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0016 Z= -1.9527 Tot= 3.7675 N-N= 3.377130549145D+02 E-N=-6.035249689005D+02 KE=-3.434131190735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911282 2 O -1.109523 -1.101016 3 O -1.091795 -0.871285 4 O -1.031675 -1.024895 5 O -0.997334 -1.002868 6 O -0.910144 -0.910249 7 O -0.858971 -0.859477 8 O -0.782181 -0.777061 9 O -0.736733 -0.735605 10 O -0.731249 -0.607861 11 O -0.640870 -0.624416 12 O -0.619889 -0.575838 13 O -0.601199 -0.606869 14 O -0.554955 -0.472072 15 O -0.552545 -0.403010 16 O -0.541595 -0.426826 17 O -0.537171 -0.519993 18 O -0.532716 -0.426743 19 O -0.521922 -0.533826 20 O -0.512251 -0.481288 21 O -0.481912 -0.442144 22 O -0.466789 -0.448289 23 O -0.443618 -0.438848 24 O -0.435138 -0.269255 25 O -0.431656 -0.268677 26 O -0.415212 -0.381826 27 O -0.398903 -0.404882 28 O -0.329450 -0.289389 29 O -0.329425 -0.354867 30 V -0.054837 -0.293517 31 V -0.015581 -0.176817 32 V 0.016253 -0.263515 33 V 0.027785 -0.230595 34 V 0.046734 -0.097477 35 V 0.082055 -0.238586 36 V 0.102052 -0.037320 37 V 0.130769 -0.214237 38 V 0.134066 -0.206934 39 V 0.148560 -0.229268 40 V 0.159657 -0.195997 41 V 0.169940 -0.217925 42 V 0.175804 -0.197587 43 V 0.183569 -0.207581 44 V 0.196618 -0.235348 45 V 0.197518 -0.222738 46 V 0.201914 -0.240598 47 V 0.204243 -0.244153 48 V 0.208173 -0.268418 49 V 0.213880 -0.230413 50 V 0.215102 -0.230318 51 V 0.215318 -0.232410 52 V 0.220599 -0.224938 53 V 0.289549 -0.077369 54 V 0.292956 -0.123735 55 V 0.301239 -0.085610 56 V 0.302132 -0.106762 57 V 0.337434 -0.036244 Total kinetic energy from orbitals=-3.434131190735D+01 Exact polarizability: 160.774 0.004 107.373 19.762 0.000 61.760 Approx polarizability: 131.062 0.003 83.331 27.286 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5069 -2.5922 -1.7153 -0.8970 -0.0181 0.5121 Low frequencies --- 0.7112 73.6318 77.7120 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2048418 77.7044006 29.4640436 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.5069 73.6318 77.7120 Red. masses -- 5.9704 7.6309 6.2025 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1946 3.4679 1.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9454 149.9162 165.3426 Red. masses -- 6.5306 10.1542 4.0972 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4827 4.9898 16.5178 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6162 241.4077 287.6431 Red. masses -- 5.2898 13.2102 3.8462 Frc consts -- 0.1615 0.4536 0.1875 IR Inten -- 5.2511 83.7804 24.9337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.1907 410.2091 442.5071 Red. masses -- 3.6331 2.5420 2.6366 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4849 0.5066 0.9955 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2536 486.3310 558.3664 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0938 0.3608 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2365 729.4097 741.3009 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3552 0.3480 IR Inten -- 0.0286 3.3438 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0137 820.6297 859.5444 Red. masses -- 1.2593 5.6163 2.7382 Frc consts -- 0.4904 2.2284 1.1919 IR Inten -- 73.9794 2.3856 6.3407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3093 944.5347 955.8793 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1298 5.6565 7.1863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.02 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6715 976.2006 985.6470 Red. masses -- 1.6691 2.9055 1.6946 Frc consts -- 0.9000 1.6314 0.9700 IR Inten -- 21.3398 194.9072 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.08 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1499 1049.1288 1103.5304 Red. masses -- 1.7304 1.1966 1.8017 Frc consts -- 1.0714 0.7760 1.2927 IR Inten -- 38.3161 2.1911 3.3088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0176 1193.3633 1223.2120 Red. masses -- 1.3488 1.0583 17.7489 Frc consts -- 1.0786 0.8880 15.6468 IR Inten -- 11.2429 1.5615 220.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8223 1304.7110 1314.1285 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0138 13.4118 56.0160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7788 1381.9621 1449.3601 Red. masses -- 2.0055 1.9511 6.6488 Frc consts -- 2.1688 2.1954 8.2290 IR Inten -- 0.1103 1.9023 28.9107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4900 1640.6720 1652.0199 Red. masses -- 7.0168 9.5786 9.8628 Frc consts -- 9.7092 15.1913 15.8592 IR Inten -- 73.3375 3.5657 2.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2750 2698.7297 2702.1313 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8928 4.6943 4.7117 IR Inten -- 0.4882 17.2477 90.0237 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0347 2748.4174 2753.7094 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5297 53.1112 58.9695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0172 2761.6565 2770.5905 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0051 249.4227 21.1572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.001522574.015992756.78621 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00001 Z -0.02126 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00526 0.70114 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.81 140.92 215.70 237.89 (Kelvin) 327.49 347.33 413.85 526.87 590.20 636.67 646.37 699.72 803.36 1018.99 1049.46 1066.57 1169.74 1180.70 1236.69 1286.71 1358.97 1375.30 1376.44 1404.53 1418.12 1474.96 1509.46 1587.73 1676.20 1716.98 1759.93 1825.55 1877.19 1890.74 1949.22 1988.33 2085.30 2204.91 2360.56 2376.89 2488.04 3882.87 3887.76 3948.05 3954.35 3961.97 3972.48 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.780 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.279 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188717D-43 -43.724189 -100.678666 Total V=0 0.614095D+17 16.788236 38.656341 Vib (Bot) 0.243681D-57 -57.613178 -132.659246 Vib (Bot) 1 0.279959D+01 0.447094 1.029472 Vib (Bot) 2 0.265101D+01 0.423412 0.974942 Vib (Bot) 3 0.209615D+01 0.321423 0.740104 Vib (Bot) 4 0.135258D+01 0.131164 0.302015 Vib (Bot) 5 0.122067D+01 0.086597 0.199398 Vib (Bot) 6 0.866208D+00 -0.062378 -0.143630 Vib (Bot) 7 0.811717D+00 -0.090595 -0.208603 Vib (Bot) 8 0.665680D+00 -0.176734 -0.406946 Vib (Bot) 9 0.498458D+00 -0.302371 -0.696235 Vib (Bot) 10 0.431230D+00 -0.365291 -0.841113 Vib (Bot) 11 0.389882D+00 -0.409066 -0.941910 Vib (Bot) 12 0.381947D+00 -0.417997 -0.962473 Vib (Bot) 13 0.342022D+00 -0.465946 -1.072879 Vib (Bot) 14 0.278795D+00 -0.554715 -1.277279 Vib (V=0) 0.792951D+03 2.899246 6.675761 Vib (V=0) 1 0.334389D+01 0.524252 1.207134 Vib (V=0) 2 0.319775D+01 0.504845 1.162448 Vib (V=0) 3 0.265496D+01 0.424058 0.976430 Vib (V=0) 4 0.194204D+01 0.288258 0.663739 Vib (V=0) 5 0.181910D+01 0.259857 0.598343 Vib (V=0) 6 0.150016D+01 0.176137 0.405570 Vib (V=0) 7 0.145335D+01 0.162372 0.373874 Vib (V=0) 8 0.133254D+01 0.124682 0.287090 Vib (V=0) 9 0.120602D+01 0.081354 0.187324 Vib (V=0) 10 0.116027D+01 0.064560 0.148655 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112919D+01 0.052768 0.121503 Vib (V=0) 13 0.110579D+01 0.043672 0.100558 Vib (V=0) 14 0.107247D+01 0.030387 0.069968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904639D+06 5.956475 13.715291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014194 0.000022735 -0.000017929 2 6 -0.000011446 0.000002430 0.000009577 3 6 -0.000012344 -0.000004464 0.000007728 4 6 0.000006929 -0.000008667 0.000001561 5 6 0.000006259 0.000008343 0.000000353 6 6 -0.000013905 0.000003764 0.000003633 7 6 -0.000013505 0.000001821 -0.000003630 8 6 0.000013793 -0.000016917 -0.000014052 9 1 -0.000000967 0.000000348 -0.000001268 10 1 -0.000001533 -0.000000618 -0.000004058 11 1 -0.000000316 0.000000493 -0.000001003 12 1 0.000000845 -0.000000041 0.000003068 13 1 -0.000000167 -0.000004695 0.000000546 14 1 0.000000090 -0.000001375 0.000000025 15 16 0.000007579 0.000014690 0.000008855 16 8 0.000003259 -0.000004271 0.000003911 17 8 0.000001029 -0.000006438 0.000002608 18 1 0.000003436 -0.000003653 -0.000001156 19 1 -0.000003229 -0.000003484 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022735 RMS 0.000007702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023906 RMS 0.000004305 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04194 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01479 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03766 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05698 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27709 Eigenvalues --- 0.27990 0.31692 0.35721 0.39206 0.42879 Eigenvalues --- 0.49760 0.52289 0.57020 0.60777 0.63731 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.56792 -0.56790 0.24231 -0.24229 0.19989 D22 A31 A22 A28 R3 1 -0.19988 0.12035 0.10383 0.10382 0.09787 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011050 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00002 0.00000 0.00001 0.00001 2.75870 R2 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R3 2.59703 -0.00001 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.59696 0.00002 0.00000 0.00007 0.00007 2.59703 R6 2.56042 -0.00001 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56042 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47491 0.00001 0.00000 -0.00007 -0.00007 4.47484 R15 2.04849 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47503 0.00001 0.00000 -0.00020 -0.00020 4.47484 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69083 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11849 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11906 0.00000 0.00000 -0.00002 -0.00002 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A20 1.59436 0.00001 0.00000 0.00005 0.00005 1.59440 A21 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A22 1.44612 0.00000 0.00000 0.00003 0.00003 1.44614 A23 1.95085 0.00000 0.00000 0.00006 0.00006 1.95092 A24 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A25 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16689 A26 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A27 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A28 1.44605 0.00000 0.00000 0.00010 0.00010 1.44614 A29 1.95095 0.00000 0.00000 -0.00003 -0.00003 1.95092 A30 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A31 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.98228 0.00000 0.00000 0.00014 0.00014 1.98242 A33 1.86920 0.00000 0.00000 0.00021 0.00021 1.86940 A34 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A35 1.86958 0.00000 0.00000 -0.00017 -0.00017 1.86940 A36 2.24429 0.00000 0.00000 -0.00011 -0.00011 2.24419 D1 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D2 -2.96254 0.00000 0.00000 0.00009 0.00009 -2.96244 D3 2.96238 0.00000 0.00000 0.00006 0.00006 2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02519 0.00000 0.00000 -0.00015 -0.00015 -0.02534 D6 3.13361 0.00000 0.00000 -0.00021 -0.00021 3.13341 D7 -2.98480 0.00000 0.00000 -0.00003 -0.00003 -2.98483 D8 0.17400 0.00000 0.00000 -0.00008 -0.00008 0.17392 D9 0.64278 0.00000 0.00000 0.00012 0.00012 0.64290 D10 -0.79328 0.00000 0.00000 0.00006 0.00006 -0.79322 D11 -2.86164 0.00000 0.00000 0.00007 0.00007 -2.86157 D12 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D13 2.16305 0.00000 0.00000 -0.00007 -0.00007 2.16298 D14 0.09468 0.00000 0.00000 -0.00006 -0.00006 0.09463 D15 0.02541 0.00000 0.00000 -0.00006 -0.00006 0.02534 D16 -3.13327 0.00000 0.00000 -0.00013 -0.00013 -3.13341 D17 2.98481 0.00000 0.00000 0.00002 0.00002 2.98483 D18 -0.17387 0.00000 0.00000 -0.00005 -0.00005 -0.17392 D19 -0.64276 0.00000 0.00000 -0.00015 -0.00015 -0.64290 D20 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D21 2.86158 0.00000 0.00000 -0.00001 -0.00001 2.86157 D22 2.68432 0.00000 0.00000 -0.00024 -0.00024 2.68408 D23 -2.16289 0.00000 0.00000 -0.00009 -0.00009 -2.16298 D24 -0.09453 0.00000 0.00000 -0.00010 -0.00010 -0.09463 D25 -0.02591 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D26 3.12084 0.00000 0.00000 -0.00016 -0.00016 3.12068 D27 3.13350 0.00000 0.00000 -0.00001 -0.00001 3.13348 D28 -0.00294 0.00000 0.00000 -0.00008 -0.00008 -0.00302 D29 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D30 -3.13679 0.00000 0.00000 0.00010 0.00010 -3.13670 D31 3.13651 0.00000 0.00000 0.00019 0.00019 3.13670 D32 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D33 0.02600 0.00000 0.00000 0.00001 0.00001 0.02600 D34 -3.13355 0.00000 0.00000 0.00006 0.00006 -3.13348 D35 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D36 0.00293 0.00000 0.00000 0.00009 0.00009 0.00302 D37 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D38 -1.02180 0.00000 0.00000 0.00005 0.00005 -1.02176 D39 2.68174 0.00000 0.00000 -0.00023 -0.00023 2.68151 D40 -1.28916 0.00000 0.00000 0.00007 0.00007 -1.28909 D41 3.09250 0.00000 0.00000 0.00011 0.00011 3.09261 D42 0.51286 0.00000 0.00000 -0.00016 -0.00016 0.51270 D43 3.06234 0.00000 0.00000 -0.00001 -0.00001 3.06233 D44 1.16081 0.00000 0.00000 0.00003 0.00003 1.16084 D45 -1.41883 0.00000 0.00000 -0.00024 -0.00024 -1.41907 D46 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D47 1.02158 0.00000 0.00000 0.00017 0.00017 1.02176 D48 -2.68125 0.00000 0.00000 -0.00026 -0.00026 -2.68151 D49 1.28911 0.00000 0.00000 -0.00002 -0.00002 1.28909 D50 -3.09275 0.00000 0.00000 0.00014 0.00014 -3.09261 D51 -0.51240 0.00000 0.00000 -0.00029 -0.00029 -0.51270 D52 -3.06231 0.00000 0.00000 -0.00002 -0.00002 -3.06233 D53 -1.16099 0.00000 0.00000 0.00015 0.00015 -1.16084 D54 1.41936 0.00000 0.00000 -0.00029 -0.00029 1.41907 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-6.075734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.368 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.978 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8162 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3803 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8152 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4133 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.437 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5937 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6238 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7818 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5936 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7819 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4128 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1572 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.35 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1939 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8565 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7756 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3262 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1552 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1916 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8523 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7811 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3265 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2801 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.576 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.097 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5853 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1188 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5886 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0103 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7408 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7319 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4433 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5429 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0167 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9695 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8286 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4515 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9599 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7865 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9334 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.425 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4556 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5233 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.017 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9619 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8272 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4482 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9564 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8001 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9244 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4163 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4847 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8109 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5363 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1682 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0069 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.725 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7086 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0094 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4895 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5391 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8034 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.168 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4046 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5449 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.6524 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8632 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1873 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.3846 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.4591 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.5096 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.2931 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4054 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5324 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6246 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8606 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2017 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.3586 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4575 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5198 -DE/DX = 0.0 ! ! 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001391,-0.00000376,-0.00000363,0.00001351,-0.00000182,0.00000363,-0.00 001379,0.00001692,0.00001405,0.00000097,-0.00000035,0.00000127,0.00000 153,0.00000062,0.00000406,0.00000032,-0.00000049,0.00000100,-0.0000008 5,0.00000004,-0.00000307,0.00000017,0.00000469,-0.00000055,-0.00000009 ,0.00000137,-0.00000002,-0.00000758,-0.00001469,-0.00000885,-0.0000032 6,0.00000427,-0.00000391,-0.00000103,0.00000644,-0.00000261,-0.0000034 4,0.00000365,0.00000116,0.00000323,0.00000348,-0.00000123|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 15:17:21 2018.