Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-produc ts-exo TS.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 -3.00215 0.26068 -0.6162 C -2.13345 1.19267 -0.16157 C -0.89208 0.8224 0.51406 C -0.58762 -0.60205 0.66155 C -1.56165 -1.55792 0.1331 C -2.70685 -1.15036 -0.46056 H -3.93422 0.53352 -1.10603 H -2.33407 2.25871 -0.27491 H -1.33079 -2.61538 0.25595 H -3.43927 -1.86364 -0.8388 S 1.98838 -0.16057 -0.60611 O 1.47932 1.19279 -0.54227 O 3.2495 -0.68035 -0.19284 C 0.61572 -1.03419 1.14452 H 1.24277 -0.44041 1.80034 H 0.87935 -2.08326 1.1788 C 0.02028 1.77781 0.86057 H 0.85415 1.60831 1.53149 H -0.09568 2.8176 0.57892 Add virtual bond connecting atoms C17 and O12 Dist= 3.98D+00. Add virtual bond connecting atoms H18 and O12 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3528 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.461 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4641 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3658 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4634 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3668 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4473 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4253 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.1069 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.2054 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0844 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0836 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0835 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2386 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9249 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8365 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.765 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3562 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8763 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0244 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.5061 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.0741 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.4327 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.756 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4693 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6768 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8905 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.843 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.5603 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5967 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 129.7496 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 122.1798 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 108.5026 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.347 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 122.1509 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 111.7635 calculate D2E/DX2 analytically ! ! A25 A(3,17,12) 95.7066 calculate D2E/DX2 analytically ! ! A26 A(3,17,18) 124.1753 calculate D2E/DX2 analytically ! ! A27 A(3,17,19) 122.269 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 99.6431 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.1676 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0168 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.5891 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.0507 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3433 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2932 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7317 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6419 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3331 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.5042 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 174.3641 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.0759 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -6.216 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.723 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.5892 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -173.5403 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2282 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -110.5106 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 167.044 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -5.3105 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 62.1292 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -20.3162 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 167.3294 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5246 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4389 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.9272 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 7.1586 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 25.5407 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -174.7649 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -161.3472 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -1.6528 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0655 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.9604 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9307 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0952 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) -106.0947 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) -77.6421 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,3) -54.9787 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) -179.1191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -3.002149 0.260676 -0.616196 2 6 0 -2.133447 1.192673 -0.161566 3 6 0 -0.892075 0.822400 0.514064 4 6 0 -0.587622 -0.602052 0.661554 5 6 0 -1.561646 -1.557921 0.133103 6 6 0 -2.706853 -1.150364 -0.460560 7 1 0 -3.934220 0.533517 -1.106025 8 1 0 -2.334070 2.258707 -0.274913 9 1 0 -1.330790 -2.615383 0.255952 10 1 0 -3.439272 -1.863640 -0.838804 11 16 0 1.988376 -0.160571 -0.606110 12 8 0 1.479316 1.192786 -0.542274 13 8 0 3.249496 -0.680352 -0.192841 14 6 0 0.615718 -1.034188 1.144519 15 1 0 1.242773 -0.440414 1.800344 16 1 0 0.879345 -2.083265 1.178799 17 6 0 0.020281 1.777814 0.860570 18 1 0 0.854152 1.608312 1.531491 19 1 0 -0.095679 2.817598 0.578924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352756 0.000000 3 C 2.458746 1.461021 0.000000 4 C 2.864766 2.507616 1.464073 0.000000 5 C 2.437990 2.824810 2.501876 1.463444 0.000000 6 C 1.449985 2.430641 2.852211 2.459863 1.352789 7 H 1.087718 2.137586 3.458726 3.951401 3.396860 8 H 2.134229 1.090654 2.182845 3.480085 3.915324 9 H 3.438866 3.914061 3.475262 2.184105 1.089317 10 H 2.180218 3.391884 3.941228 3.460431 2.136246 11 S 5.008282 4.360999 3.243150 2.904762 3.886088 12 O 4.577971 3.632767 2.622314 2.990465 4.155716 13 O 6.336231 5.699586 4.462128 3.931869 4.901373 14 C 4.226790 3.771296 2.473425 1.366757 2.457269 15 H 4.934628 4.232603 2.794064 2.161785 3.448664 16 H 4.876686 4.648146 3.467375 2.147912 2.707010 17 C 3.690207 2.454729 1.365751 2.464329 3.762822 18 H 4.615164 3.459038 2.168438 2.778707 4.220971 19 H 4.051386 2.709466 2.149248 3.455842 4.636052 6 7 8 9 10 6 C 0.000000 7 H 2.181401 0.000000 8 H 3.434414 2.495497 0.000000 9 H 2.133827 4.306785 5.004512 0.000000 10 H 1.090077 2.462264 4.305019 2.491848 0.000000 11 S 4.800630 5.984047 4.964488 4.217359 5.693325 12 O 4.798025 5.482593 3.968574 4.799585 5.798463 13 O 5.980859 7.342558 6.310389 4.992472 6.823273 14 C 3.691782 5.312681 4.643188 2.660568 4.589608 15 H 4.606003 6.016376 4.938193 3.706597 5.559876 16 H 4.051989 5.936192 5.593928 2.453465 4.771730 17 C 4.213890 4.588447 2.657734 4.635853 5.302506 18 H 4.925375 5.571372 3.721676 4.923471 6.008847 19 H 4.862456 4.773937 2.460039 5.580958 5.924825 11 12 13 14 15 11 S 0.000000 12 O 1.447340 0.000000 13 O 1.425267 2.600824 0.000000 14 C 2.390000 2.924121 2.974982 0.000000 15 H 2.534809 2.865511 2.838537 1.084376 0.000000 16 H 2.848263 3.748942 3.076878 1.082237 1.793699 17 C 3.127600 2.106896 4.192861 2.888343 2.701518 18 H 2.997457 2.205446 3.734833 2.681306 2.102519 19 H 3.823229 2.525412 4.901170 3.957555 3.727997 16 17 18 19 16 H 0.000000 17 C 3.968273 0.000000 18 H 3.708472 1.083608 0.000000 19 H 5.032790 1.083477 1.808849 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002149 0.260676 -0.616196 2 6 0 -2.133447 1.192673 -0.161566 3 6 0 -0.892075 0.822400 0.514064 4 6 0 -0.587622 -0.602052 0.661554 5 6 0 -1.561646 -1.557921 0.133103 6 6 0 -2.706853 -1.150364 -0.460560 7 1 0 -3.934220 0.533517 -1.106025 8 1 0 -2.334070 2.258707 -0.274913 9 1 0 -1.330790 -2.615383 0.255952 10 1 0 -3.439272 -1.863640 -0.838804 11 16 0 1.988376 -0.160571 -0.606110 12 8 0 1.479316 1.192786 -0.542274 13 8 0 3.249496 -0.680352 -0.192841 14 6 0 0.615718 -1.034188 1.144519 15 1 0 1.242773 -0.440414 1.800344 16 1 0 0.879345 -2.083265 1.178799 17 6 0 0.020281 1.777814 0.860570 18 1 0 0.854152 1.608312 1.531491 19 1 0 -0.095679 2.817598 0.578924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9821534 0.6893680 0.5915403 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.673239257620 0.492606475558 -1.164442027766 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 -4.031630342991 2.253825521648 -0.305315835972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.685777251256 1.554110899255 0.971439831189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.110444527464 -1.137713284409 1.250155538528 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 -2.951083178976 -2.944043867822 0.251527873879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.115210755400 -2.173872700783 -0.870332611348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.434598171279 1.008201286923 -2.090084689711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.410752819150 4.268337839365 -0.519510623957 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.514828612242 -4.942357454540 0.483678839578 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 28 - 28 -6.499282113243 -3.521768963728 -1.585110182756 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 S11 Shell 11 SPD 6 bf 29 - 37 3.757486232021 -0.303435221874 -1.145382249990 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 O12 Shell 12 SP 6 bf 38 - 41 2.795502310036 2.254038891930 -1.024749692571 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 O13 Shell 13 SP 6 bf 42 - 45 6.140657628444 -1.285679019865 -0.364417020778 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 C14 Shell 14 SP 6 bf 46 - 49 1.163538497095 -1.954332032783 2.162827120298 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 H15 Shell 15 S 6 bf 50 - 50 2.348500745090 -0.832261817248 3.402156761397 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 H16 Shell 16 S 6 bf 51 - 51 1.661721279322 -3.936800267408 2.227606932133 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 C17 Shell 17 SP 6 bf 52 - 55 0.038325769071 3.359581660159 1.626241274591 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 H18 Shell 18 S 6 bf 56 - 56 1.614113581308 3.039269262228 2.894098221393 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 -0.180806824725 5.324488662933 1.094007468168 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 336.9017234783 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) = -0.388341883490E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.69D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.08D-06 Max=9.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.72D-08 Max=2.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.97D-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 -- -1.17140 -1.10110 -1.08448 -1.01819 -0.99226 Alpha occ. eigenvalues -- -0.90550 -0.84737 -0.77467 -0.74624 -0.71695 Alpha occ. eigenvalues -- -0.63625 -0.61307 -0.59381 -0.56015 -0.54452 Alpha occ. eigenvalues -- -0.54085 -0.53114 -0.51984 -0.51191 -0.49642 Alpha occ. eigenvalues -- -0.48230 -0.45681 -0.44338 -0.43511 -0.42879 Alpha occ. eigenvalues -- -0.40160 -0.38174 -0.34427 -0.31388 Alpha virt. eigenvalues -- -0.03760 -0.01313 0.02255 0.03143 0.04021 Alpha virt. eigenvalues -- 0.08944 0.10203 0.13868 0.14042 0.15556 Alpha virt. eigenvalues -- 0.16564 0.18104 0.18735 0.19114 0.20418 Alpha virt. eigenvalues -- 0.20714 0.21091 0.21294 0.21336 0.22059 Alpha virt. eigenvalues -- 0.22152 0.22305 0.23450 0.28237 0.29171 Alpha virt. eigenvalues -- 0.29723 0.30317 0.33407 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17140 -1.10110 -1.08448 -1.01819 -0.99226 1 1 C 1S 0.00567 0.26964 -0.18468 0.35925 0.19017 2 1PX 0.00405 0.09490 -0.05529 0.03860 0.05130 3 1PY -0.00066 -0.01763 0.01487 -0.05855 0.13393 4 1PZ 0.00179 0.04943 -0.02956 0.02073 0.02692 5 2 C 1S 0.01040 0.29791 -0.17390 0.13131 0.39022 6 1PX 0.00634 0.03434 0.00219 -0.13896 0.02702 7 1PY -0.00415 -0.09628 0.06143 -0.09242 0.00588 8 1PZ 0.00236 0.01726 -0.00115 -0.07108 0.01428 9 3 C 1S 0.04191 0.37217 -0.13707 -0.29319 0.28420 10 1PX 0.01924 -0.00939 0.04968 -0.17074 -0.04817 11 1PY -0.01049 -0.05525 0.03268 -0.02796 0.20468 12 1PZ 0.00207 -0.02119 0.01702 -0.07626 -0.03575 13 4 C 1S 0.06127 0.37317 -0.14891 -0.27617 -0.31528 14 1PX 0.02772 -0.03651 0.04987 -0.15276 -0.04392 15 1PY 0.00704 0.04213 0.00042 -0.06956 0.19226 16 1PZ -0.00132 -0.03263 0.02028 -0.06694 -0.00838 17 5 C 1S 0.01794 0.29898 -0.17989 0.15111 -0.36984 18 1PX 0.00926 -0.00815 0.02401 -0.16264 -0.04314 19 1PY 0.00775 0.10663 -0.05623 0.01416 -0.01308 20 1PZ 0.00304 -0.00513 0.01084 -0.08280 -0.02133 21 6 C 1S 0.00678 0.27534 -0.18954 0.37574 -0.15399 22 1PX 0.00462 0.07823 -0.04454 0.01539 -0.09530 23 1PY 0.00197 0.06087 -0.03882 0.06285 0.09993 24 1PZ 0.00203 0.04015 -0.02353 0.00820 -0.04907 25 7 H 1S 0.00089 0.07665 -0.05601 0.13659 0.07635 26 8 H 1S 0.00291 0.09285 -0.05285 0.02935 0.17999 27 9 H 1S 0.00693 0.09154 -0.05556 0.03888 -0.17012 28 10 H 1S 0.00117 0.07938 -0.05831 0.14494 -0.06285 29 11 S 1S 0.62552 -0.02633 0.03995 0.03223 -0.00735 30 1PX 0.15438 -0.18005 -0.26896 0.01178 0.03610 31 1PY 0.12420 0.13249 0.31640 0.08151 0.01680 32 1PZ 0.11272 -0.01292 -0.05291 -0.04451 -0.01426 33 1D 0 -0.05688 0.00217 -0.01063 -0.01055 -0.00308 34 1D+1 0.02767 -0.01782 -0.02465 0.00318 0.00427 35 1D-1 -0.01034 0.00838 0.01418 0.00018 0.00187 36 1D+2 0.00177 -0.03165 -0.06996 -0.01623 0.00282 37 1D-2 -0.07782 0.00616 -0.00561 -0.00952 -0.00593 38 12 O 1S 0.40915 0.23266 0.56777 0.13453 0.02986 39 1PX 0.10539 -0.01226 0.04936 0.06060 -0.01648 40 1PY -0.21806 -0.06503 -0.16994 -0.04617 0.01375 41 1PZ 0.01209 0.01312 -0.01231 -0.04477 0.01450 42 13 O 1S 0.47375 -0.28950 -0.47708 -0.02795 0.04620 43 1PX -0.23223 0.08528 0.13078 0.00920 -0.00325 44 1PY 0.12393 -0.03013 -0.02809 0.01140 0.00933 45 1PZ -0.06408 0.03522 0.04605 -0.00972 -0.00841 46 14 C 1S 0.08461 0.17518 -0.05322 -0.30697 -0.30568 47 1PX 0.01422 -0.09002 0.03020 0.07416 0.10266 48 1PY 0.02543 0.04493 0.00254 -0.06480 0.01554 49 1PZ -0.02552 -0.03692 0.00994 0.02209 0.04199 50 15 H 1S 0.05184 0.06383 -0.01433 -0.13894 -0.09311 51 16 H 1S 0.03097 0.05322 -0.02566 -0.10327 -0.13744 52 17 C 1S 0.03471 0.19879 -0.02500 -0.34758 0.30214 53 1PX 0.00677 -0.05241 0.04139 0.04641 -0.09087 54 1PY -0.02170 -0.07982 0.01153 0.08993 -0.02001 55 1PZ -0.00344 -0.02848 -0.00128 0.00590 -0.03849 56 18 H 1S 0.02815 0.07840 0.00527 -0.15359 0.09143 57 19 H 1S 0.00799 0.06621 -0.00893 -0.12105 0.14136 6 7 8 9 10 O O O O O Eigenvalues -- -0.90550 -0.84737 -0.77467 -0.74624 -0.71695 1 1 C 1S -0.25947 0.30638 0.09721 -0.16123 0.19290 2 1PX -0.03292 -0.12696 -0.05958 0.05628 -0.07802 3 1PY -0.20771 -0.14158 -0.22827 -0.06548 0.10510 4 1PZ -0.01773 -0.06814 -0.02974 0.02990 -0.04248 5 2 C 1S -0.29520 -0.17708 -0.28116 0.07956 -0.11153 6 1PX 0.14554 -0.15372 0.06905 0.14820 -0.19625 7 1PY 0.05215 -0.02460 -0.18822 0.05821 -0.06663 8 1PZ 0.07408 -0.08529 0.03985 0.08109 -0.10520 9 3 C 1S 0.11199 -0.19773 0.22676 0.13392 -0.15963 10 1PX 0.14157 0.18400 0.10159 -0.08737 0.12824 11 1PY 0.13584 0.11491 -0.28326 0.07781 -0.05727 12 1PZ 0.06366 0.08631 0.06292 -0.03866 0.07109 13 4 C 1S -0.15151 -0.16818 0.20397 -0.15651 0.13422 14 1PX -0.15058 0.23589 -0.02609 0.05157 -0.10454 15 1PY 0.04390 -0.02646 0.31641 0.09371 -0.11323 16 1PZ -0.06488 0.10920 -0.00269 0.00098 -0.07534 17 5 C 1S 0.27018 -0.20982 -0.29422 -0.04844 0.12844 18 1PX -0.17573 -0.12103 -0.02389 -0.15707 0.19636 19 1PY -0.03404 -0.05256 0.20251 -0.04537 0.03847 20 1PZ -0.08920 -0.06770 -0.00888 -0.08929 0.09870 21 6 C 1S 0.30495 0.26920 0.10354 0.14011 -0.19406 22 1PX 0.08766 -0.18381 -0.14557 -0.00162 0.04971 23 1PY -0.16152 0.08454 0.17021 -0.11217 0.12943 24 1PZ 0.04589 -0.09766 -0.07449 -0.00325 0.02428 25 7 H 1S -0.12498 0.19757 0.04898 -0.11987 0.15684 26 8 H 1S -0.12204 -0.06989 -0.24883 0.04869 -0.06224 27 9 H 1S 0.11239 -0.08172 -0.25449 -0.02163 0.06768 28 10 H 1S 0.15346 0.18035 0.05465 0.10886 -0.16696 29 11 S 1S -0.03371 0.01194 0.00968 0.42042 0.30802 30 1PX 0.04048 -0.04174 0.00401 -0.07090 -0.00633 31 1PY 0.01718 -0.04304 0.01470 -0.03686 -0.00746 32 1PZ -0.01779 0.06394 -0.02136 -0.00173 -0.04255 33 1D 0 -0.00339 0.01060 -0.00344 0.00891 0.00037 34 1D+1 0.00453 -0.00626 0.00079 -0.00598 -0.00158 35 1D-1 0.00359 0.00233 0.00033 -0.00294 0.00568 36 1D+2 0.00479 0.00501 0.00162 -0.00717 0.00312 37 1D-2 -0.00596 0.00802 -0.00388 0.00849 0.00255 38 12 O 1S 0.04750 -0.04102 -0.03630 -0.42012 -0.29425 39 1PX -0.02928 -0.04530 0.00883 0.08532 0.05026 40 1PY 0.03295 0.01912 -0.03456 -0.24952 -0.15633 41 1PZ 0.02914 0.06464 -0.01995 -0.03940 0.01450 42 13 O 1S 0.06273 -0.03988 0.00739 -0.41928 -0.28927 43 1PX 0.00659 -0.01483 0.00430 -0.19763 -0.15348 44 1PY 0.00791 -0.01145 0.00695 0.06069 0.07151 45 1PZ -0.00924 0.02431 -0.01155 -0.04717 -0.07390 46 14 C 1S -0.32963 0.32202 -0.16912 0.09996 -0.24017 47 1PX 0.03884 0.09329 -0.08087 0.15910 -0.12216 48 1PY 0.00044 0.01244 0.15535 0.00862 0.02648 49 1PZ 0.01245 0.05366 -0.03487 0.01868 -0.11560 50 15 H 1S -0.12970 0.20959 -0.07700 0.10795 -0.17865 51 16 H 1S -0.14566 0.15541 -0.17886 0.06724 -0.15006 52 17 C 1S 0.37488 0.26590 -0.15576 -0.11445 0.21380 53 1PX -0.01901 0.09805 -0.02919 -0.13792 0.11719 54 1PY -0.00246 0.04016 -0.18339 -0.06244 0.09581 55 1PZ -0.00250 0.05385 0.00343 -0.02184 0.09507 56 18 H 1S 0.15804 0.19013 -0.07554 -0.11535 0.17249 57 19 H 1S 0.17110 0.12980 -0.17657 -0.08101 0.13455 11 12 13 14 15 O O O O O Eigenvalues -- -0.63625 -0.61307 -0.59381 -0.56015 -0.54452 1 1 C 1S -0.03965 -0.02261 0.19208 0.01162 -0.01557 2 1PX 0.32193 -0.00453 -0.14243 0.01087 -0.12113 3 1PY -0.03539 0.31707 0.03535 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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 16 H 1S 0.82423 52 17 C 1S 0.00000 1.13589 53 1PX 0.00000 0.00000 0.97626 54 1PY 0.00000 0.00000 0.00000 1.07005 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.92948 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 0.85099 57 19 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.10567 2 1PX 1.06570 3 1PY 0.98630 4 1PZ 1.05885 5 2 C 1S 1.11039 6 1PX 0.96281 7 1PY 1.05579 8 1PZ 0.94708 9 3 C 1S 1.08714 10 1PX 0.99329 11 1PY 0.97562 12 1PZ 1.07149 13 4 C 1S 1.08909 14 1PX 0.90700 15 1PY 0.93103 16 1PZ 0.87811 17 5 C 1S 1.11350 18 1PX 1.01312 19 1PY 1.07649 20 1PZ 1.05145 21 6 C 1S 1.10835 22 1PX 0.99910 23 1PY 1.00319 24 1PZ 0.94960 25 7 H 1S 0.84606 26 8 H 1S 0.85607 27 9 H 1S 0.84006 28 10 H 1S 0.85847 29 11 S 1S 1.88411 30 1PX 0.80684 31 1PY 0.82747 32 1PZ 0.80903 33 1D 0 0.07418 34 1D+1 0.05114 35 1D-1 0.04958 36 1D+2 0.09732 37 1D-2 0.20875 38 12 O 1S 1.88319 39 1PX 1.61989 40 1PY 1.50515 41 1PZ 1.62468 42 13 O 1S 1.87426 43 1PX 1.50479 44 1PY 1.61537 45 1PZ 1.63104 46 14 C 1S 1.12781 47 1PX 1.08162 48 1PY 1.17179 49 1PZ 1.14923 50 15 H 1S 0.82332 51 16 H 1S 0.82423 52 17 C 1S 1.13589 53 1PX 0.97626 54 1PY 1.07005 55 1PZ 0.92948 56 18 H 1S 0.85099 57 19 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216523 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.076063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.805226 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060239 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.846057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856072 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840063 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858474 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808414 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.632906 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.625459 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.530447 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824227 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.111680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850989 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.851737 Mulliken charges: 1 1 C -0.216523 2 C -0.076063 3 C -0.127546 4 C 0.194774 5 C -0.254564 6 C -0.060239 7 H 0.153943 8 H 0.143928 9 H 0.159937 10 H 0.141526 11 S 1.191586 12 O -0.632906 13 O -0.625459 14 C -0.530447 15 H 0.176685 16 H 0.175773 17 C -0.111680 18 H 0.149011 19 H 0.148263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062580 2 C 0.067865 3 C -0.127546 4 C 0.194774 5 C -0.094627 6 C 0.081288 11 S 1.191586 12 O -0.632906 13 O -0.625459 14 C -0.177989 17 C 0.185593 APT charges: 1 1 C -0.216523 2 C -0.076063 3 C -0.127546 4 C 0.194774 5 C -0.254564 6 C -0.060239 7 H 0.153943 8 H 0.143928 9 H 0.159937 10 H 0.141526 11 S 1.191586 12 O -0.632906 13 O -0.625459 14 C -0.530447 15 H 0.176685 16 H 0.175773 17 C -0.111680 18 H 0.149011 19 H 0.148263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062580 2 C 0.067865 3 C -0.127546 4 C 0.194774 5 C -0.094627 6 C 0.081288 11 S 1.191586 12 O -0.632906 13 O -0.625459 14 C -0.177989 17 C 0.185593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6573 Y= 0.5504 Z= -0.4487 Tot= 2.7506 N-N= 3.369017234783D+02 E-N=-6.023181736268D+02 KE=-3.430503178768D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171400 -0.903280 2 O -1.101104 -1.063490 3 O -1.084478 -0.910329 4 O -1.018186 -1.016313 5 O -0.992261 -1.003782 6 O -0.905503 -0.909355 7 O -0.847371 -0.859145 8 O -0.774667 -0.776905 9 O -0.746239 -0.655917 10 O -0.716953 -0.682206 11 O -0.636253 -0.621209 12 O -0.613068 -0.579304 13 O -0.593808 -0.610186 14 O -0.560153 -0.447865 15 O -0.544518 -0.411935 16 O -0.540853 -0.424797 17 O -0.531137 -0.525379 18 O -0.519842 -0.432748 19 O -0.511912 -0.531123 20 O -0.496417 -0.472873 21 O -0.482304 -0.447165 22 O -0.456806 -0.442075 23 O -0.443379 -0.330505 24 O -0.435108 -0.428012 25 O -0.428785 -0.287312 26 O -0.401596 -0.389073 27 O -0.381745 -0.367797 28 O -0.344273 -0.282643 29 O -0.313883 -0.339795 30 V -0.037597 -0.290882 31 V -0.013131 -0.170850 32 V 0.022547 -0.143427 33 V 0.031428 -0.251539 34 V 0.040213 -0.208182 35 V 0.089435 -0.211516 36 V 0.102033 -0.059741 37 V 0.138679 -0.215297 38 V 0.140417 -0.211496 39 V 0.155563 -0.226547 40 V 0.165640 -0.197472 41 V 0.181043 -0.212953 42 V 0.187347 -0.208798 43 V 0.191141 -0.215724 44 V 0.204181 -0.216780 45 V 0.207137 -0.237690 46 V 0.210908 -0.242585 47 V 0.212938 -0.247947 48 V 0.213356 -0.246235 49 V 0.220593 -0.224093 50 V 0.221525 -0.212207 51 V 0.223050 -0.223678 52 V 0.234504 -0.254838 53 V 0.282366 -0.061845 54 V 0.291714 -0.119730 55 V 0.297234 -0.094768 56 V 0.303170 -0.102433 57 V 0.334068 -0.036541 Total kinetic energy from orbitals=-3.430503178768D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.619 -15.046 106.312 21.116 -1.759 37.404 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 -0.000040302 -0.000063086 -0.000014237 2 6 0.000055217 0.000037493 0.000030828 3 6 0.000010223 0.000011431 0.000019557 4 6 0.000079661 -0.000048474 -0.000005877 5 6 0.000051445 -0.000006842 0.000039546 6 6 -0.000048598 0.000039384 -0.000043628 7 1 0.000000801 0.000000804 -0.000000638 8 1 0.000000958 -0.000000148 -0.000004348 9 1 -0.000004923 0.000000066 0.000006790 10 1 -0.000000017 -0.000000638 0.000001945 11 16 0.000804789 0.000547554 -0.001089009 12 8 0.002206138 -0.000891204 -0.002101815 13 8 0.000022154 0.000010003 0.000008990 14 6 -0.000877739 -0.000507602 0.001076262 15 1 -0.000018927 0.000000414 -0.000017749 16 1 -0.000024160 0.000005663 -0.000007255 17 6 -0.002238716 0.000882522 0.002131962 18 1 0.000006046 -0.000011782 -0.000014988 19 1 0.000015949 -0.000005556 -0.000016335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238716 RMS 0.000659192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003926493 RMS 0.000853188 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02899 0.00453 0.00623 0.00845 0.01065 Eigenvalues --- 0.01426 0.01755 0.01902 0.02242 0.02275 Eigenvalues --- 0.02355 0.02644 0.02812 0.03046 0.03179 Eigenvalues --- 0.03392 0.05983 0.07380 0.08006 0.08761 Eigenvalues --- 0.09427 0.10349 0.10716 0.10941 0.11150 Eigenvalues --- 0.11206 0.13418 0.14763 0.14918 0.16347 Eigenvalues --- 0.18243 0.21483 0.25437 0.26232 0.26414 Eigenvalues --- 0.26596 0.27254 0.27441 0.27681 0.28034 Eigenvalues --- 0.31823 0.39943 0.40632 0.43775 0.44798 Eigenvalues --- 0.49317 0.61460 0.64496 0.68342 0.71108 Eigenvalues --- 0.86319 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 0.70112 -0.32530 0.29815 -0.26059 0.24537 R16 A19 R13 D37 R9 1 0.16926 0.13640 -0.12994 0.12457 -0.09751 RFO step: Lambda0=5.017238493D-04 Lambda=-1.44924731D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02438756 RMS(Int)= 0.00043212 Iteration 2 RMS(Cart)= 0.00056998 RMS(Int)= 0.00009180 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55634 -0.00001 0.00000 0.00286 0.00286 2.55920 R2 2.74007 -0.00020 0.00000 -0.00402 -0.00402 2.73605 R3 2.05549 0.00000 0.00000 -0.00013 -0.00013 2.05536 R4 2.76093 0.00008 0.00000 -0.00475 -0.00474 2.75619 R5 2.06104 0.00000 0.00000 -0.00003 -0.00003 2.06100 R6 2.76670 0.00063 0.00000 -0.00986 -0.00986 2.75684 R7 2.58090 0.00064 0.00000 0.00994 0.00994 2.59084 R8 2.76551 0.00005 0.00000 -0.00470 -0.00469 2.76082 R9 2.58280 -0.00028 0.00000 0.01030 0.01030 2.59309 R10 2.55640 -0.00004 0.00000 0.00295 0.00294 2.55934 R11 2.05851 0.00000 0.00000 -0.00015 -0.00015 2.05836 R12 2.05995 0.00000 0.00000 0.00018 0.00018 2.06013 R13 2.73508 -0.00018 0.00000 0.01362 0.01362 2.74869 R14 2.69337 0.00002 0.00000 0.00545 0.00545 2.69882 R15 3.98146 0.00368 0.00000 -0.07080 -0.07078 3.91068 R16 4.16769 0.00059 0.00000 0.00179 0.00173 4.16942 R17 2.04917 -0.00002 0.00000 0.00144 0.00144 2.05062 R18 2.04513 -0.00001 0.00000 0.00068 0.00068 2.04581 R19 2.04772 0.00004 0.00000 0.00057 0.00066 2.04838 R20 2.04747 0.00000 0.00000 0.00071 0.00071 2.04818 A1 2.09856 -0.00001 0.00000 -0.00111 -0.00112 2.09744 A2 2.12799 0.00000 0.00000 -0.00085 -0.00084 2.12715 A3 2.05663 0.00001 0.00000 0.00196 0.00196 2.05859 A4 2.12520 0.00027 0.00000 -0.00146 -0.00146 2.12374 A5 2.11806 -0.00014 0.00000 -0.00088 -0.00088 2.11718 A6 2.03988 -0.00013 0.00000 0.00234 0.00233 2.04221 A7 2.05992 -0.00032 0.00000 0.00265 0.00264 2.06256 A8 2.10323 -0.00144 0.00000 -0.00039 -0.00042 2.10281 A9 2.11314 0.00181 0.00000 -0.00342 -0.00344 2.10970 A10 2.04959 -0.00009 0.00000 0.00144 0.00144 2.05103 A11 2.12504 0.00082 0.00000 -0.00282 -0.00284 2.12220 A12 2.10259 -0.00068 0.00000 0.00051 0.00049 2.10308 A13 2.12366 0.00019 0.00000 -0.00128 -0.00128 2.12238 A14 2.04012 -0.00009 0.00000 0.00209 0.00209 2.04221 A15 2.11924 -0.00010 0.00000 -0.00082 -0.00082 2.11842 A16 2.10911 -0.00004 0.00000 -0.00032 -0.00032 2.10878 A17 2.05181 0.00002 0.00000 0.00159 0.00159 2.05341 A18 2.12226 0.00002 0.00000 -0.00127 -0.00127 2.12099 A19 2.26456 -0.00005 0.00000 -0.01972 -0.01972 2.24484 A20 2.13244 0.00243 0.00000 -0.00408 -0.00425 2.12819 A21 1.89373 0.00180 0.00000 -0.02237 -0.02215 1.87158 A22 2.15281 0.00000 0.00000 -0.00634 -0.00674 2.14608 A23 2.13193 -0.00002 0.00000 -0.00588 -0.00628 2.12565 A24 1.95064 0.00002 0.00000 -0.00278 -0.00320 1.94744 A25 1.67040 0.00393 0.00000 0.00259 0.00256 1.67295 A26 2.16727 -0.00018 0.00000 -0.00272 -0.00285 2.16442 A27 2.13400 -0.00043 0.00000 -0.00325 -0.00333 2.13066 A28 1.73910 -0.00252 0.00000 -0.01232 -0.01233 1.72677 A29 1.97515 0.00055 0.00000 0.00315 0.00305 1.97820 D1 -0.01775 0.00017 0.00000 -0.00311 -0.00311 -0.02086 D2 3.13442 0.00001 0.00000 -0.00186 -0.00186 3.13256 D3 3.12502 0.00014 0.00000 -0.00216 -0.00216 3.12286 D4 -0.00599 -0.00002 0.00000 -0.00091 -0.00091 -0.00691 D5 -0.00512 0.00013 0.00000 0.00044 0.00044 -0.00468 D6 3.13691 -0.00006 0.00000 0.00089 0.00090 3.13781 D7 3.13534 0.00016 0.00000 -0.00047 -0.00048 3.13487 D8 -0.00581 -0.00003 0.00000 -0.00002 -0.00002 -0.00583 D9 0.02625 -0.00041 0.00000 0.00346 0.00347 0.02972 D10 3.04323 0.00012 0.00000 -0.00721 -0.00722 3.03601 D11 -3.12546 -0.00027 0.00000 0.00225 0.00225 -3.12321 D12 -0.10849 0.00027 0.00000 -0.00843 -0.00844 -0.11693 D13 -0.01262 0.00037 0.00000 -0.00114 -0.00114 -0.01376 D14 3.01225 0.00081 0.00000 -0.00957 -0.00957 3.00268 D15 -3.02885 0.00007 0.00000 0.00937 0.00936 -3.01949 D16 -0.00398 0.00052 0.00000 0.00093 0.00094 -0.00305 D17 -1.92877 0.00132 0.00000 0.00471 0.00472 -1.92405 D18 2.91547 0.00034 0.00000 -0.03680 -0.03683 2.87863 D19 -0.09269 0.00081 0.00000 -0.00938 -0.00939 -0.10208 D20 1.08436 0.00171 0.00000 -0.00585 -0.00582 1.07854 D21 -0.35458 0.00073 0.00000 -0.04736 -0.04737 -0.40196 D22 2.92045 0.00120 0.00000 -0.01994 -0.01993 2.90052 D23 -0.00916 -0.00009 0.00000 -0.00147 -0.00148 -0.01063 D24 -3.13180 0.00005 0.00000 -0.00061 -0.00061 -3.13241 D25 -3.03560 -0.00063 0.00000 0.00708 0.00709 -3.02851 D26 0.12494 -0.00049 0.00000 0.00795 0.00796 0.13290 D27 0.44577 -0.00025 0.00000 0.05796 0.05789 0.50366 D28 -3.05022 -0.00026 0.00000 0.00353 0.00359 -3.04663 D29 -2.81604 0.00025 0.00000 0.04933 0.04927 -2.76677 D30 -0.02885 0.00024 0.00000 -0.00510 -0.00503 -0.03388 D31 0.01860 -0.00016 0.00000 0.00189 0.00189 0.02049 D32 -3.12345 0.00003 0.00000 0.00141 0.00142 -3.12203 D33 3.14038 -0.00031 0.00000 0.00101 0.00102 3.14140 D34 -0.00166 -0.00012 0.00000 0.00054 0.00054 -0.00112 D35 -1.85170 0.00005 0.00000 0.04060 0.04081 -1.81089 D36 -1.35511 -0.00005 0.00000 0.03048 0.03026 -1.32485 D37 -0.95956 -0.00039 0.00000 -0.03971 -0.03976 -0.99932 D38 -3.12622 -0.00042 0.00000 -0.03413 -0.03411 3.12286 Item Value Threshold Converged? Maximum Force 0.003926 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.125342 0.001800 NO RMS Displacement 0.024498 0.001200 NO Predicted change in Energy= 1.822596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008591 0.262181 -0.606811 2 6 0 -2.132345 1.192343 -0.158435 3 6 0 -0.890483 0.816583 0.507776 4 6 0 -0.587905 -0.603353 0.650930 5 6 0 -1.563888 -1.557334 0.129601 6 6 0 -2.714827 -1.147388 -0.454812 7 1 0 -3.943562 0.538973 -1.088685 8 1 0 -2.331073 2.258813 -0.270833 9 1 0 -1.333863 -2.615322 0.248722 10 1 0 -3.450490 -1.860547 -0.827209 11 16 0 1.987905 -0.166512 -0.580141 12 8 0 1.451830 1.185305 -0.549839 13 8 0 3.259795 -0.631419 -0.126513 14 6 0 0.627694 -1.035804 1.118105 15 1 0 1.236013 -0.456824 1.805314 16 1 0 0.887665 -2.086397 1.144368 17 6 0 0.035996 1.770531 0.841388 18 1 0 0.854718 1.605190 1.532271 19 1 0 -0.072955 2.807315 0.544835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354271 0.000000 3 C 2.456837 1.458511 0.000000 4 C 2.861954 2.502976 1.458857 0.000000 5 C 2.437232 2.822557 2.496391 1.460961 0.000000 6 C 1.447856 2.429293 2.848155 2.458136 1.354346 7 H 1.087652 2.138402 3.456449 3.948620 3.397288 8 H 2.135053 1.090635 2.182100 3.475669 3.913042 9 H 3.437539 3.911734 3.470110 2.183173 1.089239 10 H 2.179409 3.391888 3.937365 3.458298 2.136982 11 S 5.014924 4.358989 3.230349 2.888108 3.879866 12 O 4.555300 3.605490 2.596331 2.966760 4.132586 13 O 6.349951 5.692302 4.441153 3.925558 4.918418 14 C 4.228791 3.769882 2.471579 1.372206 2.460115 15 H 4.934772 4.233426 2.797705 2.163504 3.443629 16 H 4.874757 4.644124 3.463286 2.149467 2.705508 17 C 3.693496 2.456756 1.371013 2.461879 3.760445 18 H 4.615681 3.457091 2.171917 2.781293 4.221220 19 H 4.052401 2.709947 2.152380 3.450954 4.630924 6 7 8 9 10 6 C 0.000000 7 H 2.180688 0.000000 8 H 3.432685 2.495366 0.000000 9 H 2.134678 4.306827 5.002155 0.000000 10 H 1.090173 2.463572 4.304856 2.491470 0.000000 11 S 4.805571 5.994883 4.963007 4.209255 5.701486 12 O 4.776140 5.460618 3.942159 4.779388 5.778140 13 O 6.005840 7.360975 6.295401 5.017805 6.857818 14 C 3.695803 5.314718 4.640900 2.664284 4.593042 15 H 4.603714 6.016214 4.940564 3.699507 5.555531 16 H 4.051797 5.934631 5.589626 2.452984 4.770505 17 C 4.214429 4.591165 2.660539 4.632868 5.303257 18 H 4.926138 5.570433 3.718558 4.924440 6.009435 19 H 4.859882 4.774448 2.462776 5.575174 5.922768 11 12 13 14 15 11 S 0.000000 12 O 1.454546 0.000000 13 O 1.428154 2.597774 0.000000 14 C 2.343050 2.897337 2.939482 0.000000 15 H 2.517940 2.879220 2.803237 1.085139 0.000000 16 H 2.805427 3.727285 3.059265 1.082598 1.792681 17 C 3.095615 2.069442 4.135103 2.881353 2.707453 18 H 2.980827 2.206361 3.679454 2.682895 2.114672 19 H 3.788979 2.480765 4.835579 3.948305 3.735880 16 17 18 19 16 H 0.000000 17 C 3.961443 0.000000 18 H 3.712058 1.083957 0.000000 19 H 5.023012 1.083852 1.811274 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011543 0.275837 -0.588152 2 6 0 -2.128785 1.199173 -0.138443 3 6 0 -0.883219 0.813547 0.515094 4 6 0 -0.584397 -0.608570 0.643745 5 6 0 -1.567519 -1.554763 0.121638 6 6 0 -2.721432 -1.135962 -0.450501 7 1 0 -3.949175 0.559887 -1.060538 8 1 0 -2.324730 2.267229 -0.240164 9 1 0 -1.340198 -2.614500 0.229917 10 1 0 -3.462302 -1.843428 -0.823435 11 16 0 1.983527 -0.169720 -0.602988 12 8 0 1.452292 1.183565 -0.557012 13 8 0 3.257214 -0.642757 -0.163013 14 6 0 0.633214 -1.049081 1.097970 15 1 0 1.248661 -0.478076 1.785506 16 1 0 0.889804 -2.100722 1.113235 17 6 0 0.048985 1.761491 0.849871 18 1 0 0.872327 1.587474 1.533090 19 1 0 -0.058676 2.801150 0.563072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178282 0.6911335 0.5921278 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 337.4172434420 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002974 -0.001609 0.000660 Ang= -0.39 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) = -0.373374910401E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 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 -0.000054748 -0.000226469 -0.000022158 2 6 0.000183276 0.000043259 0.000149195 3 6 -0.000478423 -0.000587800 -0.000191379 4 6 -0.000656996 0.000320018 -0.000316090 5 6 0.000184791 0.000058972 0.000164110 6 6 -0.000146985 0.000169859 -0.000070659 7 1 0.000001051 0.000000042 -0.000004182 8 1 0.000000350 -0.000000920 -0.000002260 9 1 0.000002496 -0.000000679 -0.000005594 10 1 0.000003481 0.000001431 -0.000004890 11 16 -0.000102293 -0.000598647 0.000022918 12 8 -0.000465922 0.000688154 0.000395461 13 8 0.000055327 -0.000040305 0.000071157 14 6 0.000810934 -0.000006833 -0.000133155 15 1 -0.000050102 -0.000010484 0.000132546 16 1 -0.000013329 -0.000048530 0.000045416 17 6 0.000801112 0.000208732 -0.000334620 18 1 -0.000043968 -0.000009144 0.000088515 19 1 -0.000030053 0.000039343 0.000015670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810934 RMS 0.000271893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772548 RMS 0.000210626 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03786 0.00523 0.00669 0.00845 0.01066 Eigenvalues --- 0.01438 0.01755 0.01910 0.02244 0.02275 Eigenvalues --- 0.02359 0.02663 0.02812 0.03046 0.03187 Eigenvalues --- 0.03395 0.05981 0.07381 0.08012 0.08760 Eigenvalues --- 0.09428 0.10348 0.10716 0.10941 0.11150 Eigenvalues --- 0.11206 0.13422 0.14763 0.14918 0.16345 Eigenvalues --- 0.18237 0.21485 0.25436 0.26232 0.26414 Eigenvalues --- 0.26596 0.27253 0.27441 0.27679 0.28034 Eigenvalues --- 0.31748 0.39943 0.40630 0.43752 0.44798 Eigenvalues --- 0.49318 0.61444 0.64496 0.68339 0.71103 Eigenvalues --- 0.86316 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 0.69386 -0.32474 0.29517 -0.26337 0.24526 R16 A19 R13 D37 R9 1 0.15816 0.14307 -0.14161 0.11866 -0.10792 RFO step: Lambda0=2.585652960D-05 Lambda=-1.21633748D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555580 RMS(Int)= 0.00002597 Iteration 2 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00014 0.00000 -0.00023 -0.00023 2.55897 R2 2.73605 -0.00011 0.00000 0.00034 0.00034 2.73639 R3 2.05536 0.00000 0.00000 0.00004 0.00004 2.05540 R4 2.75619 -0.00016 0.00000 0.00045 0.00045 2.75663 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75684 -0.00035 0.00000 0.00119 0.00119 2.75803 R7 2.59084 0.00041 0.00000 -0.00108 -0.00108 2.58976 R8 2.76082 -0.00015 0.00000 0.00036 0.00036 2.76118 R9 2.59309 0.00070 0.00000 -0.00089 -0.00089 2.59220 R10 2.55934 0.00015 0.00000 -0.00022 -0.00022 2.55912 R11 2.05836 0.00000 0.00000 0.00003 0.00003 2.05840 R12 2.06013 0.00000 0.00000 -0.00003 -0.00003 2.06010 R13 2.74869 0.00057 0.00000 -0.00140 -0.00140 2.74729 R14 2.69882 0.00008 0.00000 -0.00064 -0.00064 2.69818 R15 3.91068 -0.00066 0.00000 0.01749 0.01749 3.92817 R16 4.16942 -0.00001 0.00000 0.00206 0.00205 4.17147 R17 2.05062 0.00005 0.00000 -0.00016 -0.00016 2.05045 R18 2.04581 0.00004 0.00000 -0.00003 -0.00003 2.04579 R19 2.04838 -0.00003 0.00000 -0.00010 -0.00010 2.04829 R20 2.04818 0.00004 0.00000 -0.00015 -0.00015 2.04803 A1 2.09744 -0.00003 0.00000 0.00017 0.00017 2.09761 A2 2.12715 0.00002 0.00000 0.00003 0.00003 2.12718 A3 2.05859 0.00001 0.00000 -0.00020 -0.00020 2.05840 A4 2.12374 -0.00008 0.00000 0.00016 0.00016 2.12390 A5 2.11718 0.00004 0.00000 0.00007 0.00007 2.11725 A6 2.04221 0.00004 0.00000 -0.00023 -0.00023 2.04198 A7 2.06256 0.00013 0.00000 -0.00036 -0.00036 2.06220 A8 2.10281 0.00040 0.00000 0.00021 0.00021 2.10302 A9 2.10970 -0.00054 0.00000 0.00050 0.00050 2.11020 A10 2.05103 0.00004 0.00000 -0.00009 -0.00009 2.05094 A11 2.12220 -0.00021 0.00000 0.00040 0.00039 2.12260 A12 2.10308 0.00017 0.00000 -0.00007 -0.00007 2.10300 A13 2.12238 -0.00004 0.00000 0.00013 0.00013 2.12251 A14 2.04221 0.00002 0.00000 -0.00017 -0.00017 2.04204 A15 2.11842 0.00002 0.00000 0.00005 0.00005 2.11847 A16 2.10878 -0.00002 0.00000 0.00000 0.00000 2.10879 A17 2.05341 0.00001 0.00000 -0.00012 -0.00012 2.05329 A18 2.12099 0.00001 0.00000 0.00012 0.00012 2.12111 A19 2.24484 0.00001 0.00000 0.00242 0.00242 2.24725 A20 2.12819 -0.00051 0.00000 0.00007 0.00006 2.12825 A21 1.87158 -0.00033 0.00000 0.00552 0.00553 1.87711 A22 2.14608 -0.00005 0.00000 0.00067 0.00066 2.14674 A23 2.12565 -0.00001 0.00000 0.00086 0.00086 2.12651 A24 1.94744 0.00001 0.00000 0.00064 0.00063 1.94807 A25 1.67295 -0.00077 0.00000 0.00030 0.00030 1.67325 A26 2.16442 -0.00007 0.00000 -0.00007 -0.00007 2.16435 A27 2.13066 0.00018 0.00000 0.00065 0.00065 2.13132 A28 1.72677 0.00047 0.00000 0.00246 0.00246 1.72923 A29 1.97820 -0.00011 0.00000 0.00001 0.00001 1.97821 D1 -0.02086 -0.00003 0.00000 0.00048 0.00048 -0.02038 D2 3.13256 -0.00001 0.00000 0.00030 0.00030 3.13285 D3 3.12286 -0.00001 0.00000 0.00034 0.00034 3.12320 D4 -0.00691 0.00000 0.00000 0.00016 0.00016 -0.00675 D5 -0.00468 -0.00002 0.00000 -0.00018 -0.00018 -0.00486 D6 3.13781 0.00001 0.00000 -0.00026 -0.00026 3.13754 D7 3.13487 -0.00003 0.00000 -0.00005 -0.00005 3.13482 D8 -0.00583 0.00000 0.00000 -0.00013 -0.00013 -0.00596 D9 0.02972 0.00006 0.00000 -0.00021 -0.00021 0.02952 D10 3.03601 -0.00004 0.00000 0.00274 0.00274 3.03875 D11 -3.12321 0.00005 0.00000 -0.00003 -0.00003 -3.12324 D12 -0.11693 -0.00006 0.00000 0.00292 0.00292 -0.11400 D13 -0.01376 -0.00006 0.00000 -0.00035 -0.00035 -0.01412 D14 3.00268 -0.00009 0.00000 0.00178 0.00178 3.00446 D15 -3.01949 -0.00003 0.00000 -0.00329 -0.00329 -3.02278 D16 -0.00305 -0.00006 0.00000 -0.00116 -0.00116 -0.00420 D17 -1.92405 -0.00023 0.00000 -0.00268 -0.00268 -1.92674 D18 2.87863 -0.00007 0.00000 0.00547 0.00547 2.88410 D19 -0.10208 -0.00012 0.00000 0.00067 0.00067 -0.10141 D20 1.07854 -0.00028 0.00000 0.00028 0.00028 1.07882 D21 -0.40196 -0.00012 0.00000 0.00843 0.00843 -0.39353 D22 2.90052 -0.00018 0.00000 0.00363 0.00363 2.90415 D23 -0.01063 0.00002 0.00000 0.00067 0.00067 -0.00997 D24 -3.13241 -0.00001 0.00000 0.00038 0.00038 -3.13203 D25 -3.02851 0.00008 0.00000 -0.00148 -0.00148 -3.02999 D26 0.13290 0.00006 0.00000 -0.00177 -0.00177 0.13113 D27 0.50366 0.00014 0.00000 -0.00846 -0.00846 0.49520 D28 -3.04663 -0.00002 0.00000 -0.00168 -0.00168 -3.04831 D29 -2.76677 0.00009 0.00000 -0.00626 -0.00626 -2.77303 D30 -0.03388 -0.00007 0.00000 0.00052 0.00053 -0.03335 D31 0.02049 0.00002 0.00000 -0.00041 -0.00041 0.02008 D32 -3.12203 -0.00001 0.00000 -0.00033 -0.00033 -3.12236 D33 3.14140 0.00004 0.00000 -0.00011 -0.00011 3.14129 D34 -0.00112 0.00001 0.00000 -0.00003 -0.00003 -0.00115 D35 -1.81089 0.00004 0.00000 -0.01048 -0.01046 -1.82135 D36 -1.32485 0.00007 0.00000 -0.00744 -0.00746 -1.33230 D37 -0.99932 0.00030 0.00000 0.01291 0.01291 -0.98640 D38 3.12286 0.00021 0.00000 0.01159 0.01159 3.13445 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.026727 0.001800 NO RMS Displacement 0.005553 0.001200 NO Predicted change in Energy= 6.855464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007760 0.261474 -0.608483 2 6 0 -2.132874 1.192356 -0.159315 3 6 0 -0.891065 0.817897 0.508244 4 6 0 -0.587583 -0.602443 0.651881 5 6 0 -1.562900 -1.557131 0.130060 6 6 0 -2.713316 -1.148057 -0.455718 7 1 0 -3.942391 0.537380 -1.091566 8 1 0 -2.332310 2.258663 -0.272049 9 1 0 -1.332394 -2.614957 0.249867 10 1 0 -3.448249 -1.861642 -0.828701 11 16 0 1.987453 -0.166459 -0.586236 12 8 0 1.460820 1.188038 -0.546960 13 8 0 3.256090 -0.645562 -0.139382 14 6 0 0.626547 -1.034400 1.121943 15 1 0 1.236741 -0.452624 1.804980 16 1 0 0.887146 -2.084768 1.150247 17 6 0 0.032443 1.772621 0.845513 18 1 0 0.853127 1.605891 1.533649 19 1 0 -0.077891 2.810056 0.552058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354149 0.000000 3 C 2.457049 1.458748 0.000000 4 C 2.862189 2.503451 1.459485 0.000000 5 C 2.437292 2.822816 2.497027 1.461153 0.000000 6 C 1.448037 2.429465 2.848648 2.458295 1.354229 7 H 1.087671 2.138326 3.456686 3.948866 3.397253 8 H 2.134991 1.090639 2.182167 3.476154 3.913307 9 H 3.437654 3.912011 3.470737 2.183248 1.089257 10 H 2.179483 3.391931 3.937835 3.458485 2.136936 11 S 5.013559 4.359556 3.233064 2.890299 3.879697 12 O 4.564046 3.614544 2.604193 2.973046 4.139709 13 O 6.346542 5.693793 4.445225 3.924511 4.911845 14 C 4.228694 3.770208 2.471998 1.371735 2.459828 15 H 4.934625 4.233050 2.797016 2.163386 3.444311 16 H 4.875272 4.644891 3.464053 2.149531 2.705902 17 C 3.693306 2.456621 1.370444 2.462287 3.760883 18 H 4.615478 3.457361 2.171312 2.780269 4.220421 19 H 4.052933 2.710344 2.152178 3.451797 4.632026 6 7 8 9 10 6 C 0.000000 7 H 2.180740 0.000000 8 H 3.432876 2.495352 0.000000 9 H 2.134617 4.306826 5.002439 0.000000 10 H 1.090159 2.463450 4.304892 2.491512 0.000000 11 S 4.803936 5.992812 4.963898 4.208989 5.699061 12 O 4.784253 5.469428 3.950905 4.785368 5.786095 13 O 5.998865 7.356912 6.299393 5.008415 6.848517 14 C 3.695486 5.314632 4.641369 2.663856 4.592745 15 H 4.604056 6.016103 4.939964 3.700610 5.556144 16 H 4.052145 5.935134 5.590457 2.453191 4.770920 17 C 4.214589 4.591014 2.660308 4.633402 5.303403 18 H 4.925579 5.570500 3.719364 4.923429 6.008854 19 H 4.860837 4.775031 2.462843 5.576367 5.923730 11 12 13 14 15 11 S 0.000000 12 O 1.453804 0.000000 13 O 1.427817 2.598308 0.000000 14 C 2.350162 2.901806 2.942216 0.000000 15 H 2.522572 2.876388 2.809900 1.085052 0.000000 16 H 2.811753 3.731068 3.057180 1.082583 1.792982 17 C 3.103546 2.078697 4.148437 2.882488 2.706035 18 H 2.986943 2.207447 3.693549 2.681785 2.111460 19 H 3.797499 2.491268 4.851270 3.949790 3.734053 16 17 18 19 16 H 0.000000 17 C 3.962679 0.000000 18 H 3.710675 1.083906 0.000000 19 H 5.024781 1.083772 1.811168 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010341 0.270923 -0.593624 2 6 0 -2.130653 1.197090 -0.144089 3 6 0 -0.885695 0.815792 0.513663 4 6 0 -0.584578 -0.606072 0.646812 5 6 0 -1.565186 -1.555378 0.125088 6 6 0 -2.718181 -1.140168 -0.451228 7 1 0 -3.947238 0.551859 -1.069364 8 1 0 -2.328344 2.264508 -0.249121 9 1 0 -1.336364 -2.614427 0.237055 10 1 0 -3.456967 -1.849821 -0.824103 11 16 0 1.983931 -0.168290 -0.604160 12 8 0 1.460621 1.187115 -0.553456 13 8 0 3.254149 -0.652943 -0.167904 14 6 0 0.631380 -1.043600 1.106891 15 1 0 1.246998 -0.467368 1.789760 16 1 0 0.889760 -2.094700 1.127223 17 6 0 0.041993 1.766375 0.851155 18 1 0 0.866429 1.593616 1.533292 19 1 0 -0.067753 2.805826 0.564695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0101657 0.6908688 0.5919511 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 337.3025429595 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000992 0.000320 -0.000209 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372787246073E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 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 0.000005231 0.000023973 0.000002161 2 6 -0.000021458 -0.000002952 -0.000017547 3 6 0.000065195 0.000068679 0.000010608 4 6 0.000045609 -0.000034283 0.000026903 5 6 -0.000017394 -0.000006016 -0.000016880 6 6 0.000013566 -0.000017038 0.000006950 7 1 -0.000000292 -0.000000202 0.000000048 8 1 0.000000276 0.000000684 0.000000083 9 1 0.000000367 -0.000000179 0.000000092 10 1 -0.000000846 -0.000000301 0.000000006 11 16 0.000017602 0.000063383 0.000023580 12 8 0.000052595 -0.000075034 -0.000066896 13 8 0.000014328 0.000003709 -0.000021958 14 6 -0.000094908 -0.000009607 0.000025366 15 1 0.000015613 0.000004559 -0.000022410 16 1 0.000002894 0.000000362 0.000000594 17 6 -0.000117984 -0.000011906 0.000070204 18 1 0.000016068 -0.000001759 -0.000017650 19 1 0.000003538 -0.000006072 -0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117984 RMS 0.000033558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130456 RMS 0.000033504 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04342 0.00557 0.00738 0.00846 0.01066 Eigenvalues --- 0.01438 0.01754 0.01908 0.02244 0.02275 Eigenvalues --- 0.02362 0.02660 0.02812 0.03049 0.03225 Eigenvalues --- 0.03392 0.06010 0.07381 0.08025 0.08760 Eigenvalues --- 0.09429 0.10349 0.10716 0.10941 0.11150 Eigenvalues --- 0.11206 0.13439 0.14763 0.14918 0.16347 Eigenvalues --- 0.18250 0.21485 0.25438 0.26232 0.26415 Eigenvalues --- 0.26596 0.27254 0.27442 0.27683 0.28034 Eigenvalues --- 0.31843 0.39943 0.40631 0.43769 0.44798 Eigenvalues --- 0.49318 0.61449 0.64496 0.68339 0.71104 Eigenvalues --- 0.86303 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 0.69325 -0.32168 0.29406 -0.26092 0.24212 R16 R13 A19 D37 R9 1 0.15073 -0.14523 0.14400 0.12090 -0.11087 RFO step: Lambda0=4.664927508D-07 Lambda=-2.91994289D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076120 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55897 -0.00001 0.00000 0.00004 0.00004 2.55901 R2 2.73639 0.00001 0.00000 -0.00006 -0.00006 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75663 0.00002 0.00000 -0.00007 -0.00007 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75803 0.00005 0.00000 -0.00018 -0.00018 2.75785 R7 2.58976 -0.00003 0.00000 0.00017 0.00017 2.58993 R8 2.76118 0.00002 0.00000 -0.00008 -0.00008 2.76110 R9 2.59220 -0.00006 0.00000 0.00020 0.00020 2.59240 R10 2.55912 -0.00002 0.00000 0.00005 0.00005 2.55917 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74729 -0.00005 0.00000 0.00024 0.00024 2.74753 R14 2.69818 0.00000 0.00000 0.00009 0.00009 2.69828 R15 3.92817 0.00011 0.00000 -0.00216 -0.00216 3.92600 R16 4.17147 -0.00001 0.00000 -0.00036 -0.00036 4.17111 R17 2.05045 0.00000 0.00000 0.00004 0.00004 2.05049 R18 2.04579 0.00000 0.00000 0.00002 0.00002 2.04580 R19 2.04829 0.00002 0.00000 0.00002 0.00002 2.04830 R20 2.04803 -0.00001 0.00000 0.00002 0.00002 2.04805 A1 2.09761 0.00000 0.00000 -0.00002 -0.00002 2.09759 A2 2.12718 0.00000 0.00000 -0.00001 -0.00001 2.12717 A3 2.05840 0.00000 0.00000 0.00003 0.00003 2.05843 A4 2.12390 0.00002 0.00000 -0.00003 -0.00003 2.12387 A5 2.11725 -0.00001 0.00000 -0.00001 -0.00001 2.11725 A6 2.04198 -0.00001 0.00000 0.00004 0.00004 2.04202 A7 2.06220 -0.00003 0.00000 0.00005 0.00005 2.06225 A8 2.10302 -0.00008 0.00000 -0.00003 -0.00003 2.10299 A9 2.11020 0.00011 0.00000 -0.00004 -0.00004 2.11016 A10 2.05094 0.00000 0.00000 0.00003 0.00003 2.05097 A11 2.12260 0.00003 0.00000 -0.00007 -0.00007 2.12252 A12 2.10300 -0.00003 0.00000 0.00002 0.00002 2.10302 A13 2.12251 0.00001 0.00000 -0.00003 -0.00003 2.12249 A14 2.04204 0.00000 0.00000 0.00004 0.00004 2.04207 A15 2.11847 0.00000 0.00000 -0.00001 -0.00001 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05329 0.00000 0.00000 0.00002 0.00002 2.05331 A18 2.12111 0.00000 0.00000 -0.00002 -0.00002 2.12109 A19 2.24725 0.00000 0.00000 -0.00028 -0.00028 2.24697 A20 2.12825 0.00009 0.00000 -0.00002 -0.00002 2.12823 A21 1.87711 0.00005 0.00000 -0.00089 -0.00089 1.87623 A22 2.14674 0.00001 0.00000 -0.00009 -0.00010 2.14664 A23 2.12651 0.00000 0.00000 -0.00013 -0.00013 2.12638 A24 1.94807 0.00000 0.00000 -0.00009 -0.00009 1.94798 A25 1.67325 0.00013 0.00000 -0.00021 -0.00021 1.67305 A26 2.16435 0.00002 0.00000 0.00003 0.00003 2.16438 A27 2.13132 -0.00004 0.00000 -0.00010 -0.00010 2.13121 A28 1.72923 -0.00007 0.00000 -0.00020 -0.00020 1.72904 A29 1.97821 0.00002 0.00000 0.00002 0.00002 1.97823 D1 -0.02038 0.00000 0.00000 -0.00005 -0.00005 -0.02043 D2 3.13285 0.00000 0.00000 -0.00005 -0.00005 3.13280 D3 3.12320 0.00000 0.00000 -0.00002 -0.00002 3.12318 D4 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00485 D6 3.13754 0.00000 0.00000 0.00004 0.00004 3.13759 D7 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13480 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02952 -0.00001 0.00000 0.00003 0.00003 0.02954 D10 3.03875 0.00001 0.00000 -0.00021 -0.00021 3.03854 D11 -3.12324 -0.00001 0.00000 0.00003 0.00003 -3.12321 D12 -0.11400 0.00001 0.00000 -0.00021 -0.00021 -0.11421 D13 -0.01412 0.00001 0.00000 0.00004 0.00004 -0.01408 D14 3.00446 0.00001 0.00000 -0.00020 -0.00020 3.00426 D15 -3.02278 0.00000 0.00000 0.00027 0.00027 -3.02251 D16 -0.00420 0.00000 0.00000 0.00004 0.00004 -0.00416 D17 -1.92674 0.00003 0.00000 0.00030 0.00030 -1.92643 D18 2.88410 0.00001 0.00000 -0.00052 -0.00052 2.88358 D19 -0.10141 0.00002 0.00000 -0.00010 -0.00010 -0.10151 D20 1.07882 0.00004 0.00000 0.00007 0.00007 1.07889 D21 -0.39353 0.00002 0.00000 -0.00076 -0.00076 -0.39428 D22 2.90415 0.00003 0.00000 -0.00034 -0.00034 2.90382 D23 -0.00997 0.00000 0.00000 -0.00007 -0.00007 -0.01004 D24 -3.13203 0.00000 0.00000 -0.00007 -0.00007 -3.13210 D25 -3.02999 -0.00001 0.00000 0.00016 0.00016 -3.02983 D26 0.13113 -0.00001 0.00000 0.00016 0.00016 0.13129 D27 0.49520 -0.00003 0.00000 0.00103 0.00103 0.49623 D28 -3.04831 0.00000 0.00000 0.00001 0.00001 -3.04830 D29 -2.77303 -0.00002 0.00000 0.00079 0.00079 -2.77224 D30 -0.03335 0.00000 0.00000 -0.00023 -0.00023 -0.03358 D31 0.02008 0.00000 0.00000 0.00005 0.00005 0.02013 D32 -3.12236 0.00000 0.00000 0.00002 0.00002 -3.12234 D33 3.14129 -0.00001 0.00000 0.00005 0.00005 3.14134 D34 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00113 D35 -1.82135 -0.00002 0.00000 0.00081 0.00081 -1.82054 D36 -1.33230 -0.00003 0.00000 0.00032 0.00032 -1.33199 D37 -0.98640 -0.00008 0.00000 -0.00208 -0.00208 -0.98849 D38 3.13445 -0.00005 0.00000 -0.00188 -0.00188 3.13258 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004077 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy= 8.725173D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007894 0.261579 -0.608287 2 6 0 -2.132798 1.192360 -0.159248 3 6 0 -0.890990 0.817703 0.508126 4 6 0 -0.587674 -0.602577 0.651719 5 6 0 -1.563091 -1.557159 0.130015 6 6 0 -2.713580 -1.147952 -0.455589 7 1 0 -3.942557 0.537620 -1.091228 8 1 0 -2.332106 2.258691 -0.271978 9 1 0 -1.332666 -2.615010 0.249729 10 1 0 -3.448623 -1.861475 -0.828481 11 16 0 1.987644 -0.166554 -0.585181 12 8 0 1.459540 1.187547 -0.547376 13 8 0 3.257095 -0.643405 -0.138071 14 6 0 0.626673 -1.034612 1.121455 15 1 0 1.236638 -0.453150 1.804993 16 1 0 0.887091 -2.085037 1.149689 17 6 0 0.032868 1.772339 0.845049 18 1 0 0.853393 1.605717 1.533417 19 1 0 -0.077329 2.809708 0.551279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458713 0.000000 4 C 2.862140 2.503373 1.459389 0.000000 5 C 2.437284 2.822781 2.496930 1.461109 0.000000 6 C 1.448003 2.429441 2.848575 2.458260 1.354255 7 H 1.087670 2.138340 3.456652 3.948817 3.397262 8 H 2.135006 1.090639 2.182160 3.476077 3.913271 9 H 3.437636 3.911974 3.470643 2.183230 1.089255 10 H 2.179469 3.391928 3.937766 3.458446 2.136949 11 S 5.013904 4.359599 3.232741 2.890035 3.879820 12 O 4.562794 3.613247 2.603047 2.972113 4.138667 13 O 6.347456 5.693982 4.445112 3.925263 4.913351 14 C 4.228735 3.770184 2.471952 1.371840 2.459894 15 H 4.934654 4.233090 2.797094 2.163442 3.444252 16 H 4.875243 4.644822 3.463968 2.149556 2.705879 17 C 3.693347 2.456644 1.370533 2.462250 3.760840 18 H 4.615532 3.457357 2.171418 2.780401 4.220511 19 H 4.052872 2.710280 2.152206 3.451700 4.631898 6 7 8 9 10 6 C 0.000000 7 H 2.180728 0.000000 8 H 3.432849 2.495358 0.000000 9 H 2.134633 4.306828 5.002401 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 S 4.804315 5.993265 4.963884 4.209093 5.699557 12 O 4.783085 5.468165 3.949654 4.784477 5.784947 13 O 6.000362 7.357875 6.299147 5.010341 6.850330 14 C 3.695566 5.314673 4.641323 2.663939 4.592820 15 H 4.604042 6.016127 4.940023 3.700514 5.556099 16 H 4.052145 5.935110 5.590379 2.453186 4.770907 17 C 4.214586 4.591046 2.660336 4.633349 5.303403 18 H 4.925660 5.570523 3.719304 4.923540 6.008937 19 H 4.860728 4.774956 2.462801 5.576233 5.923624 11 12 13 14 15 11 S 0.000000 12 O 1.453930 0.000000 13 O 1.427866 2.598292 0.000000 14 C 2.349122 2.901147 2.942545 0.000000 15 H 2.521721 2.876667 2.809616 1.085071 0.000000 16 H 2.810973 3.730621 3.058357 1.082592 1.792947 17 C 3.102582 2.077552 4.147046 2.882357 2.706171 18 H 2.985955 2.207256 3.691911 2.681875 2.111769 19 H 3.796550 2.490063 4.849493 3.949623 3.734241 16 17 18 19 16 H 0.000000 17 C 3.962556 0.000000 18 H 3.710802 1.083916 0.000000 19 H 5.024613 1.083780 1.811197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010560 0.271580 -0.592966 2 6 0 -2.130441 1.197374 -0.143436 3 6 0 -0.885417 0.815487 0.513771 4 6 0 -0.584649 -0.606403 0.646368 5 6 0 -1.565597 -1.555293 0.124648 6 6 0 -2.718711 -1.139598 -0.451140 7 1 0 -3.947538 0.552938 -1.068293 8 1 0 -2.327866 2.264878 -0.248087 9 1 0 -1.336990 -2.614436 0.236143 10 1 0 -3.457782 -1.848962 -0.824007 11 16 0 1.983975 -0.168571 -0.603742 12 8 0 1.459392 1.186511 -0.553970 13 8 0 3.255025 -0.651302 -0.167617 14 6 0 0.631547 -1.044333 1.105748 15 1 0 1.247154 -0.468725 1.789182 16 1 0 0.889594 -2.095534 1.125627 17 6 0 0.042824 1.765740 0.851039 18 1 0 0.867207 1.592750 1.533197 19 1 0 -0.066689 2.805234 0.564614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113001 0.6908392 0.5919305 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 337.3141447223 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 -0.000036 0.000022 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) = -0.372778063917E-02 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9999 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 0.000000051 -0.000000124 -0.000000102 2 6 0.000000050 0.000000331 -0.000000048 3 6 0.000000129 0.000000182 0.000000437 4 6 -0.000001444 0.000000179 -0.000000781 5 6 0.000000286 -0.000000024 -0.000000022 6 6 -0.000000202 0.000000053 -0.000000118 7 1 -0.000000019 -0.000000003 0.000000001 8 1 -0.000000032 -0.000000007 0.000000073 9 1 -0.000000021 -0.000000010 -0.000000005 10 1 0.000000011 0.000000018 0.000000013 11 16 0.000000820 0.000000662 -0.000004935 12 8 -0.000000583 -0.000000199 0.000001691 13 8 -0.000002874 -0.000000601 0.000002605 14 6 0.000003864 -0.000000213 0.000001017 15 1 -0.000000339 0.000000125 0.000000853 16 1 0.000000110 -0.000000088 -0.000000136 17 6 0.000000065 -0.000000275 -0.000000090 18 1 -0.000000287 0.000000285 -0.000000240 19 1 0.000000413 -0.000000289 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004935 RMS 0.000001067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006178 RMS 0.000001664 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04318 0.00557 0.00731 0.00846 0.01065 Eigenvalues --- 0.01432 0.01748 0.01921 0.02254 0.02278 Eigenvalues --- 0.02370 0.02653 0.02813 0.03050 0.03245 Eigenvalues --- 0.03398 0.06043 0.07391 0.08029 0.08762 Eigenvalues --- 0.09429 0.10351 0.10716 0.10941 0.11150 Eigenvalues --- 0.11206 0.13464 0.14763 0.14918 0.16350 Eigenvalues --- 0.18285 0.21486 0.25438 0.26232 0.26417 Eigenvalues --- 0.26597 0.27255 0.27442 0.27689 0.28034 Eigenvalues --- 0.31959 0.39943 0.40633 0.43792 0.44797 Eigenvalues --- 0.49318 0.61473 0.64496 0.68343 0.71108 Eigenvalues --- 0.86320 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 0.69719 -0.31714 0.29136 -0.25545 0.23729 R16 R13 A19 D37 R9 1 0.15260 -0.14369 0.14110 0.12758 -0.11034 RFO step: Lambda0=4.612834073D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R15 3.92600 0.00000 0.00000 0.00003 0.00003 3.92603 R16 4.17111 0.00000 0.00000 0.00001 0.00001 4.17112 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R20 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A20 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A21 1.87623 0.00000 0.00000 0.00002 0.00002 1.87625 A22 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A23 2.12638 0.00000 0.00000 0.00001 0.00001 2.12638 A24 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A25 1.67305 -0.00001 0.00000 0.00000 0.00000 1.67304 A26 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A27 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A28 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A29 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 D1 -0.02043 0.00000 0.00000 0.00001 0.00001 -0.02043 D2 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D7 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00594 D9 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D12 -0.11421 0.00000 0.00000 -0.00002 -0.00002 -0.11423 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 3.00426 0.00000 0.00000 0.00001 0.00001 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00416 0.00000 0.00000 0.00002 0.00002 -0.00415 D17 -1.92643 0.00000 0.00000 0.00001 0.00001 -1.92643 D18 2.88358 0.00000 0.00000 0.00002 0.00002 2.88360 D19 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D20 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D21 -0.39428 0.00000 0.00000 0.00001 0.00001 -0.39427 D22 2.90382 0.00000 0.00000 -0.00001 -0.00001 2.90381 D23 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01005 D24 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13211 D25 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D26 0.13129 0.00000 0.00000 0.00000 0.00000 0.13129 D27 0.49623 0.00000 0.00000 -0.00002 -0.00002 0.49621 D28 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D29 -2.77224 0.00000 0.00000 -0.00002 -0.00002 -2.77226 D30 -0.03358 0.00000 0.00000 0.00000 0.00000 -0.03359 D31 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -1.82054 0.00000 0.00000 0.00016 0.00016 -1.82038 D36 -1.33199 0.00000 0.00000 0.00017 0.00017 -1.33182 D37 -0.98849 0.00001 0.00000 0.00004 0.00004 -0.98845 D38 3.13258 0.00000 0.00000 0.00003 0.00003 3.13261 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-8.065486D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4279 -DE/DX = 0.0 ! ! R15 R(12,17) 2.0776 -DE/DX = 0.0 ! ! R16 R(12,18) 2.2073 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0839 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6886 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6117 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.7421 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.9387 -DE/DX = 0.0 ! ! A21 A(11,12,18) 107.4999 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.9936 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.8325 -DE/DX = 0.0 ! ! A24 A(15,14,16) 111.6108 -DE/DX = 0.0 ! ! A25 A(3,17,12) 95.8585 -DE/DX = 0.0 ! ! A26 A(3,17,18) 124.0096 -DE/DX = 0.0 ! ! A27 A(3,17,19) 122.1096 -DE/DX = 0.0 ! ! A28 A(12,17,19) 99.0664 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4961 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2776 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7706 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.611 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3408 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6926 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.0953 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9467 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.5439 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1316 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -173.1768 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2386 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -110.3766 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.2168 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -5.816 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 61.8158 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -22.5908 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.3764 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5754 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4563 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5965 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5225 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 28.432 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -174.6546 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -158.8376 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -1.9243 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8967 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9855 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0646 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) -104.3094 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) -76.3174 -DE/DX = 0.0 ! ! D37 D(11,12,17,3) -56.636 -DE/DX = 0.0 ! ! D38 D(11,12,17,19) 179.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007894 0.261579 -0.608287 2 6 0 -2.132798 1.192360 -0.159248 3 6 0 -0.890990 0.817703 0.508126 4 6 0 -0.587674 -0.602577 0.651719 5 6 0 -1.563091 -1.557159 0.130015 6 6 0 -2.713580 -1.147952 -0.455589 7 1 0 -3.942557 0.537620 -1.091228 8 1 0 -2.332106 2.258691 -0.271978 9 1 0 -1.332666 -2.615010 0.249729 10 1 0 -3.448623 -1.861475 -0.828481 11 16 0 1.987644 -0.166554 -0.585181 12 8 0 1.459540 1.187547 -0.547376 13 8 0 3.257095 -0.643405 -0.138071 14 6 0 0.626673 -1.034612 1.121455 15 1 0 1.236638 -0.453150 1.804993 16 1 0 0.887091 -2.085037 1.149689 17 6 0 0.032868 1.772339 0.845049 18 1 0 0.853393 1.605717 1.533417 19 1 0 -0.077329 2.809708 0.551279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458713 0.000000 4 C 2.862140 2.503373 1.459389 0.000000 5 C 2.437284 2.822781 2.496930 1.461109 0.000000 6 C 1.448003 2.429441 2.848575 2.458260 1.354255 7 H 1.087670 2.138340 3.456652 3.948817 3.397262 8 H 2.135006 1.090639 2.182160 3.476077 3.913271 9 H 3.437636 3.911974 3.470643 2.183230 1.089255 10 H 2.179469 3.391928 3.937766 3.458446 2.136949 11 S 5.013904 4.359599 3.232741 2.890035 3.879820 12 O 4.562794 3.613247 2.603047 2.972113 4.138667 13 O 6.347456 5.693982 4.445112 3.925263 4.913351 14 C 4.228735 3.770184 2.471952 1.371840 2.459894 15 H 4.934654 4.233090 2.797094 2.163442 3.444252 16 H 4.875243 4.644822 3.463968 2.149556 2.705879 17 C 3.693347 2.456644 1.370533 2.462250 3.760840 18 H 4.615532 3.457357 2.171418 2.780401 4.220511 19 H 4.052872 2.710280 2.152206 3.451700 4.631898 6 7 8 9 10 6 C 0.000000 7 H 2.180728 0.000000 8 H 3.432849 2.495358 0.000000 9 H 2.134633 4.306828 5.002401 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 S 4.804315 5.993265 4.963884 4.209093 5.699557 12 O 4.783085 5.468165 3.949654 4.784477 5.784947 13 O 6.000362 7.357875 6.299147 5.010341 6.850330 14 C 3.695566 5.314673 4.641323 2.663939 4.592820 15 H 4.604042 6.016127 4.940023 3.700514 5.556099 16 H 4.052145 5.935110 5.590379 2.453186 4.770907 17 C 4.214586 4.591046 2.660336 4.633349 5.303403 18 H 4.925660 5.570523 3.719304 4.923540 6.008937 19 H 4.860728 4.774956 2.462801 5.576233 5.923624 11 12 13 14 15 11 S 0.000000 12 O 1.453930 0.000000 13 O 1.427866 2.598292 0.000000 14 C 2.349122 2.901147 2.942545 0.000000 15 H 2.521721 2.876667 2.809616 1.085071 0.000000 16 H 2.810973 3.730621 3.058357 1.082592 1.792947 17 C 3.102582 2.077552 4.147046 2.882357 2.706171 18 H 2.985955 2.207256 3.691911 2.681875 2.111769 19 H 3.796550 2.490063 4.849493 3.949623 3.734241 16 17 18 19 16 H 0.000000 17 C 3.962556 0.000000 18 H 3.710802 1.083916 0.000000 19 H 5.024613 1.083780 1.811197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010560 0.271580 -0.592966 2 6 0 -2.130441 1.197374 -0.143436 3 6 0 -0.885417 0.815487 0.513771 4 6 0 -0.584649 -0.606403 0.646368 5 6 0 -1.565597 -1.555293 0.124648 6 6 0 -2.718711 -1.139598 -0.451140 7 1 0 -3.947538 0.552938 -1.068293 8 1 0 -2.327866 2.264878 -0.248087 9 1 0 -1.336990 -2.614436 0.236143 10 1 0 -3.457782 -1.848962 -0.824007 11 16 0 1.983975 -0.168571 -0.603742 12 8 0 1.459392 1.186511 -0.553970 13 8 0 3.255025 -0.651302 -0.167617 14 6 0 0.631547 -1.044333 1.105748 15 1 0 1.247154 -0.468725 1.789182 16 1 0 0.889594 -2.095534 1.125627 17 6 0 0.042824 1.765740 0.851039 18 1 0 0.867207 1.592750 1.533197 19 1 0 -0.066689 2.805234 0.564614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113001 0.6908392 0.5919305 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16341 0.35599 0.19452 2 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13277 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 5 2 C 1S 0.01234 0.31331 -0.14639 0.12576 0.39193 6 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 7 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04702 0.38664 -0.09384 -0.29620 0.27745 10 1PX 0.02075 -0.01402 0.05370 -0.17128 -0.05059 11 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20612 12 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 13 4 C 1S 0.06747 0.38693 -0.10605 -0.27093 -0.31981 14 1PX 0.02935 -0.04238 0.05035 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00617 17 5 C 1S 0.02043 0.31352 -0.15233 0.15301 -0.36896 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 19 1PY 0.00877 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14891 22 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 23 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 26 8 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 27 9 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16973 28 10 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 29 11 S 1S 0.62414 -0.03480 0.04121 0.03669 -0.00784 30 1PX 0.15325 -0.15560 -0.28713 0.00747 0.03909 31 1PY 0.12468 0.09542 0.32013 0.08974 0.01915 32 1PZ 0.11728 -0.01003 -0.05768 -0.04703 -0.01498 33 1D 0 -0.05506 0.00333 -0.01128 -0.01131 -0.00327 34 1D+1 0.02965 -0.01633 -0.02715 0.00320 0.00484 35 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 36 1D+2 0.00545 -0.02480 -0.07262 -0.01774 0.00298 37 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 38 12 O 1S 0.40301 0.17234 0.59206 0.15132 0.03338 39 1PX 0.10521 -0.01915 0.04834 0.06493 -0.01665 40 1PY -0.21446 -0.04579 -0.17578 -0.05215 0.01445 41 1PZ 0.01634 0.01603 -0.00723 -0.04664 0.01549 42 13 O 1S 0.47654 -0.24408 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0.85668 27 9 H 1S 0.83941 28 10 H 1S 0.85873 29 11 S 1S 1.88048 30 1PX 0.80205 31 1PY 0.82767 32 1PZ 0.81830 33 1D 0 0.07276 34 1D+1 0.05373 35 1D-1 0.04771 36 1D+2 0.09634 37 1D-2 0.20283 38 12 O 1S 1.88482 39 1PX 1.62247 40 1PY 1.50553 41 1PZ 1.62597 42 13 O 1S 1.87490 43 1PX 1.49499 44 1PY 1.62547 45 1PZ 1.63780 46 14 C 1S 1.12853 47 1PX 1.08292 48 1PY 1.17445 49 1PZ 1.15753 50 15 H 1S 0.82142 51 16 H 1S 0.82331 52 17 C 1S 1.13749 53 1PX 0.96652 54 1PY 1.06761 55 1PZ 0.91758 56 18 H 1S 0.85240 57 19 H 1S 0.85224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221130 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795508 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259785 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633162 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543432 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.821423 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823310 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.089198 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852404 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852236 Mulliken charges: 1 1 C -0.221130 2 C -0.069791 3 C -0.142520 4 C 0.204492 5 C -0.259785 6 C -0.055112 7 H 0.154485 8 H 0.143324 9 H 0.160585 10 H 0.141274 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.543432 15 H 0.178577 16 H 0.176690 17 C -0.089198 18 H 0.147596 19 H 0.147764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073533 3 C -0.142520 4 C 0.204492 5 C -0.099199 6 C 0.086162 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.188165 17 C 0.206163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5583 Z= -0.3801 Tot= 2.9000 N-N= 3.373141447223D+02 E-N=-6.031450869641D+02 KE=-3.430468924873D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903627 2 O -1.101675 -1.079828 3 O -1.080569 -0.893084 4 O -1.018450 -1.014054 5 O -0.992433 -1.003333 6 O -0.905683 -0.908852 7 O -0.848905 -0.859792 8 O -0.775894 -0.777237 9 O -0.747674 -0.660441 10 O -0.716777 -0.679377 11 O -0.636858 -0.621374 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561404 -0.453670 15 O -0.544896 -0.420800 16 O -0.540174 -0.425698 17 O -0.531518 -0.525533 18 O -0.518628 -0.427117 19 O -0.513117 -0.530805 20 O -0.496815 -0.469519 21 O -0.481659 -0.445771 22 O -0.457805 -0.442640 23 O -0.443668 -0.332503 24 O -0.436214 -0.436615 25 O -0.427617 -0.277556 26 O -0.401415 -0.384038 27 O -0.380393 -0.366198 28 O -0.343878 -0.288705 29 O -0.312837 -0.335550 30 V -0.038823 -0.289054 31 V -0.013121 -0.177982 32 V 0.022818 -0.163566 33 V 0.030636 -0.238969 34 V 0.040733 -0.195679 35 V 0.088664 -0.205880 36 V 0.100919 -0.068868 37 V 0.138642 -0.214491 38 V 0.140113 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179586 -0.216205 42 V 0.185506 -0.207825 43 V 0.189863 -0.214368 44 V 0.203149 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244562 47 V 0.210879 -0.255904 48 V 0.212361 -0.238422 49 V 0.219696 -0.221975 50 V 0.221228 -0.212582 51 V 0.222686 -0.224491 52 V 0.234453 -0.256050 53 V 0.279222 -0.063807 54 V 0.288624 -0.119637 55 V 0.294518 -0.095716 56 V 0.299863 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430468924873D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|AC4515|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0078942118 ,0.2615788561,-0.6082868789|C,-2.1327981857,1.1923597904,-0.1592482541 |C,-0.8909896364,0.8177032698,0.5081256008|C,-0.5876738494,-0.60257715 34,0.651719418|C,-1.5630913749,-1.5571588157,0.1300152547|C,-2.7135798 961,-1.1479517423,-0.4555888994|H,-3.9425571964,0.5376195665,-1.091227 8546|H,-2.3321055987,2.258690895,-0.2719780192|H,-1.3326658101,-2.6150 098426,0.2497288085|H,-3.4486229593,-1.861475336,-0.82848051|S,1.98764 3569,-0.1665539491,-0.5851814087|O,1.4595395433,1.1875468447,-0.547376 1169|O,3.2570952771,-0.643405116,-0.1380711718|C,0.6266733635,-1.03461 22713,1.1214551811|H,1.2366384662,-0.4531502401,1.8049925762|H,0.88709 08562,-2.0850367207,1.1496890913|C,0.0328678604,1.7723392167,0.8450487 941|H,0.8533927488,1.605717311,1.5334167717|H,-0.0773289655,2.80970843 68,0.5512786172||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =2.417e-009|RMSF=1.067e-006|Dipole=-1.1091612,0.2159874,-0.1578469|PG= C01 [X(C8H8O2S1)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:13:50 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0078942118,0.2615788561,-0.6082868789 C,0,-2.1327981857,1.1923597904,-0.1592482541 C,0,-0.8909896364,0.8177032698,0.5081256008 C,0,-0.5876738494,-0.6025771534,0.651719418 C,0,-1.5630913749,-1.5571588157,0.1300152547 C,0,-2.7135798961,-1.1479517423,-0.4555888994 H,0,-3.9425571964,0.5376195665,-1.0912278546 H,0,-2.3321055987,2.258690895,-0.2719780192 H,0,-1.3326658101,-2.6150098426,0.2497288085 H,0,-3.4486229593,-1.861475336,-0.82848051 S,0,1.987643569,-0.1665539491,-0.5851814087 O,0,1.4595395433,1.1875468447,-0.5473761169 O,0,3.2570952771,-0.643405116,-0.1380711718 C,0,0.6266733635,-1.0346122713,1.1214551811 H,0,1.2366384662,-0.4531502401,1.8049925762 H,0,0.8870908562,-2.0850367207,1.1496890913 C,0,0.0328678604,1.7723392167,0.8450487941 H,0,0.8533927488,1.605717311,1.5334167717 H,0,-0.0773289655,2.8097084368,0.5512786172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4279 calculate D2E/DX2 analytically ! ! R15 R(12,17) 2.0776 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.2073 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0839 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1831 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6886 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.999 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1581 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4923 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.9032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5122 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.6117 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4944 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.0022 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3786 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 128.7421 calculate D2E/DX2 analytically ! ! A20 A(11,12,17) 121.9387 calculate D2E/DX2 analytically ! ! A21 A(11,12,18) 107.4999 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.9936 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 121.8325 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 111.6108 calculate D2E/DX2 analytically ! ! A25 A(3,17,12) 95.8585 calculate D2E/DX2 analytically ! ! A26 A(3,17,18) 124.0096 calculate D2E/DX2 analytically ! ! A27 A(3,17,19) 122.1096 calculate D2E/DX2 analytically ! ! A28 A(12,17,19) 99.0664 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.3442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1706 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4961 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9453 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.388 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2776 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7706 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.611 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3408 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6926 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 174.0953 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9467 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -6.5439 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8067 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.1316 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -173.1768 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2386 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -110.3766 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) 165.2168 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) -5.816 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 61.8158 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) -22.5908 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 166.3764 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5754 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4563 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.5965 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 7.5225 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 28.432 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -174.6546 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -158.8376 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -1.9243 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1533 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8967 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9855 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0646 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,17) -104.3094 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,18) -76.3174 calculate D2E/DX2 analytically ! ! D37 D(11,12,17,3) -56.636 calculate D2E/DX2 analytically ! ! D38 D(11,12,17,19) 179.4833 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 -3.007894 0.261579 -0.608287 2 6 0 -2.132798 1.192360 -0.159248 3 6 0 -0.890990 0.817703 0.508126 4 6 0 -0.587674 -0.602577 0.651719 5 6 0 -1.563091 -1.557159 0.130015 6 6 0 -2.713580 -1.147952 -0.455589 7 1 0 -3.942557 0.537620 -1.091228 8 1 0 -2.332106 2.258691 -0.271978 9 1 0 -1.332666 -2.615010 0.249729 10 1 0 -3.448623 -1.861475 -0.828481 11 16 0 1.987644 -0.166554 -0.585181 12 8 0 1.459540 1.187547 -0.547376 13 8 0 3.257095 -0.643405 -0.138071 14 6 0 0.626673 -1.034612 1.121455 15 1 0 1.236638 -0.453150 1.804993 16 1 0 0.887091 -2.085037 1.149689 17 6 0 0.032868 1.772339 0.845049 18 1 0 0.853393 1.605717 1.533417 19 1 0 -0.077329 2.809708 0.551279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457018 1.458713 0.000000 4 C 2.862140 2.503373 1.459389 0.000000 5 C 2.437284 2.822781 2.496930 1.461109 0.000000 6 C 1.448003 2.429441 2.848575 2.458260 1.354255 7 H 1.087670 2.138340 3.456652 3.948817 3.397262 8 H 2.135006 1.090639 2.182160 3.476077 3.913271 9 H 3.437636 3.911974 3.470643 2.183230 1.089255 10 H 2.179469 3.391928 3.937766 3.458446 2.136949 11 S 5.013904 4.359599 3.232741 2.890035 3.879820 12 O 4.562794 3.613247 2.603047 2.972113 4.138667 13 O 6.347456 5.693982 4.445112 3.925263 4.913351 14 C 4.228735 3.770184 2.471952 1.371840 2.459894 15 H 4.934654 4.233090 2.797094 2.163442 3.444252 16 H 4.875243 4.644822 3.463968 2.149556 2.705879 17 C 3.693347 2.456644 1.370533 2.462250 3.760840 18 H 4.615532 3.457357 2.171418 2.780401 4.220511 19 H 4.052872 2.710280 2.152206 3.451700 4.631898 6 7 8 9 10 6 C 0.000000 7 H 2.180728 0.000000 8 H 3.432849 2.495358 0.000000 9 H 2.134633 4.306828 5.002401 0.000000 10 H 1.090162 2.463466 4.304890 2.491510 0.000000 11 S 4.804315 5.993265 4.963884 4.209093 5.699557 12 O 4.783085 5.468165 3.949654 4.784477 5.784947 13 O 6.000362 7.357875 6.299147 5.010341 6.850330 14 C 3.695566 5.314673 4.641323 2.663939 4.592820 15 H 4.604042 6.016127 4.940023 3.700514 5.556099 16 H 4.052145 5.935110 5.590379 2.453186 4.770907 17 C 4.214586 4.591046 2.660336 4.633349 5.303403 18 H 4.925660 5.570523 3.719304 4.923540 6.008937 19 H 4.860728 4.774956 2.462801 5.576233 5.923624 11 12 13 14 15 11 S 0.000000 12 O 1.453930 0.000000 13 O 1.427866 2.598292 0.000000 14 C 2.349122 2.901147 2.942545 0.000000 15 H 2.521721 2.876667 2.809616 1.085071 0.000000 16 H 2.810973 3.730621 3.058357 1.082592 1.792947 17 C 3.102582 2.077552 4.147046 2.882357 2.706171 18 H 2.985955 2.207256 3.691911 2.681875 2.111769 19 H 3.796550 2.490063 4.849493 3.949623 3.734241 16 17 18 19 16 H 0.000000 17 C 3.962556 0.000000 18 H 3.710802 1.083916 0.000000 19 H 5.024613 1.083780 1.811197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010560 0.271580 -0.592966 2 6 0 -2.130441 1.197374 -0.143436 3 6 0 -0.885417 0.815487 0.513771 4 6 0 -0.584649 -0.606403 0.646368 5 6 0 -1.565597 -1.555293 0.124648 6 6 0 -2.718711 -1.139598 -0.451140 7 1 0 -3.947538 0.552938 -1.068293 8 1 0 -2.327866 2.264878 -0.248087 9 1 0 -1.336990 -2.614436 0.236143 10 1 0 -3.457782 -1.848962 -0.824007 11 16 0 1.983975 -0.168571 -0.603742 12 8 0 1.459392 1.186511 -0.553970 13 8 0 3.255025 -0.651302 -0.167617 14 6 0 0.631547 -1.044333 1.105748 15 1 0 1.247154 -0.468725 1.789182 16 1 0 0.889594 -2.095534 1.125627 17 6 0 0.042824 1.765740 0.851039 18 1 0 0.867207 1.592750 1.533197 19 1 0 -0.066689 2.805234 0.564614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113001 0.6908392 0.5919305 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689134179130 0.513211650441 -1.120543570499 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 -4.025950019943 2.262709135865 -0.271054864514 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673194888105 1.541047423558 0.970885566691 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104826659978 -1.145936459122 1.221458332444 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 -2.958549295399 -2.939077016629 0.235550603591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137619798200 -2.153528521405 -0.852530935734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.459764866544 1.044902225617 -2.018782052455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.399030005994 4.279999439134 -0.468816041232 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526545028388 -4.940567273220 0.446244852523 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 28 - 28 -6.534260666824 -3.494032296818 -1.557147447953 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 S11 Shell 11 SPD 6 bf 29 - 37 3.749169178974 -0.318553527884 -1.140906118563 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 O12 Shell 12 SP 6 bf 38 - 41 2.757851125778 2.242180611992 -1.046851576802 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 O13 Shell 13 SP 6 bf 42 - 45 6.151106199003 -1.230781664866 -0.316749941930 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 C14 Shell 14 SP 6 bf 46 - 49 1.193450895433 -1.973503471721 2.089560531020 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 H15 Shell 15 S 6 bf 50 - 50 2.356780394323 -0.885761995465 3.381063275324 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 H16 Shell 16 S 6 bf 51 - 51 1.681089532551 -3.959984426341 2.127126874295 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 C17 Shell 17 SP 6 bf 52 - 55 0.080924757595 3.336764816282 1.608229775923 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 H18 Shell 18 S 6 bf 56 - 56 1.638784139170 3.009860796080 2.897322743080 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 -0.126023833768 5.301123056536 1.066965209747 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 337.3141447223 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: "\\icnas4.cc.ic.ac.uk\ac4515\3rd year\Transition States\Ex 3\Optimise-products-exo TS.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) = -0.372778063871E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16341 0.35599 0.19452 2 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13277 4 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 5 2 C 1S 0.01234 0.31331 -0.14639 0.12576 0.39193 6 1PX 0.00714 0.03505 0.00818 -0.14047 0.02508 7 1PY -0.00487 -0.10196 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 9 3 C 1S 0.04702 0.38664 -0.09384 -0.29620 0.27745 10 1PX 0.02075 -0.01402 0.05370 -0.17128 -0.05059 11 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20612 12 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 13 4 C 1S 0.06747 0.38693 -0.10605 -0.27093 -0.31981 14 1PX 0.02935 -0.04238 0.05035 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 16 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00617 17 5 C 1S 0.02043 0.31352 -0.15233 0.15301 -0.36896 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 19 1PY 0.00877 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02225 21 6 C 1S 0.00815 0.29039 -0.16792 0.37551 -0.14891 22 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 23 1PY 0.00230 0.06404 -0.03371 0.06207 0.10133 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04710 25 7 H 1S 0.00115 0.08086 -0.05037 0.13529 0.07827 26 8 H 1S 0.00348 0.09743 -0.04402 0.02715 0.18068 27 9 H 1S 0.00777 0.09560 -0.04691 0.04019 -0.16973 28 10 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06085 29 11 S 1S 0.62414 -0.03480 0.04121 0.03669 -0.00784 30 1PX 0.15325 -0.15560 -0.28713 0.00747 0.03909 31 1PY 0.12468 0.09542 0.32013 0.08974 0.01915 32 1PZ 0.11728 -0.01003 -0.05768 -0.04703 -0.01498 33 1D 0 -0.05506 0.00333 -0.01128 -0.01131 -0.00327 34 1D+1 0.02965 -0.01633 -0.02715 0.00320 0.00484 35 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 36 1D+2 0.00545 -0.02480 -0.07262 -0.01774 0.00298 37 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 38 12 O 1S 0.40301 0.17234 0.59206 0.15132 0.03338 39 1PX 0.10521 -0.01915 0.04834 0.06493 -0.01665 40 1PY -0.21446 -0.04579 -0.17578 -0.05215 0.01445 41 1PZ 0.01634 0.01603 -0.00723 -0.04664 0.01549 42 13 O 1S 0.47654 -0.24408 -0.49697 -0.03438 0.04953 43 1PX -0.23622 0.07414 0.13656 0.01029 -0.00386 44 1PY 0.11710 -0.02569 -0.02515 0.01212 0.00986 45 1PZ -0.06829 0.03243 0.05102 -0.00947 -0.00913 46 14 C 1S 0.09246 0.17711 -0.02938 -0.29953 -0.30794 47 1PX 0.01508 -0.09345 0.01915 0.07319 0.10421 48 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 49 1PZ -0.02721 -0.03525 0.00459 0.01836 0.03989 50 15 H 1S 0.05519 0.06382 -0.00561 -0.13607 -0.09488 51 16 H 1S 0.03372 0.05443 -0.01882 -0.10069 -0.13833 52 17 C 1S 0.03902 0.20250 0.00418 -0.35196 0.29783 53 1PX 0.00704 -0.05692 0.03670 0.04905 -0.08986 54 1PY -0.02376 -0.08028 0.00044 0.08843 -0.01652 55 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 56 18 H 1S 0.03050 0.07831 0.01717 -0.15476 0.09022 57 19 H 1S 0.00919 0.06775 0.00090 -0.12345 0.14049 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 1 1 C 1S -0.25339 0.30967 0.09792 -0.16777 0.18873 2 1PX -0.03508 -0.12680 -0.06212 0.05787 -0.07496 3 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 4 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03904 5 2 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 6 1PX 0.14322 -0.15735 0.06829 0.15534 -0.19428 7 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06538 8 1PZ 0.07048 -0.08486 0.03766 0.08280 -0.10094 9 3 C 1S 0.10520 -0.20154 0.22712 0.13987 -0.15583 10 1PX 0.14442 0.18321 0.10339 -0.08941 0.12490 11 1PY 0.13547 0.11251 -0.28261 0.08293 -0.06002 12 1PZ 0.06294 0.08343 0.06119 -0.03756 0.06835 13 4 C 1S -0.15306 -0.16657 0.20028 -0.16259 0.13016 14 1PX -0.14890 0.23832 -0.02315 0.05169 -0.10685 15 1PY 0.04240 -0.03092 0.31806 0.09737 -0.10793 16 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07646 17 5 C 1S 0.26834 -0.20910 -0.29715 -0.04866 0.12729 18 1PX -0.17805 -0.11897 -0.02563 -0.16421 0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04617 0.03842 20 1PZ -0.08747 -0.06515 -0.00814 -0.09060 0.09389 21 6 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 22 1PX 0.08558 -0.18384 -0.14761 -0.00135 0.05210 23 1PY -0.16065 0.08741 0.17028 -0.11660 0.12764 24 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 25 7 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 26 8 H 1S -0.12272 -0.06709 -0.24895 0.04955 -0.06185 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02145 0.06552 28 10 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 29 11 S 1S -0.03711 0.01419 0.00793 0.41393 0.31696 30 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 31 1PY 0.01865 -0.04691 0.01637 -0.03753 -0.00532 32 1PZ -0.01789 0.06677 -0.02189 0.00017 -0.04347 33 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 34 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 35 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 36 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 37 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 38 12 O 1S 0.05049 -0.04618 -0.03667 -0.41146 -0.30344 39 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 40 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 41 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01664 42 13 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 43 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15647 44 1PY 0.00846 -0.01254 0.00731 0.05161 0.06852 45 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07748 46 14 C 1S -0.32729 0.32717 -0.16772 0.10093 -0.24095 47 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11444 48 1PY 0.00042 0.01058 0.15467 0.00906 0.03071 49 1PZ 0.01143 0.05288 -0.03181 0.01547 -0.11700 50 15 H 1S -0.12881 0.21034 -0.07593 0.10791 -0.17718 51 16 H 1S -0.14469 0.15787 -0.17707 0.06745 -0.15042 52 17 C 1S 0.37823 0.26300 -0.15398 -0.11642 0.20961 53 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 54 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 55 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09785 56 18 H 1S 0.16103 0.18874 -0.07484 -0.11664 0.17107 57 19 H 1S 0.17366 0.12867 -0.17568 -0.08341 0.13065 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 2 1PX 0.32492 0.00224 -0.13981 0.00302 -0.14041 3 1PY -0.04231 0.31659 0.03663 0.02910 0.02780 4 1PZ 0.16629 0.00450 -0.07113 0.09384 -0.02216 5 2 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 6 1PX -0.00479 -0.25132 0.03363 -0.08451 0.05737 7 1PY -0.27970 0.06210 -0.22374 -0.04685 0.00832 8 1PZ -0.00071 -0.12404 0.01628 0.08627 0.08611 9 3 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06749 10 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14034 11 1PY -0.14140 -0.20249 0.13187 0.00399 -0.14857 12 1PZ -0.05575 0.10835 0.04903 0.23939 0.02315 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 14 1PX -0.15025 0.07587 -0.14925 -0.06064 -0.17246 15 1PY 0.07303 0.27014 0.03601 0.01857 0.08692 16 1PZ -0.06407 0.05655 -0.06074 0.23564 0.05457 17 5 C 1S -0.00751 0.07970 0.17719 0.00425 0.00148 18 1PX -0.12527 -0.20475 0.06595 -0.09701 0.06562 19 1PY 0.25009 -0.18301 -0.20866 -0.02376 -0.07551 20 1PZ -0.05740 -0.09876 0.03373 0.08255 0.11038 21 6 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 22 1PX 0.27513 0.12696 0.10996 0.00960 -0.16905 23 1PY 0.18981 -0.27660 0.12774 -0.00343 -0.10031 24 1PZ 0.14157 0.06505 0.05646 0.09733 -0.02892 25 7 H 1S -0.25656 0.03840 0.20746 -0.01932 0.09041 26 8 H 1S -0.17839 0.10808 -0.25044 -0.03103 0.00010 27 9 H 1S -0.17875 0.11332 0.24418 0.01021 0.07232 28 10 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12422 29 11 S 1S -0.00361 -0.03347 -0.02013 -0.07739 -0.01231 30 1PX -0.01563 -0.05018 -0.02915 0.20608 0.31406 31 1PY -0.03577 0.00323 -0.01830 0.30810 -0.12390 32 1PZ 0.10653 0.12519 0.02459 -0.27362 0.02471 33 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 34 1D+1 -0.00109 -0.00386 0.00299 -0.01030 0.02040 35 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00240 36 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 37 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02841 38 12 O 1S 0.01704 -0.02839 0.01984 -0.12514 0.22133 39 1PX -0.02629 -0.04996 -0.03852 0.42059 0.07963 40 1PY 0.04988 -0.03385 -0.02351 -0.08981 0.47031 41 1PZ 0.11509 0.14720 -0.01702 -0.27909 0.06446 42 13 O 1S -0.03599 0.03204 0.02087 0.06368 -0.31547 43 1PX -0.04658 0.01051 0.00253 0.27861 -0.38456 44 1PY -0.00606 -0.00708 -0.03694 0.20124 0.17810 45 1PZ 0.05934 0.09075 0.04090 -0.17370 -0.19012 46 14 C 1S 0.07089 -0.06154 0.02578 0.06328 -0.01150 47 1PX 0.25879 0.06939 0.28163 -0.06734 0.09023 48 1PY -0.00763 0.30594 -0.17538 0.00302 -0.04046 49 1PZ 0.12400 0.06829 0.11835 0.26247 0.15585 50 15 H 1S 0.18726 0.13681 0.10474 0.11334 0.08601 51 16 H 1S 0.07758 -0.20236 0.17716 0.01969 0.04168 52 17 C 1S 0.05904 -0.05715 -0.02329 0.05253 -0.03550 53 1PX 0.23428 0.18034 -0.20857 -0.08216 0.13002 54 1PY 0.11899 -0.26777 -0.27719 0.01641 0.03433 55 1PZ 0.09852 0.13155 -0.08000 0.24770 0.06107 56 18 H 1S 0.18784 0.15699 -0.12322 0.08728 0.08499 57 19 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 1 1 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 2 1PX -0.17135 -0.28856 0.16329 -0.09457 -0.01679 3 1PY -0.10717 -0.03476 -0.10609 0.05676 -0.30626 4 1PZ -0.05839 -0.13635 0.06926 -0.07941 0.14963 5 2 C 1S 0.02202 -0.06571 -0.00338 -0.07175 0.04171 6 1PX 0.15982 -0.05984 -0.04456 0.07655 0.06094 7 1PY 0.09068 0.44764 -0.00645 -0.10644 0.13167 8 1PZ 0.11884 -0.02130 -0.03988 -0.00668 0.19123 9 3 C 1S 0.02508 -0.03890 -0.03186 -0.00671 -0.05852 10 1PX -0.20674 0.13897 0.14174 -0.08176 -0.13450 11 1PY -0.06151 0.03759 0.26099 -0.05180 0.17109 12 1PZ -0.04432 0.09127 0.04452 -0.11530 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 14 1PX -0.19949 -0.19945 0.21621 0.09595 -0.00942 15 1PY -0.03160 -0.01130 -0.16549 0.11223 -0.15912 16 1PZ -0.06471 -0.05142 0.09516 0.05435 0.16815 17 5 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 18 1PX 0.19069 -0.11511 -0.05732 -0.08158 0.08317 19 1PY -0.00742 0.43538 -0.00570 -0.11335 -0.10032 20 1PZ 0.12515 -0.02583 -0.03866 -0.04607 0.21007 21 6 C 1S -0.02332 0.02695 0.03763 -0.05882 0.00801 22 1PX -0.20298 0.22863 0.12253 0.10159 -0.11272 23 1PY 0.01517 0.07472 0.17681 -0.02854 0.30333 24 1PZ -0.07566 0.13371 0.05223 0.03698 0.10510 25 7 H 1S 0.09389 0.19810 -0.12680 0.12680 -0.08607 26 8 H 1S 0.04869 0.29748 -0.00166 -0.11612 0.09892 27 9 H 1S 0.05578 -0.28768 -0.01042 0.08341 0.13059 28 10 H 1S 0.10238 -0.16876 -0.14375 -0.08176 -0.11741 29 11 S 1S -0.08460 -0.01278 -0.09968 -0.00940 0.04063 30 1PX -0.06160 0.02729 0.21435 0.00940 -0.10209 31 1PY 0.22074 -0.00731 0.14115 0.03330 -0.15831 32 1PZ 0.34473 0.01218 0.26331 0.04898 -0.03995 33 1D 0 0.02518 0.00338 0.01995 0.01325 -0.00744 34 1D+1 0.00741 0.00589 0.02287 0.00838 -0.00145 35 1D-1 0.03560 -0.00643 0.02980 -0.00829 -0.01527 36 1D+2 -0.04120 0.00034 0.02528 0.00631 -0.00607 37 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05732 38 12 O 1S -0.16460 0.02513 0.01462 -0.00379 0.05782 39 1PX 0.19834 0.01107 0.20882 0.02430 -0.17637 40 1PY -0.20189 0.03693 0.17313 0.03485 -0.02625 41 1PZ 0.33166 -0.03087 0.28034 -0.05411 -0.05886 42 13 O 1S 0.08895 -0.02425 -0.14030 -0.00534 0.01099 43 1PX 0.13382 -0.03734 -0.13285 -0.00416 -0.10335 44 1PY 0.13588 0.01141 0.36540 0.06509 -0.26201 45 1PZ 0.40530 0.00889 0.15479 0.07315 -0.04533 46 14 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03573 47 1PX 0.14352 0.15049 -0.23128 0.02178 -0.04190 48 1PY 0.00275 0.00558 0.08241 0.42867 0.35497 49 1PZ 0.06615 0.12164 -0.08427 0.12039 0.14598 50 15 H 1S 0.08133 0.12168 -0.09432 0.22142 0.17230 51 16 H 1S -0.00235 0.02402 -0.09943 -0.26707 -0.26890 52 17 C 1S -0.02898 -0.02076 -0.01275 -0.02966 -0.03302 53 1PX 0.12098 -0.11885 -0.16010 -0.17491 0.02599 54 1PY 0.07116 -0.04014 -0.19327 0.42928 -0.11920 55 1PZ 0.10513 -0.05701 -0.09980 -0.26521 0.13861 56 18 H 1S 0.11012 -0.09510 -0.11408 -0.27053 0.09134 57 19 H 1S 0.00426 -0.01014 -0.11655 0.35519 -0.13453 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S -0.00073 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11175 0.29577 0.13530 0.05914 -0.06691 3 1PY 0.17378 0.04824 -0.01373 -0.28567 0.03160 4 1PZ 0.30564 0.09931 -0.15154 0.10406 -0.00096 5 2 C 1S -0.03160 -0.00257 -0.00446 -0.01520 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0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852236 Mulliken charges: 1 1 C -0.221130 2 C -0.069791 3 C -0.142520 4 C 0.204492 5 C -0.259785 6 C -0.055112 7 H 0.154485 8 H 0.143324 9 H 0.160585 10 H 0.141274 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.543432 15 H 0.178577 16 H 0.176690 17 C -0.089198 18 H 0.147596 19 H 0.147764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066645 2 C 0.073533 3 C -0.142520 4 C 0.204492 5 C -0.099199 6 C 0.086162 11 S 1.198138 12 O -0.638797 13 O -0.633162 14 C -0.188165 17 C 0.206163 APT charges: 1 1 C -0.438947 2 C 0.039150 3 C -0.430067 4 C 0.488843 5 C -0.407766 6 C 0.118552 7 H 0.201001 8 H 0.161259 9 H 0.183923 10 H 0.172899 11 S 1.399839 12 O -0.536316 13 O -0.835864 14 C -0.885520 15 H 0.186816 16 H 0.227725 17 C 0.039283 18 H 0.129426 19 H 0.185748 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237946 2 C 0.200409 3 C -0.430067 4 C 0.488843 5 C -0.223843 6 C 0.291451 11 S 1.399839 12 O -0.536316 13 O -0.835864 14 C -0.470980 17 C 0.354457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5583 Z= -0.3801 Tot= 2.9000 N-N= 3.373141447223D+02 E-N=-6.031450869664D+02 KE=-3.430468924933D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903627 2 O -1.101675 -1.079828 3 O -1.080569 -0.893084 4 O -1.018450 -1.014054 5 O -0.992433 -1.003333 6 O -0.905683 -0.908852 7 O -0.848905 -0.859792 8 O -0.775894 -0.777237 9 O -0.747674 -0.660441 10 O -0.716777 -0.679377 11 O -0.636858 -0.621374 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561404 -0.453670 15 O -0.544896 -0.420800 16 O -0.540174 -0.425698 17 O -0.531518 -0.525533 18 O -0.518628 -0.427117 19 O -0.513117 -0.530805 20 O -0.496815 -0.469519 21 O -0.481659 -0.445771 22 O -0.457805 -0.442640 23 O -0.443668 -0.332503 24 O -0.436214 -0.436615 25 O -0.427617 -0.277556 26 O -0.401415 -0.384038 27 O -0.380393 -0.366198 28 O -0.343878 -0.288705 29 O -0.312837 -0.335550 30 V -0.038823 -0.289054 31 V -0.013121 -0.177982 32 V 0.022818 -0.163566 33 V 0.030636 -0.238969 34 V 0.040733 -0.195679 35 V 0.088664 -0.205880 36 V 0.100919 -0.068868 37 V 0.138642 -0.214491 38 V 0.140113 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179586 -0.216205 42 V 0.185506 -0.207825 43 V 0.189863 -0.214368 44 V 0.203149 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244562 47 V 0.210879 -0.255904 48 V 0.212361 -0.238422 49 V 0.219696 -0.221975 50 V 0.221228 -0.212582 51 V 0.222686 -0.224491 52 V 0.234453 -0.256050 53 V 0.279222 -0.063807 54 V 0.288624 -0.119637 55 V 0.294518 -0.095716 56 V 0.299863 -0.102749 57 V 0.331069 -0.035812 Total kinetic energy from orbitals=-3.430468924933D+01 Exact polarizability: 159.963 -11.123 117.258 17.460 0.060 47.188 Approx polarizability: 127.256 -14.940 106.598 18.816 -1.835 37.925 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 --- -351.5112 -1.5708 -0.6318 -0.3322 0.0963 0.4952 Low frequencies --- 1.2146 66.1085 95.9949 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2601728 37.4132360 41.2791692 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 -- -351.5112 66.1085 95.9949 Red. masses -- 7.2536 7.5114 5.8479 Frc consts -- 0.5281 0.0193 0.0318 IR Inten -- 33.3368 3.0363 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 2 6 -0.05 0.01 -0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 3 6 -0.02 0.06 0.06 0.01 0.01 0.03 0.02 0.04 0.13 4 6 0.00 -0.02 0.06 0.01 0.03 0.12 0.06 0.05 0.09 5 6 -0.02 -0.02 -0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 6 6 0.01 -0.02 -0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 7 1 0.00 -0.03 -0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 8 1 -0.05 0.01 -0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 9 1 0.00 -0.02 -0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 10 1 0.00 0.00 -0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 11 16 0.12 0.04 -0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 12 8 0.23 -0.06 -0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 13 8 0.02 -0.05 -0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 14 6 -0.20 -0.08 0.27 0.02 0.07 0.13 0.04 0.07 0.15 15 1 0.04 0.06 -0.07 0.03 0.11 0.08 0.01 0.09 0.17 16 1 -0.14 -0.06 0.26 0.04 0.07 0.18 0.06 0.07 0.18 17 6 -0.31 0.10 0.29 -0.03 0.04 0.10 0.04 0.05 0.03 18 1 0.02 0.04 -0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 19 1 -0.39 0.14 0.47 -0.01 0.03 0.07 0.01 0.05 0.02 4 5 6 A A A Frequencies -- 107.7657 158.3164 218.2744 Red. masses -- 5.0001 13.1314 5.5490 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9409 6.9552 38.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 7 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 8 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 10 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 11 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 12 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 15 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 16 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.18 -0.13 0.37 17 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 18 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 19 1 0.11 -0.09 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 7 8 9 A A A Frequencies -- 239.2752 291.7883 303.9897 Red. masses -- 3.7026 10.5447 10.8933 Frc consts -- 0.1249 0.5290 0.5931 IR Inten -- 8.2877 42.1381 109.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 2 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 5 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 6 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 7 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 8 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 11 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 12 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 13 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 14 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 15 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 16 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 17 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 18 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 348.0430 419.6456 436.5509 Red. masses -- 2.7377 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6006 4.4517 8.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 2 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 10 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 12 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 14 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 15 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 16 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 17 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 18 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 13 14 15 A A A Frequencies -- 448.2568 489.3904 558.2130 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6051 0.5122 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 11 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 15 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 17 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 18 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 16 17 18 A A A Frequencies -- 707.5350 712.6762 747.4753 Red. masses -- 1.4197 1.7297 1.1259 Frc consts -- 0.4187 0.5176 0.3706 IR Inten -- 21.3652 0.6953 7.5418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 -0.05 0.01 0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 8 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 9 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 16 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 18 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 19 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 19 20 21 A A A Frequencies -- 813.7894 822.3761 855.4616 Red. masses -- 1.2854 5.2321 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7200 5.3796 28.5776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 12 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 17 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 18 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 22 23 24 A A A Frequencies -- 893.3741 897.8446 945.4764 Red. masses -- 4.4465 1.6017 1.5383 Frc consts -- 2.0909 0.7608 0.8102 IR Inten -- 84.2507 16.4514 6.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 8 1 -0.25 0.07 0.09 -0.22 0.00 0.42 0.10 -0.04 -0.12 9 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 10 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 11 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 12 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 13 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 14 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 15 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 -0.46 0.40 -0.05 16 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 17 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 18 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 19 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6367 962.5815 985.6929 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0091 1.4709 3.7744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 8 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 9 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 13 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 16 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 18 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 19 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5382 1058.0209 1106.3691 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5328 19.8452 4.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.01 0.04 0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.01 0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 8 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 9 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 10 1 0.01 -0.02 0.03 0.00 0.01 0.00 0.07 -0.29 0.03 11 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 0.00 14 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 15 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 16 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 17 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 18 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 19 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9200 1178.5481 1194.4466 Red. masses -- 1.3700 11.5568 1.0587 Frc consts -- 1.0991 9.4576 0.8900 IR Inten -- 11.9777 266.7504 1.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 8 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 10 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 11 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 12 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 15 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 16 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 17 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 18 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1271.4433 1301.9262 1322.5867 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1073 23.0304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 -0.01 2 6 0.00 0.03 0.00 -0.03 0.03 -0.02 0.04 0.00 0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 0.04 0.03 0.02 4 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 0.03 0.06 0.02 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 -0.02 -0.04 -0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 -0.02 -0.02 -0.01 7 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 -0.08 -0.23 -0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 -0.21 -0.05 -0.11 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 -0.07 -0.05 -0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 0.08 -0.14 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 0.00 0.03 0.00 0.01 0.02 -0.02 0.00 15 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 -0.11 0.16 -0.02 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 -0.10 -0.04 -0.07 17 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 18 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 -0.12 -0.61 0.01 19 1 0.10 0.04 0.03 0.15 0.04 0.09 -0.52 -0.14 -0.33 37 38 39 A A A Frequencies -- 1359.6740 1382.1767 1448.0933 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0748 2.2001 8.0569 IR Inten -- 7.2015 14.5262 16.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 9 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 11 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 15 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 16 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 17 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 18 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 19 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 40 41 42 A A A Frequencies -- 1572.7362 1651.0978 1658.8172 Red. masses -- 8.3362 9.6259 9.8552 Frc consts -- 12.1487 15.4610 15.9776 IR Inten -- 140.3226 98.4216 18.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 7 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 18 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2761 2707.7558 2709.9328 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6729 34.8002 63.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 15 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 16 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 17 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 18 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 19 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8974 2746.8369 2756.4945 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5782 50.1946 71.8328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2217 2765.5646 2776.0082 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1513 209.4563 111.9914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 16 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 18 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 -- 897.300832612.389703048.90735 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01130 0.69084 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76779 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.78 314.05 (Kelvin) 344.26 419.82 437.37 500.76 603.78 628.10 644.94 704.12 803.14 1017.98 1025.38 1075.45 1170.86 1183.21 1230.82 1285.36 1291.80 1360.33 1374.95 1384.94 1418.19 1497.10 1522.25 1591.82 1678.94 1695.67 1718.54 1829.32 1873.18 1902.90 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857244D-44 -44.066896 -101.467777 Total V=0 0.400172D+17 16.602247 38.228087 Vib (Bot) 0.104637D-57 -57.980316 -133.504612 Vib (Bot) 1 0.312136D+01 0.494344 1.138270 Vib (Bot) 2 0.213952D+01 0.330317 0.760584 Vib (Bot) 3 0.190142D+01 0.279078 0.642602 Vib (Bot) 4 0.127763D+01 0.106405 0.245006 Vib (Bot) 5 0.906869D+00 -0.042455 -0.097757 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654743D+00 -0.183929 -0.423512 Vib (Bot) 8 0.624191D+00 -0.204683 -0.471299 Vib (Bot) 9 0.530778D+00 -0.275087 -0.633412 Vib (Bot) 10 0.418536D+00 -0.378267 -0.870991 Vib (Bot) 11 0.397078D+00 -0.401124 -0.923623 Vib (Bot) 12 0.383106D+00 -0.416682 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488457D+03 2.688826 6.191252 Vib (V=0) 1 0.366116D+01 0.563618 1.297779 Vib (V=0) 2 0.269717D+01 0.430909 0.992204 Vib (V=0) 3 0.246606D+01 0.392004 0.902623 Vib (V=0) 4 0.187198D+01 0.272302 0.626998 Vib (V=0) 5 0.153557D+01 0.186271 0.428904 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132383D+01 0.121831 0.280526 Vib (V=0) 8 0.129976D+01 0.113863 0.262179 Vib (V=0) 9 0.122919D+01 0.089621 0.206359 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956988D+06 5.980907 13.771546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000051 -0.000000125 -0.000000103 2 6 0.000000050 0.000000331 -0.000000048 3 6 0.000000130 0.000000182 0.000000436 4 6 -0.000001444 0.000000179 -0.000000782 5 6 0.000000286 -0.000000024 -0.000000022 6 6 -0.000000202 0.000000053 -0.000000119 7 1 -0.000000019 -0.000000003 0.000000001 8 1 -0.000000032 -0.000000007 0.000000073 9 1 -0.000000021 -0.000000010 -0.000000004 10 1 0.000000011 0.000000018 0.000000013 11 16 0.000000822 0.000000662 -0.000004936 12 8 -0.000000584 -0.000000200 0.000001691 13 8 -0.000002874 -0.000000601 0.000002605 14 6 0.000003863 -0.000000213 0.000001018 15 1 -0.000000339 0.000000125 0.000000853 16 1 0.000000110 -0.000000088 -0.000000136 17 6 0.000000065 -0.000000275 -0.000000089 18 1 -0.000000287 0.000000285 -0.000000240 19 1 0.000000413 -0.000000289 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001067 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006176 RMS 0.000001664 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 --- -0.04657 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06192 0.07602 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19368 0.22337 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27737 0.28040 Eigenvalues --- 0.30878 0.40265 0.41083 0.43441 0.45176 Eigenvalues --- 0.49209 0.62195 0.64062 0.67296 0.70976 Eigenvalues --- 0.92268 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D29 D18 1 0.69499 -0.31198 0.28436 -0.25508 0.24060 R16 R13 A19 R9 R7 1 0.16525 -0.16031 0.14719 -0.12459 -0.11186 Angle between quadratic step and forces= 64.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 R15 3.92600 0.00000 0.00000 0.00002 0.00002 3.92602 R16 4.17111 0.00000 0.00000 0.00001 0.00001 4.17112 R17 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R18 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R19 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R20 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A9 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A12 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.24697 0.00000 0.00000 -0.00001 -0.00001 2.24697 A20 2.12823 0.00000 0.00000 0.00000 0.00000 2.12823 A21 1.87623 0.00000 0.00000 0.00002 0.00002 1.87624 A22 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A23 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A24 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A25 1.67305 -0.00001 0.00000 0.00000 0.00000 1.67305 A26 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A27 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A28 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A29 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 D1 -0.02043 0.00000 0.00000 0.00000 0.00000 -0.02043 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D4 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D7 3.13480 0.00000 0.00000 0.00000 0.00000 3.13481 D8 -0.00595 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 0.02954 0.00000 0.00000 -0.00001 -0.00001 0.02953 D10 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D11 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D12 -0.11421 0.00000 0.00000 -0.00002 -0.00002 -0.11423 D13 -0.01408 0.00000 0.00000 0.00001 0.00001 -0.01407 D14 3.00426 0.00000 0.00000 0.00000 0.00000 3.00427 D15 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D16 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D17 -1.92643 0.00000 0.00000 0.00001 0.00001 -1.92643 D18 2.88358 0.00000 0.00000 0.00001 0.00001 2.88359 D19 -0.10151 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D20 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D21 -0.39428 0.00000 0.00000 0.00000 0.00000 -0.39428 D22 2.90382 0.00000 0.00000 -0.00001 -0.00001 2.90380 D23 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D24 -3.13210 0.00000 0.00000 0.00000 0.00000 -3.13211 D25 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D26 0.13129 0.00000 0.00000 0.00000 0.00000 0.13130 D27 0.49623 0.00000 0.00000 -0.00001 -0.00001 0.49622 D28 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D29 -2.77224 0.00000 0.00000 -0.00001 -0.00001 -2.77225 D30 -0.03358 0.00000 0.00000 0.00000 0.00000 -0.03359 D31 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 -1.82054 0.00000 0.00000 0.00013 0.00013 -1.82042 D36 -1.33199 0.00000 0.00000 0.00014 0.00014 -1.33185 D37 -0.98849 0.00001 0.00000 0.00003 0.00003 -0.98845 D38 3.13258 0.00000 0.00000 0.00003 0.00003 3.13261 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-6.623649D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4279 -DE/DX = 0.0 ! ! R15 R(12,17) 2.0776 -DE/DX = 0.0 ! ! R16 R(12,18) 2.2073 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0826 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0839 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1831 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6886 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1581 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4923 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.9032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5122 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6117 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.0022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3786 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(12,11,13) 128.7421 -DE/DX = 0.0 ! ! A20 A(11,12,17) 121.9387 -DE/DX = 0.0 ! ! A21 A(11,12,18) 107.4999 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.9936 -DE/DX = 0.0 ! ! A23 A(4,14,16) 121.8325 -DE/DX = 0.0 ! ! A24 A(15,14,16) 111.6108 -DE/DX = 0.0 ! ! A25 A(3,17,12) 95.8585 -DE/DX = 0.0 ! ! A26 A(3,17,18) 124.0096 -DE/DX = 0.0 ! ! A27 A(3,17,19) 122.1096 -DE/DX = 0.0 ! ! A28 A(12,17,19) 99.0664 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.3442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1706 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4961 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9453 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.388 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2776 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7706 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.611 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3408 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6926 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 174.0953 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9467 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -6.5439 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8067 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1316 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -173.1768 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2386 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -110.3766 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) 165.2168 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) -5.816 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 61.8158 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) -22.5908 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 166.3764 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5754 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4563 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5965 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5225 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 28.432 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -174.6546 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -158.8376 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -1.9243 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1533 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8967 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9855 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0646 -DE/DX = 0.0 ! ! D35 D(13,11,12,17) -104.3094 -DE/DX = 0.0 ! ! D36 D(13,11,12,18) -76.3174 -DE/DX = 0.0 ! ! D37 D(11,12,17,3) -56.636 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 17:13:54 2018.