Entering Link 1 = C:\G09W\l1.exe PID= 1682. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %chk=D:\mod3\pt3\ii\azr07_tsguess.chk ------------------------------------------------------- # opt=(calcall,qst3,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9867 -1.42461 0. C 2.31261 -1.42461 0. C 3.14494 -2.72031 -0.00003 C 2.59365 -3.92618 -0.00005 C 0.35013 -4.34977 1.79769 C -0.37308 -3.23847 1.79547 H 0.39308 -2.34863 -0.00002 H 0.39311 -0.50057 0. H 2.90623 -0.5006 0.00003 H 4.23212 -2.56463 -0.00001 H 3.18722 -4.85022 -0.00006 H 1.50647 -4.08186 -0.00008 H 0.08549 -5.2314 1.19862 H 1.26231 -4.4632 2.39873 H -0.10844 -2.35683 2.39453 H -1.28526 -3.12504 1.19443 ------------------------------------ be transition state optimization AM1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59235 -0.30984 -0.67674 C 0.27282 0.40505 -0.70983 C 0.0227 1.51532 0. C 1.02439 2.1387 0.92804 C 2.21258 1.2224 1.23195 C 2.70619 0.5159 -0.02775 H 1.46922 -1.2535 -0.09958 H 1.89258 -0.50201 -1.73111 H -0.52707 -0.00094 -1.3465 H -0.96343 1.99173 -0.10285 H 1.42524 3.046 0.42319 H 0.51382 2.38553 1.88573 H 3.0429 1.84582 1.6328 H 1.89829 0.45713 1.9765 H 3.5475 -0.16067 0.24287 H 3.03951 1.28896 -0.7558 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.18161 2.88876 0. C 1.1443 2.88876 0. C 1.97663 1.59307 -0.00003 C 1.42534 0.3872 -0.00005 C -0.08305 0.32622 1.47271 C -0.7884 1.44885 1.48819 H -0.77523 1.96475 -0.00002 H -0.7752 3.8128 0. H 1.73792 3.81278 0.00003 H 3.06381 1.74875 -0.00001 H 2.01891 -0.53685 -0.00006 H 0.33817 0.23152 -0.00008 H -0.34221 -0.52888 0.8341 H 0.80765 0.17613 2.09746 H -0.52923 2.30395 2.1268 H -1.6791 1.59894 0.86344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 1.3259 1.5011 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R3 R(1,8) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.54 1.54 1.3413 calculate D2E/DX2 analyti! ! R5 R(2,9) 1.0983 1.0983 1.1 calculate D2E/DX2 analyti! ! R6 R(3,4) 1.3259 1.3259 1.5011 calculate D2E/DX2 analyti! ! R7 R(3,10) 1.0983 1.0983 1.1 calculate D2E/DX2 analyti! ! R8 R(4,11) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R9 R(4,12) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R10 R(5,6) 1.3259 1.3259 1.5263 calculate D2E/DX2 analyti! ! R11 R(5,7) 2.3093 2.6904 2.9079 calculate D2E/DX2 analyti! ! R12 R(5,12) 1.5348 2.1543 2.1601 calculate D2E/DX2 analyti! ! R13 R(5,13) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R14 R(5,14) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R15 R(6,7) 1.5752 2.1454 2.1601 calculate D2E/DX2 analyti! ! R16 R(6,12) 2.2285 2.7328 3.4588 calculate D2E/DX2 analyti! ! R17 R(6,15) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R18 R(6,16) 1.0983 1.0983 1.113 calculate D2E/DX2 analyti! ! R19 R(1,6) 2.1578 2.8919 1.5309 calculate D2E/DX2 analyti! ! R20 R(4,5) 2.109 2.906 1.5309 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 122.718 122.718 108.5402 calculate D2E/DX2 analyti! ! A2 A(2,1,8) 122.7159 122.7159 107.3653 calculate D2E/DX2 analyti! ! A3 A(7,1,8) 114.5661 114.5661 112.0054 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 122.7159 122.7159 123.1241 calculate D2E/DX2 analyti! ! A5 A(1,2,9) 122.718 122.718 118.438 calculate D2E/DX2 analyti! ! A6 A(3,2,9) 114.5661 114.5661 118.4379 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 122.7153 122.7153 123.1271 calculate D2E/DX2 analyti! ! A8 A(2,3,10) 114.5667 114.5667 118.4365 calculate D2E/DX2 analyti! ! A9 A(4,3,10) 122.718 122.718 118.4365 calculate D2E/DX2 analyti! ! A10 A(3,4,11) 122.7159 122.7159 107.3635 calculate D2E/DX2 analyti! ! A11 A(3,4,12) 122.718 122.718 108.5394 calculate D2E/DX2 analyti! ! A12 A(11,4,12) 114.5661 114.5661 112.0076 calculate D2E/DX2 analyti! ! A13 A(6,5,13) 122.7159 122.7159 108.3756 calculate D2E/DX2 analyti! ! A14 A(6,5,14) 122.718 122.718 108.9757 calculate D2E/DX2 analyti! ! A15 A(7,5,12) 60.9256 48.7998 113.3299 calculate D2E/DX2 analyti! ! A16 A(7,5,13) 96.3658 103.6777 146.3615 calculate D2E/DX2 analyti! ! A17 A(7,5,14) 134.6551 115.4195 69.4332 calculate D2E/DX2 analyti! ! A18 A(12,5,13) 57.2292 76.9367 100.1413 calculate D2E/DX2 analyti! ! A19 A(12,5,14) 108.3529 91.3595 86.8871 calculate D2E/DX2 analyti! ! A20 A(13,5,14) 114.5661 114.5661 110.7851 calculate D2E/DX2 analyti! ! A21 A(5,6,15) 122.7159 122.7159 108.9751 calculate D2E/DX2 analyti! ! A22 A(5,6,16) 122.718 122.718 108.3744 calculate D2E/DX2 analyti! ! A23 A(7,6,12) 62.8515 48.1251 95.6353 calculate D2E/DX2 analyti! ! A24 A(7,6,15) 107.001 92.1482 86.7328 calculate D2E/DX2 analyti! ! A25 A(7,6,16) 54.8703 78.2153 135.9459 calculate D2E/DX2 analyti! ! A26 A(12,6,15) 133.976 116.1293 132.3138 calculate D2E/DX2 analyti! ! A27 A(12,6,16) 96.0125 104.096 100.1521 calculate D2E/DX2 analyti! ! A28 A(15,6,16) 114.5661 114.5661 110.7866 calculate D2E/DX2 analyti! ! A29 A(1,7,5) 115.7815 129.3766 59.154 calculate D2E/DX2 analyti! ! A30 A(1,7,6) 106.2639 122.8182 42.2169 calculate D2E/DX2 analyti! ! A31 A(4,12,5) 105.2428 123.2955 42.2177 calculate D2E/DX2 analyti! ! A32 A(4,12,6) 115.0232 129.5742 27.5431 calculate D2E/DX2 analyti! ! A33 A(2,1,6) 106.332 118.048 113.0814 calculate D2E/DX2 analyti! ! A34 A(6,1,7) 44.4877 38.5695 108.5402 calculate D2E/DX2 analyti! ! A35 A(6,1,8) 114.1705 105.8779 107.3653 calculate D2E/DX2 analyti! ! A36 A(3,4,5) 108.884 116.9723 113.0844 calculate D2E/DX2 analyti! ! A37 A(5,4,11) 111.2367 107.1346 107.3635 calculate D2E/DX2 analyti! ! A38 A(5,4,12) 44.5967 38.2896 108.5394 calculate D2E/DX2 analyti! ! A39 A(4,5,6) 111.3548 107.3314 111.3588 calculate D2E/DX2 analyti! ! A40 A(4,5,13) 77.5975 88.0285 108.3755 calculate D2E/DX2 analyti! ! A41 A(4,5,14) 79.6974 73.285 108.9756 calculate D2E/DX2 analyti! ! A42 A(1,6,5) 114.038 105.6803 111.3608 calculate D2E/DX2 analyti! ! A43 A(1,6,15) 79.3451 73.8496 108.9752 calculate D2E/DX2 analyti! ! A44 A(1,6,16) 75.1995 89.1968 108.3744 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -0.0002 -0.0002 107.0644 calculate D2E/DX2 analyti! ! D2 D(7,1,2,9) -179.9998 -179.9998 -72.9355 calculate D2E/DX2 analyti! ! D3 D(8,1,2,3) -179.9988 -179.9988 -131.6734 calculate D2E/DX2 analyti! ! D4 D(8,1,2,9) 0.0016 0.0016 48.3267 calculate D2E/DX2 analyti! ! D5 D(2,1,7,5) 45.0936 59.8202 -89.4616 calculate D2E/DX2 analyti! ! D6 D(2,1,7,6) 79.8011 95.2083 -123.2717 calculate D2E/DX2 analyti! ! D7 D(8,1,7,5) -134.9077 -120.1811 152.1743 calculate D2E/DX2 analyti! ! D8 D(8,1,7,6) -100.2001 -84.793 118.3641 calculate D2E/DX2 analyti! ! D9 D(1,2,3,4) 0.0 0.0 -1.6096 calculate D2E/DX2 analyti! ! D10 D(1,2,3,10) -179.999 -179.999 178.3904 calculate D2E/DX2 analyti! ! D11 D(9,2,3,4) 179.9996 179.9996 178.3904 calculate D2E/DX2 analyti! ! D12 D(9,2,3,10) 0.0006 0.0006 -1.6096 calculate D2E/DX2 analyti! ! D13 D(2,3,4,11) -179.9991 -179.9991 104.8222 calculate D2E/DX2 analyti! ! D14 D(2,3,4,12) 0.0013 0.0013 -133.9144 calculate D2E/DX2 analyti! ! D15 D(10,3,4,11) -0.0002 -0.0002 -75.1778 calculate D2E/DX2 analyti! ! D16 D(10,3,4,12) -179.9998 -179.9998 46.0856 calculate D2E/DX2 analyti! ! D17 D(3,4,12,5) -84.0512 -93.2244 123.2745 calculate D2E/DX2 analyti! ! D18 D(3,4,12,6) -47.4793 -58.4771 108.4009 calculate D2E/DX2 analyti! ! D19 D(11,4,12,5) 95.9492 86.776 -118.3627 calculate D2E/DX2 analyti! ! D20 D(11,4,12,6) 132.5211 121.5233 -133.2363 calculate D2E/DX2 analyti! ! D21 D(13,5,6,15) -179.9988 -179.9988 62.5651 calculate D2E/DX2 analyti! ! D22 D(13,5,6,16) -0.0002 -0.0002 -58.0755 calculate D2E/DX2 analyti! ! D23 D(14,5,6,15) 0.0016 0.0016 -58.0748 calculate D2E/DX2 analyti! ! D24 D(14,5,6,16) -179.9998 -179.9998 -178.7155 calculate D2E/DX2 analyti! ! D25 D(12,5,7,1) -98.3989 -92.2805 89.3068 calculate D2E/DX2 analyti! ! D26 D(13,5,7,1) -145.1481 -150.7992 -96.7863 calculate D2E/DX2 analyti! ! D27 D(14,5,7,1) -10.8577 -24.6849 166.3045 calculate D2E/DX2 analyti! ! D28 D(7,5,12,4) 112.589 112.4704 -73.7871 calculate D2E/DX2 analyti! ! D29 D(13,5,12,4) -126.8272 -125.811 109.6374 calculate D2E/DX2 analyti! ! D30 D(14,5,12,4) -18.9259 -10.8879 -139.7956 calculate D2E/DX2 analyti! ! D31 D(12,6,7,1) -111.5783 -113.5168 87.5506 calculate D2E/DX2 analyti! ! D32 D(15,6,7,1) 19.6606 10.4176 -140.2333 calculate D2E/DX2 analyti! ! D33 D(16,6,7,1) 128.1085 125.0734 -23.3476 calculate D2E/DX2 analyti! ! D34 D(7,6,12,4) 99.878 91.2938 -107.6444 calculate D2E/DX2 analyti! ! D35 D(15,6,12,4) 12.0658 23.8549 161.6461 calculate D2E/DX2 analyti! ! D36 D(16,6,12,4) 145.108 150.7691 31.0613 calculate D2E/DX2 analyti! ! D37 D(6,1,2,3) 45.9457 44.7094 -13.4317 calculate D2E/DX2 analyti! ! D38 D(6,1,2,9) -134.0538 -135.2901 166.5683 calculate D2E/DX2 analyti! ! D39 D(2,1,6,5) -42.4658 -37.6756 42.7312 calculate D2E/DX2 analyti! ! D40 D(2,1,6,15) 78.7502 82.5323 162.9752 calculate D2E/DX2 analyti! ! D41 D(2,1,6,16) -162.0889 -161.5598 -76.3841 calculate D2E/DX2 analyti! ! D42 D(7,1,6,5) 77.8943 70.6351 -77.7649 calculate D2E/DX2 analyti! ! D43 D(7,1,6,15) -160.8896 -169.1571 42.479 calculate D2E/DX2 analyti! ! D44 D(7,1,6,16) -41.7287 -53.2491 163.1197 calculate D2E/DX2 analyti! ! D45 D(8,1,6,5) 179.045 -179.6965 160.9729 calculate D2E/DX2 analyti! ! D46 D(8,1,6,15) -59.7389 -59.4887 -78.7831 calculate D2E/DX2 analyti! ! D47 D(8,1,6,16) 59.4219 56.4193 41.8576 calculate D2E/DX2 analyti! ! D48 D(2,3,4,5) -47.5647 -43.9591 -13.4178 calculate D2E/DX2 analyti! ! D49 D(10,3,4,5) 132.4342 136.0398 166.5822 calculate D2E/DX2 analyti! ! D50 D(3,4,5,6) 40.8379 37.9808 42.7163 calculate D2E/DX2 analyti! ! D51 D(3,4,5,13) 161.382 161.7448 161.8326 calculate D2E/DX2 analyti! ! D52 D(3,4,5,14) -80.413 -81.8525 -77.5275 calculate D2E/DX2 analyti! ! D53 D(11,4,5,6) 179.0628 -179.6928 -75.5238 calculate D2E/DX2 analyti! ! D54 D(11,4,5,13) -60.393 -55.9288 43.5925 calculate D2E/DX2 analyti! ! D55 D(11,4,5,14) 57.8119 60.4739 164.2324 calculate D2E/DX2 analyti! ! D56 D(12,4,5,6) -76.9827 -71.538 163.2129 calculate D2E/DX2 analyti! ! D57 D(12,4,5,13) 43.5614 52.226 -77.6708 calculate D2E/DX2 analyti! ! D58 D(12,4,5,14) 161.7664 168.6287 42.9691 calculate D2E/DX2 analyti! ! D59 D(4,5,6,1) 1.3177 -0.3138 -58.0745 calculate D2E/DX2 analyti! ! D60 D(4,5,6,15) -91.3128 -80.9293 -178.3186 calculate D2E/DX2 analyti! ! D61 D(4,5,6,16) 88.6859 99.0693 61.0408 calculate D2E/DX2 analyti! ! D62 D(13,5,6,1) -87.3683 -99.3833 -177.1908 calculate D2E/DX2 analyti! ! D63 D(14,5,6,1) 92.6321 80.6171 62.1692 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181612 2.888763 0.000000 2 6 0 1.144304 2.888763 0.000000 3 6 0 1.976635 1.593068 -0.000027 4 6 0 1.425339 0.387196 -0.000051 5 6 0 -0.083050 0.326220 1.472714 6 6 0 -0.788402 1.448847 1.488191 7 1 0 -0.775228 1.964749 -0.000022 8 1 0 -0.775197 3.812801 0.000000 9 1 0 1.737920 3.812777 0.000026 10 1 0 3.063808 1.748748 -0.000006 11 1 0 2.018914 -0.536848 -0.000056 12 1 0 0.338166 0.231515 -0.000076 13 1 0 -0.342207 -0.528879 0.834096 14 1 0 0.807648 0.176127 2.097463 15 1 0 -0.529235 2.303953 2.126795 16 1 0 -1.679102 1.598939 0.863445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 C 2.517311 1.540000 0.000000 4 C 2.973235 2.517303 1.325916 0.000000 5 C 2.957233 3.200298 2.831284 2.109026 0.000000 6 C 2.157838 2.832565 3.143409 2.870996 1.325916 7 H 1.098263 2.130353 2.776850 2.707613 2.309294 8 H 1.098267 2.130336 3.535505 4.071502 3.847622 9 H 2.130353 1.098263 2.232508 3.439812 4.200097 10 H 3.439823 2.232516 1.098263 2.130353 3.754358 11 H 4.071502 3.535499 2.130336 1.098267 2.707802 12 H 2.707606 2.776837 2.130353 1.098263 1.534765 13 H 3.521616 3.819123 3.251990 2.158521 1.098267 14 H 3.568806 3.445443 2.788138 2.196739 1.098263 15 H 2.232958 2.768753 3.362754 3.466669 2.130336 16 H 2.156771 3.221926 3.756332 3.442601 2.130353 6 7 8 9 10 6 C 0.000000 7 H 1.575153 0.000000 8 H 2.793414 1.848052 0.000000 9 H 3.766312 3.119474 2.513117 0.000000 10 H 4.140555 3.845107 4.358700 2.453200 0.000000 11 H 3.746851 3.750362 5.169768 4.358692 2.513117 12 H 2.228450 2.060035 3.750357 3.845094 3.119474 13 H 2.130336 2.664852 4.442226 4.885956 4.181417 14 H 2.130353 3.178696 4.486663 4.299985 3.458724 15 H 1.098267 2.167700 2.619232 3.455385 4.212065 16 H 1.098263 1.302452 2.542394 4.162044 4.823193 11 12 13 14 15 11 H 0.000000 12 H 1.848052 0.000000 13 H 2.504149 1.317933 0.000000 14 H 2.524893 2.150152 1.848052 0.000000 15 H 4.368834 3.093697 3.119453 2.513117 0.000000 16 H 4.356896 2.585514 2.513117 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701969 -1.381488 -0.385386 2 6 0 -1.467910 -0.457038 0.177446 3 6 0 -1.104570 1.039484 0.174670 4 6 0 -0.000473 1.507803 -0.390750 5 6 0 1.634849 0.325738 0.222795 6 6 0 1.318513 -0.961694 0.245241 7 1 0 0.242942 -1.141981 -0.891311 8 1 0 -0.961098 -2.448745 -0.383422 9 1 0 -2.412819 -0.696545 0.683375 10 1 0 -1.834014 1.687392 0.678959 11 1 0 0.258664 2.575058 -0.392724 12 1 0 0.728970 0.859895 -0.895043 13 1 0 2.027619 0.824938 -0.673152 14 1 0 1.525335 0.979277 1.098623 15 1 0 0.925725 -1.460889 1.141182 16 1 0 1.428031 -1.615234 -0.630586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4214193 3.8406692 2.2739152 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9631519232 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.224651982001 A.U. after 14 cycles Convg = 0.2220D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.31D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.73D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.20D-04 Max=4.41D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.56D-05 Max=6.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.68D-05 Max=1.24D-04 LinEq1: Iter= 6 NonCon= 51 RMS=3.14D-06 Max=1.71D-05 LinEq1: Iter= 7 NonCon= 26 RMS=3.69D-07 Max=2.03D-06 LinEq1: Iter= 8 NonCon= 3 RMS=4.39D-08 Max=1.85D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.80D-09 Max=3.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.39387 -1.19634 -1.15204 -0.86333 -0.85391 Alpha occ. eigenvalues -- -0.66604 -0.63315 -0.60047 -0.55440 -0.51478 Alpha occ. eigenvalues -- -0.49806 -0.47514 -0.44899 -0.42241 -0.40865 Alpha occ. eigenvalues -- -0.34372 -0.32576 Alpha virt. eigenvalues -- 0.02981 0.04750 0.09578 0.13804 0.14151 Alpha virt. eigenvalues -- 0.14932 0.15610 0.15940 0.17116 0.18294 Alpha virt. eigenvalues -- 0.18538 0.19442 0.19940 0.20891 0.21033 Alpha virt. eigenvalues -- 0.21073 0.22495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147275 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.248586 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.230781 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.249141 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 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 0.837886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888427 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877674 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.888409 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833971 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.889988 0.000000 0.000000 0.000000 14 H 0.000000 0.875060 0.000000 0.000000 15 H 0.000000 0.000000 0.875180 0.000000 16 H 0.000000 0.000000 0.000000 0.887580 Mulliken atomic charges: 1 1 C -0.246146 2 C -0.146042 3 C -0.147275 4 C -0.248586 5 C -0.230781 6 C -0.249141 7 H 0.162114 8 H 0.111573 9 H 0.122147 10 H 0.122326 11 H 0.111591 12 H 0.166029 13 H 0.110012 14 H 0.124940 15 H 0.124820 16 H 0.112420 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027541 2 C -0.023895 3 C -0.024949 4 C 0.029034 5 C 0.004171 6 C -0.011902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.237763 2 C -0.115265 3 C -0.117119 4 C -0.237641 5 C -0.144626 6 C -0.183842 7 H 0.145813 8 H 0.096082 9 H 0.102890 10 H 0.104709 11 H 0.096813 12 H 0.144169 13 H 0.072240 14 H 0.097643 15 H 0.098555 16 H 0.077336 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004132 2 C -0.012375 3 C -0.012409 4 C 0.003341 5 C 0.025257 6 C -0.007951 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2677 Y= -0.0165 Z= -0.1061 Tot= 0.2885 N-N= 1.429631519232D+02 E-N=-2.099737857701D+02 KE=-5.280109763754D+01 Exact polarizability: 56.285 4.232 73.029 -13.770 3.090 29.671 Approx polarizability: 43.291 3.576 57.653 -11.591 2.554 21.424 Calling FoFJK, ICntrl= 100127 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 0.015811070 0.042706626 -0.037341053 2 6 0.053534186 -0.053540074 -0.004231531 3 6 -0.025794371 0.071832917 -0.004507742 4 6 0.049986501 -0.001418050 -0.041142099 5 6 -0.024505479 -0.021004234 0.070196603 6 6 -0.028261486 -0.011059540 0.067985974 7 1 0.007301323 0.013487744 -0.058322435 8 1 0.000741565 0.001001645 0.001464103 9 1 0.001257577 -0.001025237 0.000845732 10 1 -0.000409949 0.001552624 0.000828641 11 1 0.001565693 0.000140371 0.000867552 12 1 0.014809709 0.002966137 -0.064644517 13 1 -0.028180524 -0.025199682 0.022981392 14 1 -0.002428612 -0.002442341 0.011470585 15 1 -0.002586633 -0.001583329 0.009904511 16 1 -0.032840570 -0.016415577 0.023644285 ------------------------------------------------------------------- Cartesian Forces: Max 0.071832917 RMS 0.029910380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068072289 RMS 0.013499682 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.00028 0.00329 0.00409 0.00675 0.00821 Eigenvalues --- 0.01322 0.01507 0.01588 0.01761 0.01817 Eigenvalues --- 0.01919 0.02020 0.02143 0.02572 0.02808 Eigenvalues --- 0.02940 0.03595 0.03747 0.04179 0.04396 Eigenvalues --- 0.04874 0.05233 0.06544 0.07604 0.09613 Eigenvalues --- 0.10484 0.11265 0.12791 0.25016 0.25570 Eigenvalues --- 0.27081 0.34230 0.34361 0.36139 0.36265 Eigenvalues --- 0.36610 0.36652 0.36945 0.37598 0.50646 Eigenvalues --- 0.71744 0.765921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D59 D33 D39 D50 D29 1 0.24191 -0.20478 -0.20161 -0.19801 -0.18690 D41 D51 D62 D45 D53 1 -0.18592 -0.18404 0.18366 -0.18253 -0.17836 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01794 -0.01794 0.10584 0.06544 2 R2 0.00658 -0.00658 -0.00176 0.00329 3 R3 0.00119 -0.00119 0.00095 0.00409 4 R4 -0.01897 0.01897 0.00078 0.00675 5 R5 0.00014 -0.00014 0.00115 0.00821 6 R6 0.00734 -0.00734 0.00415 0.01322 7 R7 0.00014 -0.00014 0.00768 0.01507 8 R8 0.00119 -0.00119 -0.00239 0.01588 9 R9 -0.01919 0.01919 -0.00174 0.01761 10 R10 0.06655 -0.06655 -0.00178 0.01817 11 R11 -0.19901 0.19901 -0.00106 0.01919 12 R12 -0.29694 0.29694 0.00214 0.02020 13 R13 0.00119 -0.00119 -0.00103 0.02143 14 R14 0.00119 -0.00119 -0.00593 0.02572 15 R15 -0.31690 0.31690 -0.00243 0.02808 16 R16 -0.16127 0.16127 0.00346 0.02940 17 R17 0.00119 -0.00119 -0.00880 0.03595 18 R18 0.00119 -0.00119 0.00160 0.03747 19 R19 -0.41747 0.41747 -0.00746 0.04179 20 R20 -0.46796 0.46796 -0.02373 0.04396 21 A1 -0.05317 0.05317 0.00902 0.04874 22 A2 0.01971 -0.01971 -0.00834 0.05233 23 A3 0.03345 -0.03345 0.00056 0.00028 24 A4 0.01598 -0.01598 -0.00292 0.07604 25 A5 -0.01104 0.01104 0.00333 0.09613 26 A6 -0.00494 0.00494 -0.01076 0.10484 27 A7 0.00376 -0.00376 -0.00108 0.11265 28 A8 0.00117 -0.00117 0.00155 0.12791 29 A9 -0.00493 0.00493 0.00717 0.25016 30 A10 0.02819 -0.02819 0.02569 0.25570 31 A11 0.01066 -0.01066 -0.02633 0.27081 32 A12 -0.03884 0.03884 0.00449 0.34230 33 A13 -0.01964 0.01964 0.00376 0.34361 34 A14 -0.00678 0.00678 -0.00012 0.36139 35 A15 0.07358 -0.07358 -0.00182 0.36265 36 A16 -0.01926 0.01926 -0.00080 0.36610 37 A17 0.09313 -0.09313 0.00650 0.36652 38 A18 -0.09592 0.09592 -0.01105 0.36945 39 A19 0.10820 -0.10820 0.00139 0.37598 40 A20 0.02642 -0.02642 0.00871 0.50646 41 A21 0.00742 -0.00742 0.00000 0.71744 42 A22 0.01156 -0.01156 0.01255 0.76592 43 A23 0.07073 -0.07073 0.000001000.00000 44 A24 0.08730 -0.08730 0.000001000.00000 45 A25 -0.12042 0.12042 0.000001000.00000 46 A26 0.10713 -0.10713 0.000001000.00000 47 A27 -0.02139 0.02139 0.000001000.00000 48 A28 -0.01897 0.01897 0.000001000.00000 49 A29 -0.04507 0.04507 0.000001000.00000 50 A30 -0.10015 0.10015 0.000001000.00000 51 A31 -0.13557 0.13557 0.000001000.00000 52 A32 -0.10334 0.10334 0.000001000.00000 53 A33 -0.08634 0.08634 0.000001000.00000 54 A34 0.02469 -0.02469 0.000001000.00000 55 A35 0.08433 -0.08433 0.000001000.00000 56 A36 -0.06611 0.06611 0.000001000.00000 57 A37 0.05232 -0.05232 0.000001000.00000 58 A38 0.05125 -0.05125 0.000001000.00000 59 A39 0.03393 -0.03393 0.000001000.00000 60 A40 -0.01816 0.01816 0.000001000.00000 61 A41 0.03715 -0.03715 0.000001000.00000 62 A42 0.04947 -0.04947 0.000001000.00000 63 A43 0.01741 -0.01741 0.000001000.00000 64 A44 -0.07794 0.07794 0.000001000.00000 65 D1 0.00876 -0.00876 0.000001000.00000 66 D2 0.02030 -0.02030 0.000001000.00000 67 D3 0.04847 -0.04847 0.000001000.00000 68 D4 0.06001 -0.06001 0.000001000.00000 69 D5 -0.07885 0.07885 0.000001000.00000 70 D6 -0.06102 0.06102 0.000001000.00000 71 D7 -0.11558 0.11558 0.000001000.00000 72 D8 -0.09775 0.09775 0.000001000.00000 73 D9 0.01240 -0.01240 0.000001000.00000 74 D10 0.01843 -0.01843 0.000001000.00000 75 D11 0.00172 -0.00172 0.000001000.00000 76 D12 0.00775 -0.00775 0.000001000.00000 77 D13 -0.06499 0.06499 0.000001000.00000 78 D14 -0.00754 0.00754 0.000001000.00000 79 D15 -0.07151 0.07151 0.000001000.00000 80 D16 -0.01406 0.01406 0.000001000.00000 81 D17 0.07953 -0.07953 0.000001000.00000 82 D18 0.08953 -0.08953 0.000001000.00000 83 D19 0.13268 -0.13268 0.000001000.00000 84 D20 0.14268 -0.14268 0.000001000.00000 85 D21 -0.04692 0.04692 0.000001000.00000 86 D22 -0.05083 0.05083 0.000001000.00000 87 D23 0.01055 -0.01055 0.000001000.00000 88 D24 0.00664 -0.00664 0.000001000.00000 89 D25 -0.10319 0.10319 0.000001000.00000 90 D26 -0.04219 0.04219 0.000001000.00000 91 D27 0.08088 -0.08088 0.000001000.00000 92 D28 -0.01251 0.01251 0.000001000.00000 93 D29 -0.02353 0.02353 0.000001000.00000 94 D30 -0.06698 0.06698 0.000001000.00000 95 D31 -0.06475 0.06475 0.000001000.00000 96 D32 0.01656 -0.01656 0.000001000.00000 97 D33 -0.07310 0.07310 0.000001000.00000 98 D34 0.05339 -0.05339 0.000001000.00000 99 D35 -0.08784 0.08784 0.000001000.00000 100 D36 -0.03921 0.03921 0.000001000.00000 101 D37 -0.00276 0.00276 0.000001000.00000 102 D38 0.00878 -0.00878 0.000001000.00000 103 D39 -0.01566 0.01566 0.000001000.00000 104 D40 0.00205 -0.00205 0.000001000.00000 105 D41 0.00244 -0.00244 0.000001000.00000 106 D42 -0.01204 0.01204 0.000001000.00000 107 D43 0.00567 -0.00567 0.000001000.00000 108 D44 0.00606 -0.00606 0.000001000.00000 109 D45 -0.03724 0.03724 0.000001000.00000 110 D46 -0.01952 0.01952 0.000001000.00000 111 D47 -0.01914 0.01914 0.000001000.00000 112 D48 -0.03059 0.03059 0.000001000.00000 113 D49 -0.03711 0.03711 0.000001000.00000 114 D50 0.02767 -0.02767 0.000001000.00000 115 D51 -0.00015 0.00015 0.000001000.00000 116 D52 0.02122 -0.02122 0.000001000.00000 117 D53 0.05378 -0.05378 0.000001000.00000 118 D54 0.02596 -0.02596 0.000001000.00000 119 D55 0.04733 -0.04733 0.000001000.00000 120 D56 -0.04386 0.04386 0.000001000.00000 121 D57 -0.07168 0.07168 0.000001000.00000 122 D58 -0.05031 0.05031 0.000001000.00000 123 D59 0.00319 -0.00319 0.000001000.00000 124 D60 -0.05546 0.05546 0.000001000.00000 125 D61 -0.05937 0.05937 0.000001000.00000 126 D62 0.01173 -0.01173 0.000001000.00000 127 D63 0.06920 -0.06920 0.000001000.00000 RFO step: Lambda0=1.435020640D-01 Lambda=-2.32704901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.205 Iteration 1 RMS(Cart)= 0.02331191 RMS(Int)= 0.00056792 Iteration 2 RMS(Cart)= 0.00037564 RMS(Int)= 0.00029818 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.01829 0.00000 0.00873 0.00860 2.51421 R2 2.07542 0.01531 0.00000 0.00440 0.00426 2.07968 R3 2.07542 0.00044 0.00000 -0.00026 -0.00026 2.07516 R4 2.91018 -0.06807 0.00000 -0.03112 -0.03129 2.87889 R5 2.07542 -0.00018 0.00000 0.00126 0.00126 2.07667 R6 2.50562 0.01876 0.00000 0.00557 0.00553 2.51114 R7 2.07542 -0.00019 0.00000 0.00126 0.00126 2.07668 R8 2.07542 0.00073 0.00000 0.00039 0.00039 2.07581 R9 2.07542 0.01721 0.00000 -0.00297 -0.00286 2.07256 R10 2.50562 0.00619 0.00000 0.02166 0.02136 2.52697 R11 4.36393 0.02575 0.00000 -0.04307 -0.04317 4.32076 R12 2.90028 0.04566 0.00000 -0.05465 -0.05412 2.84617 R13 2.07542 0.01291 0.00000 0.00216 0.00216 2.07759 R14 2.07542 0.00489 0.00000 0.00027 0.00027 2.07568 R15 2.97661 0.04168 0.00000 -0.06507 -0.06475 2.91186 R16 4.21116 0.02852 0.00000 -0.01740 -0.01710 4.19406 R17 2.07542 0.00392 0.00000 0.00045 0.00045 2.07587 R18 2.07542 0.01094 0.00000 0.00199 0.00199 2.07741 R19 4.07772 0.05548 0.00000 -0.10303 -0.10312 3.97460 R20 3.98548 0.06084 0.00000 -0.12036 -0.12065 3.86483 A1 2.14183 0.00279 0.00000 -0.01764 -0.01755 2.12428 A2 2.14180 -0.00300 0.00000 0.00472 0.00484 2.14664 A3 1.99956 0.00021 0.00000 0.01293 0.01254 2.01210 A4 2.14180 0.00444 0.00000 0.00680 0.00647 2.14827 A5 2.14183 -0.00055 0.00000 -0.00804 -0.00788 2.13396 A6 1.99956 -0.00389 0.00000 0.00124 0.00140 2.00096 A7 2.14179 0.00378 0.00000 0.00395 0.00372 2.14550 A8 1.99957 -0.00354 0.00000 0.00297 0.00309 2.00265 A9 2.14183 -0.00023 0.00000 -0.00692 -0.00680 2.13503 A10 2.14180 -0.00281 0.00000 0.00692 0.00680 2.14860 A11 2.14183 0.00224 0.00000 0.00885 0.00933 2.15116 A12 1.99956 0.00056 0.00000 -0.01577 -0.01641 1.98315 A13 2.14180 -0.00098 0.00000 -0.00916 -0.00946 2.13234 A14 2.14183 -0.00183 0.00000 -0.00402 -0.00415 2.13768 A15 1.06335 -0.01686 0.00000 0.01618 0.01604 1.07939 A16 1.68190 0.00307 0.00000 -0.00246 -0.00286 1.67904 A17 2.35017 -0.00516 0.00000 0.03290 0.03229 2.38246 A18 0.99884 0.02186 0.00000 -0.01421 -0.01447 0.98437 A19 1.89111 0.00186 0.00000 0.04318 0.04290 1.93401 A20 1.99956 0.00281 0.00000 0.01318 0.01263 2.01219 A21 2.14180 -0.00172 0.00000 0.00093 0.00106 2.14286 A22 2.14183 -0.00170 0.00000 0.00369 0.00349 2.14532 A23 1.09697 -0.01795 0.00000 0.01142 0.01102 1.10798 A24 1.86752 0.00195 0.00000 0.03578 0.03556 1.90308 A25 0.95767 0.02201 0.00000 -0.02056 -0.02044 0.93722 A26 2.33832 -0.00563 0.00000 0.03882 0.03839 2.37671 A27 1.67573 0.00228 0.00000 -0.00376 -0.00370 1.67204 A28 1.99956 0.00342 0.00000 -0.00463 -0.00472 1.99483 A29 2.02077 0.00108 0.00000 -0.01689 -0.01652 2.00425 A30 1.85465 0.00564 0.00000 -0.03396 -0.03411 1.82054 A31 1.83683 0.00625 0.00000 -0.04872 -0.04898 1.78786 A32 2.00753 0.00124 0.00000 -0.04203 -0.04182 1.96571 A33 1.85584 0.00674 0.00000 -0.03081 -0.03079 1.82505 A34 0.77646 -0.00123 0.00000 0.01308 0.01288 0.78934 A35 1.99265 -0.00308 0.00000 0.03261 0.03266 2.02531 A36 1.90038 0.00581 0.00000 -0.02647 -0.02644 1.87394 A37 1.94145 -0.00217 0.00000 0.02391 0.02443 1.96587 A38 0.77836 -0.00121 0.00000 0.02429 0.02422 0.80257 A39 1.94351 -0.01088 0.00000 0.00763 0.00765 1.95116 A40 1.35433 0.01816 0.00000 0.01178 0.01198 1.36631 A41 1.39098 0.00663 0.00000 0.02426 0.02408 1.41506 A42 1.99034 -0.01109 0.00000 0.00942 0.00966 1.99999 A43 1.38483 0.00609 0.00000 0.01645 0.01595 1.40078 A44 1.31248 0.01849 0.00000 -0.01132 -0.01128 1.30120 D1 0.00000 0.00401 0.00000 0.00755 0.00751 0.00750 D2 -3.14159 0.00031 0.00000 0.00961 0.00952 -3.13207 D3 -3.14157 0.00604 0.00000 0.02816 0.02814 -3.11343 D4 0.00003 0.00233 0.00000 0.03021 0.03016 0.03019 D5 0.78703 0.00559 0.00000 -0.02287 -0.02301 0.76402 D6 1.39279 0.00691 0.00000 -0.01973 -0.01984 1.37296 D7 -2.35458 0.00371 0.00000 -0.04194 -0.04215 -2.39673 D8 -1.74882 0.00503 0.00000 -0.03880 -0.03898 -1.78780 D9 0.00000 0.00011 0.00000 0.00588 0.00571 0.00571 D10 -3.14158 -0.00318 0.00000 0.00648 0.00628 -3.13529 D11 3.14159 0.00354 0.00000 0.00398 0.00384 -3.13776 D12 0.00001 0.00025 0.00000 0.00458 0.00441 0.00442 D13 -3.14158 -0.00578 0.00000 -0.03515 -0.03545 3.10616 D14 0.00002 -0.00377 0.00000 -0.00809 -0.00854 -0.00852 D15 0.00000 -0.00222 0.00000 -0.03580 -0.03606 -0.03607 D16 -3.14159 -0.00021 0.00000 -0.00874 -0.00915 3.13245 D17 -1.46697 -0.00602 0.00000 0.03399 0.03377 -1.43320 D18 -0.82867 -0.00573 0.00000 0.03002 0.03027 -0.79840 D19 1.67463 -0.00416 0.00000 0.05902 0.05837 1.73300 D20 2.31293 -0.00387 0.00000 0.05505 0.05488 2.36781 D21 -3.14157 -0.01542 0.00000 -0.04404 -0.04390 3.09772 D22 0.00000 -0.00012 0.00000 -0.02313 -0.02313 -0.02313 D23 0.00003 0.00045 0.00000 0.00585 0.00580 0.00582 D24 -3.14159 0.01575 0.00000 0.02676 0.02656 -3.11502 D25 -1.71739 0.00867 0.00000 -0.03887 -0.03944 -1.75682 D26 -2.53331 -0.00633 0.00000 -0.03307 -0.03349 -2.56680 D27 -0.18950 -0.00249 0.00000 0.02379 0.02486 -0.16464 D28 1.96505 -0.00597 0.00000 -0.01358 -0.01292 1.95213 D29 -2.21355 -0.00544 0.00000 -0.02028 -0.01999 -2.23355 D30 -0.33032 -0.00006 0.00000 -0.03108 -0.03176 -0.36208 D31 -1.94741 0.00637 0.00000 -0.02270 -0.02307 -1.97047 D32 0.34314 0.00001 0.00000 0.00566 0.00599 0.34913 D33 2.23592 0.00488 0.00000 -0.02470 -0.02534 2.21058 D34 1.74320 -0.00844 0.00000 0.01323 0.01368 1.75688 D35 0.21059 0.00324 0.00000 -0.03014 -0.03111 0.17948 D36 2.53261 0.00653 0.00000 -0.00293 -0.00260 2.53001 D37 0.80190 0.00605 0.00000 0.00831 0.00819 0.81010 D38 -2.33968 0.00234 0.00000 0.01037 0.01021 -2.32947 D39 -0.74117 0.00179 0.00000 -0.00969 -0.00982 -0.75099 D40 1.37445 0.00183 0.00000 -0.00150 -0.00133 1.37312 D41 -2.82899 -0.00361 0.00000 -0.00916 -0.00901 -2.83799 D42 1.35951 -0.00064 0.00000 -0.00757 -0.00774 1.35177 D43 -2.80805 -0.00060 0.00000 0.00063 0.00075 -2.80730 D44 -0.72830 -0.00604 0.00000 -0.00704 -0.00692 -0.73523 D45 3.12492 0.00228 0.00000 -0.01642 -0.01643 3.10849 D46 -1.04264 0.00232 0.00000 -0.00822 -0.00794 -1.05058 D47 1.03711 -0.00312 0.00000 -0.01589 -0.01561 1.02150 D48 -0.83016 -0.00529 0.00000 -0.02126 -0.02097 -0.85113 D49 2.31141 -0.00173 0.00000 -0.02191 -0.02158 2.28983 D50 0.71276 -0.00162 0.00000 0.01525 0.01519 0.72795 D51 2.81665 0.00348 0.00000 0.00904 0.00889 2.82554 D52 -1.40347 -0.00168 0.00000 0.01096 0.01067 -1.39280 D53 3.12524 -0.00208 0.00000 0.02226 0.02229 -3.13566 D54 -1.05406 0.00303 0.00000 0.01605 0.01599 -1.03807 D55 1.00901 -0.00214 0.00000 0.01797 0.01776 1.02677 D56 -1.34360 0.00061 0.00000 -0.01939 -0.01902 -1.36262 D57 0.76029 0.00571 0.00000 -0.02560 -0.02532 0.73497 D58 2.82336 0.00054 0.00000 -0.02369 -0.02354 2.79981 D59 0.02300 -0.00043 0.00000 -0.00021 -0.00028 0.02272 D60 -1.59371 -0.00005 0.00000 -0.02797 -0.02780 -1.62151 D61 1.54786 0.01525 0.00000 -0.00706 -0.00703 1.54083 D62 -1.52486 -0.01580 0.00000 -0.01629 -0.01638 -1.54124 D63 1.61674 0.00007 0.00000 0.03360 0.03332 1.65005 Item Value Threshold Converged? Maximum Force 0.068072 0.000450 NO RMS Force 0.013500 0.000300 NO Maximum Displacement 0.081112 0.001800 NO RMS Displacement 0.023290 0.001200 NO Predicted change in Energy= 2.158040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200305 2.880494 0.005904 2 6 0 1.130050 2.871929 0.020674 3 6 0 1.953490 1.590205 0.023797 4 6 0 1.405697 0.379665 0.005617 5 6 0 -0.041378 0.342599 1.450387 6 6 0 -0.754664 1.473559 1.467735 7 1 0 -0.784804 1.948029 0.002026 8 1 0 -0.792065 3.805109 -0.022263 9 1 0 1.722589 3.797335 0.033513 10 1 0 3.041632 1.742614 0.042917 11 1 0 1.996568 -0.545857 -0.024792 12 1 0 0.322207 0.209973 -0.005166 13 1 0 -0.324613 -0.518695 0.828571 14 1 0 0.840020 0.191282 2.088143 15 1 0 -0.503808 2.324996 2.114912 16 1 0 -1.651915 1.623502 0.850515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330465 0.000000 3 C 2.510777 1.523444 0.000000 4 C 2.972102 2.507507 1.328840 0.000000 5 C 2.924500 3.132704 2.751578 2.045180 0.000000 6 C 2.103267 2.757096 3.071265 2.828702 1.337217 7 H 1.100520 2.126171 2.761660 2.694082 2.286447 8 H 1.098129 2.137100 3.527888 4.069964 3.836822 9 H 2.130465 1.098928 2.219197 3.432444 4.129687 10 H 3.436029 2.220358 1.098930 2.129626 3.666874 11 H 4.070267 3.526213 2.137048 1.098473 2.668095 12 H 2.721180 2.781957 2.137045 1.096751 1.506126 13 H 3.499531 3.776914 3.207004 2.116194 1.099411 14 H 3.556664 3.397708 2.730994 2.166193 1.098404 15 H 2.201955 2.711911 3.309229 3.446687 2.141340 16 H 2.097752 3.160148 3.699124 3.407341 2.143453 6 7 8 9 10 6 C 0.000000 7 H 1.540887 0.000000 8 H 2.767240 1.857252 0.000000 9 H 3.686966 3.115757 2.515285 0.000000 10 H 4.063787 3.832164 4.353776 2.441688 0.000000 11 H 3.724910 3.735802 5.167919 4.352216 2.516713 12 H 2.219400 2.060671 3.763894 3.851199 3.121950 13 H 2.136012 2.641909 4.431446 4.842651 4.130664 14 H 2.138261 3.174602 4.491911 4.243118 3.381816 15 H 1.098505 2.164567 2.615596 3.384796 4.147587 16 H 1.099319 1.255839 2.502097 4.096378 4.764009 11 12 13 14 15 11 H 0.000000 12 H 1.837158 0.000000 13 H 2.473227 1.282362 0.000000 14 H 2.519021 2.156483 1.856599 0.000000 15 H 4.367151 3.106502 3.126238 2.521771 0.000000 16 H 4.334017 2.574376 2.520163 3.129332 1.846332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983846 -1.194350 -0.393131 2 6 0 -1.506302 -0.111611 0.176828 3 6 0 -0.813187 1.245028 0.176349 4 6 0 0.365927 1.453565 -0.399860 5 6 0 1.624843 -0.029386 0.231605 6 6 0 1.016896 -1.220184 0.255015 7 1 0 -0.005583 -1.168138 -0.896576 8 1 0 -1.496351 -2.165318 -0.414260 9 1 0 -2.478159 -0.129524 0.689485 10 1 0 -1.364660 2.043482 0.692098 11 1 0 0.853307 2.437533 -0.430038 12 1 0 0.933056 0.666285 -0.911150 13 1 0 2.148453 0.343169 -0.660438 14 1 0 1.675952 0.624226 1.112895 15 1 0 0.525546 -1.619502 1.152697 16 1 0 0.982458 -1.890586 -0.615547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4227499 4.0111423 2.3417823 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6975402787 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.246178652195 A.U. after 14 cycles Convg = 0.3685D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=3.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.10D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.21D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.47D-04 Max=7.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.64D-04 Max=1.23D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.38D-05 Max=2.76D-04 LinEq1: Iter= 6 NonCon= 51 RMS=4.86D-06 Max=1.99D-05 LinEq1: Iter= 7 NonCon= 44 RMS=5.07D-07 Max=2.67D-06 LinEq1: Iter= 8 NonCon= 3 RMS=6.38D-08 Max=2.96D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=6.80D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=7.38D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.021728042 0.044779234 -0.043128538 2 6 0.049599747 -0.046706749 -0.004357805 3 6 -0.021978448 0.067494539 -0.005337802 4 6 0.054287987 -0.001203925 -0.045775653 5 6 -0.032230871 -0.012015405 0.078103541 6 6 -0.023498713 -0.020895915 0.076117531 7 1 0.006415968 0.015163903 -0.066219496 8 1 0.000944623 0.000460118 0.002852153 9 1 0.001109207 -0.000720824 0.000633436 10 1 -0.000297291 0.001274785 0.000510276 11 1 0.002749151 0.000647395 0.002326045 12 1 0.012714190 0.002821762 -0.072399049 13 1 -0.030005285 -0.026377227 0.026389113 14 1 -0.003177743 -0.002664758 0.011970146 15 1 -0.002280582 -0.002566311 0.010839388 16 1 -0.036079982 -0.019490623 0.027476714 ------------------------------------------------------------------- Cartesian Forces: Max 0.078103541 RMS 0.031717548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067771128 RMS 0.014395832 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- 0.00020 0.00186 0.00330 0.00583 0.00837 Eigenvalues --- 0.01238 0.01576 0.01634 0.01763 0.01825 Eigenvalues --- 0.01935 0.02094 0.02236 0.02615 0.02883 Eigenvalues --- 0.02997 0.03663 0.03820 0.04188 0.04642 Eigenvalues --- 0.04968 0.05283 0.05923 0.07761 0.10105 Eigenvalues --- 0.10736 0.11388 0.12964 0.24914 0.25472 Eigenvalues --- 0.28624 0.33929 0.34151 0.36088 0.36172 Eigenvalues --- 0.36472 0.36601 0.37126 0.37488 0.48137 Eigenvalues --- 0.70775 0.751131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: D59 D39 D50 D29 D62 1 0.24683 -0.19710 -0.19580 -0.19420 0.19252 D45 D33 D60 D51 D41 1 -0.18624 -0.18582 0.18542 -0.18442 -0.18336 QST in optimization variable space. Eigenvectors 1 and 23 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02114 -0.02114 0.11372 0.05923 2 R2 0.00938 -0.00938 -0.00067 0.00186 3 R3 0.00124 -0.00124 -0.00183 0.00330 4 R4 -0.02743 0.02743 0.00135 0.00583 5 R5 0.00043 -0.00043 0.00097 0.00837 6 R6 0.00947 -0.00947 0.00051 0.01238 7 R7 0.00043 -0.00043 0.00308 0.01576 8 R8 0.00138 -0.00138 0.00824 0.01634 9 R9 -0.02019 0.02019 -0.00058 0.01763 10 R10 0.07674 -0.07674 -0.00180 0.01825 11 R11 -0.19013 0.19013 -0.00230 0.01935 12 R12 -0.27368 0.27368 -0.00238 0.02094 13 R13 0.00177 -0.00177 -0.00168 0.02236 14 R14 0.00136 -0.00136 -0.00692 0.02615 15 R15 -0.30399 0.30399 0.00010 0.02883 16 R16 -0.12923 0.12923 -0.00407 0.02997 17 R17 0.00140 -0.00140 -0.00531 0.03663 18 R18 0.00173 -0.00173 0.00273 0.03820 19 R19 -0.40780 0.40780 -0.00394 0.04188 20 R20 -0.45942 0.45942 -0.01798 0.04642 21 A1 -0.06137 0.06137 0.02145 0.04968 22 A2 0.02224 -0.02224 -0.02040 0.05283 23 A3 0.03832 -0.03832 0.00045 0.00020 24 A4 0.01799 -0.01799 -0.00573 0.07761 25 A5 -0.01335 0.01335 0.00346 0.10105 26 A6 -0.00466 0.00466 -0.00992 0.10736 27 A7 0.00501 -0.00501 -0.00132 0.11388 28 A8 0.00188 -0.00188 0.00152 0.12964 29 A9 -0.00689 0.00689 0.00231 0.24914 30 A10 0.03175 -0.03175 0.01910 0.25472 31 A11 0.01575 -0.01575 -0.03071 0.28624 32 A12 -0.04887 0.04887 0.00514 0.33929 33 A13 -0.02316 0.02316 0.00490 0.34151 34 A14 -0.00998 0.00998 0.00005 0.36088 35 A15 0.07269 -0.07269 0.00104 0.36172 36 A16 -0.01813 0.01813 -0.00677 0.36472 37 A17 0.08964 -0.08964 -0.00146 0.36601 38 A18 -0.09089 0.09089 -0.01395 0.37126 39 A19 0.11220 -0.11220 0.00181 0.37488 40 A20 0.03016 -0.03016 0.00457 0.48137 41 A21 0.00982 -0.00982 -0.00006 0.70775 42 A22 0.01268 -0.01268 0.01227 0.75113 43 A23 0.06323 -0.06323 0.000001000.00000 44 A24 0.08774 -0.08774 0.000001000.00000 45 A25 -0.11357 0.11357 0.000001000.00000 46 A26 0.10635 -0.10635 0.000001000.00000 47 A27 -0.01739 0.01739 0.000001000.00000 48 A28 -0.02245 0.02245 0.000001000.00000 49 A29 -0.04045 0.04045 0.000001000.00000 50 A30 -0.10322 0.10322 0.000001000.00000 51 A31 -0.14239 0.14239 0.000001000.00000 52 A32 -0.10838 0.10838 0.000001000.00000 53 A33 -0.09029 0.09029 0.000001000.00000 54 A34 0.02473 -0.02473 0.000001000.00000 55 A35 0.09185 -0.09185 0.000001000.00000 56 A36 -0.07123 0.07123 0.000001000.00000 57 A37 0.06100 -0.06100 0.000001000.00000 58 A38 0.05601 -0.05601 0.000001000.00000 59 A39 0.03457 -0.03457 0.000001000.00000 60 A40 -0.00757 0.00757 0.000001000.00000 61 A41 0.04219 -0.04219 0.000001000.00000 62 A42 0.04904 -0.04904 0.000001000.00000 63 A43 0.01425 -0.01425 0.000001000.00000 64 A44 -0.07537 0.07537 0.000001000.00000 65 D1 0.00949 -0.00949 0.000001000.00000 66 D2 0.02224 -0.02224 0.000001000.00000 67 D3 0.05889 -0.05889 0.000001000.00000 68 D4 0.07164 -0.07164 0.000001000.00000 69 D5 -0.07732 0.07732 0.000001000.00000 70 D6 -0.05738 0.05738 0.000001000.00000 71 D7 -0.12321 0.12321 0.000001000.00000 72 D8 -0.10327 0.10327 0.000001000.00000 73 D9 0.01381 -0.01381 0.000001000.00000 74 D10 0.02047 -0.02047 0.000001000.00000 75 D11 0.00193 -0.00193 0.000001000.00000 76 D12 0.00859 -0.00859 0.000001000.00000 77 D13 -0.07914 0.07914 0.000001000.00000 78 D14 -0.01175 0.01175 0.000001000.00000 79 D15 -0.08629 0.08629 0.000001000.00000 80 D16 -0.01890 0.01890 0.000001000.00000 81 D17 0.08634 -0.08634 0.000001000.00000 82 D18 0.09526 -0.09526 0.000001000.00000 83 D19 0.14691 -0.14691 0.000001000.00000 84 D20 0.15584 -0.15584 0.000001000.00000 85 D21 -0.05866 0.05866 0.000001000.00000 86 D22 -0.06129 0.06129 0.000001000.00000 87 D23 0.01617 -0.01617 0.000001000.00000 88 D24 0.01354 -0.01354 0.000001000.00000 89 D25 -0.11604 0.11604 0.000001000.00000 90 D26 -0.06001 0.06001 0.000001000.00000 91 D27 0.08666 -0.08666 0.000001000.00000 92 D28 -0.01514 0.01514 0.000001000.00000 93 D29 -0.03065 0.03065 0.000001000.00000 94 D30 -0.07624 0.07624 0.000001000.00000 95 D31 -0.07554 0.07554 0.000001000.00000 96 D32 0.01216 -0.01216 0.000001000.00000 97 D33 -0.09006 0.09006 0.000001000.00000 98 D34 0.05409 -0.05409 0.000001000.00000 99 D35 -0.09312 0.09312 0.000001000.00000 100 D36 -0.03737 0.03737 0.000001000.00000 101 D37 -0.00131 0.00131 0.000001000.00000 102 D38 0.01144 -0.01144 0.000001000.00000 103 D39 -0.01570 0.01570 0.000001000.00000 104 D40 0.00525 -0.00525 0.000001000.00000 105 D41 0.00103 -0.00103 0.000001000.00000 106 D42 -0.02072 0.02072 0.000001000.00000 107 D43 0.00023 -0.00023 0.000001000.00000 108 D44 -0.00400 0.00400 0.000001000.00000 109 D45 -0.04205 0.04205 0.000001000.00000 110 D46 -0.02110 0.02110 0.000001000.00000 111 D47 -0.02533 0.02533 0.000001000.00000 112 D48 -0.03404 0.03404 0.000001000.00000 113 D49 -0.04120 0.04120 0.000001000.00000 114 D50 0.03086 -0.03086 0.000001000.00000 115 D51 0.00308 -0.00308 0.000001000.00000 116 D52 0.02379 -0.02379 0.000001000.00000 117 D53 0.06407 -0.06407 0.000001000.00000 118 D54 0.03628 -0.03628 0.000001000.00000 119 D55 0.05699 -0.05699 0.000001000.00000 120 D56 -0.04701 0.04701 0.000001000.00000 121 D57 -0.07479 0.07479 0.000001000.00000 122 D58 -0.05408 0.05408 0.000001000.00000 123 D59 0.00110 -0.00110 0.000001000.00000 124 D60 -0.05560 0.05560 0.000001000.00000 125 D61 -0.05823 0.05823 0.000001000.00000 126 D62 -0.00196 0.00196 0.000001000.00000 127 D63 0.07287 -0.07287 0.000001000.00000 RFO step: Lambda0=1.471294491D-01 Lambda=-2.65892562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.02265015 RMS(Int)= 0.00057919 Iteration 2 RMS(Cart)= 0.00037997 RMS(Int)= 0.00031620 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51421 0.01661 0.00000 0.00929 0.00917 2.52339 R2 2.07968 0.01602 0.00000 0.00509 0.00497 2.08465 R3 2.07516 -0.00019 0.00000 -0.00040 -0.00040 2.07476 R4 2.87889 -0.06307 0.00000 -0.02995 -0.03008 2.84881 R5 2.07667 0.00000 0.00000 0.00117 0.00117 2.07784 R6 2.51114 0.01905 0.00000 0.00614 0.00611 2.51725 R7 2.07668 -0.00011 0.00000 0.00119 0.00119 2.07786 R8 2.07581 0.00087 0.00000 0.00048 0.00048 2.07629 R9 2.07256 0.01928 0.00000 -0.00281 -0.00265 2.06991 R10 2.52697 -0.00146 0.00000 0.02317 0.02289 2.54987 R11 4.32076 0.02560 0.00000 -0.03893 -0.03910 4.28166 R12 2.84617 0.05057 0.00000 -0.04283 -0.04225 2.80392 R13 2.07759 0.01347 0.00000 0.00223 0.00223 2.07981 R14 2.07568 0.00477 0.00000 0.00028 0.00028 2.07596 R15 2.91186 0.04776 0.00000 -0.05603 -0.05569 2.85617 R16 4.19406 0.02835 0.00000 -0.00438 -0.00411 4.18995 R17 2.07587 0.00388 0.00000 0.00047 0.00047 2.07634 R18 2.07741 0.01136 0.00000 0.00202 0.00202 2.07944 R19 3.97460 0.06294 0.00000 -0.09481 -0.09492 3.87967 R20 3.86483 0.06777 0.00000 -0.11280 -0.11311 3.75172 A1 2.12428 0.00456 0.00000 -0.01950 -0.01946 2.10482 A2 2.14664 -0.00432 0.00000 0.00513 0.00526 2.15190 A3 2.01210 -0.00028 0.00000 0.01397 0.01356 2.02566 A4 2.14827 0.00328 0.00000 0.00628 0.00598 2.15424 A5 2.13396 -0.00026 0.00000 -0.00775 -0.00759 2.12636 A6 2.00096 -0.00301 0.00000 0.00146 0.00161 2.00257 A7 2.14550 0.00304 0.00000 0.00391 0.00370 2.14920 A8 2.00265 -0.00288 0.00000 0.00307 0.00317 2.00583 A9 2.13503 -0.00017 0.00000 -0.00698 -0.00687 2.12816 A10 2.14860 -0.00408 0.00000 0.00719 0.00706 2.15565 A11 2.15116 0.00283 0.00000 0.01120 0.01167 2.16283 A12 1.98315 0.00121 0.00000 -0.01901 -0.01969 1.96346 A13 2.13234 -0.00079 0.00000 -0.01045 -0.01081 2.12153 A14 2.13768 -0.00244 0.00000 -0.00568 -0.00590 2.13178 A15 1.07939 -0.01760 0.00000 0.01498 0.01483 1.09422 A16 1.67904 0.00337 0.00000 -0.00208 -0.00252 1.67652 A17 2.38246 -0.00553 0.00000 0.03104 0.03032 2.41278 A18 0.98437 0.02350 0.00000 -0.01119 -0.01138 0.97299 A19 1.93401 0.00159 0.00000 0.04410 0.04371 1.97773 A20 2.01219 0.00252 0.00000 0.01389 0.01315 2.02534 A21 2.14286 -0.00266 0.00000 0.00110 0.00127 2.14413 A22 2.14532 -0.00165 0.00000 0.00411 0.00390 2.14922 A23 1.10798 -0.01880 0.00000 0.00758 0.00711 1.11509 A24 1.90308 0.00171 0.00000 0.03547 0.03522 1.93830 A25 0.93722 0.02445 0.00000 -0.01636 -0.01612 0.92111 A26 2.37671 -0.00593 0.00000 0.03761 0.03713 2.41384 A27 1.67204 0.00202 0.00000 -0.00275 -0.00272 1.66931 A28 1.99483 0.00402 0.00000 -0.00554 -0.00568 1.98915 A29 2.00425 0.00093 0.00000 -0.01505 -0.01468 1.98957 A30 1.82054 0.00710 0.00000 -0.03394 -0.03408 1.78647 A31 1.78786 0.00758 0.00000 -0.04989 -0.05011 1.73775 A32 1.96571 0.00147 0.00000 -0.04304 -0.04281 1.92290 A33 1.82505 0.00823 0.00000 -0.03060 -0.03062 1.79444 A34 0.78934 -0.00125 0.00000 0.01337 0.01322 0.80255 A35 2.02531 -0.00360 0.00000 0.03386 0.03390 2.05921 A36 1.87394 0.00649 0.00000 -0.02740 -0.02741 1.84653 A37 1.96587 -0.00188 0.00000 0.02690 0.02748 1.99336 A38 0.80257 -0.00149 0.00000 0.02602 0.02601 0.82859 A39 1.95116 -0.01052 0.00000 0.00799 0.00799 1.95915 A40 1.36631 0.01906 0.00000 0.01559 0.01578 1.38209 A41 1.41506 0.00726 0.00000 0.02673 0.02660 1.44166 A42 1.99999 -0.01175 0.00000 0.00816 0.00838 2.00837 A43 1.40078 0.00721 0.00000 0.01600 0.01550 1.41628 A44 1.30120 0.02032 0.00000 -0.00967 -0.00966 1.29153 D1 0.00750 0.00377 0.00000 0.00715 0.00706 0.01456 D2 -3.13207 0.00004 0.00000 0.00970 0.00957 -3.12249 D3 -3.11343 0.00585 0.00000 0.03141 0.03137 -3.08206 D4 0.03019 0.00212 0.00000 0.03396 0.03388 0.06407 D5 0.76402 0.00769 0.00000 -0.02028 -0.02040 0.74362 D6 1.37296 0.00723 0.00000 -0.01678 -0.01690 1.35605 D7 -2.39673 0.00571 0.00000 -0.04285 -0.04308 -2.43981 D8 -1.78780 0.00524 0.00000 -0.03934 -0.03958 -1.82738 D9 0.00571 0.00008 0.00000 0.00604 0.00584 0.01156 D10 -3.13529 -0.00325 0.00000 0.00712 0.00689 -3.12841 D11 -3.13776 0.00356 0.00000 0.00366 0.00348 -3.13428 D12 0.00442 0.00023 0.00000 0.00474 0.00453 0.00895 D13 3.10616 -0.00568 0.00000 -0.03968 -0.04003 3.06612 D14 -0.00852 -0.00356 0.00000 -0.00900 -0.00949 -0.01801 D15 -0.03607 -0.00210 0.00000 -0.04083 -0.04115 -0.07721 D16 3.13245 0.00002 0.00000 -0.01016 -0.01060 3.12184 D17 -1.43320 -0.00620 0.00000 0.03513 0.03486 -1.39834 D18 -0.79840 -0.00809 0.00000 0.03017 0.03038 -0.76802 D19 1.73300 -0.00419 0.00000 0.06285 0.06210 1.79511 D20 2.36781 -0.00608 0.00000 0.05789 0.05762 2.42543 D21 3.09772 -0.01748 0.00000 -0.04843 -0.04823 3.04948 D22 -0.02313 0.00017 0.00000 -0.02704 -0.02702 -0.05015 D23 0.00582 0.00053 0.00000 0.00843 0.00835 0.01417 D24 -3.11502 0.01818 0.00000 0.02982 0.02957 -3.08546 D25 -1.75682 0.00921 0.00000 -0.04300 -0.04351 -1.80033 D26 -2.56680 -0.00718 0.00000 -0.03995 -0.04042 -2.60721 D27 -0.16464 -0.00386 0.00000 0.02465 0.02579 -0.13885 D28 1.95213 -0.00711 0.00000 -0.01470 -0.01403 1.93810 D29 -2.23355 -0.00647 0.00000 -0.02288 -0.02267 -2.25621 D30 -0.36208 0.00019 0.00000 -0.03363 -0.03440 -0.39648 D31 -1.97047 0.00738 0.00000 -0.02622 -0.02651 -1.99699 D32 0.34913 0.00000 0.00000 0.00308 0.00335 0.35248 D33 2.21058 0.00732 0.00000 -0.02968 -0.03026 2.18032 D34 1.75688 -0.00952 0.00000 0.01231 0.01265 1.76953 D35 0.17948 0.00448 0.00000 -0.03116 -0.03213 0.14735 D36 2.53001 0.00817 0.00000 -0.00167 -0.00132 2.52869 D37 0.81010 0.00619 0.00000 0.00917 0.00908 0.81917 D38 -2.32947 0.00246 0.00000 0.01173 0.01159 -2.31789 D39 -0.75099 0.00144 0.00000 -0.00980 -0.00993 -0.76092 D40 1.37312 0.00067 0.00000 -0.00102 -0.00085 1.37227 D41 -2.83799 -0.00493 0.00000 -0.01027 -0.01012 -2.84811 D42 1.35177 0.00013 0.00000 -0.01105 -0.01124 1.34053 D43 -2.80730 -0.00063 0.00000 -0.00227 -0.00216 -2.80946 D44 -0.73523 -0.00624 0.00000 -0.01152 -0.01143 -0.74666 D45 3.10849 0.00265 0.00000 -0.01781 -0.01782 3.09068 D46 -1.05058 0.00188 0.00000 -0.00903 -0.00874 -1.05931 D47 1.02150 -0.00372 0.00000 -0.01829 -0.01801 1.00349 D48 -0.85113 -0.00519 0.00000 -0.02213 -0.02184 -0.87297 D49 2.28983 -0.00161 0.00000 -0.02329 -0.02296 2.26688 D50 0.72795 -0.00157 0.00000 0.01650 0.01644 0.74439 D51 2.82554 0.00417 0.00000 0.01052 0.01036 2.83589 D52 -1.39280 -0.00101 0.00000 0.01218 0.01189 -1.38092 D53 -3.13566 -0.00282 0.00000 0.02529 0.02531 -3.11035 D54 -1.03807 0.00292 0.00000 0.01930 0.01923 -1.01884 D55 1.02677 -0.00225 0.00000 0.02097 0.02076 1.04753 D56 -1.36262 0.00024 0.00000 -0.01981 -0.01939 -1.38200 D57 0.73497 0.00598 0.00000 -0.02579 -0.02547 0.70950 D58 2.79981 0.00080 0.00000 -0.02413 -0.02394 2.77588 D59 0.02272 -0.00064 0.00000 -0.00135 -0.00144 0.02128 D60 -1.62151 -0.00063 0.00000 -0.02813 -0.02799 -1.64950 D61 1.54083 0.01701 0.00000 -0.00675 -0.00677 1.53405 D62 -1.54124 -0.01749 0.00000 -0.02165 -0.02168 -1.56292 D63 1.65005 0.00052 0.00000 0.03522 0.03490 1.68495 Item Value Threshold Converged? Maximum Force 0.067771 0.000450 NO RMS Force 0.014396 0.000300 NO Maximum Displacement 0.081492 0.001800 NO RMS Displacement 0.022643 0.001200 NO Predicted change in Energy= 2.125547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217893 2.873225 0.011133 2 6 0 1.116983 2.856385 0.041102 3 6 0 1.931630 1.587943 0.046821 4 6 0 1.387335 0.372719 0.009497 5 6 0 -0.000423 0.358206 1.429153 6 6 0 -0.723006 1.497582 1.448987 7 1 0 -0.791279 1.930837 0.002605 8 1 0 -0.807812 3.797329 -0.047571 9 1 0 1.708192 3.783076 0.067945 10 1 0 3.020382 1.736625 0.086040 11 1 0 1.974952 -0.553381 -0.055677 12 1 0 0.308109 0.186723 -0.012017 13 1 0 -0.310638 -0.510153 0.828309 14 1 0 0.870637 0.207121 2.081260 15 1 0 -0.480646 2.345713 2.104117 16 1 0 -1.627820 1.646789 0.840789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335319 0.000000 3 C 2.504730 1.507524 0.000000 4 C 2.971412 2.498537 1.332073 0.000000 5 C 2.895409 3.068579 2.675055 1.985323 0.000000 6 C 2.053036 2.685897 3.003552 2.791234 1.349332 7 H 1.103150 2.121223 2.744770 2.678459 2.265758 8 H 1.097916 2.144312 3.520630 4.068154 3.828858 9 H 2.130930 1.099548 2.206577 3.425916 4.062264 10 H 3.432768 2.208803 1.099558 2.129071 3.581795 11 H 4.068742 3.517383 2.144213 1.098728 2.633974 12 H 2.737610 2.790018 2.145390 1.095348 1.483769 13 H 3.481900 3.740505 3.168674 2.081593 1.100589 14 H 3.546609 3.352839 2.677931 2.141636 1.098551 15 H 2.174371 2.658803 3.259717 3.430669 2.153224 16 H 2.044595 3.104282 3.647401 3.377198 2.157555 6 7 8 9 10 6 C 0.000000 7 H 1.511420 0.000000 8 H 2.745125 1.867239 0.000000 9 H 3.611299 3.111658 2.518695 0.000000 10 H 3.990955 3.817518 4.349646 2.431077 0.000000 11 H 3.708024 3.718437 5.164544 4.346413 2.521336 12 H 2.217224 2.061747 3.779288 3.860102 3.125419 13 H 2.141562 2.621304 4.423658 4.804753 4.085912 14 H 2.145869 3.170799 4.498745 4.188364 3.307823 15 H 1.098754 2.164479 2.616102 3.317080 4.086664 16 H 1.100390 1.217799 2.467066 4.036086 4.709937 11 12 13 14 15 11 H 0.000000 12 H 1.824288 0.000000 13 H 2.450964 1.254844 0.000000 14 H 2.522772 2.167640 1.865417 0.000000 15 H 4.370288 3.124324 3.132501 2.529834 0.000000 16 H 4.315596 2.570388 2.527356 3.139061 1.844045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389114 -0.678032 -0.401262 2 6 0 -1.388653 0.525847 0.176452 3 6 0 -0.194292 1.445698 0.178260 4 6 0 0.961427 1.139710 -0.409193 5 6 0 1.434198 -0.675628 0.240841 6 6 0 0.368816 -1.503328 0.264712 7 1 0 -0.483838 -1.060823 -0.902147 8 1 0 -2.275957 -1.323557 -0.448426 9 1 0 -2.273725 0.919910 0.696421 10 1 0 -0.344047 2.398553 0.706151 11 1 0 1.812409 1.831958 -0.471052 12 1 0 1.151936 0.193922 -0.927826 13 1 0 2.083352 -0.597801 -0.644505 14 1 0 1.760930 -0.117782 1.129024 15 1 0 -0.243254 -1.661195 1.163438 16 1 0 0.057897 -2.108785 -0.599932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367588 4.1649455 2.4075247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3797041958 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.267351182022 A.U. after 15 cycles Convg = 0.7827D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.33D-01 Max=2.89D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.30D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.98D-03 Max=5.05D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.33D-03 Max=1.36D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.96D-04 Max=1.98D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.21D-05 Max=3.27D-04 LinEq1: Iter= 6 NonCon= 51 RMS=7.16D-06 Max=2.90D-05 LinEq1: Iter= 7 NonCon= 51 RMS=8.95D-07 Max=6.21D-06 LinEq1: Iter= 8 NonCon= 7 RMS=1.44D-07 Max=9.05D-07 LinEq1: Iter= 9 NonCon= 3 RMS=2.14D-08 Max=1.09D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=1.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.026237641 0.044381342 -0.047143679 2 6 0.047107728 -0.040063997 -0.004886453 3 6 -0.017730588 0.064678491 -0.006698447 4 6 0.054747200 -0.001764542 -0.047481868 5 6 -0.036263876 -0.004056280 0.083214921 6 6 -0.018594143 -0.027476624 0.082165130 7 1 0.005386943 0.016439500 -0.074298789 8 1 0.001040401 -0.000074139 0.004488018 9 1 0.000959877 -0.000423795 0.000441411 10 1 -0.000187015 0.000994338 0.000136506 11 1 0.004070083 0.001089036 0.004063436 12 1 0.010002951 0.002636040 -0.079921232 13 1 -0.031445218 -0.027169924 0.029836045 14 1 -0.004029232 -0.003026776 0.012624488 15 1 -0.002048972 -0.003686689 0.012027117 16 1 -0.039253780 -0.022475981 0.031433396 ------------------------------------------------------------------- Cartesian Forces: Max 0.083214921 RMS 0.033230451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072172979 RMS 0.015209391 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.00360 0.00009 0.00271 0.00560 0.00844 Eigenvalues --- 0.01077 0.01586 0.01709 0.01771 0.01827 Eigenvalues --- 0.01985 0.02161 0.02354 0.02671 0.02899 Eigenvalues --- 0.03065 0.03712 0.03917 0.04183 0.04646 Eigenvalues --- 0.05040 0.05110 0.05624 0.08045 0.10596 Eigenvalues --- 0.10939 0.11503 0.13144 0.24569 0.25339 Eigenvalues --- 0.29943 0.33620 0.33949 0.35902 0.36047 Eigenvalues --- 0.36390 0.36594 0.37370 0.37419 0.45811 Eigenvalues --- 0.69720 0.735341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 D18 D36 D14 A31 1 0.26395 0.25348 -0.23652 -0.23130 0.22729 D17 D34 D35 D20 R19 1 0.21318 -0.20799 -0.19167 0.16467 0.16288 QST in optimization variable space. Eigenvectors 1 and 21 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02414 -0.02414 0.11811 0.05040 2 R2 0.01240 -0.01240 0.00039 0.00009 3 R3 0.00128 -0.00128 -0.00170 0.00271 4 R4 -0.03396 0.03396 0.00161 0.00560 5 R5 0.00063 -0.00063 0.00043 0.00844 6 R6 0.01145 -0.01145 -0.00115 0.01077 7 R7 0.00064 -0.00064 0.00132 0.01586 8 R8 0.00157 -0.00157 -0.00667 0.01709 9 R9 -0.02061 0.02061 -0.00331 0.01771 10 R10 0.08635 -0.08635 -0.00189 0.01827 11 R11 -0.18104 0.18104 -0.00428 0.01985 12 R12 -0.24920 0.24920 0.00284 0.02161 13 R13 0.00225 -0.00225 0.00176 0.02354 14 R14 0.00151 -0.00151 -0.00745 0.02671 15 R15 -0.28963 0.28963 0.00266 0.02899 16 R16 -0.09698 0.09698 -0.00346 0.03065 17 R17 0.00158 -0.00158 -0.00255 0.03712 18 R18 0.00218 -0.00218 0.00331 0.03917 19 R19 -0.39634 0.39634 -0.00331 0.04183 20 R20 -0.44844 0.44844 -0.00861 0.04646 21 A1 -0.06913 0.06913 -0.00029 -0.00360 22 A2 0.02435 -0.02435 0.01158 0.05110 23 A3 0.04262 -0.04262 -0.03779 0.05624 24 A4 0.01971 -0.01971 -0.01092 0.08045 25 A5 -0.01527 0.01527 0.00291 0.10596 26 A6 -0.00449 0.00449 -0.00961 0.10939 27 A7 0.00611 -0.00611 -0.00164 0.11503 28 A8 0.00242 -0.00242 0.00159 0.13144 29 A9 -0.00854 0.00854 0.00922 0.24569 30 A10 0.03488 -0.03488 0.01528 0.25339 31 A11 0.02096 -0.02096 -0.02961 0.29943 32 A12 -0.05906 0.05906 0.00620 0.33620 33 A13 -0.02669 0.02669 0.00621 0.33949 34 A14 -0.01378 0.01378 0.00383 0.35902 35 A15 0.07159 -0.07159 0.00112 0.36047 36 A16 -0.01749 0.01749 -0.00651 0.36390 37 A17 0.08481 -0.08481 -0.00117 0.36594 38 A18 -0.08536 0.08536 0.01021 0.37370 39 A19 0.11491 -0.11491 0.01408 0.37419 40 A20 0.03251 -0.03251 0.00042 0.45811 41 A21 0.01246 -0.01246 -0.00002 0.69720 42 A22 0.01375 -0.01375 0.01267 0.73534 43 A23 0.05489 -0.05489 0.000001000.00000 44 A24 0.08686 -0.08686 0.000001000.00000 45 A25 -0.10560 0.10560 0.000001000.00000 46 A26 0.10393 -0.10393 0.000001000.00000 47 A27 -0.01358 0.01358 0.000001000.00000 48 A28 -0.02610 0.02610 0.000001000.00000 49 A29 -0.03553 0.03553 0.000001000.00000 50 A30 -0.10569 0.10569 0.000001000.00000 51 A31 -0.14777 0.14777 0.000001000.00000 52 A32 -0.11228 0.11228 0.000001000.00000 53 A33 -0.09342 0.09342 0.000001000.00000 54 A34 0.02474 -0.02474 0.000001000.00000 55 A35 0.09848 -0.09848 0.000001000.00000 56 A36 -0.07588 0.07588 0.000001000.00000 57 A37 0.06975 -0.06975 0.000001000.00000 58 A38 0.06057 -0.06057 0.000001000.00000 59 A39 0.03507 -0.03507 0.000001000.00000 60 A40 0.00246 -0.00246 0.000001000.00000 61 A41 0.04756 -0.04756 0.000001000.00000 62 A42 0.04831 -0.04831 0.000001000.00000 63 A43 0.01008 -0.01008 0.000001000.00000 64 A44 -0.07297 0.07297 0.000001000.00000 65 D1 0.00942 -0.00942 0.000001000.00000 66 D2 0.02335 -0.02335 0.000001000.00000 67 D3 0.06850 -0.06850 0.000001000.00000 68 D4 0.08243 -0.08243 0.000001000.00000 69 D5 -0.07484 0.07484 0.000001000.00000 70 D6 -0.05314 0.05314 0.000001000.00000 71 D7 -0.13001 0.13001 0.000001000.00000 72 D8 -0.10831 0.10831 0.000001000.00000 73 D9 0.01482 -0.01482 0.000001000.00000 74 D10 0.02208 -0.02208 0.000001000.00000 75 D11 0.00176 -0.00176 0.000001000.00000 76 D12 0.00902 -0.00902 0.000001000.00000 77 D13 -0.09279 0.09279 0.000001000.00000 78 D14 -0.01608 0.01608 0.000001000.00000 79 D15 -0.10053 0.10053 0.000001000.00000 80 D16 -0.02382 0.02382 0.000001000.00000 81 D17 0.09214 -0.09214 0.000001000.00000 82 D18 0.10006 -0.10006 0.000001000.00000 83 D19 0.15888 -0.15888 0.000001000.00000 84 D20 0.16680 -0.16680 0.000001000.00000 85 D21 -0.06842 0.06842 0.000001000.00000 86 D22 -0.07141 0.07141 0.000001000.00000 87 D23 0.02267 -0.02267 0.000001000.00000 88 D24 0.01968 -0.01968 0.000001000.00000 89 D25 -0.12773 0.12773 0.000001000.00000 90 D26 -0.07736 0.07736 0.000001000.00000 91 D27 0.09317 -0.09317 0.000001000.00000 92 D28 -0.01729 0.01729 0.000001000.00000 93 D29 -0.03787 0.03787 0.000001000.00000 94 D30 -0.08574 0.08574 0.000001000.00000 95 D31 -0.08512 0.08512 0.000001000.00000 96 D32 0.00711 -0.00711 0.000001000.00000 97 D33 -0.10646 0.10646 0.000001000.00000 98 D34 0.05382 -0.05382 0.000001000.00000 99 D35 -0.09737 0.09737 0.000001000.00000 100 D36 -0.03558 0.03558 0.000001000.00000 101 D37 0.00014 -0.00014 0.000001000.00000 102 D38 0.01406 -0.01406 0.000001000.00000 103 D39 -0.01546 0.01546 0.000001000.00000 104 D40 0.00830 -0.00830 0.000001000.00000 105 D41 -0.00020 0.00020 0.000001000.00000 106 D42 -0.02917 0.02917 0.000001000.00000 107 D43 -0.00541 0.00541 0.000001000.00000 108 D44 -0.01391 0.01391 0.000001000.00000 109 D45 -0.04610 0.04610 0.000001000.00000 110 D46 -0.02234 0.02234 0.000001000.00000 111 D47 -0.03083 0.03083 0.000001000.00000 112 D48 -0.03682 0.03682 0.000001000.00000 113 D49 -0.04456 0.04456 0.000001000.00000 114 D50 0.03367 -0.03367 0.000001000.00000 115 D51 0.00623 -0.00623 0.000001000.00000 116 D52 0.02604 -0.02604 0.000001000.00000 117 D53 0.07378 -0.07378 0.000001000.00000 118 D54 0.04634 -0.04634 0.000001000.00000 119 D55 0.06615 -0.06615 0.000001000.00000 120 D56 -0.04946 0.04946 0.000001000.00000 121 D57 -0.07690 0.07690 0.000001000.00000 122 D58 -0.05710 0.05710 0.000001000.00000 123 D59 -0.00133 0.00133 0.000001000.00000 124 D60 -0.05477 0.05477 0.000001000.00000 125 D61 -0.05776 0.05776 0.000001000.00000 126 D62 -0.01498 0.01498 0.000001000.00000 127 D63 0.07611 -0.07611 0.000001000.00000 RFO step: Lambda0=1.459630814D-01 Lambda=-2.99382169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.02142099 RMS(Int)= 0.00059287 Iteration 2 RMS(Cart)= 0.00035441 RMS(Int)= 0.00035989 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00035989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 0.01586 0.00000 0.01159 0.01154 2.53492 R2 2.08465 0.01620 0.00000 0.00282 0.00292 2.08757 R3 2.07476 -0.00086 0.00000 -0.00023 -0.00023 2.07453 R4 2.84881 -0.05889 0.00000 -0.03239 -0.03243 2.81638 R5 2.07784 0.00017 0.00000 0.00083 0.00083 2.07868 R6 2.51725 0.02038 0.00000 0.00997 0.00997 2.52722 R7 2.07786 -0.00005 0.00000 0.00070 0.00070 2.07856 R8 2.07629 0.00102 0.00000 0.00064 0.00064 2.07693 R9 2.06991 0.02070 0.00000 -0.00473 -0.00415 2.06575 R10 2.54987 -0.00779 0.00000 0.02632 0.02590 2.57576 R11 4.28166 0.02522 0.00000 -0.02185 -0.02217 4.25950 R12 2.80392 0.05413 0.00000 -0.01124 -0.01038 2.79354 R13 2.07981 0.01401 0.00000 0.00165 0.00165 2.08146 R14 2.07596 0.00472 0.00000 0.00065 0.00065 2.07661 R15 2.85617 0.05306 0.00000 -0.03044 -0.02973 2.82644 R16 4.18995 0.02784 0.00000 0.00683 0.00695 4.19690 R17 2.07634 0.00387 0.00000 0.00027 0.00027 2.07662 R18 2.07944 0.01186 0.00000 0.00137 0.00137 2.08080 R19 3.87967 0.06868 0.00000 -0.09916 -0.09950 3.78018 R20 3.75172 0.07217 0.00000 -0.13020 -0.13086 3.62085 A1 2.10482 0.00661 0.00000 -0.01530 -0.01536 2.08946 A2 2.15190 -0.00580 0.00000 0.00321 0.00333 2.15522 A3 2.02566 -0.00090 0.00000 0.01110 0.01074 2.03639 A4 2.15424 0.00185 0.00000 0.00282 0.00256 2.15680 A5 2.12636 0.00016 0.00000 -0.00788 -0.00778 2.11859 A6 2.00257 -0.00199 0.00000 0.00501 0.00510 2.00767 A7 2.14920 0.00208 0.00000 0.00046 0.00025 2.14945 A8 2.00583 -0.00209 0.00000 0.00665 0.00672 2.01255 A9 2.12816 0.00001 0.00000 -0.00713 -0.00706 2.12110 A10 2.15565 -0.00554 0.00000 0.00395 0.00384 2.15949 A11 2.16283 0.00363 0.00000 0.00884 0.00899 2.17182 A12 1.96346 0.00180 0.00000 -0.01465 -0.01538 1.94808 A13 2.12153 -0.00081 0.00000 -0.01139 -0.01190 2.10963 A14 2.13178 -0.00302 0.00000 -0.00840 -0.00880 2.12298 A15 1.09422 -0.01826 0.00000 -0.00001 -0.00040 1.09382 A16 1.67652 0.00362 0.00000 -0.00266 -0.00321 1.67330 A17 2.41278 -0.00556 0.00000 0.03302 0.03215 2.44493 A18 0.97299 0.02492 0.00000 -0.00204 -0.00182 0.97117 A19 1.97773 0.00163 0.00000 0.05821 0.05759 2.03532 A20 2.02534 0.00209 0.00000 0.01361 0.01239 2.03773 A21 2.14413 -0.00361 0.00000 -0.00069 -0.00048 2.14366 A22 2.14922 -0.00161 0.00000 0.00114 0.00083 2.15005 A23 1.11509 -0.01946 0.00000 -0.00598 -0.00659 1.10850 A24 1.93830 0.00176 0.00000 0.04057 0.04024 1.97854 A25 0.92111 0.02676 0.00000 -0.00722 -0.00677 0.91433 A26 2.41384 -0.00591 0.00000 0.03923 0.03877 2.45261 A27 1.66931 0.00172 0.00000 -0.00876 -0.00886 1.66046 A28 1.98915 0.00457 0.00000 -0.00149 -0.00180 1.98736 A29 1.98957 0.00036 0.00000 -0.02779 -0.02743 1.96214 A30 1.78647 0.00818 0.00000 -0.05016 -0.05027 1.73620 A31 1.73775 0.00837 0.00000 -0.07707 -0.07677 1.66097 A32 1.92290 0.00142 0.00000 -0.05516 -0.05467 1.86822 A33 1.79444 0.00995 0.00000 -0.02398 -0.02402 1.77042 A34 0.80255 -0.00095 0.00000 0.02679 0.02680 0.82936 A35 2.05921 -0.00434 0.00000 0.01980 0.01975 2.07896 A36 1.84653 0.00745 0.00000 -0.01949 -0.01967 1.82686 A37 1.99336 -0.00184 0.00000 0.01204 0.01241 2.00577 A38 0.82859 -0.00146 0.00000 0.04763 0.04772 0.87631 A39 1.95915 -0.01002 0.00000 0.00875 0.00896 1.96811 A40 1.38209 0.01985 0.00000 0.02125 0.02123 1.40332 A41 1.44166 0.00794 0.00000 0.03323 0.03315 1.47482 A42 2.00837 -0.01269 0.00000 0.00597 0.00616 2.01453 A43 1.41628 0.00856 0.00000 0.01822 0.01779 1.43408 A44 1.29153 0.02216 0.00000 0.00052 0.00054 1.29208 D1 0.01456 0.00314 0.00000 -0.01741 -0.01761 -0.00305 D2 -3.12249 -0.00046 0.00000 -0.00429 -0.00437 -3.12686 D3 -3.08206 0.00544 0.00000 0.00973 0.00947 -3.07259 D4 0.06407 0.00184 0.00000 0.02285 0.02271 0.08678 D5 0.74362 0.00974 0.00000 0.00213 0.00169 0.74531 D6 1.35605 0.00788 0.00000 0.00031 0.00000 1.35606 D7 -2.43981 0.00746 0.00000 -0.02326 -0.02372 -2.46353 D8 -1.82738 0.00559 0.00000 -0.02508 -0.02540 -1.85278 D9 0.01156 0.00003 0.00000 0.00539 0.00535 0.01690 D10 -3.12841 -0.00321 0.00000 0.01735 0.01745 -3.11096 D11 -3.13428 0.00341 0.00000 -0.00692 -0.00716 -3.14144 D12 0.00895 0.00017 0.00000 0.00504 0.00494 0.01388 D13 3.06612 -0.00540 0.00000 -0.01871 -0.01879 3.04733 D14 -0.01801 -0.00290 0.00000 0.02495 0.02503 0.00702 D15 -0.07721 -0.00194 0.00000 -0.03147 -0.03161 -0.10882 D16 3.12184 0.00056 0.00000 0.01218 0.01221 3.13405 D17 -1.39834 -0.00685 0.00000 0.00028 -0.00018 -1.39852 D18 -0.76802 -0.01057 0.00000 -0.01054 -0.00991 -0.77793 D19 1.79511 -0.00437 0.00000 0.03921 0.03854 1.83364 D20 2.42543 -0.00808 0.00000 0.02839 0.02881 2.45424 D21 3.04948 -0.01947 0.00000 -0.05879 -0.05850 2.99098 D22 -0.05015 0.00044 0.00000 -0.02633 -0.02619 -0.07633 D23 0.01417 0.00068 0.00000 0.01250 0.01237 0.02655 D24 -3.08546 0.02058 0.00000 0.04495 0.04469 -3.04077 D25 -1.80033 0.00960 0.00000 -0.05709 -0.05722 -1.85755 D26 -2.60721 -0.00801 0.00000 -0.05661 -0.05723 -2.66444 D27 -0.13885 -0.00522 0.00000 0.01986 0.02109 -0.11776 D28 1.93810 -0.00811 0.00000 0.00001 0.00068 1.93878 D29 -2.25621 -0.00726 0.00000 -0.00213 -0.00211 -2.25832 D30 -0.39648 0.00053 0.00000 -0.01971 -0.02039 -0.41687 D31 -1.99699 0.00826 0.00000 -0.02834 -0.02850 -2.02549 D32 0.35248 0.00001 0.00000 0.00254 0.00269 0.35517 D33 2.18032 0.00992 0.00000 -0.02855 -0.02886 2.15147 D34 1.76953 -0.01055 0.00000 0.03967 0.03946 1.80899 D35 0.14735 0.00553 0.00000 -0.00024 -0.00115 0.14620 D36 2.52869 0.00984 0.00000 0.03353 0.03358 2.56227 D37 0.81917 0.00633 0.00000 0.00390 0.00368 0.82285 D38 -2.31789 0.00272 0.00000 0.01702 0.01692 -2.30097 D39 -0.76092 0.00094 0.00000 -0.00592 -0.00611 -0.76703 D40 1.37227 -0.00057 0.00000 0.00226 0.00243 1.37470 D41 -2.84811 -0.00640 0.00000 -0.00699 -0.00686 -2.85497 D42 1.34053 0.00082 0.00000 -0.01217 -0.01257 1.32797 D43 -2.80946 -0.00069 0.00000 -0.00398 -0.00403 -2.81349 D44 -0.74666 -0.00652 0.00000 -0.01324 -0.01332 -0.75997 D45 3.09068 0.00303 0.00000 -0.00397 -0.00402 3.08665 D46 -1.05931 0.00152 0.00000 0.00421 0.00451 -1.05481 D47 1.00349 -0.00431 0.00000 -0.00504 -0.00477 0.99871 D48 -0.87297 -0.00515 0.00000 -0.01888 -0.01871 -0.89168 D49 2.26688 -0.00169 0.00000 -0.03165 -0.03153 2.23535 D50 0.74439 -0.00134 0.00000 0.01686 0.01693 0.76132 D51 2.83589 0.00483 0.00000 0.01237 0.01225 2.84814 D52 -1.38092 -0.00023 0.00000 0.01177 0.01155 -1.36937 D53 -3.11035 -0.00358 0.00000 0.01429 0.01429 -3.09606 D54 -1.01884 0.00259 0.00000 0.00980 0.00961 -1.00923 D55 1.04753 -0.00248 0.00000 0.00920 0.00891 1.05644 D56 -1.38200 0.00005 0.00000 -0.00169 -0.00111 -1.38312 D57 0.70950 0.00622 0.00000 -0.00617 -0.00579 0.70371 D58 2.77588 0.00115 0.00000 -0.00677 -0.00649 2.76939 D59 0.02128 -0.00087 0.00000 -0.00409 -0.00426 0.01702 D60 -1.64950 -0.00129 0.00000 -0.03165 -0.03165 -1.68115 D61 1.53405 0.01862 0.00000 0.00080 0.00067 1.53472 D62 -1.56292 -0.01905 0.00000 -0.03123 -0.03111 -1.59403 D63 1.68495 0.00110 0.00000 0.04006 0.03976 1.72472 Item Value Threshold Converged? Maximum Force 0.072173 0.000450 NO RMS Force 0.015209 0.000300 NO Maximum Displacement 0.084024 0.001800 NO RMS Displacement 0.021455 0.001200 NO Predicted change in Energy= 1.678069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233279 2.863648 0.017549 2 6 0 1.107448 2.842035 0.054972 3 6 0 1.911617 1.587280 0.064124 4 6 0 1.364803 0.367752 0.016780 5 6 0 0.044041 0.373890 1.404903 6 6 0 -0.691176 1.521399 1.428304 7 1 0 -0.795700 1.913280 -0.011345 8 1 0 -0.822432 3.787326 -0.052267 9 1 0 1.694399 3.771337 0.098103 10 1 0 3.000808 1.727255 0.126680 11 1 0 1.948469 -0.560098 -0.063043 12 1 0 0.290448 0.173747 -0.038889 13 1 0 -0.295678 -0.503441 0.832103 14 1 0 0.901393 0.224831 2.075946 15 1 0 -0.458430 2.364472 2.093611 16 1 0 -1.608028 1.662027 0.834960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.496369 1.490363 0.000000 4 C 2.963674 2.487924 1.337346 0.000000 5 C 2.863660 3.007472 2.599585 1.916073 0.000000 6 C 2.000384 2.620147 2.939364 2.747790 1.363036 7 H 1.104696 2.118716 2.727917 2.656543 2.254028 8 H 1.097796 2.151630 3.511235 4.059834 3.811255 9 H 2.132212 1.099988 2.195095 3.420473 3.996755 10 H 3.429667 2.198338 1.099929 2.129985 3.493983 11 H 4.060611 3.506530 2.151456 1.099065 2.579544 12 H 2.740993 2.792143 2.153341 1.093150 1.478279 13 H 3.464778 3.710109 3.135771 2.044732 1.101462 14 H 3.533813 3.313088 2.631397 2.115500 1.098895 15 H 2.147069 2.614592 3.215582 3.409442 2.165458 16 H 2.000497 3.061798 3.603841 3.343993 2.171051 6 7 8 9 10 6 C 0.000000 7 H 1.495689 0.000000 8 H 2.709935 1.874684 0.000000 9 H 3.538733 3.108850 2.521370 0.000000 10 H 3.920121 3.803568 4.346617 2.426065 0.000000 11 H 3.677563 3.694690 5.155396 4.341872 2.524955 12 H 2.220902 2.050963 3.781089 3.864260 3.128395 13 H 2.147522 2.608058 4.412512 4.772096 4.042332 14 H 2.153324 3.176125 4.493577 4.137442 3.234881 15 H 1.098898 2.179029 2.600348 3.255149 4.030036 16 H 1.101114 1.199682 2.433358 3.987251 4.663398 11 12 13 14 15 11 H 0.000000 12 H 1.813325 0.000000 13 H 2.416752 1.249301 0.000000 14 H 2.507540 2.201906 1.873634 0.000000 15 H 4.358604 3.147642 3.137326 2.535250 0.000000 16 H 4.288696 2.565696 2.532098 3.146867 1.843694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511698 -0.300948 -0.406580 2 6 0 -1.181686 0.863225 0.172391 3 6 0 0.201083 1.419211 0.175910 4 6 0 1.234943 0.812256 -0.416740 5 6 0 1.190780 -0.983459 0.250186 6 6 0 -0.067810 -1.506159 0.274735 7 1 0 -0.735259 -0.897912 -0.917589 8 1 0 -2.540768 -0.679092 -0.462955 9 1 0 -1.929788 1.472866 0.700269 10 1 0 0.324572 2.369187 0.716409 11 1 0 2.238785 1.253006 -0.494096 12 1 0 1.167748 -0.134202 -0.959582 13 1 0 1.845908 -1.128092 -0.623374 14 1 0 1.652116 -0.549006 1.147956 15 1 0 -0.697009 -1.502072 1.175661 16 1 0 -0.519975 -2.029434 -0.582109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5133061 4.2765394 2.4766553 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0775889817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.283851810269 A.U. after 15 cycles Convg = 0.8128D-08 -V/T = 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.55D-01 Max=3.62D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.82D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=7.85D-03 Max=5.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.92D-03 Max=1.86D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.27D-04 Max=2.86D-03 LinEq1: Iter= 5 NonCon= 51 RMS=7.62D-05 Max=4.80D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.26D-05 Max=9.30D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.86D-06 Max=1.40D-05 LinEq1: Iter= 8 NonCon= 20 RMS=2.47D-07 Max=1.66D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.17D-08 Max=1.58D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.06D-09 Max=1.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 56.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.027115822 0.040050486 -0.046445178 2 6 0.048115705 -0.035295430 -0.005939230 3 6 -0.013077498 0.065797338 -0.008883690 4 6 0.048463874 -0.003353658 -0.042948320 5 6 -0.031537203 0.000206027 0.081896623 6 6 -0.014289137 -0.026321318 0.083143220 7 1 0.003822325 0.016362646 -0.081629017 8 1 0.001071110 -0.000633728 0.005837725 9 1 0.000815717 -0.000172041 0.000365861 10 1 -0.000105586 0.000740892 -0.000103816 11 1 0.005117010 0.001368438 0.005410081 12 1 0.006027827 0.002311887 -0.087178689 13 1 -0.032363014 -0.027547113 0.033418317 14 1 -0.005350584 -0.003585573 0.014063648 15 1 -0.002275007 -0.005007473 0.013746076 16 1 -0.041551362 -0.024921380 0.035246391 ------------------------------------------------------------------- Cartesian Forces: Max 0.087178689 RMS 0.033553768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071586255 RMS 0.015648637 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.01400 -0.00051 0.00046 0.00566 0.00809 Eigenvalues --- 0.00998 0.01626 0.01698 0.01808 0.01820 Eigenvalues --- 0.02081 0.02264 0.02517 0.02707 0.02920 Eigenvalues --- 0.03125 0.03472 0.03744 0.04008 0.04183 Eigenvalues --- 0.04626 0.05176 0.06019 0.08476 0.10991 Eigenvalues --- 0.11085 0.11600 0.13382 0.24225 0.25435 Eigenvalues --- 0.30654 0.33405 0.33819 0.35530 0.36019 Eigenvalues --- 0.36346 0.36611 0.37307 0.37723 0.44075 Eigenvalues --- 0.68203 0.714101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 D14 D36 D18 D17 1 0.26761 -0.23713 -0.23261 0.23179 0.21098 R19 A31 D34 D16 D1 1 0.20988 0.20011 -0.19296 -0.17387 0.16926 QST in optimization variable space. Eigenvectors 1 and 17 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02710 -0.02710 0.11557 0.03472 2 R2 0.01613 -0.01613 -0.00010 -0.00051 3 R3 0.00135 -0.00135 -0.00080 0.00046 4 R4 -0.03971 0.03971 -0.00199 0.00566 5 R5 0.00074 -0.00074 -0.00130 0.00809 6 R6 0.01371 -0.01371 0.00184 0.00998 7 R7 0.00072 -0.00072 0.00161 0.01626 8 R8 0.00176 -0.00176 -0.00448 0.01698 9 R9 -0.02037 0.02037 0.00125 0.01808 10 R10 0.09441 -0.09441 -0.00378 0.01820 11 R11 -0.17103 0.17103 0.00492 0.02081 12 R12 -0.22275 0.22275 0.00475 0.02264 13 R13 0.00254 -0.00254 0.00084 0.02517 14 R14 0.00171 -0.00171 0.00726 0.02707 15 R15 -0.27285 0.27285 0.00539 0.02920 16 R16 -0.06942 0.06942 0.00190 0.03125 17 R17 0.00171 -0.00171 -0.00247 -0.01400 18 R18 0.00243 -0.00243 -0.00123 0.03744 19 R19 -0.38974 0.38974 0.00289 0.04008 20 R20 -0.44398 0.44398 -0.00347 0.04183 21 A1 -0.07513 0.07513 -0.00643 0.04626 22 A2 0.02582 -0.02582 0.00545 0.05176 23 A3 0.04527 -0.04527 -0.04275 0.06019 24 A4 0.02094 -0.02094 -0.01762 0.08476 25 A5 -0.01721 0.01721 -0.00054 0.10991 26 A6 -0.00398 0.00398 -0.01002 0.11085 27 A7 0.00684 -0.00684 -0.00203 0.11600 28 A8 0.00302 -0.00302 -0.00164 0.13382 29 A9 -0.00998 0.00998 0.01151 0.24225 30 A10 0.03716 -0.03716 0.01052 0.25435 31 A11 0.02524 -0.02524 -0.02853 0.30654 32 A12 -0.06867 0.06867 0.00755 0.33405 33 A13 -0.03026 0.03026 0.00759 0.33819 34 A14 -0.01858 0.01858 0.00556 0.35530 35 A15 0.06716 -0.06716 0.00124 0.36019 36 A16 -0.01803 0.01803 -0.00704 0.36346 37 A17 0.08026 -0.08026 -0.00127 0.36611 38 A18 -0.07810 0.07810 0.00069 0.37307 39 A19 0.11980 -0.11980 -0.02088 0.37723 40 A20 0.03267 -0.03267 -0.00456 0.44075 41 A21 0.01501 -0.01501 0.00000 0.68203 42 A22 0.01424 -0.01424 0.01404 0.71410 43 A23 0.04507 -0.04507 0.000001000.00000 44 A24 0.08624 -0.08624 0.000001000.00000 45 A25 -0.09742 0.09742 0.000001000.00000 46 A26 0.10189 -0.10189 0.000001000.00000 47 A27 -0.01223 0.01223 0.000001000.00000 48 A28 -0.02906 0.02906 0.000001000.00000 49 A29 -0.03368 0.03368 0.000001000.00000 50 A30 -0.11160 0.11160 0.000001000.00000 51 A31 -0.15601 0.15601 0.000001000.00000 52 A32 -0.11618 0.11618 0.000001000.00000 53 A33 -0.09576 0.09576 0.000001000.00000 54 A34 0.02751 -0.02751 0.000001000.00000 55 A35 0.10238 -0.10238 0.000001000.00000 56 A36 -0.07967 0.07967 0.000001000.00000 57 A37 0.07533 -0.07533 0.000001000.00000 58 A38 0.06842 -0.06842 0.000001000.00000 59 A39 0.03617 -0.03617 0.000001000.00000 60 A40 0.01132 -0.01132 0.000001000.00000 61 A41 0.05406 -0.05406 0.000001000.00000 62 A42 0.04847 -0.04847 0.000001000.00000 63 A43 0.00552 -0.00552 0.000001000.00000 64 A44 -0.07001 0.07001 0.000001000.00000 65 D1 0.00478 -0.00478 0.000001000.00000 66 D2 0.02211 -0.02211 0.000001000.00000 67 D3 0.07207 -0.07207 0.000001000.00000 68 D4 0.08940 -0.08940 0.000001000.00000 69 D5 -0.07020 0.07020 0.000001000.00000 70 D6 -0.04865 0.04865 0.000001000.00000 71 D7 -0.13337 0.13337 0.000001000.00000 72 D8 -0.11182 0.11182 0.000001000.00000 73 D9 0.01596 -0.01596 0.000001000.00000 74 D10 0.02602 -0.02602 0.000001000.00000 75 D11 -0.00051 0.00051 0.000001000.00000 76 D12 0.00955 -0.00955 0.000001000.00000 77 D13 -0.10015 0.10015 0.000001000.00000 78 D14 -0.01270 0.01270 0.000001000.00000 79 D15 -0.11071 0.11071 0.000001000.00000 80 D16 -0.02325 0.02325 0.000001000.00000 81 D17 0.09026 -0.09026 0.000001000.00000 82 D18 0.09843 -0.09843 0.000001000.00000 83 D19 0.16370 -0.16370 0.000001000.00000 84 D20 0.17186 -0.17186 0.000001000.00000 85 D21 -0.07742 0.07742 0.000001000.00000 86 D22 -0.07961 0.07961 0.000001000.00000 87 D23 0.02984 -0.02984 0.000001000.00000 88 D24 0.02765 -0.02765 0.000001000.00000 89 D25 -0.14002 0.14002 0.000001000.00000 90 D26 -0.09648 0.09648 0.000001000.00000 91 D27 0.10039 -0.10039 0.000001000.00000 92 D28 -0.01544 0.01544 0.000001000.00000 93 D29 -0.03934 0.03934 0.000001000.00000 94 D30 -0.09245 0.09245 0.000001000.00000 95 D31 -0.09303 0.09303 0.000001000.00000 96 D32 0.00273 -0.00273 0.000001000.00000 97 D33 -0.12034 0.12034 0.000001000.00000 98 D34 0.05809 -0.05809 0.000001000.00000 99 D35 -0.09493 0.09493 0.000001000.00000 100 D36 -0.02852 0.02852 0.000001000.00000 101 D37 -0.00042 0.00042 0.000001000.00000 102 D38 0.01691 -0.01691 0.000001000.00000 103 D39 -0.01439 0.01439 0.000001000.00000 104 D40 0.01187 -0.01187 0.000001000.00000 105 D41 -0.00044 0.00044 0.000001000.00000 106 D42 -0.03670 0.03670 0.000001000.00000 107 D43 -0.01043 0.01043 0.000001000.00000 108 D44 -0.02275 0.02275 0.000001000.00000 109 D45 -0.04656 0.04656 0.000001000.00000 110 D46 -0.02030 0.02030 0.000001000.00000 111 D47 -0.03261 0.03261 0.000001000.00000 112 D48 -0.03836 0.03836 0.000001000.00000 113 D49 -0.04892 0.04892 0.000001000.00000 114 D50 0.03591 -0.03591 0.000001000.00000 115 D51 0.00902 -0.00902 0.000001000.00000 116 D52 0.02734 -0.02734 0.000001000.00000 117 D53 0.07951 -0.07951 0.000001000.00000 118 D54 0.05262 -0.05262 0.000001000.00000 119 D55 0.07094 -0.07094 0.000001000.00000 120 D56 -0.04746 0.04746 0.000001000.00000 121 D57 -0.07435 0.07435 0.000001000.00000 122 D58 -0.05604 0.05604 0.000001000.00000 123 D59 -0.00431 0.00431 0.000001000.00000 124 D60 -0.05449 0.05449 0.000001000.00000 125 D61 -0.05668 0.05668 0.000001000.00000 126 D62 -0.02724 0.02724 0.000001000.00000 127 D63 0.08001 -0.08001 0.000001000.00000 RFO step: Lambda0=1.342306196D-01 Lambda=-3.29399357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.190 Iteration 1 RMS(Cart)= 0.02128170 RMS(Int)= 0.00061388 Iteration 2 RMS(Cart)= 0.00038404 RMS(Int)= 0.00035134 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00035134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53492 0.01730 0.00000 0.01392 0.01401 2.54893 R2 2.08757 0.01575 0.00000 0.00117 0.00157 2.08914 R3 2.07453 -0.00148 0.00000 -0.00004 -0.00004 2.07449 R4 2.81638 -0.05724 0.00000 -0.03222 -0.03215 2.78423 R5 2.07868 0.00030 0.00000 0.00054 0.00054 2.07922 R6 2.52722 0.02404 0.00000 0.00997 0.00995 2.53716 R7 2.07856 -0.00002 0.00000 0.00079 0.00079 2.07936 R8 2.07693 0.00117 0.00000 0.00040 0.00040 2.07733 R9 2.06575 0.02117 0.00000 -0.00351 -0.00351 2.06224 R10 2.57576 -0.01060 0.00000 0.02727 0.02698 2.60274 R11 4.25950 0.02473 0.00000 -0.00741 -0.00774 4.25175 R12 2.79354 0.05526 0.00000 -0.01282 -0.01208 2.78147 R13 2.08146 0.01454 0.00000 0.00140 0.00140 2.08286 R14 2.07661 0.00490 0.00000 0.00016 0.00016 2.07677 R15 2.82644 0.05598 0.00000 -0.01717 -0.01642 2.81002 R16 4.19690 0.02727 0.00000 0.00491 0.00486 4.20176 R17 2.07662 0.00400 0.00000 0.00088 0.00088 2.07749 R18 2.08080 0.01242 0.00000 0.00197 0.00197 2.08278 R19 3.78018 0.07022 0.00000 -0.11408 -0.11488 3.66530 R20 3.62085 0.07159 0.00000 -0.08672 -0.08674 3.53412 A1 2.08946 0.00855 0.00000 -0.01360 -0.01404 2.07542 A2 2.15522 -0.00719 0.00000 0.00121 0.00123 2.15645 A3 2.03639 -0.00153 0.00000 0.00995 0.00968 2.04607 A4 2.15680 0.00031 0.00000 0.00136 0.00116 2.15796 A5 2.11859 0.00065 0.00000 -0.00773 -0.00765 2.11093 A6 2.00767 -0.00092 0.00000 0.00619 0.00625 2.01393 A7 2.14945 0.00096 0.00000 0.00061 0.00029 2.14975 A8 2.01255 -0.00122 0.00000 0.00637 0.00651 2.01905 A9 2.12110 0.00029 0.00000 -0.00708 -0.00694 2.11417 A10 2.15949 -0.00695 0.00000 0.00439 0.00445 2.16394 A11 2.17182 0.00448 0.00000 0.01293 0.01315 2.18497 A12 1.94808 0.00221 0.00000 -0.01895 -0.01938 1.92870 A13 2.10963 -0.00122 0.00000 -0.00880 -0.00907 2.10056 A14 2.12298 -0.00350 0.00000 -0.00797 -0.00828 2.11470 A15 1.09382 -0.01867 0.00000 -0.00125 -0.00169 1.09212 A16 1.67330 0.00383 0.00000 0.00289 0.00270 1.67600 A17 2.44493 -0.00486 0.00000 0.01534 0.01467 2.45959 A18 0.97117 0.02577 0.00000 -0.00122 -0.00103 0.97014 A19 2.03532 0.00251 0.00000 0.04410 0.04402 2.07933 A20 2.03773 0.00144 0.00000 0.00905 0.00843 2.04615 A21 2.14366 -0.00436 0.00000 -0.00244 -0.00218 2.14148 A22 2.15005 -0.00173 0.00000 -0.00252 -0.00288 2.14717 A23 1.10850 -0.01987 0.00000 -0.00415 -0.00471 1.10380 A24 1.97854 0.00251 0.00000 0.04325 0.04261 2.02115 A25 0.91433 0.02849 0.00000 0.00014 0.00057 0.91490 A26 2.45261 -0.00526 0.00000 0.04566 0.04506 2.49766 A27 1.66046 0.00147 0.00000 -0.01039 -0.01075 1.64971 A28 1.98736 0.00483 0.00000 0.00222 0.00148 1.98883 A29 1.96214 -0.00077 0.00000 -0.04176 -0.04153 1.92062 A30 1.73620 0.00821 0.00000 -0.06526 -0.06527 1.67093 A31 1.66097 0.00792 0.00000 -0.04657 -0.04653 1.61444 A32 1.86822 0.00063 0.00000 -0.03175 -0.03146 1.83676 A33 1.77042 0.01166 0.00000 -0.01357 -0.01339 1.75703 A34 0.82936 -0.00016 0.00000 0.03822 0.03830 0.86766 A35 2.07896 -0.00522 0.00000 0.01000 0.00966 2.08862 A36 1.82686 0.00859 0.00000 -0.02490 -0.02504 1.80182 A37 2.00577 -0.00213 0.00000 0.02056 0.02104 2.02680 A38 0.87631 -0.00085 0.00000 0.02830 0.02846 0.90477 A39 1.96811 -0.00958 0.00000 0.00474 0.00472 1.97283 A40 1.40332 0.02062 0.00000 0.01325 0.01324 1.41655 A41 1.47482 0.00885 0.00000 0.02905 0.02922 1.50404 A42 2.01453 -0.01381 0.00000 0.00756 0.00759 2.02213 A43 1.43408 0.01010 0.00000 0.01826 0.01773 1.45181 A44 1.29208 0.02380 0.00000 0.01258 0.01266 1.30474 D1 -0.00305 0.00198 0.00000 -0.02841 -0.02863 -0.03168 D2 -3.12686 -0.00132 0.00000 -0.01585 -0.01587 3.14045 D3 -3.07259 0.00495 0.00000 0.01283 0.01232 -3.06027 D4 0.08678 0.00165 0.00000 0.02539 0.02508 0.11186 D5 0.74531 0.01141 0.00000 0.03030 0.02920 0.77451 D6 1.35606 0.00905 0.00000 0.02315 0.02268 1.37873 D7 -2.46353 0.00838 0.00000 -0.00846 -0.00944 -2.47297 D8 -1.85278 0.00601 0.00000 -0.01561 -0.01596 -1.86874 D9 0.01690 -0.00005 0.00000 -0.00509 -0.00503 0.01188 D10 -3.11096 -0.00306 0.00000 0.00329 0.00339 -3.10757 D11 -3.14144 0.00307 0.00000 -0.01705 -0.01726 3.12448 D12 0.01388 0.00006 0.00000 -0.00867 -0.00885 0.00504 D13 3.04733 -0.00515 0.00000 -0.01704 -0.01732 3.03001 D14 0.00702 -0.00162 0.00000 0.00571 0.00554 0.01256 D15 -0.10882 -0.00197 0.00000 -0.02582 -0.02608 -0.13490 D16 3.13405 0.00155 0.00000 -0.00307 -0.00321 3.13084 D17 -1.39852 -0.00828 0.00000 0.02725 0.02682 -1.37170 D18 -0.77793 -0.01288 0.00000 0.02549 0.02533 -0.75260 D19 1.83364 -0.00463 0.00000 0.04663 0.04609 1.87974 D20 2.45424 -0.00923 0.00000 0.04486 0.04461 2.49884 D21 2.99098 -0.02137 0.00000 -0.07159 -0.07123 2.91976 D22 -0.07633 0.00051 0.00000 -0.02388 -0.02393 -0.10026 D23 0.02655 0.00093 0.00000 -0.01971 -0.01953 0.00701 D24 -3.04077 0.02280 0.00000 0.02800 0.02776 -3.01301 D25 -1.85755 0.00941 0.00000 -0.07353 -0.07370 -1.93125 D26 -2.66444 -0.00890 0.00000 -0.06880 -0.06906 -2.73350 D27 -0.11776 -0.00603 0.00000 -0.00968 -0.00943 -0.12719 D28 1.93878 -0.00882 0.00000 -0.00817 -0.00806 1.93071 D29 -2.25832 -0.00799 0.00000 -0.00112 -0.00099 -2.25932 D30 -0.41687 0.00090 0.00000 -0.01531 -0.01563 -0.43251 D31 -2.02549 0.00867 0.00000 -0.03119 -0.03151 -2.05699 D32 0.35517 0.00004 0.00000 0.00797 0.00831 0.36347 D33 2.15147 0.01213 0.00000 -0.01902 -0.01898 2.13249 D34 1.80899 -0.01117 0.00000 0.00903 0.00881 1.81780 D35 0.14620 0.00604 0.00000 -0.03844 -0.04000 0.10619 D36 2.56227 0.01146 0.00000 0.01503 0.01529 2.57755 D37 0.82285 0.00652 0.00000 0.01204 0.01181 0.83466 D38 -2.30097 0.00322 0.00000 0.02460 0.02457 -2.27640 D39 -0.76703 0.00026 0.00000 0.01047 0.01026 -0.75677 D40 1.37470 -0.00175 0.00000 0.01751 0.01768 1.39238 D41 -2.85497 -0.00778 0.00000 0.00887 0.00884 -2.84613 D42 1.32797 0.00121 0.00000 -0.00694 -0.00730 1.32066 D43 -2.81349 -0.00080 0.00000 0.00010 0.00012 -2.81338 D44 -0.75997 -0.00683 0.00000 -0.00854 -0.00872 -0.76870 D45 3.08665 0.00330 0.00000 0.01386 0.01379 3.10045 D46 -1.05481 0.00129 0.00000 0.02090 0.02121 -1.03359 D47 0.99871 -0.00474 0.00000 0.01226 0.01238 1.01109 D48 -0.89168 -0.00538 0.00000 -0.00977 -0.00948 -0.90117 D49 2.23535 -0.00220 0.00000 -0.01855 -0.01823 2.21711 D50 0.76132 -0.00077 0.00000 0.03199 0.03184 0.79315 D51 2.84814 0.00546 0.00000 0.02776 0.02743 2.87558 D52 -1.36937 0.00065 0.00000 0.02737 0.02705 -1.34232 D53 -3.09606 -0.00414 0.00000 0.03240 0.03241 -3.06365 D54 -1.00923 0.00209 0.00000 0.02817 0.02800 -0.98123 D55 1.05644 -0.00272 0.00000 0.02778 0.02761 1.08406 D56 -1.38312 0.00019 0.00000 0.00084 0.00130 -1.38182 D57 0.70371 0.00642 0.00000 -0.00339 -0.00311 0.70060 D58 2.76939 0.00161 0.00000 -0.00378 -0.00349 2.76589 D59 0.01702 -0.00108 0.00000 -0.02804 -0.02830 -0.01127 D60 -1.68115 -0.00210 0.00000 -0.05607 -0.05593 -1.73707 D61 1.53472 0.01978 0.00000 -0.00836 -0.00863 1.52609 D62 -1.59403 -0.02035 0.00000 -0.04356 -0.04359 -1.63763 D63 1.72472 0.00194 0.00000 0.00832 0.00810 1.73282 Item Value Threshold Converged? Maximum Force 0.071586 0.000450 NO RMS Force 0.015649 0.000300 NO Maximum Displacement 0.084809 0.001800 NO RMS Displacement 0.021339 0.001200 NO Predicted change in Energy= 1.217477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243710 2.851934 0.031945 2 6 0 1.104204 2.826050 0.074613 3 6 0 1.897227 1.584330 0.072232 4 6 0 1.346668 0.361190 0.013802 5 6 0 0.081534 0.394831 1.390702 6 6 0 -0.671526 1.547977 1.402598 7 1 0 -0.794719 1.896054 -0.037830 8 1 0 -0.830866 3.776651 -0.040548 9 1 0 1.686133 3.757336 0.142982 10 1 0 2.987479 1.714637 0.143890 11 1 0 1.924263 -0.568304 -0.090286 12 1 0 0.276757 0.155429 -0.048406 13 1 0 -0.276421 -0.498631 0.853636 14 1 0 0.931285 0.263446 2.075114 15 1 0 -0.462212 2.386993 2.081450 16 1 0 -1.597393 1.666814 0.816596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348838 0.000000 3 C 2.488384 1.473350 0.000000 4 C 2.955239 2.477503 1.342610 0.000000 5 C 2.826545 2.947672 2.539687 1.870173 0.000000 6 C 1.939593 2.559342 2.893041 2.722191 1.377311 7 H 1.105525 2.117415 2.712168 2.635149 2.249931 8 H 1.097775 2.159028 3.501640 4.050924 3.783868 9 H 2.134567 1.100276 2.184381 3.415513 3.929119 10 H 3.427326 2.187867 1.100347 2.130963 3.426506 11 H 4.051306 3.495902 2.158930 1.099277 2.552764 12 H 2.747450 2.798575 2.163848 1.091292 1.471889 13 H 3.450005 3.683274 3.110316 2.019661 1.102201 14 H 3.500775 3.255587 2.586371 2.105019 1.098981 15 H 2.112910 2.583376 3.201277 3.413369 2.177498 16 H 1.962815 3.031996 3.573969 3.319130 2.183193 6 7 8 9 10 6 C 0.000000 7 H 1.486999 0.000000 8 H 2.659896 1.880947 0.000000 9 H 3.467917 3.106716 2.523755 0.000000 10 H 3.873040 3.790904 4.343464 2.422008 0.000000 11 H 3.666806 3.669969 5.145080 4.338465 2.529246 12 H 2.223476 2.044003 3.786838 3.872558 3.133069 13 H 2.155475 2.607271 4.402842 4.740243 4.006911 14 H 2.161319 3.179470 4.463610 4.063274 3.172305 15 H 1.099363 2.200666 2.563188 3.201700 4.013299 16 H 1.102158 1.194521 2.402847 3.950390 4.634207 11 12 13 14 15 11 H 0.000000 12 H 1.799950 0.000000 13 H 2.395590 1.243977 0.000000 14 H 2.523246 2.224727 1.879181 0.000000 15 H 4.375555 3.172103 3.141476 2.539946 0.000000 16 H 4.268519 2.558311 2.536827 3.153969 1.845846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528298 -0.086297 -0.410604 2 6 0 -1.018819 1.018548 0.171729 3 6 0 0.415817 1.354074 0.170603 4 6 0 1.347829 0.592769 -0.424688 5 6 0 1.016256 -1.111608 0.270084 6 6 0 -0.320906 -1.441723 0.272802 7 1 0 -0.845647 -0.771255 -0.946332 8 1 0 -2.603603 -0.298188 -0.473302 9 1 0 -1.667778 1.723569 0.712475 10 1 0 0.691659 2.270543 0.713521 11 1 0 2.404803 0.878837 -0.521542 12 1 0 1.150283 -0.331233 -0.970685 13 1 0 1.658646 -1.396863 -0.578922 14 1 0 1.516258 -0.756665 1.182099 15 1 0 -0.950262 -1.362861 1.170738 16 1 0 -0.825631 -1.910461 -0.587599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6112304 4.3446602 2.5379257 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6702801747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.295744799034 A.U. after 15 cycles Convg = 0.9992D-08 -V/T = 1.0056 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.68D-01 Max=3.97D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.13D-02 Max=3.12D-01 LinEq1: Iter= 2 NonCon= 51 RMS=8.02D-03 Max=6.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.19D-03 Max=1.69D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.83D-04 Max=4.15D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.23D-05 Max=7.97D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.75D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.66D-06 Max=1.84D-05 LinEq1: Iter= 8 NonCon= 25 RMS=3.29D-07 Max=2.87D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.08D-08 Max=2.99D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=2.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 57.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.025095170 0.031267636 -0.040331383 2 6 0.053088305 -0.032192711 -0.008073072 3 6 -0.008461249 0.071213009 -0.011333365 4 6 0.037452063 -0.007433153 -0.033968457 5 6 -0.020785768 0.001480346 0.076001251 6 6 -0.011662473 -0.017058122 0.079002554 7 1 0.002717713 0.015573787 -0.089054582 8 1 0.000982333 -0.001270432 0.007112452 9 1 0.000624083 0.000074989 0.000287422 10 1 -0.000041634 0.000436134 -0.000321983 11 1 0.006268298 0.001622316 0.006783761 12 1 0.001579969 0.001825830 -0.094343802 13 1 -0.033168847 -0.027541426 0.037130202 14 1 -0.006990683 -0.003989513 0.016273426 15 1 -0.003104075 -0.006656106 0.016192691 16 1 -0.043593202 -0.027352584 0.038642886 ------------------------------------------------------------------- Cartesian Forces: Max 0.094343802 RMS 0.033282225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067896178 RMS 0.015863477 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06251 -0.00466 -0.00010 0.00570 0.00719 Eigenvalues --- 0.01021 0.01065 0.01668 0.01702 0.01793 Eigenvalues --- 0.01906 0.02206 0.02408 0.02669 0.02797 Eigenvalues --- 0.03002 0.03208 0.03815 0.04075 0.04274 Eigenvalues --- 0.04675 0.05229 0.06826 0.10905 0.11452 Eigenvalues --- 0.11682 0.11818 0.13657 0.23801 0.25438 Eigenvalues --- 0.30831 0.33245 0.33743 0.35219 0.35999 Eigenvalues --- 0.36364 0.36633 0.37230 0.38063 0.43211 Eigenvalues --- 0.66508 0.695501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D21 1 0.44246 0.39596 0.22701 0.20232 0.16853 D36 D26 D24 A19 R4 1 -0.16738 0.16540 -0.16253 -0.15800 0.15337 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03050 -0.08586 0.02845 -0.06251 2 R2 0.02065 0.03317 0.00094 -0.00466 3 R3 0.00146 -0.00066 0.00034 -0.00010 4 R4 -0.04475 0.15337 0.00349 0.00570 5 R5 0.00077 0.00182 0.00441 0.00719 6 R6 0.01476 -0.09234 -0.00349 0.01021 7 R7 0.00079 0.00223 -0.01626 0.01065 8 R8 0.00189 -0.00370 0.00661 0.01668 9 R9 -0.02142 0.02987 -0.00540 0.01702 10 R10 0.10045 -0.13219 -0.00286 0.01793 11 R11 -0.16146 0.03406 0.00593 0.01906 12 R12 -0.20000 0.06883 0.00771 0.02206 13 R13 0.00274 -0.01434 -0.01149 0.02408 14 R14 0.00181 -0.00893 -0.00610 0.02669 15 R15 -0.25578 0.06324 0.01266 0.02797 16 R16 -0.04589 0.01452 0.01374 0.03002 17 R17 0.00192 -0.00485 -0.00035 0.03208 18 R18 0.00273 -0.01208 0.00173 0.03815 19 R19 -0.38735 0.39596 -0.00285 0.04075 20 R20 -0.43156 0.44246 -0.00232 0.04274 21 A1 -0.08029 -0.04354 -0.00605 0.04675 22 A2 0.02615 0.02401 0.00251 0.05229 23 A3 0.04685 0.02779 -0.08317 0.06826 24 A4 0.02282 0.03770 0.04549 0.10905 25 A5 -0.01935 0.01764 -0.03809 0.11452 26 A6 -0.00396 -0.05417 -0.02328 0.11682 27 A7 0.00664 0.03367 0.08552 0.11818 28 A8 0.00390 -0.05320 -0.00651 0.13657 29 A9 -0.01076 0.02038 0.02171 0.23801 30 A10 0.03952 0.03538 0.01233 0.25438 31 A11 0.02963 -0.04861 -0.06241 0.30831 32 A12 -0.07710 0.02403 0.02118 0.33245 33 A13 -0.03206 0.03673 0.02162 0.33743 34 A14 -0.02369 0.02669 0.01703 0.35219 35 A15 0.06318 0.03342 -0.00344 0.35999 36 A16 -0.01717 0.01466 -0.02133 0.36364 37 A17 0.07374 -0.07653 -0.00277 0.36633 38 A18 -0.07121 -0.02064 0.00201 0.37230 39 A19 0.12234 -0.15800 -0.05549 0.38063 40 A20 0.03216 -0.02782 -0.02862 0.43211 41 A21 0.01849 0.02330 0.00411 0.66508 42 A22 0.01400 0.02383 0.04044 0.69550 43 A23 0.03686 0.03869 0.000001000.00000 44 A24 0.08328 -0.14292 0.000001000.00000 45 A25 -0.08946 -0.03283 0.000001000.00000 46 A26 0.09874 -0.08458 0.000001000.00000 47 A27 -0.01135 0.01632 0.000001000.00000 48 A28 -0.03215 -0.03276 0.000001000.00000 49 A29 -0.03397 0.13788 0.000001000.00000 50 A30 -0.11924 0.20232 0.000001000.00000 51 A31 -0.15777 0.22701 0.000001000.00000 52 A32 -0.11668 0.14552 0.000001000.00000 53 A33 -0.09640 -0.01449 0.000001000.00000 54 A34 0.03142 -0.12487 0.000001000.00000 55 A35 0.10494 0.03024 0.000001000.00000 56 A36 -0.08341 -0.01229 0.000001000.00000 57 A37 0.08182 0.01898 0.000001000.00000 58 A38 0.07266 -0.14045 0.000001000.00000 59 A39 0.03584 -0.01269 0.000001000.00000 60 A40 0.01720 -0.07653 0.000001000.00000 61 A41 0.06027 -0.07778 0.000001000.00000 62 A42 0.04952 0.01070 0.000001000.00000 63 A43 -0.00165 -0.07054 0.000001000.00000 64 A44 -0.06569 -0.07509 0.000001000.00000 65 D1 -0.00044 0.13518 0.000001000.00000 66 D2 0.01989 0.08775 0.000001000.00000 67 D3 0.07514 0.04488 0.000001000.00000 68 D4 0.09547 -0.00254 0.000001000.00000 69 D5 -0.06395 -0.06340 0.000001000.00000 70 D6 -0.04372 -0.07029 0.000001000.00000 71 D7 -0.13546 0.02134 0.000001000.00000 72 D8 -0.11522 0.01445 0.000001000.00000 73 D9 0.01551 -0.00042 0.000001000.00000 74 D10 0.02696 -0.04433 0.000001000.00000 75 D11 -0.00407 0.04565 0.000001000.00000 76 D12 0.00738 0.00174 0.000001000.00000 77 D13 -0.10739 -0.03054 0.000001000.00000 78 D14 -0.01411 -0.15200 0.000001000.00000 79 D15 -0.11924 0.01481 0.000001000.00000 80 D16 -0.02597 -0.10665 0.000001000.00000 81 D17 0.09308 0.09641 0.000001000.00000 82 D18 0.10116 0.09329 0.000001000.00000 83 D19 0.16940 -0.01258 0.000001000.00000 84 D20 0.17748 -0.01570 0.000001000.00000 85 D21 -0.08492 0.16853 0.000001000.00000 86 D22 -0.08643 0.01820 0.000001000.00000 87 D23 0.03315 -0.01220 0.000001000.00000 88 D24 0.03164 -0.16253 0.000001000.00000 89 D25 -0.15339 0.14817 0.000001000.00000 90 D26 -0.11594 0.16540 0.000001000.00000 91 D27 0.09736 -0.04875 0.000001000.00000 92 D28 -0.01633 -0.02836 0.000001000.00000 93 D29 -0.04133 -0.02130 0.000001000.00000 94 D30 -0.09737 0.02386 0.000001000.00000 95 D31 -0.10008 0.03760 0.000001000.00000 96 D32 -0.00034 -0.02139 0.000001000.00000 97 D33 -0.12991 0.02299 0.000001000.00000 98 D34 0.05622 -0.13660 0.000001000.00000 99 D35 -0.10037 0.02944 0.000001000.00000 100 D36 -0.02637 -0.16738 0.000001000.00000 101 D37 -0.00048 -0.00865 0.000001000.00000 102 D38 0.01985 -0.05608 0.000001000.00000 103 D39 -0.01066 0.02830 0.000001000.00000 104 D40 0.01791 0.02104 0.000001000.00000 105 D41 0.00206 0.03243 0.000001000.00000 106 D42 -0.04251 0.01451 0.000001000.00000 107 D43 -0.01395 0.00725 0.000001000.00000 108 D44 -0.02980 0.01864 0.000001000.00000 109 D45 -0.04387 -0.02020 0.000001000.00000 110 D46 -0.01530 -0.02746 0.000001000.00000 111 D47 -0.03115 -0.01607 0.000001000.00000 112 D48 -0.03835 0.02003 0.000001000.00000 113 D49 -0.05021 0.06538 0.000001000.00000 114 D50 0.03967 -0.04252 0.000001000.00000 115 D51 0.01382 -0.03396 0.000001000.00000 116 D52 0.03120 -0.03369 0.000001000.00000 117 D53 0.08742 0.01367 0.000001000.00000 118 D54 0.06158 0.02223 0.000001000.00000 119 D55 0.07895 0.02250 0.000001000.00000 120 D56 -0.04624 -0.02523 0.000001000.00000 121 D57 -0.07208 -0.01667 0.000001000.00000 122 D58 -0.05470 -0.01640 0.000001000.00000 123 D59 -0.01166 0.01016 0.000001000.00000 124 D60 -0.05631 0.08224 0.000001000.00000 125 D61 -0.05782 -0.06808 0.000001000.00000 126 D62 -0.04026 0.09645 0.000001000.00000 127 D63 0.07781 -0.08428 0.000001000.00000 RFO step: Lambda0=1.100747753D-02 Lambda=-1.17829998D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02078213 RMS(Int)= 0.00067681 Iteration 2 RMS(Cart)= 0.00044354 RMS(Int)= 0.00035934 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00035934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54893 0.02132 0.00000 0.00915 0.00933 2.55826 R2 2.08914 0.01464 0.00000 0.00173 0.00145 2.09059 R3 2.07449 -0.00207 0.00000 -0.00183 -0.00183 2.07267 R4 2.78423 -0.05809 0.00000 -0.04011 -0.03987 2.74436 R5 2.07922 0.00041 0.00000 0.00107 0.00107 2.08029 R6 2.53716 0.03005 0.00000 0.01846 0.01855 2.55571 R7 2.07936 -0.00001 0.00000 0.00046 0.00046 2.07981 R8 2.07733 0.00128 0.00000 0.00116 0.00116 2.07849 R9 2.06224 0.02123 0.00000 0.00286 0.00352 2.06576 R10 2.60274 -0.01028 0.00000 0.00708 0.00675 2.60949 R11 4.25175 0.02459 0.00000 0.02174 0.02102 4.27278 R12 2.78147 0.05454 0.00000 0.06611 0.06642 2.84788 R13 2.08286 0.01501 0.00000 0.00653 0.00653 2.08938 R14 2.07677 0.00521 0.00000 0.00325 0.00325 2.08002 R15 2.81002 0.05702 0.00000 0.05424 0.05475 2.86477 R16 4.20176 0.02650 0.00000 0.05378 0.05409 4.25585 R17 2.07749 0.00433 0.00000 -0.00035 -0.00035 2.07714 R18 2.08278 0.01313 0.00000 0.00213 0.00213 2.08490 R19 3.66530 0.06790 0.00000 0.06792 0.06797 3.73327 R20 3.53412 0.06756 0.00000 -0.03389 -0.03446 3.49965 A1 2.07542 0.01049 0.00000 0.01084 0.01065 2.08607 A2 2.15645 -0.00863 0.00000 -0.00296 -0.00283 2.15362 A3 2.04607 -0.00225 0.00000 -0.00650 -0.00653 2.03955 A4 2.15796 -0.00150 0.00000 -0.00590 -0.00610 2.15186 A5 2.11093 0.00125 0.00000 -0.00338 -0.00328 2.10765 A6 2.01393 0.00032 0.00000 0.00922 0.00932 2.02325 A7 2.14975 -0.00037 0.00000 -0.00144 -0.00174 2.14801 A8 2.01905 -0.00021 0.00000 0.00892 0.00906 2.02811 A9 2.11417 0.00063 0.00000 -0.00758 -0.00744 2.10673 A10 2.16394 -0.00847 0.00000 -0.01601 -0.01583 2.14811 A11 2.18497 0.00570 0.00000 0.00902 0.00722 2.19219 A12 1.92870 0.00231 0.00000 0.00222 0.00279 1.93149 A13 2.10056 -0.00199 0.00000 -0.01287 -0.01345 2.08711 A14 2.11470 -0.00364 0.00000 -0.00920 -0.00973 2.10497 A15 1.09212 -0.01909 0.00000 -0.01784 -0.01804 1.07409 A16 1.67600 0.00399 0.00000 -0.00366 -0.00389 1.67211 A17 2.45959 -0.00390 0.00000 0.02245 0.02258 2.48217 A18 0.97014 0.02633 0.00000 0.03457 0.03494 1.00507 A19 2.07933 0.00390 0.00000 0.03178 0.03156 2.11089 A20 2.04615 0.00090 0.00000 0.00712 0.00559 2.05174 A21 2.14148 -0.00516 0.00000 -0.00720 -0.00680 2.13467 A22 2.14717 -0.00205 0.00000 0.00231 0.00211 2.14928 A23 1.10380 -0.02017 0.00000 -0.02618 -0.02643 1.07737 A24 2.02115 0.00412 0.00000 0.00741 0.00718 2.02833 A25 0.91490 0.02983 0.00000 0.03115 0.03125 0.94615 A26 2.49766 -0.00402 0.00000 -0.01450 -0.01473 2.48293 A27 1.64971 0.00107 0.00000 0.00803 0.00844 1.65814 A28 1.98883 0.00493 0.00000 0.00361 0.00334 1.99218 A29 1.92062 -0.00243 0.00000 0.00939 0.00934 1.92995 A30 1.67093 0.00720 0.00000 0.01389 0.01364 1.68457 A31 1.61444 0.00625 0.00000 -0.05512 -0.05472 1.55973 A32 1.83676 -0.00057 0.00000 -0.04712 -0.04732 1.78945 A33 1.75703 0.01368 0.00000 -0.00297 -0.00322 1.75381 A34 0.86766 0.00123 0.00000 -0.00074 -0.00064 0.86702 A35 2.08862 -0.00645 0.00000 -0.00203 -0.00197 2.08665 A36 1.80182 0.00985 0.00000 0.01830 0.01848 1.82029 A37 2.02680 -0.00267 0.00000 -0.01312 -0.01379 2.01302 A38 0.90477 0.00028 0.00000 0.04551 0.04574 0.95051 A39 1.97283 -0.00926 0.00000 -0.00044 -0.00060 1.97223 A40 1.41655 0.02159 0.00000 0.04502 0.04506 1.46162 A41 1.50404 0.00963 0.00000 0.02475 0.02512 1.52916 A42 2.02213 -0.01502 0.00000 -0.01903 -0.01921 2.00292 A43 1.45181 0.01203 0.00000 0.01692 0.01666 1.46847 A44 1.30474 0.02528 0.00000 0.01556 0.01598 1.32072 D1 -0.03168 0.00012 0.00000 0.00532 0.00530 -0.02638 D2 3.14045 -0.00273 0.00000 0.00754 0.00760 -3.13513 D3 -3.06027 0.00447 0.00000 -0.00917 -0.00929 -3.06956 D4 0.11186 0.00163 0.00000 -0.00694 -0.00699 0.10487 D5 0.77451 0.01329 0.00000 -0.02037 -0.02052 0.75399 D6 1.37873 0.01122 0.00000 -0.01552 -0.01576 1.36298 D7 -2.47297 0.00873 0.00000 -0.00666 -0.00672 -2.47969 D8 -1.86874 0.00666 0.00000 -0.00181 -0.00195 -1.87070 D9 0.01188 -0.00015 0.00000 0.00853 0.00855 0.02043 D10 -3.10757 -0.00262 0.00000 0.01412 0.01420 -3.09337 D11 3.12448 0.00257 0.00000 0.00623 0.00617 3.13065 D12 0.00504 0.00009 0.00000 0.01182 0.01181 0.01685 D13 3.03001 -0.00452 0.00000 -0.00390 -0.00371 3.02630 D14 0.01256 0.00041 0.00000 0.04874 0.04907 0.06163 D15 -0.13490 -0.00192 0.00000 -0.00959 -0.00939 -0.14429 D16 3.13084 0.00301 0.00000 0.04306 0.04338 -3.10896 D17 -1.37170 -0.01009 0.00000 -0.05972 -0.06038 -1.43208 D18 -0.75260 -0.01479 0.00000 -0.07555 -0.07521 -0.82780 D19 1.87974 -0.00500 0.00000 -0.01191 -0.01195 1.86779 D20 2.49884 -0.00971 0.00000 -0.02774 -0.02677 2.47207 D21 2.91976 -0.02339 0.00000 -0.02211 -0.02176 2.89799 D22 -0.10026 0.00049 0.00000 -0.00880 -0.00843 -0.10870 D23 0.00701 0.00099 0.00000 0.05441 0.05432 0.06133 D24 -3.01301 0.02488 0.00000 0.06772 0.06765 -2.94536 D25 -1.93125 0.00872 0.00000 0.01713 0.01745 -1.91380 D26 -2.73350 -0.00984 0.00000 -0.01925 -0.01964 -2.75314 D27 -0.12719 -0.00589 0.00000 0.04234 0.04250 -0.08470 D28 1.93071 -0.00924 0.00000 0.00228 0.00254 1.93325 D29 -2.25932 -0.00833 0.00000 -0.01836 -0.01866 -2.27798 D30 -0.43251 0.00107 0.00000 -0.01342 -0.01346 -0.44597 D31 -2.05699 0.00876 0.00000 0.00689 0.00708 -2.04992 D32 0.36347 0.00013 0.00000 -0.01526 -0.01536 0.34812 D33 2.13249 0.01384 0.00000 -0.00509 -0.00500 2.12749 D34 1.81780 -0.01105 0.00000 0.03909 0.03865 1.85645 D35 0.10619 0.00638 0.00000 0.05521 0.05452 0.16072 D36 2.57755 0.01362 0.00000 0.05590 0.05500 2.63255 D37 0.83466 0.00695 0.00000 0.00037 0.00023 0.83489 D38 -2.27640 0.00410 0.00000 0.00260 0.00253 -2.27387 D39 -0.75677 -0.00052 0.00000 -0.02988 -0.02993 -0.78670 D40 1.39238 -0.00292 0.00000 -0.03280 -0.03272 1.35966 D41 -2.84613 -0.00898 0.00000 -0.03941 -0.03916 -2.88529 D42 1.32066 0.00134 0.00000 -0.01264 -0.01271 1.30796 D43 -2.81338 -0.00105 0.00000 -0.01557 -0.01549 -2.82887 D44 -0.76870 -0.00712 0.00000 -0.02218 -0.02194 -0.79064 D45 3.10045 0.00356 0.00000 -0.02033 -0.02045 3.08000 D46 -1.03359 0.00116 0.00000 -0.02326 -0.02323 -1.05683 D47 1.01109 -0.00490 0.00000 -0.02987 -0.02968 0.98141 D48 -0.90117 -0.00551 0.00000 -0.01882 -0.01927 -0.92044 D49 2.21711 -0.00291 0.00000 -0.02450 -0.02496 2.19216 D50 0.79315 0.00020 0.00000 -0.01713 -0.01695 0.77620 D51 2.87558 0.00612 0.00000 -0.01314 -0.01306 2.86252 D52 -1.34232 0.00154 0.00000 -0.01830 -0.01785 -1.36017 D53 -3.06365 -0.00448 0.00000 -0.03376 -0.03378 -3.09743 D54 -0.98123 0.00144 0.00000 -0.02977 -0.02988 -1.01111 D55 1.08406 -0.00314 0.00000 -0.03493 -0.03467 1.04938 D56 -1.38182 0.00069 0.00000 -0.00265 -0.00269 -1.38451 D57 0.70060 0.00660 0.00000 0.00133 0.00121 0.70181 D58 2.76589 0.00202 0.00000 -0.00383 -0.00359 2.76231 D59 -0.01127 -0.00104 0.00000 0.03222 0.03194 0.02067 D60 -1.73707 -0.00306 0.00000 0.02782 0.02772 -1.70935 D61 1.52609 0.02082 0.00000 0.04113 0.04105 1.56714 D62 -1.63763 -0.02138 0.00000 -0.01771 -0.01754 -1.65517 D63 1.73282 0.00301 0.00000 0.05881 0.05854 1.79135 Item Value Threshold Converged? Maximum Force 0.067896 0.000450 NO RMS Force 0.015863 0.000300 NO Maximum Displacement 0.092519 0.001800 NO RMS Displacement 0.020838 0.001200 NO Predicted change in Energy=-2.519863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235857 2.850535 0.007666 2 6 0 1.116842 2.831610 0.058169 3 6 0 1.896817 1.606725 0.076340 4 6 0 1.339209 0.375839 0.021180 5 6 0 0.084490 0.380775 1.383284 6 6 0 -0.666792 1.538797 1.420633 7 1 0 -0.792745 1.896205 -0.047209 8 1 0 -0.824129 3.772802 -0.072011 9 1 0 1.691131 3.768796 0.119212 10 1 0 2.987225 1.726239 0.165898 11 1 0 1.930072 -0.547258 -0.071158 12 1 0 0.273057 0.164842 -0.096233 13 1 0 -0.310129 -0.509214 0.859199 14 1 0 0.916456 0.229546 2.087916 15 1 0 -0.434755 2.367826 2.104052 16 1 0 -1.612190 1.662672 0.865555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353774 0.000000 3 C 2.469833 1.452252 0.000000 4 C 2.933451 2.466096 1.352424 0.000000 5 C 2.845111 2.971241 2.548643 1.851937 0.000000 6 C 1.975560 2.590178 2.895484 2.708316 1.380881 7 H 1.106292 2.128992 2.707915 2.619430 2.261057 8 H 1.096809 2.161055 3.481012 4.028408 3.801226 9 H 2.137506 1.100841 2.172256 3.412567 3.957001 10 H 3.417212 2.175267 1.100588 2.135528 3.423181 11 H 4.030194 3.477761 2.159283 1.099889 2.526425 12 H 2.735459 2.801333 2.178395 1.093154 1.507035 13 H 3.466776 3.720081 3.156054 2.050831 1.105654 14 H 3.539046 3.306171 2.627578 2.114596 1.100702 15 H 2.160417 2.609250 3.182314 3.384275 2.176578 16 H 2.010295 3.076671 3.597099 3.328613 2.188613 6 7 8 9 10 6 C 0.000000 7 H 1.515970 0.000000 8 H 2.691379 1.877024 0.000000 9 H 3.496626 3.115114 2.522522 0.000000 10 H 3.867989 3.789786 4.332603 2.419520 0.000000 11 H 3.649763 3.658527 5.123334 4.326853 2.518443 12 H 2.252099 2.033704 3.771178 3.878896 3.142194 13 H 2.153315 2.615440 4.412143 4.780584 4.043570 14 H 2.160111 3.202792 4.499954 4.123373 3.197237 15 H 1.099177 2.231257 2.619316 3.228265 3.984724 16 H 1.103283 1.248666 2.439820 3.988072 4.652761 11 12 13 14 15 11 H 0.000000 12 H 1.803723 0.000000 13 H 2.426008 1.306640 0.000000 14 H 2.508474 2.277862 1.886803 0.000000 15 H 4.338394 3.193022 3.137284 2.529481 0.000000 16 H 4.278884 2.592815 2.532290 3.153105 1.848639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495171 -0.326434 -0.417487 2 6 0 -1.177669 0.849759 0.172824 3 6 0 0.165571 1.401761 0.178628 4 6 0 1.213989 0.798514 -0.426321 5 6 0 1.204421 -0.924366 0.252841 6 6 0 -0.057908 -1.482963 0.289302 7 1 0 -0.711325 -0.899303 -0.947853 8 1 0 -2.519547 -0.713410 -0.479881 9 1 0 -1.940179 1.433465 0.711077 10 1 0 0.301939 2.342582 0.733205 11 1 0 2.206402 1.264681 -0.513273 12 1 0 1.165009 -0.118187 -1.019824 13 1 0 1.870538 -1.136259 -0.603815 14 1 0 1.663788 -0.517463 1.166601 15 1 0 -0.669612 -1.493287 1.202484 16 1 0 -0.486408 -2.060445 -0.547440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107868 4.3093981 2.5327728 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4317095377 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.270514199871 A.U. after 16 cycles Convg = 0.2233D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.64D-01 Max=4.09D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.98D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=8.74D-03 Max=7.12D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.52D-03 Max=2.04D-02 LinEq1: Iter= 4 NonCon= 51 RMS=5.53D-04 Max=4.98D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.02D-04 Max=9.61D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.17D-05 Max=1.66D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.85D-06 Max=1.84D-05 LinEq1: Iter= 8 NonCon= 26 RMS=3.87D-07 Max=3.67D-06 LinEq1: Iter= 9 NonCon= 3 RMS=5.12D-08 Max=2.25D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 58.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.021024349 0.025466728 -0.034059413 2 6 0.042407756 -0.024878163 -0.006526784 3 6 -0.005417150 0.056267144 -0.011557665 4 6 0.029079469 -0.004800981 -0.024845325 5 6 -0.013892036 -0.002699684 0.065762879 6 6 -0.010592650 -0.010830698 0.069232902 7 1 0.002818098 0.014745277 -0.082348902 8 1 0.000741501 -0.000895040 0.007197982 9 1 0.000189959 0.000370960 0.000240105 10 1 0.000138400 -0.000093453 -0.000287074 11 1 0.005325123 0.001561103 0.007075945 12 1 0.003259906 0.003488737 -0.089583455 13 1 -0.028162768 -0.022827011 0.034949767 14 1 -0.007382036 -0.004160533 0.014280547 15 1 -0.002842218 -0.006264446 0.013980715 16 1 -0.036695703 -0.024449940 0.036487777 ------------------------------------------------------------------- Cartesian Forces: Max 0.089583455 RMS 0.029080416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058375978 RMS 0.013702193 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07047 -0.00471 -0.00002 0.00595 0.00777 Eigenvalues --- 0.01049 0.01065 0.01645 0.01695 0.01791 Eigenvalues --- 0.01931 0.02152 0.02426 0.02606 0.02902 Eigenvalues --- 0.03001 0.03155 0.03745 0.03915 0.04308 Eigenvalues --- 0.04671 0.05209 0.06529 0.10644 0.10917 Eigenvalues --- 0.11557 0.11723 0.13739 0.23843 0.25539 Eigenvalues --- 0.31952 0.33318 0.33550 0.35235 0.35991 Eigenvalues --- 0.36354 0.36624 0.37078 0.38689 0.44719 Eigenvalues --- 0.64755 0.673381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.47135 0.38295 0.23386 0.19115 -0.16584 D26 D21 A19 D24 D14 1 0.16102 0.15813 -0.15780 -0.15675 -0.15601 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03147 -0.09090 0.02511 -0.07047 2 R2 0.02133 0.03243 0.00045 -0.00471 3 R3 0.00115 0.00104 0.00018 -0.00002 4 R4 -0.04996 0.15005 -0.00433 0.00595 5 R5 0.00095 0.00172 0.00449 0.00777 6 R6 0.01919 -0.10515 0.00032 0.01049 7 R7 0.00087 0.00252 0.01747 0.01065 8 R8 0.00206 -0.00389 0.00830 0.01645 9 R9 -0.01690 0.02927 -0.00459 0.01695 10 R10 0.10168 -0.14129 -0.00381 0.01791 11 R11 -0.15822 0.03042 -0.00557 0.01931 12 R12 -0.19306 0.07586 0.00814 0.02152 13 R13 0.00376 -0.01562 -0.00976 0.02426 14 R14 0.00230 -0.01129 -0.00618 0.02606 15 R15 -0.24968 0.06897 0.01393 0.02902 16 R16 -0.04248 0.01227 0.01195 0.03001 17 R17 0.00185 -0.00382 0.00478 0.03155 18 R18 0.00306 -0.01018 -0.00249 0.03745 19 R19 -0.38086 0.38295 0.00167 0.03915 20 R20 -0.44385 0.47135 0.00160 0.04308 21 A1 -0.07960 -0.03802 -0.00444 0.04671 22 A2 0.02713 0.01868 0.00346 0.05209 23 A3 0.04637 0.02551 -0.08059 0.06529 24 A4 0.02146 0.03629 0.06200 0.10644 25 A5 -0.01969 0.01695 0.03124 0.10917 26 A6 -0.00229 -0.05207 0.05788 0.11557 27 A7 0.00884 0.03074 -0.00228 0.11723 28 A8 0.00397 -0.05089 -0.00361 0.13739 29 A9 -0.01311 0.02110 0.01652 0.23843 30 A10 0.03667 0.03663 0.01159 0.25539 31 A11 0.03025 -0.04135 -0.03495 0.31952 32 A12 -0.07915 0.02172 0.01598 0.33318 33 A13 -0.03560 0.04171 0.02193 0.33550 34 A14 -0.02656 0.02859 0.01303 0.35235 35 A15 0.06078 0.02817 0.00092 0.35991 36 A16 -0.01994 0.01483 -0.01685 0.36354 37 A17 0.07569 -0.07313 -0.00369 0.36624 38 A18 -0.06527 -0.01666 -0.00090 0.37078 39 A19 0.12637 -0.15780 0.04778 0.38689 40 A20 0.02702 -0.02217 -0.03804 0.44719 41 A21 0.01516 0.02346 -0.00459 0.64755 42 A22 0.01535 0.02111 0.02937 0.67338 43 A23 0.03421 0.03330 0.000001000.00000 44 A24 0.08764 -0.13450 0.000001000.00000 45 A25 -0.08496 -0.03073 0.000001000.00000 46 A26 0.09820 -0.08182 0.000001000.00000 47 A27 -0.01233 0.01495 0.000001000.00000 48 A28 -0.03055 -0.02992 0.000001000.00000 49 A29 -0.03396 0.12996 0.000001000.00000 50 A30 -0.11745 0.19115 0.000001000.00000 51 A31 -0.16549 0.23386 0.000001000.00000 52 A32 -0.12258 0.15034 0.000001000.00000 53 A33 -0.09867 -0.00435 0.000001000.00000 54 A34 0.03332 -0.11823 0.000001000.00000 55 A35 0.10463 0.02692 0.000001000.00000 56 A36 -0.08317 -0.00945 0.000001000.00000 57 A37 0.08067 0.01579 0.000001000.00000 58 A38 0.08008 -0.14763 0.000001000.00000 59 A39 0.03559 -0.01580 0.000001000.00000 60 A40 0.02372 -0.07424 0.000001000.00000 61 A41 0.06512 -0.07813 0.000001000.00000 62 A42 0.04681 0.01097 0.000001000.00000 63 A43 0.00544 -0.06524 0.000001000.00000 64 A44 -0.06547 -0.06991 0.000001000.00000 65 D1 0.00014 0.12424 0.000001000.00000 66 D2 0.02036 0.08061 0.000001000.00000 67 D3 0.07378 0.04623 0.000001000.00000 68 D4 0.09400 0.00260 0.000001000.00000 69 D5 -0.06630 -0.04894 0.000001000.00000 70 D6 -0.04566 -0.05864 0.000001000.00000 71 D7 -0.13570 0.02396 0.000001000.00000 72 D8 -0.11505 0.01426 0.000001000.00000 73 D9 0.01650 0.00121 0.000001000.00000 74 D10 0.02894 -0.03817 0.000001000.00000 75 D11 -0.00316 0.04401 0.000001000.00000 76 D12 0.00929 0.00463 0.000001000.00000 77 D13 -0.10713 -0.02266 0.000001000.00000 78 D14 -0.00538 -0.15601 0.000001000.00000 79 D15 -0.11984 0.01736 0.000001000.00000 80 D16 -0.01809 -0.11600 0.000001000.00000 81 D17 0.08197 0.10148 0.000001000.00000 82 D18 0.09229 0.09324 0.000001000.00000 83 D19 0.16423 -0.02007 0.000001000.00000 84 D20 0.17455 -0.02831 0.000001000.00000 85 D21 -0.08887 0.15813 0.000001000.00000 86 D22 -0.08623 0.02099 0.000001000.00000 87 D23 0.03898 -0.01962 0.000001000.00000 88 D24 0.04162 -0.15675 0.000001000.00000 89 D25 -0.14944 0.14482 0.000001000.00000 90 D26 -0.11900 0.16102 0.000001000.00000 91 D27 0.11445 -0.06544 0.000001000.00000 92 D28 -0.01443 -0.02698 0.000001000.00000 93 D29 -0.04392 -0.01699 0.000001000.00000 94 D30 -0.10190 0.02582 0.000001000.00000 95 D31 -0.09776 0.03884 0.000001000.00000 96 D32 -0.00321 -0.01520 0.000001000.00000 97 D33 -0.12761 0.02077 0.000001000.00000 98 D34 0.06196 -0.13487 0.000001000.00000 99 D35 -0.09000 0.01856 0.000001000.00000 100 D36 -0.01659 -0.16584 0.000001000.00000 101 D37 0.00059 -0.00795 0.000001000.00000 102 D38 0.02082 -0.05159 0.000001000.00000 103 D39 -0.01505 0.02793 0.000001000.00000 104 D40 0.01276 0.02451 0.000001000.00000 105 D41 -0.00550 0.03189 0.000001000.00000 106 D42 -0.04481 0.01345 0.000001000.00000 107 D43 -0.01700 0.01003 0.000001000.00000 108 D44 -0.03526 0.01741 0.000001000.00000 109 D45 -0.04617 -0.01969 0.000001000.00000 110 D46 -0.01835 -0.02311 0.000001000.00000 111 D47 -0.03662 -0.01573 0.000001000.00000 112 D48 -0.04218 0.02675 0.000001000.00000 113 D49 -0.05488 0.06677 0.000001000.00000 114 D50 0.03685 -0.04595 0.000001000.00000 115 D51 0.01214 -0.03380 0.000001000.00000 116 D52 0.02743 -0.03695 0.000001000.00000 117 D53 0.08010 0.01145 0.000001000.00000 118 D54 0.05539 0.02360 0.000001000.00000 119 D55 0.07068 0.02045 0.000001000.00000 120 D56 -0.04426 -0.02648 0.000001000.00000 121 D57 -0.06897 -0.01434 0.000001000.00000 122 D58 -0.05367 -0.01748 0.000001000.00000 123 D59 -0.00547 0.01153 0.000001000.00000 124 D60 -0.05467 0.07600 0.000001000.00000 125 D61 -0.05204 -0.06113 0.000001000.00000 126 D62 -0.03967 0.09366 0.000001000.00000 127 D63 0.08819 -0.08409 0.000001000.00000 RFO step: Lambda0=8.029676624D-03 Lambda=-1.01610723D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.276 Iteration 1 RMS(Cart)= 0.01927383 RMS(Int)= 0.00067523 Iteration 2 RMS(Cart)= 0.00037058 RMS(Int)= 0.00038437 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00038437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55826 0.01673 0.00000 0.00669 0.00674 2.56501 R2 2.09059 0.01136 0.00000 0.00078 0.00060 2.09119 R3 2.07267 -0.00167 0.00000 -0.00205 -0.00205 2.07062 R4 2.74436 -0.04631 0.00000 -0.03217 -0.03200 2.71236 R5 2.08029 0.00043 0.00000 0.00096 0.00096 2.08125 R6 2.55571 0.02372 0.00000 0.01815 0.01828 2.57399 R7 2.07981 0.00010 0.00000 0.00041 0.00041 2.08022 R8 2.07849 0.00096 0.00000 0.00158 0.00158 2.08007 R9 2.06576 0.01700 0.00000 0.00292 0.00382 2.06958 R10 2.60949 -0.00805 0.00000 0.00655 0.00629 2.61578 R11 4.27278 0.02286 0.00000 0.04271 0.04213 4.31491 R12 2.84788 0.04908 0.00000 0.08024 0.08045 2.92833 R13 2.08938 0.01186 0.00000 0.00590 0.00590 2.09528 R14 2.08002 0.00413 0.00000 0.00345 0.00345 2.08348 R15 2.86477 0.05085 0.00000 0.05518 0.05574 2.92051 R16 4.25585 0.02553 0.00000 0.04697 0.04712 4.30297 R17 2.07714 0.00337 0.00000 -0.00067 -0.00067 2.07648 R18 2.08490 0.01034 0.00000 0.00116 0.00116 2.08606 R19 3.73327 0.05838 0.00000 0.09292 0.09289 3.82616 R20 3.49965 0.05730 0.00000 -0.03980 -0.04040 3.45925 A1 2.08607 0.00911 0.00000 0.00596 0.00573 2.09180 A2 2.15362 -0.00722 0.00000 -0.00022 -0.00011 2.15351 A3 2.03955 -0.00217 0.00000 -0.00401 -0.00407 2.03547 A4 2.15186 -0.00157 0.00000 -0.00660 -0.00681 2.14505 A5 2.10765 0.00075 0.00000 -0.00189 -0.00178 2.10587 A6 2.02325 0.00088 0.00000 0.00852 0.00862 2.03187 A7 2.14801 -0.00053 0.00000 0.00001 -0.00012 2.14790 A8 2.02811 0.00043 0.00000 0.00796 0.00802 2.03613 A9 2.10673 0.00014 0.00000 -0.00813 -0.00808 2.09865 A10 2.14811 -0.00733 0.00000 -0.01846 -0.01839 2.12973 A11 2.19219 0.00438 0.00000 0.00880 0.00683 2.19902 A12 1.93149 0.00229 0.00000 0.00194 0.00247 1.93396 A13 2.08711 -0.00218 0.00000 -0.01286 -0.01352 2.07359 A14 2.10497 -0.00352 0.00000 -0.01032 -0.01083 2.09414 A15 1.07409 -0.01651 0.00000 -0.02127 -0.02123 1.05286 A16 1.67211 0.00408 0.00000 0.01552 0.01567 1.68778 A17 2.48217 -0.00276 0.00000 0.00673 0.00662 2.48880 A18 1.00507 0.02335 0.00000 0.04020 0.04065 1.04572 A19 2.11089 0.00398 0.00000 0.04318 0.04278 2.15367 A20 2.05174 -0.00019 0.00000 0.00156 -0.00032 2.05142 A21 2.13467 -0.00425 0.00000 -0.00740 -0.00715 2.12752 A22 2.14928 -0.00201 0.00000 0.00192 0.00173 2.15100 A23 1.07737 -0.01745 0.00000 -0.02057 -0.02082 1.05655 A24 2.02833 0.00350 0.00000 -0.01065 -0.01067 2.01766 A25 0.94615 0.02622 0.00000 0.03024 0.03040 0.97656 A26 2.48293 -0.00339 0.00000 -0.00446 -0.00494 2.47799 A27 1.65814 0.00163 0.00000 -0.00618 -0.00582 1.65233 A28 1.99218 0.00395 0.00000 0.00467 0.00458 1.99676 A29 1.92995 -0.00236 0.00000 0.01043 0.01036 1.94031 A30 1.68457 0.00551 0.00000 0.02921 0.02892 1.71349 A31 1.55973 0.00464 0.00000 -0.06322 -0.06258 1.49715 A32 1.78945 -0.00095 0.00000 -0.04508 -0.04518 1.74427 A33 1.75381 0.01123 0.00000 -0.00334 -0.00343 1.75039 A34 0.86702 0.00175 0.00000 -0.01056 -0.01053 0.85648 A35 2.08665 -0.00576 0.00000 -0.00101 -0.00100 2.08565 A36 1.82029 0.00833 0.00000 0.01682 0.01694 1.83723 A37 2.01302 -0.00268 0.00000 -0.01266 -0.01334 1.99968 A38 0.95051 0.00128 0.00000 0.05438 0.05461 1.00512 A39 1.97223 -0.00763 0.00000 -0.00041 -0.00042 1.97181 A40 1.46162 0.01890 0.00000 0.04114 0.04110 1.50271 A41 1.52916 0.00902 0.00000 0.03298 0.03334 1.56250 A42 2.00292 -0.01273 0.00000 -0.01943 -0.01948 1.98345 A43 1.46847 0.01031 0.00000 0.00703 0.00678 1.47525 A44 1.32072 0.02250 0.00000 0.02190 0.02213 1.34286 D1 -0.02638 -0.00050 0.00000 0.01254 0.01252 -0.01386 D2 -3.13513 -0.00260 0.00000 0.01111 0.01113 -3.12400 D3 -3.06956 0.00309 0.00000 -0.00887 -0.00895 -3.07851 D4 0.10487 0.00099 0.00000 -0.01030 -0.01034 0.09453 D5 0.75399 0.01158 0.00000 -0.02429 -0.02440 0.72959 D6 1.36298 0.00935 0.00000 -0.01896 -0.01914 1.34384 D7 -2.47969 0.00788 0.00000 -0.00409 -0.00417 -2.48386 D8 -1.87070 0.00566 0.00000 0.00124 0.00109 -1.86961 D9 0.02043 -0.00010 0.00000 0.00131 0.00126 0.02169 D10 -3.09337 -0.00199 0.00000 0.00787 0.00790 -3.08547 D11 3.13065 0.00190 0.00000 0.00252 0.00243 3.13308 D12 0.01685 0.00001 0.00000 0.00907 0.00907 0.02592 D13 3.02630 -0.00347 0.00000 -0.00556 -0.00528 3.02102 D14 0.06163 0.00138 0.00000 0.05378 0.05408 0.11571 D15 -0.14429 -0.00149 0.00000 -0.01214 -0.01190 -0.15619 D16 -3.10896 0.00335 0.00000 0.04719 0.04747 -3.06150 D17 -1.43208 -0.00977 0.00000 -0.06239 -0.06293 -1.49502 D18 -0.82780 -0.01409 0.00000 -0.07730 -0.07708 -0.90488 D19 1.86779 -0.00454 0.00000 -0.00738 -0.00727 1.86052 D20 2.47207 -0.00886 0.00000 -0.02230 -0.02141 2.45066 D21 2.89799 -0.02108 0.00000 -0.03665 -0.03631 2.86169 D22 -0.10870 0.00056 0.00000 -0.02922 -0.02883 -0.13753 D23 0.06133 0.00116 0.00000 0.04466 0.04459 0.10592 D24 -2.94536 0.02279 0.00000 0.05209 0.05207 -2.89329 D25 -1.91380 0.00673 0.00000 0.00900 0.00942 -1.90438 D26 -2.75314 -0.00992 0.00000 -0.01716 -0.01723 -2.77038 D27 -0.08470 -0.00577 0.00000 0.05330 0.05344 -0.03126 D28 1.93325 -0.00732 0.00000 -0.00270 -0.00262 1.93063 D29 -2.27798 -0.00678 0.00000 0.00391 0.00300 -2.27498 D30 -0.44597 0.00152 0.00000 0.00256 0.00279 -0.44318 D31 -2.04992 0.00711 0.00000 0.00374 0.00372 -2.04620 D32 0.34812 -0.00016 0.00000 -0.00154 -0.00137 0.34674 D33 2.12749 0.01189 0.00000 0.02178 0.02130 2.14878 D34 1.85645 -0.00865 0.00000 0.02460 0.02410 1.88055 D35 0.16072 0.00573 0.00000 0.06617 0.06569 0.22641 D36 2.63255 0.01283 0.00000 0.05596 0.05543 2.68798 D37 0.83489 0.00594 0.00000 -0.00328 -0.00340 0.83149 D38 -2.27387 0.00385 0.00000 -0.00471 -0.00479 -2.27866 D39 -0.78670 -0.00095 0.00000 -0.00545 -0.00553 -0.79223 D40 1.35966 -0.00295 0.00000 -0.01375 -0.01360 1.34606 D41 -2.88529 -0.00773 0.00000 -0.01651 -0.01613 -2.90142 D42 1.30796 0.00097 0.00000 0.00839 0.00831 1.31627 D43 -2.82887 -0.00104 0.00000 0.00009 0.00023 -2.82864 D44 -0.79064 -0.00582 0.00000 -0.00268 -0.00229 -0.79293 D45 3.08000 0.00302 0.00000 -0.00065 -0.00082 3.07918 D46 -1.05683 0.00101 0.00000 -0.00894 -0.00890 -1.06573 D47 0.98141 -0.00376 0.00000 -0.01171 -0.01143 0.96998 D48 -0.92044 -0.00521 0.00000 -0.02387 -0.02434 -0.94477 D49 2.19216 -0.00323 0.00000 -0.03046 -0.03095 2.16120 D50 0.77620 0.00057 0.00000 0.00718 0.00769 0.78389 D51 2.86252 0.00536 0.00000 0.01060 0.01081 2.87333 D52 -1.36017 0.00185 0.00000 0.00300 0.00360 -1.35657 D53 -3.09743 -0.00409 0.00000 -0.01405 -0.01389 -3.11132 D54 -1.01111 0.00071 0.00000 -0.01064 -0.01077 -1.02188 D55 1.04938 -0.00280 0.00000 -0.01823 -0.01798 1.03141 D56 -1.38451 0.00109 0.00000 0.01718 0.01723 -1.36728 D57 0.70181 0.00588 0.00000 0.02059 0.02034 0.72215 D58 2.76231 0.00237 0.00000 0.01300 0.01314 2.77544 D59 0.02067 -0.00121 0.00000 -0.00066 -0.00081 0.01986 D60 -1.70935 -0.00324 0.00000 0.00821 0.00804 -1.70131 D61 1.56714 0.01840 0.00000 0.01564 0.01552 1.58266 D62 -1.65517 -0.01905 0.00000 -0.04551 -0.04516 -1.70033 D63 1.79135 0.00318 0.00000 0.03579 0.03574 1.82709 Item Value Threshold Converged? Maximum Force 0.058376 0.000450 NO RMS Force 0.013702 0.000300 NO Maximum Displacement 0.095407 0.001800 NO RMS Displacement 0.019299 0.001200 NO Predicted change in Energy=-2.439956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224011 2.859812 -0.016263 2 6 0 1.131847 2.840980 0.044364 3 6 0 1.894025 1.625186 0.077111 4 6 0 1.324064 0.389148 0.025463 5 6 0 0.094668 0.368248 1.381592 6 6 0 -0.669602 1.521066 1.435867 7 1 0 -0.786887 1.907870 -0.055808 8 1 0 -0.811134 3.781234 -0.099239 9 1 0 1.704562 3.780009 0.100840 10 1 0 2.984988 1.728772 0.181261 11 1 0 1.926307 -0.528184 -0.060593 12 1 0 0.263722 0.175996 -0.146720 13 1 0 -0.326269 -0.528934 0.884345 14 1 0 0.910710 0.213488 2.106641 15 1 0 -0.430019 2.344741 2.122581 16 1 0 -1.628271 1.637307 0.901051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357343 0.000000 3 C 2.453385 1.435320 0.000000 4 C 2.915898 2.459428 1.362099 0.000000 5 C 2.874621 2.996384 2.553282 1.830556 0.000000 6 C 2.024717 2.631287 2.903317 2.691688 1.384212 7 H 1.106611 2.135946 2.699049 2.601776 2.283351 8 H 1.095726 2.163301 3.463745 4.010096 3.829074 9 H 2.140062 1.101348 2.163266 3.412975 3.983992 10 H 3.408217 2.165613 1.100807 2.139517 3.412589 11 H 4.013023 3.463156 2.158010 1.100727 2.497677 12 H 2.730893 2.809322 2.192747 1.095174 1.549606 13 H 3.507870 3.766695 3.197119 2.074645 1.108774 14 H 3.577338 3.347476 2.660600 2.129089 1.102530 15 H 2.209614 2.646632 3.178504 3.361407 2.175059 16 H 2.075556 3.130653 3.617402 3.322775 2.193159 6 7 8 9 10 6 C 0.000000 7 H 1.545467 0.000000 8 H 2.735862 1.874024 0.000000 9 H 3.538613 3.120378 2.523640 0.000000 10 H 3.869523 3.783559 4.324560 2.419407 0.000000 11 H 3.630092 3.646341 5.105503 4.316915 2.504626 12 H 2.277036 2.027667 3.762355 3.889243 3.150233 13 H 2.150477 2.652182 4.447480 4.827540 4.068905 14 H 2.158027 3.229388 4.534254 4.168154 3.210265 15 H 1.098825 2.250241 2.673059 3.271677 3.976231 16 H 1.103896 1.302578 2.502942 4.042188 4.669970 11 12 13 14 15 11 H 0.000000 12 H 1.807616 0.000000 13 H 2.442746 1.381344 0.000000 14 H 2.505677 2.344704 1.890850 0.000000 15 H 4.309550 3.214725 3.130814 2.517945 0.000000 16 H 4.271900 2.610152 2.527466 3.150735 1.851595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422037 -0.585424 -0.420464 2 6 0 -1.325211 0.628560 0.178909 3 6 0 -0.115709 1.401360 0.183929 4 6 0 1.028840 0.994298 -0.432205 5 6 0 1.373556 -0.671755 0.243349 6 6 0 0.248762 -1.476807 0.296015 7 1 0 -0.546135 -1.012072 -0.945205 8 1 0 -2.355448 -1.156350 -0.478799 9 1 0 -2.183533 1.058330 0.718862 10 1 0 -0.136094 2.347024 0.747029 11 1 0 1.911571 1.646769 -0.513867 12 1 0 1.136566 0.112129 -1.072188 13 1 0 2.074945 -0.788713 -0.607388 14 1 0 1.762619 -0.207635 1.164649 15 1 0 -0.337230 -1.596106 1.217859 16 1 0 -0.056468 -2.144768 -0.528150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6416781 4.2284576 2.5208955 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1271281374 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.246092285622 A.U. after 16 cycles Convg = 0.2331D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.67D-01 Max=4.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.81D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=9.23D-03 Max=8.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.58D-03 Max=2.79D-02 LinEq1: Iter= 4 NonCon= 51 RMS=5.40D-04 Max=5.08D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.02D-04 Max=1.03D-03 LinEq1: Iter= 6 NonCon= 51 RMS=2.19D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.71D-06 Max=2.59D-05 LinEq1: Iter= 8 NonCon= 27 RMS=4.63D-07 Max=2.87D-06 LinEq1: Iter= 9 NonCon= 3 RMS=5.34D-08 Max=2.49D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.016826730 0.020733694 -0.027385431 2 6 0.032514324 -0.018321269 -0.005288404 3 6 -0.002188384 0.042415270 -0.011330557 4 6 0.020178287 -0.002640724 -0.016433035 5 6 -0.007548820 -0.006095258 0.055828068 6 6 -0.009454377 -0.006382040 0.059623385 7 1 0.003035468 0.014446837 -0.074680930 8 1 0.000532270 -0.000522837 0.007142696 9 1 -0.000125631 0.000529910 0.000164353 10 1 0.000237256 -0.000454591 -0.000259874 11 1 0.004413607 0.001392089 0.007142968 12 1 0.004449076 0.005174117 -0.084167731 13 1 -0.022635518 -0.018554089 0.032519629 14 1 -0.007428979 -0.004028122 0.012329995 15 1 -0.002637002 -0.005550185 0.011631965 16 1 -0.030168306 -0.022142803 0.033162903 ------------------------------------------------------------------- Cartesian Forces: Max 0.084167731 RMS 0.025107126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049007605 RMS 0.011611565 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07335 -0.00377 0.00011 0.00623 0.00846 Eigenvalues --- 0.01060 0.01081 0.01592 0.01663 0.01796 Eigenvalues --- 0.01979 0.02101 0.02447 0.02544 0.02929 Eigenvalues --- 0.03042 0.03129 0.03690 0.03782 0.04342 Eigenvalues --- 0.04687 0.05180 0.06380 0.10334 0.10409 Eigenvalues --- 0.11579 0.11756 0.13791 0.23956 0.25661 Eigenvalues --- 0.32433 0.33378 0.33520 0.35252 0.35965 Eigenvalues --- 0.36289 0.36667 0.36959 0.39139 0.46505 Eigenvalues --- 0.62936 0.659181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.49864 0.35986 0.24057 0.17776 -0.16474 D14 D26 A19 A38 A32 1 -0.16250 0.15946 -0.15843 -0.15583 0.15525 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03270 -0.09146 0.01999 -0.07335 2 R2 0.02075 0.03019 -0.00064 -0.00377 3 R3 0.00080 0.00252 0.00057 0.00011 4 R4 -0.05400 0.14326 -0.00420 0.00623 5 R5 0.00111 0.00148 0.00477 0.00846 6 R6 0.02333 -0.11520 -0.01110 0.01060 7 R7 0.00095 0.00282 0.01406 0.01081 8 R8 0.00231 -0.00465 0.00942 0.01592 9 R9 -0.01166 0.02571 -0.00260 0.01663 10 R10 0.10273 -0.14559 -0.00622 0.01796 11 R11 -0.15198 0.02555 -0.00355 0.01979 12 R12 -0.18259 0.08042 0.00868 0.02101 13 R13 0.00472 -0.01713 -0.00822 0.02447 14 R14 0.00285 -0.01381 0.00537 0.02544 15 R15 -0.24430 0.07042 0.01643 0.02929 16 R16 -0.04063 0.01293 -0.00087 0.03042 17 R17 0.00173 -0.00228 -0.01094 0.03129 18 R18 0.00326 -0.00761 -0.00535 0.03690 19 R19 -0.36991 0.35986 -0.00054 0.03782 20 R20 -0.45768 0.49864 0.00439 0.04342 21 A1 -0.07971 -0.03126 -0.00428 0.04687 22 A2 0.02823 0.01319 0.00282 0.05180 23 A3 0.04693 0.02205 -0.07323 0.06380 24 A4 0.02059 0.03364 -0.06763 0.10334 25 A5 -0.02010 0.01669 0.00485 0.10409 26 A6 -0.00099 -0.04928 -0.03489 0.11579 27 A7 0.01038 0.02778 0.00178 0.11756 28 A8 0.00439 -0.04854 -0.00273 0.13791 29 A9 -0.01515 0.02183 0.01208 0.23956 30 A10 0.03396 0.03821 0.00998 0.25661 31 A11 0.03029 -0.03201 -0.01607 0.32433 32 A12 -0.08212 0.01940 -0.00411 0.33378 33 A13 -0.03843 0.04678 0.02154 0.33520 34 A14 -0.03091 0.03241 0.00946 0.35252 35 A15 0.05723 0.02398 0.00130 0.35965 36 A16 -0.01969 0.01418 -0.01184 0.36289 37 A17 0.07425 -0.06813 -0.00651 0.36667 38 A18 -0.05769 -0.01645 -0.00142 0.36959 39 A19 0.13382 -0.15843 0.03626 0.39139 40 A20 0.01973 -0.01625 -0.03750 0.46505 41 A21 0.01403 0.02302 0.00947 0.62936 42 A22 0.01519 0.01873 0.01787 0.65918 43 A23 0.03300 0.02801 0.000001000.00000 44 A24 0.08776 -0.12633 0.000001000.00000 45 A25 -0.08146 -0.02855 0.000001000.00000 46 A26 0.10084 -0.08061 0.000001000.00000 47 A27 -0.01541 0.01398 0.000001000.00000 48 A28 -0.02968 -0.02746 0.000001000.00000 49 A29 -0.03374 0.12112 0.000001000.00000 50 A30 -0.11268 0.17776 0.000001000.00000 51 A31 -0.17451 0.24057 0.000001000.00000 52 A32 -0.12852 0.15525 0.000001000.00000 53 A33 -0.10094 0.00531 0.000001000.00000 54 A34 0.03370 -0.11012 0.000001000.00000 55 A35 0.10432 0.02344 0.000001000.00000 56 A36 -0.08352 -0.00754 0.000001000.00000 57 A37 0.07943 0.01229 0.000001000.00000 58 A38 0.08990 -0.15583 0.000001000.00000 59 A39 0.03525 -0.01948 0.000001000.00000 60 A40 0.02886 -0.07371 0.000001000.00000 61 A41 0.07268 -0.07966 0.000001000.00000 62 A42 0.04344 0.01186 0.000001000.00000 63 A43 0.01044 -0.06142 0.000001000.00000 64 A44 -0.06267 -0.06512 0.000001000.00000 65 D1 0.00142 0.11388 0.000001000.00000 66 D2 0.02102 0.07293 0.000001000.00000 67 D3 0.07232 0.04932 0.000001000.00000 68 D4 0.09192 0.00837 0.000001000.00000 69 D5 -0.06911 -0.03523 0.000001000.00000 70 D6 -0.04745 -0.04676 0.000001000.00000 71 D7 -0.13566 0.02488 0.000001000.00000 72 D8 -0.11400 0.01335 0.000001000.00000 73 D9 0.01632 0.00342 0.000001000.00000 74 D10 0.02967 -0.03263 0.000001000.00000 75 D11 -0.00286 0.04379 0.000001000.00000 76 D12 0.01050 0.00774 0.000001000.00000 77 D13 -0.10803 -0.01384 0.000001000.00000 78 D14 0.00413 -0.16250 0.000001000.00000 79 D15 -0.12146 0.02214 0.000001000.00000 80 D16 -0.00929 -0.12653 0.000001000.00000 81 D17 0.06944 0.10957 0.000001000.00000 82 D18 0.08242 0.09785 0.000001000.00000 83 D19 0.15926 -0.02817 0.000001000.00000 84 D20 0.17224 -0.03990 0.000001000.00000 85 D21 -0.09549 0.15247 0.000001000.00000 86 D22 -0.08901 0.02661 0.000001000.00000 87 D23 0.04329 -0.02552 0.000001000.00000 88 D24 0.04977 -0.15138 0.000001000.00000 89 D25 -0.14622 0.14110 0.000001000.00000 90 D26 -0.12353 0.15946 0.000001000.00000 91 D27 0.12974 -0.07998 0.000001000.00000 92 D28 -0.01279 -0.02542 0.000001000.00000 93 D29 -0.04240 -0.01145 0.000001000.00000 94 D30 -0.10446 0.02633 0.000001000.00000 95 D31 -0.09582 0.04077 0.000001000.00000 96 D32 -0.00401 -0.00975 0.000001000.00000 97 D33 -0.11933 0.01979 0.000001000.00000 98 D34 0.06549 -0.13330 0.000001000.00000 99 D35 -0.07701 0.00816 0.000001000.00000 100 D36 -0.00734 -0.16474 0.000001000.00000 101 D37 0.00135 -0.00488 0.000001000.00000 102 D38 0.02095 -0.04583 0.000001000.00000 103 D39 -0.01737 0.02712 0.000001000.00000 104 D40 0.01008 0.02636 0.000001000.00000 105 D41 -0.01030 0.03096 0.000001000.00000 106 D42 -0.04498 0.01352 0.000001000.00000 107 D43 -0.01752 0.01276 0.000001000.00000 108 D44 -0.03790 0.01736 0.000001000.00000 109 D45 -0.04691 -0.01897 0.000001000.00000 110 D46 -0.01945 -0.01972 0.000001000.00000 111 D47 -0.03983 -0.01513 0.000001000.00000 112 D48 -0.04769 0.03278 0.000001000.00000 113 D49 -0.06112 0.06875 0.000001000.00000 114 D50 0.03694 -0.04726 0.000001000.00000 115 D51 0.01345 -0.03218 0.000001000.00000 116 D52 0.02604 -0.03868 0.000001000.00000 117 D53 0.07518 0.01037 0.000001000.00000 118 D54 0.05169 0.02545 0.000001000.00000 119 D55 0.06428 0.01895 0.000001000.00000 120 D56 -0.03942 -0.02762 0.000001000.00000 121 D57 -0.06290 -0.01254 0.000001000.00000 122 D58 -0.05032 -0.01904 0.000001000.00000 123 D59 -0.00593 0.01324 0.000001000.00000 124 D60 -0.05721 0.07214 0.000001000.00000 125 D61 -0.05073 -0.05372 0.000001000.00000 126 D62 -0.04422 0.09357 0.000001000.00000 127 D63 0.09456 -0.08442 0.000001000.00000 RFO step: Lambda0=5.092483198D-03 Lambda=-8.59060917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.01858899 RMS(Int)= 0.00072623 Iteration 2 RMS(Cart)= 0.00041556 RMS(Int)= 0.00040535 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00040535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56501 0.01261 0.00000 0.01300 0.01311 2.57812 R2 2.09119 0.00833 0.00000 -0.00460 -0.00359 2.08760 R3 2.07062 -0.00127 0.00000 0.00013 0.00013 2.07075 R4 2.71236 -0.03535 0.00000 -0.02684 -0.02668 2.68568 R5 2.08125 0.00039 0.00000 0.00020 0.00020 2.08145 R6 2.57399 0.01810 0.00000 0.00906 0.00912 2.58312 R7 2.08022 0.00017 0.00000 0.00062 0.00062 2.08084 R8 2.08007 0.00070 0.00000 -0.00115 -0.00115 2.07892 R9 2.06958 0.01312 0.00000 0.00316 0.00304 2.07262 R10 2.61578 -0.00608 0.00000 0.00596 0.00553 2.62131 R11 4.31491 0.02105 0.00000 0.04805 0.04822 4.36312 R12 2.92833 0.04342 0.00000 0.06208 0.06251 2.99084 R13 2.09528 0.00902 0.00000 0.00070 0.00070 2.09598 R14 2.08348 0.00318 0.00000 -0.00072 -0.00072 2.08276 R15 2.92051 0.04460 0.00000 0.09155 0.09189 3.01239 R16 4.30297 0.02403 0.00000 0.05112 0.05068 4.35366 R17 2.07648 0.00253 0.00000 0.00099 0.00099 2.07747 R18 2.08606 0.00780 0.00000 0.00258 0.00258 2.08864 R19 3.82616 0.04901 0.00000 -0.03314 -0.03389 3.79227 R20 3.45925 0.04713 0.00000 0.06710 0.06712 3.52637 A1 2.09180 0.00770 0.00000 0.01643 0.01466 2.10646 A2 2.15351 -0.00580 0.00000 -0.01168 -0.01163 2.14188 A3 2.03547 -0.00207 0.00000 -0.00744 -0.00651 2.02896 A4 2.14505 -0.00170 0.00000 -0.00531 -0.00545 2.13960 A5 2.10587 0.00045 0.00000 -0.00535 -0.00531 2.10056 A6 2.03187 0.00129 0.00000 0.01037 0.01041 2.04228 A7 2.14790 -0.00054 0.00000 -0.00448 -0.00466 2.14323 A8 2.03613 0.00080 0.00000 0.00854 0.00863 2.04475 A9 2.09865 -0.00023 0.00000 -0.00420 -0.00412 2.09453 A10 2.12973 -0.00625 0.00000 -0.00393 -0.00387 2.12586 A11 2.19902 0.00317 0.00000 0.00524 0.00509 2.20411 A12 1.93396 0.00222 0.00000 0.00136 0.00136 1.93532 A13 2.07359 -0.00237 0.00000 -0.00046 -0.00087 2.07272 A14 2.09414 -0.00316 0.00000 -0.00516 -0.00483 2.08931 A15 1.05286 -0.01385 0.00000 -0.02347 -0.02365 1.02921 A16 1.68778 0.00416 0.00000 -0.00328 -0.00284 1.68494 A17 2.48880 -0.00180 0.00000 0.00394 0.00352 2.49231 A18 1.04572 0.02028 0.00000 0.02794 0.02802 1.07374 A19 2.15367 0.00372 0.00000 -0.00098 -0.00096 2.15271 A20 2.05142 -0.00124 0.00000 -0.00191 -0.00208 2.04934 A21 2.12752 -0.00357 0.00000 -0.00942 -0.00978 2.11774 A22 2.15100 -0.00185 0.00000 -0.01105 -0.01163 2.13938 A23 1.05655 -0.01481 0.00000 -0.02659 -0.02642 1.03013 A24 2.01766 0.00308 0.00000 0.04502 0.04453 2.06218 A25 0.97656 0.02260 0.00000 0.04405 0.04444 1.02100 A26 2.47799 -0.00287 0.00000 0.01303 0.01309 2.49108 A27 1.65233 0.00189 0.00000 0.00985 0.00999 1.66232 A28 1.99676 0.00325 0.00000 0.01108 0.00916 2.00592 A29 1.94031 -0.00230 0.00000 -0.05022 -0.05049 1.88983 A30 1.71349 0.00382 0.00000 -0.06780 -0.06719 1.64630 A31 1.49715 0.00301 0.00000 0.00892 0.00862 1.50577 A32 1.74427 -0.00140 0.00000 0.00083 0.00078 1.74505 A33 1.75039 0.00891 0.00000 0.01613 0.01608 1.76647 A34 0.85648 0.00221 0.00000 0.05738 0.05774 0.91422 A35 2.08565 -0.00504 0.00000 -0.02438 -0.02507 2.06058 A36 1.83723 0.00683 0.00000 -0.00674 -0.00692 1.83031 A37 1.99968 -0.00267 0.00000 -0.00255 -0.00255 1.99713 A38 1.00512 0.00225 0.00000 0.00387 0.00396 1.00908 A39 1.97181 -0.00606 0.00000 -0.00839 -0.00845 1.96336 A40 1.50271 0.01630 0.00000 0.01867 0.01894 1.52166 A41 1.56250 0.00808 0.00000 0.01012 0.00997 1.57247 A42 1.98345 -0.01046 0.00000 -0.00642 -0.00642 1.97702 A43 1.47525 0.00872 0.00000 0.03366 0.03405 1.50930 A44 1.34286 0.01944 0.00000 0.04569 0.04564 1.38849 D1 -0.01386 -0.00103 0.00000 -0.05110 -0.05165 -0.06551 D2 -3.12400 -0.00245 0.00000 -0.03984 -0.04039 3.11879 D3 -3.07851 0.00189 0.00000 -0.00767 -0.00786 -3.08637 D4 0.09453 0.00047 0.00000 0.00360 0.00341 0.09793 D5 0.72959 0.00995 0.00000 0.07419 0.07382 0.80341 D6 1.34384 0.00760 0.00000 0.05335 0.05413 1.39797 D7 -2.48386 0.00703 0.00000 0.03334 0.03245 -2.45140 D8 -1.86961 0.00467 0.00000 0.01251 0.01276 -1.85684 D9 0.02169 -0.00009 0.00000 -0.00377 -0.00379 0.01791 D10 -3.08547 -0.00134 0.00000 0.00107 0.00112 -3.08435 D11 3.13308 0.00127 0.00000 -0.01484 -0.01495 3.11813 D12 0.02592 0.00001 0.00000 -0.00999 -0.01004 0.01588 D13 3.02102 -0.00233 0.00000 0.01737 0.01738 3.03840 D14 0.11571 0.00236 0.00000 0.00207 0.00207 0.11779 D15 -0.15619 -0.00102 0.00000 0.01260 0.01258 -0.14361 D16 -3.06150 0.00367 0.00000 -0.00270 -0.00273 -3.06423 D17 -1.49502 -0.00923 0.00000 0.01015 0.01025 -1.48477 D18 -0.90488 -0.01317 0.00000 0.00618 0.00625 -0.89863 D19 1.86052 -0.00396 0.00000 -0.00301 -0.00297 1.85755 D20 2.45066 -0.00791 0.00000 -0.00698 -0.00697 2.44368 D21 2.86169 -0.01855 0.00000 -0.05787 -0.05794 2.80375 D22 -0.13753 0.00064 0.00000 0.02531 0.02497 -0.11255 D23 0.10592 0.00124 0.00000 -0.03572 -0.03575 0.07018 D24 -2.89329 0.02043 0.00000 0.04747 0.04717 -2.84612 D25 -1.90438 0.00480 0.00000 -0.03945 -0.03876 -1.94314 D26 -2.77038 -0.00952 0.00000 -0.06403 -0.06318 -2.83356 D27 -0.03126 -0.00520 0.00000 -0.06980 -0.06942 -0.10068 D28 1.93063 -0.00565 0.00000 0.00056 0.00038 1.93102 D29 -2.27498 -0.00555 0.00000 -0.00863 -0.00851 -2.28349 D30 -0.44318 0.00200 0.00000 0.00410 0.00407 -0.43911 D31 -2.04620 0.00542 0.00000 -0.00231 -0.00256 -2.04876 D32 0.34674 -0.00028 0.00000 -0.00399 -0.00427 0.34247 D33 2.14878 0.00953 0.00000 -0.00161 -0.00061 2.14818 D34 1.88055 -0.00630 0.00000 0.00273 0.00227 1.88282 D35 0.22641 0.00549 0.00000 -0.03437 -0.03458 0.19183 D36 2.68798 0.01226 0.00000 0.03510 0.03531 2.72330 D37 0.83149 0.00493 0.00000 0.02220 0.02278 0.85427 D38 -2.27866 0.00351 0.00000 0.03346 0.03405 -2.24461 D39 -0.79223 -0.00108 0.00000 -0.00580 -0.00634 -0.79857 D40 1.34606 -0.00276 0.00000 -0.00184 -0.00252 1.34354 D41 -2.90142 -0.00637 0.00000 -0.01076 -0.01095 -2.91237 D42 1.31627 0.00067 0.00000 -0.01556 -0.01561 1.30066 D43 -2.82864 -0.00100 0.00000 -0.01160 -0.01178 -2.84042 D44 -0.79293 -0.00462 0.00000 -0.02053 -0.02022 -0.81315 D45 3.07918 0.00260 0.00000 0.01638 0.01611 3.09529 D46 -1.06573 0.00093 0.00000 0.02035 0.01994 -1.04579 D47 0.96998 -0.00269 0.00000 0.01142 0.01151 0.98149 D48 -0.94477 -0.00477 0.00000 0.00233 0.00241 -0.94236 D49 2.16120 -0.00346 0.00000 -0.00243 -0.00239 2.15881 D50 0.78389 0.00108 0.00000 0.00996 0.01006 0.79395 D51 2.87333 0.00481 0.00000 0.01646 0.01616 2.88949 D52 -1.35657 0.00218 0.00000 0.01288 0.01274 -1.34383 D53 -3.11132 -0.00356 0.00000 -0.00431 -0.00412 -3.11544 D54 -1.02188 0.00017 0.00000 0.00220 0.00199 -1.01990 D55 1.03141 -0.00247 0.00000 -0.00139 -0.00143 1.02998 D56 -1.36728 0.00149 0.00000 0.00018 0.00038 -1.36690 D57 0.72215 0.00522 0.00000 0.00668 0.00648 0.72864 D58 2.77544 0.00258 0.00000 0.00310 0.00306 2.77851 D59 0.01986 -0.00105 0.00000 -0.00591 -0.00570 0.01416 D60 -1.70131 -0.00314 0.00000 -0.03996 -0.03996 -1.74128 D61 1.58266 0.01605 0.00000 0.04322 0.04295 1.62561 D62 -1.70033 -0.01646 0.00000 -0.02382 -0.02368 -1.72401 D63 1.82709 0.00333 0.00000 -0.00166 -0.00148 1.82561 Item Value Threshold Converged? Maximum Force 0.049008 0.000450 NO RMS Force 0.011612 0.000300 NO Maximum Displacement 0.107934 0.001800 NO RMS Displacement 0.018633 0.001200 NO Predicted change in Energy=-2.142547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215611 2.842360 -0.015652 2 6 0 1.147377 2.834710 0.043290 3 6 0 1.906012 1.633081 0.062739 4 6 0 1.331956 0.393954 0.003459 5 6 0 0.085413 0.376775 1.392010 6 6 0 -0.676254 1.535267 1.435721 7 1 0 -0.781096 1.898353 -0.112924 8 1 0 -0.800458 3.766679 -0.081606 9 1 0 1.706555 3.780670 0.118683 10 1 0 2.997911 1.729727 0.167214 11 1 0 1.936352 -0.521764 -0.076678 12 1 0 0.270290 0.177914 -0.167212 13 1 0 -0.347035 -0.528654 0.919367 14 1 0 0.897863 0.229371 2.122028 15 1 0 -0.446450 2.344226 2.143776 16 1 0 -1.654120 1.624069 0.928277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364283 0.000000 3 C 2.443314 1.421203 0.000000 4 C 2.896553 2.448050 1.366928 0.000000 5 C 2.855037 2.998042 2.580668 1.866076 0.000000 6 C 2.006781 2.636863 2.926218 2.717881 1.387137 7 H 1.104710 2.149459 2.705878 2.596488 2.308866 8 H 1.095793 2.162920 3.449355 3.991202 3.801020 9 H 2.143174 1.101456 2.157556 3.409317 3.979443 10 H 3.405600 2.158894 1.101135 2.141614 3.437041 11 H 3.993996 3.450043 2.159564 1.100117 2.527922 12 H 2.712627 2.805738 2.201359 1.096785 1.582687 13 H 3.500752 3.783252 3.237767 2.123465 1.109145 14 H 3.554885 3.342335 2.688390 2.168839 1.102148 15 H 2.228128 2.681958 3.220329 3.398124 2.172301 16 H 2.108209 3.177615 3.663848 3.359333 2.190151 6 7 8 9 10 6 C 0.000000 7 H 1.594091 0.000000 8 H 2.701279 1.868688 0.000000 9 H 3.529052 3.128125 2.515040 0.000000 10 H 3.891839 3.793126 4.317254 2.424113 0.000000 11 H 3.653004 3.639067 5.087327 4.312994 2.501120 12 H 2.303855 2.016996 3.746073 3.889017 3.155928 13 H 2.152852 2.672900 4.433669 4.840310 4.105445 14 H 2.157365 3.255674 4.500316 4.156814 3.237679 15 H 1.099348 2.324540 2.664774 3.286306 4.018461 16 H 1.105263 1.386182 2.517813 4.074373 4.715058 11 12 13 14 15 11 H 0.000000 12 H 1.809284 0.000000 13 H 2.491186 1.435612 0.000000 14 H 2.544989 2.374261 1.889647 0.000000 15 H 4.338440 3.247659 3.124499 2.506045 0.000000 16 H 4.301863 2.644771 2.518485 3.143698 1.858637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341845 -0.705943 -0.427608 2 6 0 -1.371164 0.512890 0.184647 3 6 0 -0.256520 1.394577 0.188567 4 6 0 0.922776 1.099999 -0.436713 5 6 0 1.427622 -0.559820 0.250577 6 6 0 0.373926 -1.461168 0.288586 7 1 0 -0.454674 -1.027112 -1.002205 8 1 0 -2.215290 -1.365915 -0.475480 9 1 0 -2.266835 0.836327 0.738151 10 1 0 -0.359379 2.332183 0.756732 11 1 0 1.741183 1.831948 -0.505412 12 1 0 1.116718 0.234861 -1.082359 13 1 0 2.154401 -0.623444 -0.584856 14 1 0 1.764814 -0.074182 1.180732 15 1 0 -0.178916 -1.655552 1.218720 16 1 0 0.169212 -2.172326 -0.532361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818915 4.2406817 2.5159751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8632368550 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.224628566279 A.U. after 15 cycles Convg = 0.3301D-08 -V/T = 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.65D-01 Max=3.91D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.26D-01 LinEq1: Iter= 2 NonCon= 51 RMS=7.97D-03 Max=7.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.29D-03 Max=2.73D-02 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-04 Max=4.91D-03 LinEq1: Iter= 5 NonCon= 51 RMS=8.83D-05 Max=8.35D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.95D-05 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.52D-06 Max=2.13D-05 LinEq1: Iter= 8 NonCon= 28 RMS=4.26D-07 Max=3.59D-06 LinEq1: Iter= 9 NonCon= 3 RMS=5.17D-08 Max=2.48D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.34D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.014004223 0.014200677 -0.020182754 2 6 0.024750305 -0.012114391 -0.005159913 3 6 -0.000765814 0.031571423 -0.009983537 4 6 0.015207237 -0.003577249 -0.011287943 5 6 -0.004702443 -0.006350760 0.048825258 6 6 -0.009588051 -0.000606438 0.050546406 7 1 0.003713817 0.012610092 -0.069214245 8 1 0.000204349 -0.000506966 0.007007447 9 1 -0.000291917 0.000560538 0.000133916 10 1 0.000266880 -0.000624100 -0.000302733 11 1 0.003888245 0.001314437 0.007166871 12 1 0.005358175 0.005492739 -0.077078502 13 1 -0.018542547 -0.014589832 0.029208948 14 1 -0.006627923 -0.003652703 0.010207450 15 1 -0.002760567 -0.005014727 0.009654979 16 1 -0.024113970 -0.018712740 0.030458352 ------------------------------------------------------------------- Cartesian Forces: Max 0.077078502 RMS 0.021790574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040180962 RMS 0.009808936 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08162 -0.00535 0.00025 0.00659 0.00873 Eigenvalues --- 0.01071 0.01095 0.01600 0.01670 0.01776 Eigenvalues --- 0.01980 0.02136 0.02412 0.02548 0.02844 Eigenvalues --- 0.03012 0.03067 0.03603 0.03680 0.04389 Eigenvalues --- 0.04687 0.05117 0.06173 0.09886 0.10016 Eigenvalues --- 0.11597 0.11770 0.13872 0.24537 0.25678 Eigenvalues --- 0.32706 0.33446 0.33678 0.35307 0.35962 Eigenvalues --- 0.36310 0.36680 0.36898 0.39466 0.48351 Eigenvalues --- 0.61472 0.647601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.49214 0.39432 0.23027 0.18841 -0.16233 D26 D14 R10 A32 A38 1 0.15791 -0.15193 -0.15192 0.14941 -0.14933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03496 -0.10192 0.01751 -0.08162 2 R2 0.02482 0.03029 -0.00052 -0.00535 3 R3 0.00077 0.00219 0.00063 0.00025 4 R4 -0.05937 0.14212 -0.00443 0.00659 5 R5 0.00117 0.00177 0.00425 0.00873 6 R6 0.02442 -0.11796 0.01833 0.01071 7 R7 0.00107 0.00254 -0.00362 0.01095 8 R8 0.00211 -0.00283 0.01090 0.01600 9 R9 -0.01248 0.02650 0.00025 0.01670 10 R10 0.09945 -0.15192 -0.00581 0.01776 11 R11 -0.14711 0.02590 -0.00414 0.01980 12 R12 -0.17633 0.09148 0.00777 0.02136 13 R13 0.00491 -0.01525 -0.00913 0.02412 14 R14 0.00275 -0.01224 -0.00435 0.02548 15 R15 -0.22904 0.07690 0.01583 0.02844 16 R16 -0.03946 0.01445 0.00442 0.03012 17 R17 0.00188 -0.00387 0.00946 0.03067 18 R18 0.00371 -0.00852 -0.00515 0.03603 19 R19 -0.38458 0.39432 -0.00455 0.03680 20 R20 -0.45383 0.49214 0.00390 0.04389 21 A1 -0.07713 -0.02963 -0.00433 0.04687 22 A2 0.02606 0.01604 0.00492 0.05117 23 A3 0.04348 0.02105 -0.06583 0.06173 24 A4 0.02061 0.03261 0.00331 0.09886 25 A5 -0.02168 0.01664 -0.05767 0.10016 26 A6 0.00030 -0.04787 0.02314 0.11597 27 A7 0.00999 0.02760 0.00176 0.11770 28 A8 0.00564 -0.04714 -0.00293 0.13872 29 A9 -0.01610 0.02069 0.00773 0.24537 30 A10 0.03318 0.03273 0.00727 0.25678 31 A11 0.03155 -0.03053 -0.00765 0.32706 32 A12 -0.08107 0.01922 -0.00133 0.33446 33 A13 -0.03772 0.04357 -0.01609 0.33678 34 A14 -0.03367 0.03068 0.00582 0.35307 35 A15 0.05279 0.01900 0.00100 0.35962 36 A16 -0.02029 0.01358 -0.00896 0.36310 37 A17 0.07799 -0.06786 -0.00520 0.36680 38 A18 -0.05173 -0.01379 -0.00105 0.36898 39 A19 0.13530 -0.14802 0.02719 0.39466 40 A20 0.01748 -0.01294 -0.03231 0.48351 41 A21 0.01154 0.02383 0.00527 0.61472 42 A22 0.01456 0.02275 0.01113 0.64760 43 A23 0.02951 0.02255 0.000001000.00000 44 A24 0.09320 -0.12715 0.000001000.00000 45 A25 -0.07555 -0.02599 0.000001000.00000 46 A26 0.09978 -0.07739 0.000001000.00000 47 A27 -0.01735 0.01307 0.000001000.00000 48 A28 -0.02896 -0.02292 0.000001000.00000 49 A29 -0.04410 0.12854 0.000001000.00000 50 A30 -0.12596 0.18841 0.000001000.00000 51 A31 -0.17351 0.23027 0.000001000.00000 52 A32 -0.13057 0.14941 0.000001000.00000 53 A33 -0.10113 0.00690 0.000001000.00000 54 A34 0.04530 -0.12030 0.000001000.00000 55 A35 0.10227 0.02161 0.000001000.00000 56 A36 -0.08542 -0.00003 0.000001000.00000 57 A37 0.07887 0.01300 0.000001000.00000 58 A38 0.09286 -0.14933 0.000001000.00000 59 A39 0.03266 -0.01814 0.000001000.00000 60 A40 0.03107 -0.06872 0.000001000.00000 61 A41 0.07666 -0.07230 0.000001000.00000 62 A42 0.04525 0.00749 0.000001000.00000 63 A43 0.01409 -0.06168 0.000001000.00000 64 A44 -0.05764 -0.06416 0.000001000.00000 65 D1 -0.00581 0.12215 0.000001000.00000 66 D2 0.01615 0.08373 0.000001000.00000 67 D3 0.06904 0.04448 0.000001000.00000 68 D4 0.09101 0.00607 0.000001000.00000 69 D5 -0.06278 -0.03830 0.000001000.00000 70 D6 -0.04613 -0.05234 0.000001000.00000 71 D7 -0.13348 0.03449 0.000001000.00000 72 D8 -0.11682 0.02045 0.000001000.00000 73 D9 0.01620 0.00103 0.000001000.00000 74 D10 0.03052 -0.03307 0.000001000.00000 75 D11 -0.00560 0.03965 0.000001000.00000 76 D12 0.00871 0.00555 0.000001000.00000 77 D13 -0.10398 -0.01848 0.000001000.00000 78 D14 0.00535 -0.15193 0.000001000.00000 79 D15 -0.11819 0.01509 0.000001000.00000 80 D16 -0.00886 -0.11836 0.000001000.00000 81 D17 0.06993 0.09697 0.000001000.00000 82 D18 0.08225 0.08220 0.000001000.00000 83 D19 0.15846 -0.02653 0.000001000.00000 84 D20 0.17078 -0.04131 0.000001000.00000 85 D21 -0.10280 0.14643 0.000001000.00000 86 D22 -0.08345 0.01873 0.000001000.00000 87 D23 0.03899 -0.01644 0.000001000.00000 88 D24 0.05833 -0.14414 0.000001000.00000 89 D25 -0.15341 0.13987 0.000001000.00000 90 D26 -0.13577 0.15791 0.000001000.00000 91 D27 0.11633 -0.06761 0.000001000.00000 92 D28 -0.01450 -0.02626 0.000001000.00000 93 D29 -0.04414 -0.01031 0.000001000.00000 94 D30 -0.10092 0.02219 0.000001000.00000 95 D31 -0.09575 0.03797 0.000001000.00000 96 D32 -0.00291 -0.01082 0.000001000.00000 97 D33 -0.11612 0.01410 0.000001000.00000 98 D34 0.06546 -0.13078 0.000001000.00000 99 D35 -0.08636 0.02398 0.000001000.00000 100 D36 -0.00090 -0.16233 0.000001000.00000 101 D37 0.00312 -0.00974 0.000001000.00000 102 D38 0.02509 -0.04816 0.000001000.00000 103 D39 -0.01664 0.03088 0.000001000.00000 104 D40 0.01199 0.02970 0.000001000.00000 105 D41 -0.01197 0.03086 0.000001000.00000 106 D42 -0.04693 0.01407 0.000001000.00000 107 D43 -0.01830 0.01289 0.000001000.00000 108 D44 -0.04225 0.01404 0.000001000.00000 109 D45 -0.04132 -0.01736 0.000001000.00000 110 D46 -0.01269 -0.01854 0.000001000.00000 111 D47 -0.03664 -0.01738 0.000001000.00000 112 D48 -0.04772 0.03077 0.000001000.00000 113 D49 -0.06193 0.06434 0.000001000.00000 114 D50 0.03846 -0.04617 0.000001000.00000 115 D51 0.01701 -0.03258 0.000001000.00000 116 D52 0.02960 -0.03998 0.000001000.00000 117 D53 0.07251 0.01040 0.000001000.00000 118 D54 0.05105 0.02399 0.000001000.00000 119 D55 0.06364 0.01660 0.000001000.00000 120 D56 -0.03900 -0.02520 0.000001000.00000 121 D57 -0.06046 -0.01161 0.000001000.00000 122 D58 -0.04787 -0.01901 0.000001000.00000 123 D59 -0.00656 0.01002 0.000001000.00000 124 D60 -0.06282 0.07145 0.000001000.00000 125 D61 -0.04347 -0.05625 0.000001000.00000 126 D62 -0.04654 0.08499 0.000001000.00000 127 D63 0.09525 -0.07787 0.000001000.00000 RFO step: Lambda0=3.599375806D-03 Lambda=-7.24203682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.01850375 RMS(Int)= 0.00069060 Iteration 2 RMS(Cart)= 0.00039650 RMS(Int)= 0.00039858 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00039858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57812 0.00957 0.00000 0.01161 0.01173 2.58985 R2 2.08760 0.00609 0.00000 -0.00414 -0.00313 2.08446 R3 2.07075 -0.00096 0.00000 0.00061 0.00061 2.07136 R4 2.68568 -0.02646 0.00000 -0.01925 -0.01908 2.66660 R5 2.08145 0.00034 0.00000 0.00004 0.00004 2.08149 R6 2.58312 0.01353 0.00000 0.00592 0.00598 2.58909 R7 2.08084 0.00018 0.00000 0.00053 0.00053 2.08138 R8 2.07892 0.00052 0.00000 -0.00134 -0.00134 2.07758 R9 2.07262 0.01002 0.00000 0.00220 0.00206 2.07468 R10 2.62131 -0.00452 0.00000 0.00482 0.00437 2.62568 R11 4.36312 0.01971 0.00000 0.05116 0.05137 4.41449 R12 2.99084 0.03814 0.00000 0.06517 0.06562 3.05647 R13 2.09598 0.00669 0.00000 -0.00107 -0.00107 2.09491 R14 2.08276 0.00236 0.00000 -0.00130 -0.00130 2.08146 R15 3.01239 0.03894 0.00000 0.09207 0.09229 3.10469 R16 4.35366 0.02198 0.00000 0.05525 0.05479 4.40844 R17 2.07747 0.00195 0.00000 0.00136 0.00136 2.07882 R18 2.08864 0.00585 0.00000 0.00219 0.00219 2.09083 R19 3.79227 0.04018 0.00000 -0.03916 -0.03986 3.75241 R20 3.52637 0.03894 0.00000 0.07925 0.07928 3.60565 A1 2.10646 0.00604 0.00000 0.01452 0.01269 2.11915 A2 2.14188 -0.00466 0.00000 -0.01178 -0.01174 2.13014 A3 2.02896 -0.00165 0.00000 -0.00734 -0.00649 2.02247 A4 2.13960 -0.00160 0.00000 -0.00412 -0.00423 2.13537 A5 2.10056 0.00024 0.00000 -0.00481 -0.00478 2.09579 A6 2.04228 0.00139 0.00000 0.00858 0.00861 2.05089 A7 2.14323 -0.00059 0.00000 -0.00433 -0.00450 2.13874 A8 2.04475 0.00099 0.00000 0.00711 0.00719 2.05195 A9 2.09453 -0.00038 0.00000 -0.00294 -0.00287 2.09166 A10 2.12586 -0.00516 0.00000 -0.00174 -0.00170 2.12416 A11 2.20411 0.00253 0.00000 0.00201 0.00183 2.20594 A12 1.93532 0.00192 0.00000 0.00303 0.00302 1.93834 A13 2.07272 -0.00216 0.00000 0.00179 0.00142 2.07414 A14 2.08931 -0.00259 0.00000 -0.00437 -0.00402 2.08529 A15 1.02921 -0.01165 0.00000 -0.02115 -0.02129 1.00792 A16 1.68494 0.00392 0.00000 -0.00358 -0.00318 1.68175 A17 2.49231 -0.00140 0.00000 0.00269 0.00219 2.49450 A18 1.07374 0.01730 0.00000 0.02568 0.02571 1.09945 A19 2.15271 0.00323 0.00000 -0.00646 -0.00643 2.14629 A20 2.04934 -0.00145 0.00000 -0.00248 -0.00256 2.04678 A21 2.11774 -0.00313 0.00000 -0.00969 -0.01007 2.10766 A22 2.13938 -0.00193 0.00000 -0.01240 -0.01301 2.12637 A23 1.03013 -0.01228 0.00000 -0.02399 -0.02379 1.00634 A24 2.06218 0.00290 0.00000 0.04277 0.04225 2.10443 A25 1.02100 0.01923 0.00000 0.04191 0.04232 1.06332 A26 2.49108 -0.00203 0.00000 0.00978 0.00982 2.50090 A27 1.66232 0.00218 0.00000 0.01207 0.01222 1.67454 A28 2.00592 0.00194 0.00000 0.00731 0.00550 2.01142 A29 1.88983 -0.00253 0.00000 -0.05238 -0.05260 1.83723 A30 1.64630 0.00237 0.00000 -0.06870 -0.06805 1.57825 A31 1.50577 0.00155 0.00000 0.01442 0.01410 1.51987 A32 1.74505 -0.00168 0.00000 0.00448 0.00446 1.74951 A33 1.76647 0.00707 0.00000 0.01570 0.01564 1.78211 A34 0.91422 0.00279 0.00000 0.05981 0.06017 0.97440 A35 2.06058 -0.00463 0.00000 -0.02413 -0.02479 2.03579 A36 1.83031 0.00521 0.00000 -0.00951 -0.00965 1.82066 A37 1.99713 -0.00246 0.00000 -0.00162 -0.00162 1.99551 A38 1.00908 0.00287 0.00000 0.00041 0.00046 1.00955 A39 1.96336 -0.00484 0.00000 -0.00839 -0.00845 1.95491 A40 1.52166 0.01382 0.00000 0.01485 0.01511 1.53676 A41 1.57247 0.00685 0.00000 0.00645 0.00628 1.57875 A42 1.97702 -0.00846 0.00000 -0.00453 -0.00458 1.97245 A43 1.50930 0.00766 0.00000 0.03290 0.03331 1.54261 A44 1.38849 0.01663 0.00000 0.04339 0.04335 1.43184 D1 -0.06551 -0.00177 0.00000 -0.05271 -0.05320 -0.11871 D2 3.11879 -0.00270 0.00000 -0.04294 -0.04343 3.07536 D3 -3.08637 0.00111 0.00000 -0.00523 -0.00541 -3.09178 D4 0.09793 0.00017 0.00000 0.00454 0.00435 0.10229 D5 0.80341 0.00931 0.00000 0.07405 0.07364 0.87705 D6 1.39797 0.00705 0.00000 0.05417 0.05493 1.45290 D7 -2.45140 0.00637 0.00000 0.02910 0.02819 -2.42321 D8 -1.85684 0.00411 0.00000 0.00922 0.00948 -1.84736 D9 0.01791 -0.00012 0.00000 -0.00312 -0.00311 0.01479 D10 -3.08435 -0.00081 0.00000 0.00170 0.00174 -3.08261 D11 3.11813 0.00076 0.00000 -0.01288 -0.01294 3.10519 D12 0.01588 0.00007 0.00000 -0.00806 -0.00809 0.00779 D13 3.03840 -0.00124 0.00000 0.01944 0.01944 3.05784 D14 0.11779 0.00288 0.00000 -0.00105 -0.00105 0.11673 D15 -0.14361 -0.00050 0.00000 0.01471 0.01469 -0.12892 D16 -3.06423 0.00362 0.00000 -0.00578 -0.00580 -3.07003 D17 -1.48477 -0.00793 0.00000 0.01460 0.01467 -1.47010 D18 -0.89863 -0.01151 0.00000 0.01037 0.01043 -0.88820 D19 1.85755 -0.00339 0.00000 -0.00350 -0.00349 1.85405 D20 2.44368 -0.00698 0.00000 -0.00773 -0.00773 2.43595 D21 2.80375 -0.01626 0.00000 -0.05078 -0.05083 2.75291 D22 -0.11255 0.00071 0.00000 0.02982 0.02944 -0.08311 D23 0.07018 0.00087 0.00000 -0.03652 -0.03654 0.03364 D24 -2.84612 0.01783 0.00000 0.04407 0.04374 -2.80239 D25 -1.94314 0.00338 0.00000 -0.03358 -0.03293 -1.97607 D26 -2.83356 -0.00881 0.00000 -0.05737 -0.05657 -2.89012 D27 -0.10068 -0.00483 0.00000 -0.07046 -0.07003 -0.17071 D28 1.93102 -0.00410 0.00000 0.00311 0.00296 1.93398 D29 -2.28349 -0.00415 0.00000 -0.00744 -0.00730 -2.29079 D30 -0.43911 0.00199 0.00000 0.00553 0.00541 -0.43370 D31 -2.04876 0.00427 0.00000 0.00106 0.00080 -2.04795 D32 0.34247 -0.00073 0.00000 -0.00393 -0.00420 0.33826 D33 2.14818 0.00798 0.00000 0.00058 0.00149 2.14967 D34 1.88282 -0.00416 0.00000 0.00375 0.00329 1.88610 D35 0.19183 0.00534 0.00000 -0.03504 -0.03519 0.15663 D36 2.72330 0.01157 0.00000 0.03337 0.03358 2.75687 D37 0.85427 0.00452 0.00000 0.02429 0.02488 0.87915 D38 -2.24461 0.00358 0.00000 0.03405 0.03464 -2.20997 D39 -0.79857 -0.00132 0.00000 -0.00827 -0.00883 -0.80739 D40 1.34354 -0.00290 0.00000 -0.00440 -0.00504 1.33849 D41 -2.91237 -0.00535 0.00000 -0.01153 -0.01174 -2.92411 D42 1.30066 0.00032 0.00000 -0.01504 -0.01509 1.28557 D43 -2.84042 -0.00126 0.00000 -0.01116 -0.01131 -2.85173 D44 -0.81315 -0.00372 0.00000 -0.01829 -0.01800 -0.83115 D45 3.09529 0.00228 0.00000 0.01366 0.01339 3.10868 D46 -1.04579 0.00070 0.00000 0.01753 0.01717 -1.02862 D47 0.98149 -0.00175 0.00000 0.01040 0.01047 0.99196 D48 -0.94236 -0.00404 0.00000 0.00525 0.00532 -0.93705 D49 2.15881 -0.00330 0.00000 0.00052 0.00057 2.15938 D50 0.79395 0.00129 0.00000 0.00679 0.00688 0.80083 D51 2.88949 0.00425 0.00000 0.01390 0.01362 2.90311 D52 -1.34383 0.00210 0.00000 0.01071 0.01053 -1.33329 D53 -3.11544 -0.00314 0.00000 -0.00584 -0.00565 -3.12108 D54 -1.01990 -0.00018 0.00000 0.00127 0.00109 -1.01881 D55 1.02998 -0.00233 0.00000 -0.00192 -0.00200 1.02798 D56 -1.36690 0.00161 0.00000 -0.00106 -0.00086 -1.36777 D57 0.72864 0.00457 0.00000 0.00604 0.00587 0.73451 D58 2.77851 0.00242 0.00000 0.00285 0.00279 2.78130 D59 0.01416 -0.00085 0.00000 -0.00248 -0.00226 0.01189 D60 -1.74128 -0.00311 0.00000 -0.03655 -0.03653 -1.77781 D61 1.62561 0.01385 0.00000 0.04405 0.04374 1.66935 D62 -1.72401 -0.01400 0.00000 -0.01671 -0.01656 -1.74057 D63 1.82561 0.00313 0.00000 -0.00245 -0.00227 1.82334 Item Value Threshold Converged? Maximum Force 0.040181 0.000450 NO RMS Force 0.009809 0.000300 NO Maximum Displacement 0.106622 0.001800 NO RMS Displacement 0.018546 0.001200 NO Predicted change in Energy=-1.845049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209393 2.823755 -0.013466 2 6 0 1.159912 2.827749 0.043383 3 6 0 1.918853 1.638126 0.048338 4 6 0 1.343483 0.396600 -0.020277 5 6 0 0.073293 0.385908 1.403476 6 6 0 -0.682684 1.551258 1.435571 7 1 0 -0.775699 1.890094 -0.169345 8 1 0 -0.792167 3.750772 -0.063282 9 1 0 1.705780 3.779832 0.137270 10 1 0 3.011325 1.730890 0.153309 11 1 0 1.949448 -0.517797 -0.093643 12 1 0 0.280284 0.179744 -0.187335 13 1 0 -0.368021 -0.525513 0.952364 14 1 0 0.883105 0.244797 2.136625 15 1 0 -0.460967 2.345863 2.163299 16 1 0 -1.677849 1.614660 0.956205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370491 0.000000 3 C 2.437000 1.411105 0.000000 4 C 2.881414 2.438900 1.370090 0.000000 5 C 2.833854 2.998863 2.609701 1.908027 0.000000 6 C 1.985689 2.638708 2.949569 2.749196 1.389449 7 H 1.103051 2.161259 2.715048 2.596859 2.336050 8 H 1.096114 2.161935 3.438802 3.976596 3.771300 9 H 2.145855 1.101475 2.154115 3.406220 3.973286 10 H 3.405172 2.154742 1.101417 2.142933 3.464668 11 H 3.979070 3.440178 2.160810 1.099409 2.564763 12 H 2.694588 2.799805 2.206202 1.097874 1.617413 13 H 3.489353 3.795418 3.275422 2.173837 1.108580 14 H 3.530930 3.336155 2.715711 2.210705 1.101461 15 H 2.242761 2.711736 3.261518 3.438556 2.168914 16 H 2.135072 3.218341 3.709588 3.400828 2.185494 6 7 8 9 10 6 C 0.000000 7 H 1.642930 0.000000 8 H 2.663908 1.863771 0.000000 9 H 3.515236 3.134144 2.506153 0.000000 10 H 3.914353 3.804077 4.312004 2.429581 0.000000 11 H 3.680707 3.637320 5.073269 4.310720 2.499032 12 H 2.332848 2.010155 3.730654 3.885619 3.159221 13 H 2.155337 2.694363 4.415660 4.847786 4.141235 14 H 2.156389 3.282703 4.465197 4.143753 3.266701 15 H 1.100066 2.397501 2.653512 3.294822 4.058949 16 H 1.106420 1.468538 2.527204 4.099704 4.758835 11 12 13 14 15 11 H 0.000000 12 H 1.811478 0.000000 13 H 2.542608 1.488825 0.000000 14 H 2.587032 2.401752 1.887106 0.000000 15 H 4.370863 3.281311 3.117661 2.494338 0.000000 16 H 4.336686 2.683459 2.509185 3.135029 1.863474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184273 -0.911253 -0.435176 2 6 0 -1.432085 0.282731 0.190314 3 6 0 -0.498826 1.341141 0.193992 4 6 0 0.712630 1.257683 -0.440479 5 6 0 1.502120 -0.332996 0.257384 6 6 0 0.604178 -1.393058 0.280552 7 1 0 -0.286396 -1.058189 -1.058835 8 1 0 -1.930412 -1.713260 -0.474254 9 1 0 -2.365931 0.425931 0.756594 10 1 0 -0.755412 2.244981 0.768758 11 1 0 1.396671 2.116640 -0.495058 12 1 0 1.052781 0.440594 -1.090087 13 1 0 2.244968 -0.279300 -0.563739 14 1 0 1.747775 0.189857 1.195198 15 1 0 0.113474 -1.694358 1.217874 16 1 0 0.560015 -2.138377 -0.535974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356512 4.2367711 2.5090422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5952931231 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.206156203679 A.U. after 15 cycles Convg = 0.6003D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.63D-01 Max=3.44D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.63D-02 Max=2.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.73D-03 Max=5.56D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.84D-03 Max=2.55D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.85D-04 Max=4.96D-03 LinEq1: Iter= 5 NonCon= 51 RMS=7.21D-05 Max=5.29D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.55D-05 Max=1.27D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.27D-06 Max=1.39D-05 LinEq1: Iter= 8 NonCon= 26 RMS=2.82D-07 Max=2.32D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.01D-08 Max=3.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.70D-09 Max=2.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.011231384 0.008410886 -0.013608542 2 6 0.018661392 -0.007371271 -0.005083914 3 6 0.000090889 0.023311024 -0.008682304 4 6 0.011532119 -0.004632608 -0.007458551 5 6 -0.003217792 -0.006113509 0.043227339 6 6 -0.009269783 0.003823042 0.042688627 7 1 0.004124884 0.011002314 -0.064002913 8 1 -0.000035708 -0.000489205 0.006765276 9 1 -0.000369803 0.000524396 0.000108729 10 1 0.000257449 -0.000664750 -0.000372777 11 1 0.003428719 0.001213968 0.007085918 12 1 0.005909180 0.005549049 -0.069756772 13 1 -0.015050106 -0.011324828 0.025558518 14 1 -0.005579002 -0.003313603 0.008176401 15 1 -0.002754514 -0.004459238 0.007990977 16 1 -0.018959306 -0.015465668 0.027363988 ------------------------------------------------------------------- Cartesian Forces: Max 0.069756772 RMS 0.018990660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033799942 RMS 0.008259519 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08670 -0.00630 0.00041 0.00694 0.00900 Eigenvalues --- 0.01078 0.01116 0.01598 0.01673 0.01764 Eigenvalues --- 0.01980 0.02167 0.02373 0.02553 0.02739 Eigenvalues --- 0.02936 0.03061 0.03513 0.03632 0.04438 Eigenvalues --- 0.04684 0.05057 0.06028 0.09458 0.09756 Eigenvalues --- 0.11604 0.11772 0.13923 0.25114 0.25764 Eigenvalues --- 0.32924 0.33544 0.33832 0.35340 0.35962 Eigenvalues --- 0.36339 0.36674 0.36870 0.39732 0.49684 Eigenvalues --- 0.60304 0.641101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.47802 0.42812 0.21891 0.19816 -0.16077 D26 R10 A32 D14 A38 1 0.15699 -0.15536 0.14331 -0.14312 -0.14273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03692 -0.11030 0.01435 -0.08670 2 R2 0.02901 0.02854 -0.00024 -0.00630 3 R3 0.00083 0.00149 0.00049 0.00041 4 R4 -0.06387 0.13984 0.00408 0.00694 5 R5 0.00121 0.00201 0.00413 0.00900 6 R6 0.02514 -0.11785 0.01906 0.01078 7 R7 0.00119 0.00226 0.00225 0.01116 8 R8 0.00188 -0.00114 0.01196 0.01598 9 R9 -0.01362 0.02682 -0.00296 0.01673 10 R10 0.09592 -0.15536 -0.00341 0.01764 11 R11 -0.14122 0.02749 -0.00445 0.01980 12 R12 -0.16939 0.09685 -0.00593 0.02167 13 R13 0.00481 -0.01294 -0.01006 0.02373 14 R14 0.00254 -0.01026 -0.00366 0.02553 15 R15 -0.21282 0.08458 0.01579 0.02739 16 R16 -0.03742 0.01530 0.00554 0.02936 17 R17 0.00209 -0.00562 0.00539 0.03061 18 R18 0.00412 -0.00968 -0.00499 0.03513 19 R19 -0.40115 0.42812 -0.00619 0.03632 20 R20 -0.44726 0.47802 0.00235 0.04438 21 A1 -0.07460 -0.02690 -0.00330 0.04684 22 A2 0.02344 0.01881 0.00639 0.05057 23 A3 0.03974 0.02038 -0.05742 0.06028 24 A4 0.02030 0.03140 0.00450 0.09458 25 A5 -0.02298 0.01673 -0.04787 0.09756 26 A6 0.00163 -0.04651 -0.01632 0.11604 27 A7 0.00940 0.02739 -0.00138 0.11772 28 A8 0.00682 -0.04575 -0.00253 0.13923 29 A9 -0.01679 0.01961 0.00518 0.25114 30 A10 0.03254 0.02779 0.00513 0.25764 31 A11 0.03261 -0.02893 -0.00406 0.32924 32 A12 -0.07954 0.01845 0.00085 0.33544 33 A13 -0.03674 0.04013 -0.01142 0.33832 34 A14 -0.03582 0.02897 0.00361 0.35340 35 A15 0.04850 0.01480 0.00052 0.35962 36 A16 -0.02059 0.01251 -0.00687 0.36339 37 A17 0.08163 -0.06794 -0.00373 0.36674 38 A18 -0.04589 -0.01296 -0.00084 0.36870 39 A19 0.13572 -0.13869 0.02054 0.39732 40 A20 0.01580 -0.01053 -0.02579 0.49684 41 A21 0.00849 0.02531 0.00277 0.60304 42 A22 0.01331 0.02694 0.00628 0.64110 43 A23 0.02622 0.01799 0.000001000.00000 44 A24 0.09862 -0.12752 0.000001000.00000 45 A25 -0.06930 -0.02446 0.000001000.00000 46 A26 0.09828 -0.07353 0.000001000.00000 47 A27 -0.01879 0.01231 0.000001000.00000 48 A28 -0.02882 -0.01828 0.000001000.00000 49 A29 -0.05542 0.13542 0.000001000.00000 50 A30 -0.13944 0.19816 0.000001000.00000 51 A31 -0.17158 0.21891 0.000001000.00000 52 A32 -0.13211 0.14331 0.000001000.00000 53 A33 -0.10072 0.00731 0.000001000.00000 54 A34 0.05803 -0.13011 0.000001000.00000 55 A35 0.09940 0.02034 0.000001000.00000 56 A36 -0.08747 0.00654 0.000001000.00000 57 A37 0.07822 0.01357 0.000001000.00000 58 A38 0.09524 -0.14273 0.000001000.00000 59 A39 0.03014 -0.01555 0.000001000.00000 60 A40 0.03292 -0.06456 0.000001000.00000 61 A41 0.07982 -0.06691 0.000001000.00000 62 A42 0.04695 0.00233 0.000001000.00000 63 A43 0.01860 -0.06198 0.000001000.00000 64 A44 -0.05251 -0.06393 0.000001000.00000 65 D1 -0.01391 0.13067 0.000001000.00000 66 D2 0.01034 0.09464 0.000001000.00000 67 D3 0.06598 0.03883 0.000001000.00000 68 D4 0.09023 0.00280 0.000001000.00000 69 D5 -0.05607 -0.04362 0.000001000.00000 70 D6 -0.04370 -0.05995 0.000001000.00000 71 D7 -0.13195 0.04307 0.000001000.00000 72 D8 -0.11958 0.02673 0.000001000.00000 73 D9 0.01629 -0.00074 0.000001000.00000 74 D10 0.03167 -0.03404 0.000001000.00000 75 D11 -0.00809 0.03614 0.000001000.00000 76 D12 0.00729 0.00285 0.000001000.00000 77 D13 -0.09919 -0.02426 0.000001000.00000 78 D14 0.00628 -0.14312 0.000001000.00000 79 D15 -0.11431 0.00818 0.000001000.00000 80 D16 -0.00883 -0.11068 0.000001000.00000 81 D17 0.07144 0.08502 0.000001000.00000 82 D18 0.08261 0.06815 0.000001000.00000 83 D19 0.15789 -0.02482 0.000001000.00000 84 D20 0.16906 -0.04169 0.000001000.00000 85 D21 -0.10970 0.14142 0.000001000.00000 86 D22 -0.07711 0.01038 0.000001000.00000 87 D23 0.03426 -0.00854 0.000001000.00000 88 D24 0.06685 -0.13958 0.000001000.00000 89 D25 -0.15967 0.13788 0.000001000.00000 90 D26 -0.14683 0.15699 0.000001000.00000 91 D27 0.10146 -0.05625 0.000001000.00000 92 D28 -0.01604 -0.02745 0.000001000.00000 93 D29 -0.04581 -0.00950 0.000001000.00000 94 D30 -0.09656 0.01783 0.000001000.00000 95 D31 -0.09560 0.03522 0.000001000.00000 96 D32 -0.00204 -0.01174 0.000001000.00000 97 D33 -0.11258 0.00862 0.000001000.00000 98 D34 0.06519 -0.12828 0.000001000.00000 99 D35 -0.09611 0.03789 0.000001000.00000 100 D36 0.00572 -0.16077 0.000001000.00000 101 D37 0.00564 -0.01481 0.000001000.00000 102 D38 0.02989 -0.05084 0.000001000.00000 103 D39 -0.01649 0.03349 0.000001000.00000 104 D40 0.01338 0.03199 0.000001000.00000 105 D41 -0.01381 0.03023 0.000001000.00000 106 D42 -0.04914 0.01455 0.000001000.00000 107 D43 -0.01926 0.01304 0.000001000.00000 108 D44 -0.04645 0.01129 0.000001000.00000 109 D45 -0.03613 -0.01611 0.000001000.00000 110 D46 -0.00625 -0.01762 0.000001000.00000 111 D47 -0.03344 -0.01937 0.000001000.00000 112 D48 -0.04707 0.02686 0.000001000.00000 113 D49 -0.06218 0.05930 0.000001000.00000 114 D50 0.03981 -0.04460 0.000001000.00000 115 D51 0.02027 -0.03265 0.000001000.00000 116 D52 0.03306 -0.04034 0.000001000.00000 117 D53 0.06971 0.01048 0.000001000.00000 118 D54 0.05017 0.02242 0.000001000.00000 119 D55 0.06296 0.01474 0.000001000.00000 120 D56 -0.03887 -0.02345 0.000001000.00000 121 D57 -0.05841 -0.01150 0.000001000.00000 122 D58 -0.04562 -0.01919 0.000001000.00000 123 D59 -0.00626 0.00708 0.000001000.00000 124 D60 -0.06822 0.07133 0.000001000.00000 125 D61 -0.03563 -0.05971 0.000001000.00000 126 D62 -0.04774 0.07717 0.000001000.00000 127 D63 0.09622 -0.07279 0.000001000.00000 RFO step: Lambda0=2.314623432D-03 Lambda=-6.07485645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.01852988 RMS(Int)= 0.00065640 Iteration 2 RMS(Cart)= 0.00037607 RMS(Int)= 0.00038483 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00038483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58985 0.00722 0.00000 0.00994 0.01007 2.59992 R2 2.08446 0.00444 0.00000 -0.00303 -0.00206 2.08241 R3 2.07136 -0.00070 0.00000 0.00104 0.00104 2.07239 R4 2.66660 -0.01959 0.00000 -0.01300 -0.01282 2.65378 R5 2.08149 0.00028 0.00000 -0.00007 -0.00007 2.08142 R6 2.58909 0.01004 0.00000 0.00289 0.00295 2.59205 R7 2.08138 0.00016 0.00000 0.00049 0.00049 2.08187 R8 2.07758 0.00041 0.00000 -0.00138 -0.00138 2.07620 R9 2.07468 0.00757 0.00000 0.00155 0.00138 2.07606 R10 2.62568 -0.00327 0.00000 0.00328 0.00282 2.62850 R11 4.41449 0.01826 0.00000 0.05405 0.05429 4.46879 R12 3.05647 0.03332 0.00000 0.06829 0.06875 3.12521 R13 2.09491 0.00490 0.00000 -0.00240 -0.00240 2.09251 R14 2.08146 0.00177 0.00000 -0.00169 -0.00169 2.07977 R15 3.10469 0.03380 0.00000 0.09139 0.09152 3.19621 R16 4.40844 0.01991 0.00000 0.05808 0.05760 4.46604 R17 2.07882 0.00151 0.00000 0.00174 0.00174 2.08056 R18 2.09083 0.00431 0.00000 0.00181 0.00181 2.09264 R19 3.75241 0.03229 0.00000 -0.04374 -0.04438 3.70803 R20 3.60565 0.03204 0.00000 0.09154 0.09157 3.69722 A1 2.11915 0.00461 0.00000 0.01153 0.00963 2.12878 A2 2.13014 -0.00371 0.00000 -0.01146 -0.01142 2.11872 A3 2.02247 -0.00128 0.00000 -0.00692 -0.00614 2.01633 A4 2.13537 -0.00141 0.00000 -0.00282 -0.00291 2.13246 A5 2.09579 0.00010 0.00000 -0.00419 -0.00416 2.09163 A6 2.05089 0.00133 0.00000 0.00662 0.00665 2.05754 A7 2.13874 -0.00061 0.00000 -0.00367 -0.00383 2.13491 A8 2.05195 0.00103 0.00000 0.00536 0.00543 2.05738 A9 2.09166 -0.00041 0.00000 -0.00187 -0.00179 2.08987 A10 2.12416 -0.00418 0.00000 0.00002 0.00005 2.12421 A11 2.20594 0.00196 0.00000 -0.00092 -0.00116 2.20479 A12 1.93834 0.00167 0.00000 0.00455 0.00453 1.94288 A13 2.07414 -0.00185 0.00000 0.00401 0.00367 2.07781 A14 2.08529 -0.00208 0.00000 -0.00314 -0.00279 2.08250 A15 1.00792 -0.00976 0.00000 -0.01891 -0.01902 0.98890 A16 1.68175 0.00355 0.00000 -0.00345 -0.00311 1.67865 A17 2.49450 -0.00110 0.00000 0.00023 -0.00036 2.49414 A18 1.09945 0.01453 0.00000 0.02288 0.02288 1.12233 A19 2.14629 0.00275 0.00000 -0.01184 -0.01182 2.13447 A20 2.04678 -0.00149 0.00000 -0.00273 -0.00276 2.04402 A21 2.10766 -0.00274 0.00000 -0.00986 -0.01024 2.09742 A22 2.12637 -0.00195 0.00000 -0.01316 -0.01373 2.11264 A23 1.00634 -0.01013 0.00000 -0.02121 -0.02101 0.98533 A24 2.10443 0.00271 0.00000 0.03919 0.03866 2.14309 A25 1.06332 0.01615 0.00000 0.03858 0.03901 1.10233 A26 2.50090 -0.00137 0.00000 0.00690 0.00693 2.50782 A27 1.67454 0.00226 0.00000 0.01310 0.01324 1.68779 A28 2.01142 0.00091 0.00000 0.00379 0.00221 2.01363 A29 1.83723 -0.00283 0.00000 -0.05381 -0.05401 1.78321 A30 1.57825 0.00098 0.00000 -0.06843 -0.06779 1.51046 A31 1.51987 0.00042 0.00000 0.01982 0.01951 1.53938 A32 1.74951 -0.00186 0.00000 0.00832 0.00834 1.75785 A33 1.78211 0.00553 0.00000 0.01556 0.01553 1.79764 A34 0.97440 0.00335 0.00000 0.06128 0.06166 1.03605 A35 2.03579 -0.00428 0.00000 -0.02423 -0.02487 2.01091 A36 1.82066 0.00384 0.00000 -0.01194 -0.01204 1.80862 A37 1.99551 -0.00225 0.00000 -0.00023 -0.00023 1.99527 A38 1.00955 0.00324 0.00000 -0.00323 -0.00322 1.00632 A39 1.95491 -0.00387 0.00000 -0.00870 -0.00875 1.94616 A40 1.53676 0.01152 0.00000 0.01059 0.01084 1.54760 A41 1.57875 0.00570 0.00000 0.00266 0.00246 1.58121 A42 1.97245 -0.00673 0.00000 -0.00261 -0.00272 1.96972 A43 1.54261 0.00665 0.00000 0.03103 0.03145 1.57406 A44 1.43184 0.01403 0.00000 0.03978 0.03976 1.47161 D1 -0.11871 -0.00243 0.00000 -0.05390 -0.05431 -0.17302 D2 3.07536 -0.00295 0.00000 -0.04537 -0.04578 3.02958 D3 -3.09178 0.00046 0.00000 -0.00310 -0.00328 -3.09505 D4 0.10229 -0.00006 0.00000 0.00543 0.00526 0.10754 D5 0.87705 0.00870 0.00000 0.07424 0.07376 0.95082 D6 1.45290 0.00656 0.00000 0.05561 0.05629 1.50920 D7 -2.42321 0.00570 0.00000 0.02585 0.02492 -2.39829 D8 -1.84736 0.00357 0.00000 0.00722 0.00745 -1.83991 D9 0.01479 -0.00016 0.00000 -0.00306 -0.00302 0.01178 D10 -3.08261 -0.00039 0.00000 0.00167 0.00172 -3.08089 D11 3.10519 0.00032 0.00000 -0.01168 -0.01169 3.09350 D12 0.00779 0.00008 0.00000 -0.00695 -0.00695 0.00084 D13 3.05784 -0.00035 0.00000 0.02114 0.02111 3.07895 D14 0.11673 0.00319 0.00000 -0.00395 -0.00396 0.11277 D15 -0.12892 -0.00007 0.00000 0.01648 0.01646 -0.11245 D16 -3.07003 0.00347 0.00000 -0.00861 -0.00861 -3.07863 D17 -1.47010 -0.00672 0.00000 0.01902 0.01905 -1.45106 D18 -0.88820 -0.00992 0.00000 0.01473 0.01477 -0.87343 D19 1.85405 -0.00291 0.00000 -0.00345 -0.00346 1.85059 D20 2.43595 -0.00611 0.00000 -0.00774 -0.00774 2.42822 D21 2.75291 -0.01399 0.00000 -0.04333 -0.04337 2.70955 D22 -0.08311 0.00078 0.00000 0.03194 0.03155 -0.05156 D23 0.03364 0.00049 0.00000 -0.03782 -0.03783 -0.00419 D24 -2.80239 0.01526 0.00000 0.03745 0.03708 -2.76530 D25 -1.97607 0.00216 0.00000 -0.02883 -0.02825 -2.00432 D26 -2.89012 -0.00803 0.00000 -0.05064 -0.04989 -2.94001 D27 -0.17071 -0.00464 0.00000 -0.07182 -0.07130 -0.24201 D28 1.93398 -0.00284 0.00000 0.00454 0.00438 1.93836 D29 -2.29079 -0.00294 0.00000 -0.00590 -0.00577 -2.29656 D30 -0.43370 0.00192 0.00000 0.00678 0.00655 -0.42714 D31 -2.04795 0.00333 0.00000 0.00338 0.00313 -2.04483 D32 0.33826 -0.00104 0.00000 -0.00397 -0.00422 0.33404 D33 2.14967 0.00655 0.00000 0.00218 0.00297 2.15264 D34 1.88610 -0.00245 0.00000 0.00293 0.00245 1.88855 D35 0.15663 0.00501 0.00000 -0.03513 -0.03521 0.12142 D36 2.75687 0.01065 0.00000 0.02921 0.02940 2.78627 D37 0.87915 0.00414 0.00000 0.02597 0.02654 0.90568 D38 -2.20997 0.00362 0.00000 0.03450 0.03507 -2.17490 D39 -0.80739 -0.00146 0.00000 -0.00906 -0.00960 -0.81700 D40 1.33849 -0.00290 0.00000 -0.00553 -0.00613 1.33237 D41 -2.92411 -0.00448 0.00000 -0.01085 -0.01109 -2.93520 D42 1.28557 0.00002 0.00000 -0.01406 -0.01411 1.27147 D43 -2.85173 -0.00141 0.00000 -0.01053 -0.01063 -2.86235 D44 -0.83115 -0.00300 0.00000 -0.01586 -0.01559 -0.84674 D45 3.10868 0.00200 0.00000 0.01212 0.01185 3.12053 D46 -1.02862 0.00057 0.00000 0.01565 0.01533 -1.01329 D47 0.99196 -0.00101 0.00000 0.01032 0.01036 1.00232 D48 -0.93705 -0.00331 0.00000 0.00837 0.00841 -0.92863 D49 2.15938 -0.00304 0.00000 0.00371 0.00376 2.16315 D50 0.80083 0.00132 0.00000 0.00441 0.00450 0.80533 D51 2.90311 0.00369 0.00000 0.01184 0.01159 2.91469 D52 -1.33329 0.00190 0.00000 0.00892 0.00871 -1.32458 D53 -3.12108 -0.00279 0.00000 -0.00650 -0.00631 -3.12739 D54 -1.01881 -0.00042 0.00000 0.00092 0.00078 -1.01803 D55 1.02798 -0.00221 0.00000 -0.00200 -0.00210 1.02588 D56 -1.36777 0.00163 0.00000 -0.00189 -0.00170 -1.36947 D57 0.73451 0.00400 0.00000 0.00553 0.00538 0.73989 D58 2.78130 0.00221 0.00000 0.00261 0.00251 2.78380 D59 0.01189 -0.00067 0.00000 -0.00081 -0.00059 0.01131 D60 -1.77781 -0.00299 0.00000 -0.03354 -0.03351 -1.81132 D61 1.66935 0.01178 0.00000 0.04172 0.04140 1.71076 D62 -1.74057 -0.01168 0.00000 -0.01059 -0.01045 -1.75102 D63 1.82334 0.00280 0.00000 -0.00508 -0.00491 1.81843 Item Value Threshold Converged? Maximum Force 0.033800 0.000450 NO RMS Force 0.008260 0.000300 NO Maximum Displacement 0.104060 0.001800 NO RMS Displacement 0.018574 0.001200 NO Predicted change in Energy=-1.577331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204977 2.804443 -0.009379 2 6 0 1.169694 2.819943 0.044638 3 6 0 1.931994 1.640584 0.033471 4 6 0 1.358237 0.397207 -0.045559 5 6 0 0.058333 0.395636 1.416657 6 6 0 -0.689483 1.568297 1.435422 7 1 0 -0.770094 1.883179 -0.224411 8 1 0 -0.785866 3.734001 -0.043411 9 1 0 1.703032 3.777090 0.156847 10 1 0 3.024807 1.732536 0.138329 11 1 0 1.965640 -0.515887 -0.111995 12 1 0 0.293172 0.180981 -0.206242 13 1 0 -0.388749 -0.520301 0.983858 14 1 0 0.867043 0.260392 2.150788 15 1 0 -0.474816 2.349644 2.180798 16 1 0 -1.699263 1.608992 0.982683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375820 0.000000 3 C 2.433731 1.404319 0.000000 4 C 2.870494 2.431735 1.371652 0.000000 5 C 2.811631 2.999138 2.640777 1.956483 0.000000 6 C 1.962206 2.637695 2.973690 2.785303 1.390941 7 H 1.101963 2.170873 2.725185 2.601902 2.364779 8 H 1.096662 2.160433 3.431482 3.966280 3.740208 9 H 2.148062 1.101440 2.152279 3.403449 3.965651 10 H 3.406216 2.152365 1.101677 2.143450 3.495911 11 H 3.968212 3.433049 2.161634 1.098678 2.608730 12 H 2.677585 2.792016 2.207632 1.098606 1.653792 13 H 3.474798 3.803697 3.310364 2.225641 1.107311 14 H 3.505389 3.328478 2.742641 2.254757 1.100569 15 H 2.253116 2.736562 3.302501 3.482637 2.164788 16 H 2.155501 3.252268 3.753402 3.445868 2.179383 6 7 8 9 10 6 C 0.000000 7 H 1.691359 0.000000 8 H 2.624216 1.859718 0.000000 9 H 3.498235 3.138249 2.497313 0.000000 10 H 3.937687 3.815173 4.308146 2.434673 0.000000 11 H 3.713220 3.640384 5.063304 4.309396 2.497980 12 H 2.363328 2.007073 3.716825 3.879631 3.160361 13 H 2.157915 2.716994 4.394550 4.850471 4.176429 14 H 2.155259 3.309868 4.428609 4.128177 3.297445 15 H 1.100986 2.467754 2.638238 3.298030 4.098764 16 H 1.107377 1.547776 2.530381 4.118041 4.800525 11 12 13 14 15 11 H 0.000000 12 H 1.814293 0.000000 13 H 2.596933 1.540504 0.000000 14 H 2.632434 2.427185 1.883672 0.000000 15 H 4.407266 3.315247 3.110733 2.483236 0.000000 16 H 4.375494 2.724437 2.500267 3.125559 1.866364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670558 -1.310659 -0.442695 2 6 0 -1.412741 -0.344110 0.195919 3 6 0 -1.034610 1.008338 0.199777 4 6 0 0.090816 1.457019 -0.443287 5 6 0 1.512474 0.314133 0.264192 6 6 0 1.134583 -1.024472 0.271319 7 1 0 0.165116 -1.055780 -1.114266 8 1 0 -1.000217 -2.356125 -0.474226 9 1 0 -2.304868 -0.631294 0.774542 10 1 0 -1.649063 1.713380 0.782061 11 1 0 0.346262 2.524855 -0.482888 12 1 0 0.747774 0.864761 -1.094878 13 1 0 2.174594 0.681607 -0.543705 14 1 0 1.512457 0.879142 1.208658 15 1 0 0.842796 -1.512089 1.214326 16 1 0 1.445356 -1.709949 -0.540977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136870 4.2067522 2.4997611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3253450456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.190373229201 A.U. after 16 cycles Convg = 0.3441D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.64D-01 Max=3.83D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.87D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.97D-03 Max=3.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.57D-03 Max=1.69D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.23D-04 Max=3.23D-03 LinEq1: Iter= 5 NonCon= 51 RMS=6.70D-05 Max=4.37D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.07D-05 Max=6.28D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.47D-06 Max=1.22D-05 LinEq1: Iter= 8 NonCon= 24 RMS=2.24D-07 Max=1.03D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.90D-08 Max=2.00D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.99D-09 Max=3.05D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.008670331 0.003392011 -0.007986020 2 6 0.013956362 -0.003850755 -0.004999963 3 6 0.000486580 0.017156238 -0.007408042 4 6 0.008894657 -0.005607177 -0.004791403 5 6 -0.002732922 -0.005555082 0.038751856 6 6 -0.008674011 0.006941964 0.036076550 7 1 0.004360584 0.009760843 -0.058796608 8 1 -0.000200565 -0.000473215 0.006407357 9 1 -0.000383248 0.000453073 0.000089638 10 1 0.000230921 -0.000618739 -0.000459075 11 1 0.003026178 0.001108230 0.006888971 12 1 0.006165849 0.005350599 -0.062331161 13 1 -0.012083539 -0.008690233 0.021750625 14 1 -0.004368344 -0.003003287 0.006261411 15 1 -0.002641348 -0.003868315 0.006555627 16 1 -0.014707484 -0.012496154 0.023990235 ------------------------------------------------------------------- Cartesian Forces: Max 0.062331161 RMS 0.016602693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029169339 RMS 0.006933248 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08855 -0.00634 0.00058 0.00723 0.00929 Eigenvalues --- 0.01085 0.01138 0.01583 0.01648 0.01763 Eigenvalues --- 0.01997 0.02179 0.02343 0.02529 0.02648 Eigenvalues --- 0.02865 0.03043 0.03457 0.03596 0.04477 Eigenvalues --- 0.04674 0.05007 0.05896 0.09032 0.09505 Eigenvalues --- 0.11604 0.11769 0.13945 0.25627 0.25892 Eigenvalues --- 0.33134 0.33658 0.33983 0.35356 0.35961 Eigenvalues --- 0.36363 0.36653 0.36869 0.39991 0.50531 Eigenvalues --- 0.59398 0.638611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 A30 A31 D36 1 0.46229 0.45599 0.20748 0.20608 -0.15970 D26 R10 A29 A34 D1 1 0.15656 -0.15636 0.14215 -0.13978 0.13960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03627 -0.11683 0.01104 -0.08855 2 R2 0.03082 0.02528 0.00027 -0.00634 3 R3 0.00064 0.00041 0.00029 0.00058 4 R4 -0.07264 0.13687 0.00343 0.00723 5 R5 0.00132 0.00220 0.00421 0.00929 6 R6 0.02226 -0.11533 0.01844 0.01085 7 R7 0.00141 0.00198 0.00627 0.01138 8 R8 0.00139 0.00039 0.01271 0.01583 9 R9 -0.01808 0.02653 -0.00174 0.01648 10 R10 0.07341 -0.15636 0.00003 0.01763 11 R11 -0.14670 0.03012 0.00411 0.01997 12 R12 -0.17474 0.09706 -0.00205 0.02179 13 R13 0.00458 -0.01029 -0.01122 0.02343 14 R14 0.00209 -0.00797 -0.00061 0.02529 15 R15 -0.17532 0.09379 0.01517 0.02648 16 R16 -0.07399 0.01564 0.00459 0.02865 17 R17 0.00224 -0.00750 0.00118 0.03043 18 R18 0.00460 -0.01109 -0.00515 0.03457 19 R19 -0.43816 0.46229 -0.00700 0.03596 20 R20 -0.45447 0.45599 0.00050 0.04477 21 A1 -0.06945 -0.02280 -0.00115 0.04674 22 A2 0.01710 0.02165 0.00677 0.05007 23 A3 0.03535 0.01992 -0.04927 0.05896 24 A4 0.01121 0.02981 0.00513 0.09032 25 A5 -0.01997 0.01717 -0.03887 0.09505 26 A6 0.00774 -0.04520 -0.01175 0.11604 27 A7 -0.00094 0.02717 -0.00093 0.11769 28 A8 0.01360 -0.04444 -0.00185 0.13945 29 A9 -0.01325 0.01865 0.00385 0.25627 30 A10 0.02699 0.02322 0.00338 0.25892 31 A11 0.03473 -0.02703 -0.00222 0.33134 32 A12 -0.07249 0.01711 0.00222 0.33658 33 A13 -0.04059 0.03634 -0.00776 0.33983 34 A14 0.01439 0.02734 0.00231 0.35356 35 A15 0.02540 0.01123 0.00014 0.35961 36 A16 -0.03642 0.01101 -0.00533 0.36363 37 A17 0.09440 -0.06819 -0.00231 0.36653 38 A18 -0.04589 -0.01353 0.00059 0.36869 39 A19 0.08575 -0.13016 0.01563 0.39991 40 A20 -0.01186 -0.00899 -0.01966 0.50531 41 A21 0.00790 0.02754 -0.00159 0.59398 42 A22 -0.00150 0.03153 0.00324 0.63861 43 A23 0.00868 0.01414 0.000001000.00000 44 A24 0.11218 -0.12790 0.000001000.00000 45 A25 -0.05380 -0.02404 0.000001000.00000 46 A26 0.10378 -0.06943 0.000001000.00000 47 A27 -0.03027 0.01136 0.000001000.00000 48 A28 -0.02374 -0.01375 0.000001000.00000 49 A29 -0.08075 0.14215 0.000001000.00000 50 A30 -0.17228 0.20748 0.000001000.00000 51 A31 -0.17113 0.20608 0.000001000.00000 52 A32 -0.12984 0.13655 0.000001000.00000 53 A33 -0.09935 0.00642 0.000001000.00000 54 A34 0.08932 -0.13978 0.000001000.00000 55 A35 0.08629 0.01929 0.000001000.00000 56 A36 -0.08713 0.01250 0.000001000.00000 57 A37 0.06975 0.01384 0.000001000.00000 58 A38 0.09733 -0.13550 0.000001000.00000 59 A39 0.02559 -0.01166 0.000001000.00000 60 A40 0.02842 -0.06100 0.000001000.00000 61 A41 0.03504 -0.06309 0.000001000.00000 62 A42 0.04588 -0.00363 0.000001000.00000 63 A43 0.02949 -0.06259 0.000001000.00000 64 A44 -0.03671 -0.06465 0.000001000.00000 65 D1 -0.02956 0.13960 0.000001000.00000 66 D2 -0.00972 0.10589 0.000001000.00000 67 D3 0.06124 0.03206 0.000001000.00000 68 D4 0.08108 -0.00165 0.000001000.00000 69 D5 -0.03277 -0.05115 0.000001000.00000 70 D6 -0.02987 -0.06953 0.000001000.00000 71 D7 -0.11980 0.05109 0.000001000.00000 72 D8 -0.11690 0.03271 0.000001000.00000 73 D9 0.00907 -0.00226 0.000001000.00000 74 D10 0.02365 -0.03555 0.000001000.00000 75 D11 -0.01133 0.03284 0.000001000.00000 76 D12 0.00325 -0.00044 0.000001000.00000 77 D13 -0.08487 -0.03103 0.000001000.00000 78 D14 0.00483 -0.13519 0.000001000.00000 79 D15 -0.09898 0.00116 0.000001000.00000 80 D16 -0.00928 -0.10301 0.000001000.00000 81 D17 0.07103 0.07307 0.000001000.00000 82 D18 0.08111 0.05480 0.000001000.00000 83 D19 0.14547 -0.02305 0.000001000.00000 84 D20 0.15555 -0.04132 0.000001000.00000 85 D21 -0.11173 0.13740 0.000001000.00000 86 D22 -0.05343 0.00109 0.000001000.00000 87 D23 -0.01096 -0.00101 0.000001000.00000 88 D24 0.04734 -0.13732 0.000001000.00000 89 D25 -0.18336 0.13540 0.000001000.00000 90 D26 -0.16991 0.15656 0.000001000.00000 91 D27 -0.04490 -0.04510 0.000001000.00000 92 D28 -0.00998 -0.02886 0.000001000.00000 93 D29 -0.04112 -0.00900 0.000001000.00000 94 D30 -0.10566 0.01326 0.000001000.00000 95 D31 -0.10362 0.03246 0.000001000.00000 96 D32 -0.00662 -0.01258 0.000001000.00000 97 D33 -0.10525 0.00335 0.000001000.00000 98 D34 0.07154 -0.12545 0.000001000.00000 99 D35 -0.09210 0.05076 0.000001000.00000 100 D36 0.03177 -0.15970 0.000001000.00000 101 D37 0.02292 -0.02008 0.000001000.00000 102 D38 0.04276 -0.05379 0.000001000.00000 103 D39 -0.03011 0.03504 0.000001000.00000 104 D40 0.00646 0.03324 0.000001000.00000 105 D41 -0.01902 0.02904 0.000001000.00000 106 D42 -0.06273 0.01497 0.000001000.00000 107 D43 -0.02616 0.01317 0.000001000.00000 108 D44 -0.05164 0.00897 0.000001000.00000 109 D45 -0.03302 -0.01511 0.000001000.00000 110 D46 0.00355 -0.01691 0.000001000.00000 111 D47 -0.02193 -0.02110 0.000001000.00000 112 D48 -0.04980 0.02130 0.000001000.00000 113 D49 -0.06391 0.05349 0.000001000.00000 114 D50 0.05239 -0.04260 0.000001000.00000 115 D51 0.02594 -0.03240 0.000001000.00000 116 D52 0.01334 -0.04007 0.000001000.00000 117 D53 0.06755 0.01060 0.000001000.00000 118 D54 0.04109 0.02080 0.000001000.00000 119 D55 0.02849 0.01313 0.000001000.00000 120 D56 -0.02761 -0.02215 0.000001000.00000 121 D57 -0.05406 -0.01194 0.000001000.00000 122 D58 -0.06666 -0.01962 0.000001000.00000 123 D59 -0.00502 0.00444 0.000001000.00000 124 D60 -0.08038 0.07204 0.000001000.00000 125 D61 -0.02208 -0.06427 0.000001000.00000 126 D62 -0.03637 0.06980 0.000001000.00000 127 D63 0.06440 -0.06861 0.000001000.00000 RFO step: Lambda0=1.355002123D-03 Lambda=-5.08323766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.01781988 RMS(Int)= 0.00064048 Iteration 2 RMS(Cart)= 0.00037218 RMS(Int)= 0.00036121 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00036121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59992 0.00540 0.00000 -0.00109 -0.00099 2.59893 R2 2.08241 0.00324 0.00000 -0.00104 -0.00127 2.08114 R3 2.07239 -0.00049 0.00000 -0.00130 -0.00130 2.07109 R4 2.65378 -0.01439 0.00000 -0.00758 -0.00742 2.64636 R5 2.08142 0.00022 0.00000 0.00042 0.00042 2.08184 R6 2.59205 0.00742 0.00000 0.00882 0.00890 2.60095 R7 2.08187 0.00013 0.00000 -0.00002 -0.00002 2.08185 R8 2.07620 0.00034 0.00000 0.00143 0.00143 2.07763 R9 2.07606 0.00563 0.00000 0.00011 0.00103 2.07709 R10 2.62850 -0.00225 0.00000 0.00131 0.00093 2.62943 R11 4.46879 0.01677 0.00000 0.05945 0.05901 4.52779 R12 3.12521 0.02893 0.00000 0.09547 0.09566 3.22087 R13 2.09251 0.00357 0.00000 0.00109 0.00109 2.09361 R14 2.07977 0.00134 0.00000 0.00218 0.00218 2.08195 R15 3.19621 0.02917 0.00000 0.07180 0.07225 3.26846 R16 4.46604 0.01786 0.00000 0.06001 0.06020 4.52624 R17 2.08056 0.00118 0.00000 -0.00179 -0.00179 2.07878 R18 2.09264 0.00314 0.00000 -0.00347 -0.00347 2.08917 R19 3.70803 0.02543 0.00000 0.09671 0.09680 3.80483 R20 3.69722 0.02628 0.00000 -0.03788 -0.03858 3.65864 A1 2.12878 0.00340 0.00000 0.00213 0.00191 2.13069 A2 2.11872 -0.00293 0.00000 0.00378 0.00376 2.12248 A3 2.01633 -0.00097 0.00000 -0.00129 -0.00132 2.01500 A4 2.13246 -0.00120 0.00000 -0.00402 -0.00419 2.12827 A5 2.09163 0.00002 0.00000 0.00003 0.00012 2.09175 A6 2.05754 0.00118 0.00000 0.00380 0.00387 2.06142 A7 2.13491 -0.00058 0.00000 0.00059 0.00039 2.13530 A8 2.05738 0.00096 0.00000 0.00373 0.00381 2.06118 A9 2.08987 -0.00038 0.00000 -0.00470 -0.00462 2.08525 A10 2.12421 -0.00333 0.00000 -0.01296 -0.01294 2.11127 A11 2.20479 0.00148 0.00000 0.00373 0.00173 2.20652 A12 1.94288 0.00146 0.00000 0.00191 0.00265 1.94552 A13 2.07781 -0.00149 0.00000 -0.00880 -0.00912 2.06869 A14 2.08250 -0.00161 0.00000 -0.00768 -0.00800 2.07449 A15 0.98890 -0.00813 0.00000 -0.01945 -0.01940 0.96950 A16 1.67865 0.00310 0.00000 0.01490 0.01496 1.69361 A17 2.49414 -0.00091 0.00000 0.00603 0.00607 2.50021 A18 1.12233 0.01198 0.00000 0.02955 0.03008 1.15241 A19 2.13447 0.00224 0.00000 0.03379 0.03328 2.16775 A20 2.04402 -0.00141 0.00000 -0.00627 -0.00724 2.03678 A21 2.09742 -0.00238 0.00000 -0.00437 -0.00406 2.09336 A22 2.11264 -0.00190 0.00000 0.00382 0.00353 2.11617 A23 0.98533 -0.00830 0.00000 -0.01797 -0.01815 0.96718 A24 2.14309 0.00248 0.00000 -0.01435 -0.01437 2.12872 A25 1.10233 0.01339 0.00000 0.02003 0.02009 1.12242 A26 2.50782 -0.00089 0.00000 -0.00325 -0.00392 2.50391 A27 1.68779 0.00220 0.00000 -0.00599 -0.00565 1.68213 A28 2.01363 0.00016 0.00000 0.00102 0.00099 2.01462 A29 1.78321 -0.00312 0.00000 0.00676 0.00685 1.79006 A30 1.51046 -0.00021 0.00000 0.02109 0.02083 1.53130 A31 1.53938 -0.00039 0.00000 -0.06668 -0.06610 1.47328 A32 1.75785 -0.00193 0.00000 -0.04864 -0.04898 1.70887 A33 1.79764 0.00429 0.00000 -0.01169 -0.01170 1.78594 A34 1.03605 0.00381 0.00000 -0.00396 -0.00399 1.03206 A35 2.01091 -0.00397 0.00000 -0.00381 -0.00380 2.00712 A36 1.80862 0.00272 0.00000 0.01072 0.01091 1.81953 A37 1.99527 -0.00203 0.00000 -0.01880 -0.01966 1.97561 A38 1.00632 0.00338 0.00000 0.06112 0.06152 1.06784 A39 1.94616 -0.00310 0.00000 0.00218 0.00200 1.94816 A40 1.54760 0.00940 0.00000 0.02635 0.02623 1.57383 A41 1.58121 0.00463 0.00000 0.02586 0.02627 1.60748 A42 1.96972 -0.00528 0.00000 -0.01253 -0.01252 1.95720 A43 1.57406 0.00571 0.00000 0.00149 0.00124 1.57530 A44 1.47161 0.01165 0.00000 0.01118 0.01138 1.48298 D1 -0.17302 -0.00297 0.00000 0.00564 0.00566 -0.16737 D2 3.02958 -0.00316 0.00000 0.00931 0.00933 3.03890 D3 -3.09505 -0.00003 0.00000 -0.02011 -0.02013 -3.11518 D4 0.10754 -0.00022 0.00000 -0.01644 -0.01645 0.09109 D5 0.95082 0.00807 0.00000 -0.01691 -0.01686 0.93396 D6 1.50920 0.00612 0.00000 -0.01960 -0.01960 1.48960 D7 -2.39829 0.00502 0.00000 0.00800 0.00801 -2.39027 D8 -1.83991 0.00307 0.00000 0.00530 0.00527 -1.83464 D9 0.01178 -0.00018 0.00000 0.00141 0.00130 0.01308 D10 -3.08089 -0.00008 0.00000 0.01056 0.01057 -3.07031 D11 3.09350 -0.00003 0.00000 -0.00232 -0.00243 3.09107 D12 0.00084 0.00007 0.00000 0.00684 0.00684 0.00768 D13 3.07895 0.00034 0.00000 0.00284 0.00318 3.08213 D14 0.11277 0.00329 0.00000 0.05907 0.05938 0.17216 D15 -0.11245 0.00028 0.00000 -0.00625 -0.00598 -0.11844 D16 -3.07863 0.00323 0.00000 0.04998 0.05022 -3.02841 D17 -1.45106 -0.00559 0.00000 -0.06262 -0.06294 -1.51399 D18 -0.87343 -0.00841 0.00000 -0.08023 -0.07962 -0.95305 D19 1.85059 -0.00248 0.00000 -0.00999 -0.00987 1.84072 D20 2.42822 -0.00530 0.00000 -0.02760 -0.02656 2.40166 D21 2.70955 -0.01180 0.00000 -0.02220 -0.02191 2.68764 D22 -0.05156 0.00082 0.00000 -0.02385 -0.02353 -0.07509 D23 -0.00419 0.00013 0.00000 0.03782 0.03782 0.03363 D24 -2.76530 0.01275 0.00000 0.03616 0.03620 -2.72910 D25 -2.00432 0.00117 0.00000 -0.00005 0.00052 -2.00380 D26 -2.94001 -0.00716 0.00000 -0.01446 -0.01448 -2.95449 D27 -0.24201 -0.00453 0.00000 0.03148 0.03143 -0.21058 D28 1.93836 -0.00186 0.00000 0.00202 0.00224 1.94059 D29 -2.29656 -0.00194 0.00000 0.01209 0.01136 -2.28519 D30 -0.42714 0.00180 0.00000 0.00915 0.00940 -0.41774 D31 -2.04483 0.00256 0.00000 -0.00144 -0.00127 -2.04610 D32 0.33404 -0.00122 0.00000 -0.00560 -0.00537 0.32867 D33 2.15264 0.00528 0.00000 0.01156 0.01137 2.16400 D34 1.88855 -0.00118 0.00000 0.03161 0.03116 1.91972 D35 0.12142 0.00458 0.00000 0.07779 0.07728 0.19870 D36 2.78627 0.00958 0.00000 0.05267 0.05206 2.83833 D37 0.90568 0.00379 0.00000 -0.00602 -0.00612 0.89956 D38 -2.17490 0.00360 0.00000 -0.00235 -0.00245 -2.17736 D39 -0.81700 -0.00152 0.00000 -0.00354 -0.00360 -0.82059 D40 1.33237 -0.00278 0.00000 -0.01117 -0.01093 1.32144 D41 -2.93520 -0.00374 0.00000 -0.01080 -0.01052 -2.94572 D42 1.27147 -0.00020 0.00000 0.00566 0.00548 1.27695 D43 -2.86235 -0.00146 0.00000 -0.00198 -0.00185 -2.86421 D44 -0.84674 -0.00242 0.00000 -0.00161 -0.00144 -0.84818 D45 3.12053 0.00176 0.00000 0.00467 0.00446 3.12498 D46 -1.01329 0.00051 0.00000 -0.00296 -0.00288 -1.01617 D47 1.00232 -0.00046 0.00000 -0.00259 -0.00247 0.99985 D48 -0.92863 -0.00264 0.00000 -0.02439 -0.02481 -0.95344 D49 2.16315 -0.00270 0.00000 -0.03348 -0.03397 2.12918 D50 0.80533 0.00123 0.00000 0.00895 0.00943 0.81477 D51 2.91469 0.00313 0.00000 0.01150 0.01179 2.92648 D52 -1.32458 0.00163 0.00000 0.00469 0.00512 -1.31946 D53 -3.12739 -0.00249 0.00000 -0.01398 -0.01372 -3.14111 D54 -1.01803 -0.00059 0.00000 -0.01143 -0.01136 -1.02940 D55 1.02588 -0.00209 0.00000 -0.01824 -0.01803 1.00784 D56 -1.36947 0.00158 0.00000 0.01966 0.01969 -1.34977 D57 0.73989 0.00349 0.00000 0.02221 0.02205 0.76194 D58 2.78380 0.00199 0.00000 0.01540 0.01538 2.79918 D59 0.01131 -0.00051 0.00000 -0.00178 -0.00198 0.00932 D60 -1.81132 -0.00278 0.00000 0.00772 0.00752 -1.80379 D61 1.71076 0.00984 0.00000 0.00606 0.00590 1.71666 D62 -1.75102 -0.00954 0.00000 -0.03169 -0.03142 -1.78243 D63 1.81843 0.00240 0.00000 0.02832 0.02832 1.84675 Item Value Threshold Converged? Maximum Force 0.029169 0.000450 NO RMS Force 0.006933 0.000300 NO Maximum Displacement 0.105430 0.001800 NO RMS Displacement 0.017885 0.001200 NO Predicted change in Energy=-1.345614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198225 2.818861 -0.035091 2 6 0 1.175441 2.830339 0.030858 3 6 0 1.926855 1.648619 0.035337 4 6 0 1.343091 0.404521 -0.040879 5 6 0 0.069430 0.385555 1.417132 6 6 0 -0.689302 1.551451 1.450308 7 1 0 -0.766168 1.898366 -0.242392 8 1 0 -0.779754 3.747415 -0.062873 9 1 0 1.710986 3.786432 0.143728 10 1 0 3.018649 1.728459 0.158952 11 1 0 1.956877 -0.506223 -0.091537 12 1 0 0.287754 0.191249 -0.262034 13 1 0 -0.391795 -0.534367 1.006726 14 1 0 0.866466 0.248324 2.165255 15 1 0 -0.467090 2.330115 2.194885 16 1 0 -1.704513 1.587621 1.014116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375296 0.000000 3 C 2.427013 1.400395 0.000000 4 C 2.864389 2.432663 1.376362 0.000000 5 C 2.846325 3.020263 2.637180 1.936070 0.000000 6 C 2.013429 2.669768 2.975880 2.769423 1.391434 7 H 1.101292 2.170963 2.718801 2.592519 2.396005 8 H 1.095975 2.161620 3.426416 3.960038 3.770097 9 H 2.147849 1.101663 2.151416 3.406868 3.985251 10 H 3.402191 2.151270 1.101666 2.144817 3.476248 11 H 3.962806 3.429034 2.158783 1.099434 2.575618 12 H 2.681795 2.799745 2.213371 1.099150 1.704411 13 H 3.516673 3.837942 3.329439 2.233565 1.107889 14 H 3.547217 3.364212 2.760761 2.262431 1.101720 15 H 2.298685 2.762452 3.295308 3.461691 2.161959 16 H 2.210359 3.287138 3.761458 3.435205 2.180426 6 7 8 9 10 6 C 0.000000 7 H 1.729593 0.000000 8 H 2.668363 1.857793 0.000000 9 H 3.530393 3.138498 2.499598 0.000000 10 H 3.930373 3.809827 4.307349 2.438333 0.000000 11 H 3.689657 3.635901 5.058005 4.306124 2.486747 12 H 2.395183 2.006336 3.718274 3.887875 3.161966 13 H 2.153117 2.760189 4.430374 4.882188 4.179740 14 H 2.151674 3.344382 4.462985 4.161489 3.293622 15 H 1.100041 2.493225 2.684021 3.327478 4.081346 16 H 1.105543 1.598707 2.584530 4.154272 4.802020 11 12 13 14 15 11 H 0.000000 12 H 1.817005 0.000000 13 H 2.592920 1.611849 0.000000 14 H 2.617527 2.495976 1.880961 0.000000 15 H 4.375861 3.343798 3.102040 2.472469 0.000000 16 H 4.360325 2.747279 2.495219 3.119098 1.864599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880715 -1.198693 -0.445617 2 6 0 -1.460827 -0.133400 0.202501 3 6 0 -0.876871 1.139430 0.205196 4 6 0 0.302761 1.409771 -0.450361 5 6 0 1.549381 0.107181 0.255021 6 6 0 0.998239 -1.170251 0.277307 7 1 0 -0.018099 -1.074433 -1.118891 8 1 0 -1.354685 -2.186694 -0.464820 9 1 0 -2.380351 -0.283879 0.790288 10 1 0 -1.359549 1.930464 0.800975 11 1 0 0.712606 2.429526 -0.480048 12 1 0 0.827244 0.744838 -1.151012 13 1 0 2.270908 0.358199 -0.547355 14 1 0 1.651894 0.658713 1.203225 15 1 0 0.644808 -1.599236 1.226596 16 1 0 1.213422 -1.901726 -0.523234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320844 4.1367991 2.4885518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0576237058 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.176919971754 A.U. after 15 cycles Convg = 0.4448D-08 -V/T = 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.64D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.24D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.04D-03 Max=4.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.56D-03 Max=1.98D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.16D-04 Max=3.90D-03 LinEq1: Iter= 5 NonCon= 51 RMS=7.12D-05 Max=5.95D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.48D-05 Max=1.20D-04 LinEq1: Iter= 7 NonCon= 50 RMS=2.08D-06 Max=1.34D-05 LinEq1: Iter= 8 NonCon= 22 RMS=2.81D-07 Max=2.38D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.67D-08 Max=2.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.91D-09 Max=2.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.005923004 0.002602168 -0.005554193 2 6 0.010324071 -0.002345177 -0.003986540 3 6 0.001661329 0.012224678 -0.007297261 4 6 0.003967667 -0.004794231 -0.000674145 5 6 -0.000548431 -0.006121270 0.033696641 6 6 -0.007280202 0.005921119 0.032381680 7 1 0.003647434 0.009031387 -0.052035496 8 1 -0.000160389 -0.000288365 0.006085081 9 1 -0.000342585 0.000373512 -0.000015842 10 1 0.000196291 -0.000542544 -0.000445289 11 1 0.002397333 0.000947213 0.006548564 12 1 0.006476530 0.005810785 -0.056835726 13 1 -0.008947571 -0.006858807 0.018397326 14 1 -0.003713749 -0.002710286 0.004984217 15 1 -0.002144432 -0.002646514 0.004757828 16 1 -0.011456300 -0.010603667 0.019993156 ------------------------------------------------------------------- Cartesian Forces: Max 0.056835726 RMS 0.014534732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025084665 RMS 0.005808938 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08754 -0.00516 0.00073 0.00746 0.00961 Eigenvalues --- 0.01096 0.01146 0.01520 0.01617 0.01773 Eigenvalues --- 0.02020 0.02134 0.02350 0.02467 0.02593 Eigenvalues --- 0.02800 0.03007 0.03449 0.03557 0.04464 Eigenvalues --- 0.04677 0.04980 0.05767 0.08628 0.09212 Eigenvalues --- 0.11603 0.11769 0.13944 0.25965 0.26178 Eigenvalues --- 0.33364 0.33828 0.34074 0.35358 0.35951 Eigenvalues --- 0.36323 0.36689 0.36897 0.40289 0.51026 Eigenvalues --- 0.58862 0.637491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.48878 0.43456 0.21448 0.19405 -0.15950 D26 R10 A38 D14 A32 1 0.15557 -0.15541 -0.14478 -0.14462 0.14308 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03852 -0.11244 0.00809 -0.08754 2 R2 0.03264 0.02407 -0.00050 -0.00516 3 R3 0.00070 0.00161 0.00040 0.00073 4 R4 -0.06879 0.13366 0.00269 0.00746 5 R5 0.00132 0.00186 0.00354 0.00961 6 R6 0.02810 -0.12032 0.02009 0.01096 7 R7 0.00132 0.00211 0.00129 0.01146 8 R8 0.00187 -0.00081 0.01063 0.01520 9 R9 -0.00962 0.02251 -0.00573 0.01617 10 R10 0.09232 -0.15541 -0.00204 0.01773 11 R11 -0.12371 0.02854 0.00277 0.02020 12 R12 -0.14697 0.10619 -0.00462 0.02134 13 R13 0.00471 -0.01173 -0.00956 0.02350 14 R14 0.00264 -0.00977 0.00012 0.02467 15 R15 -0.18577 0.09022 0.01354 0.02593 16 R16 -0.02923 0.02060 0.00335 0.02800 17 R17 0.00207 -0.00520 0.00237 0.03007 18 R18 0.00392 -0.00822 -0.00501 0.03449 19 R19 -0.40697 0.43456 -0.00792 0.03557 20 R20 -0.45244 0.48878 0.00174 0.04464 21 A1 -0.07185 -0.02060 -0.00162 0.04677 22 A2 0.02204 0.01756 -0.00662 0.04980 23 A3 0.03625 0.01745 -0.04116 0.05767 24 A4 0.01907 0.02890 0.00089 0.08628 25 A5 -0.02422 0.01669 -0.03142 0.09212 26 A6 0.00368 -0.04369 -0.00850 0.11603 27 A7 0.00987 0.02517 -0.00152 0.11769 28 A8 0.00792 -0.04315 -0.00163 0.13944 29 A9 -0.01868 0.01954 0.00158 0.25965 30 A10 0.02982 0.02571 0.00338 0.26178 31 A11 0.03306 -0.02150 -0.00127 0.33364 32 A12 -0.08058 0.01644 -0.00061 0.33828 33 A13 -0.03761 0.04063 -0.00556 0.34074 34 A14 -0.04109 0.03019 0.00156 0.35358 35 A15 0.04083 0.00824 0.00042 0.35951 36 A16 -0.01894 0.00928 -0.00356 0.36323 37 A17 0.08516 -0.06501 -0.00241 0.36689 38 A18 -0.03357 -0.01494 -0.00038 0.36897 39 A19 0.14153 -0.13059 0.01198 0.40289 40 A20 0.00749 -0.00490 -0.01454 0.51026 41 A21 0.00424 0.02621 0.00148 0.58862 42 A22 0.01113 0.02813 0.00145 0.63749 43 A23 0.02195 0.01053 0.000001000.00000 44 A24 0.10370 -0.12047 0.000001000.00000 45 A25 -0.05983 -0.02431 0.000001000.00000 46 A26 0.10042 -0.06993 0.000001000.00000 47 A27 -0.02156 0.00956 0.000001000.00000 48 A28 -0.02945 -0.01244 0.000001000.00000 49 A29 -0.06853 0.13432 0.000001000.00000 50 A30 -0.15011 0.19405 0.000001000.00000 51 A31 -0.17943 0.21448 0.000001000.00000 52 A32 -0.14082 0.14308 0.000001000.00000 53 A33 -0.10372 0.01313 0.000001000.00000 54 A34 0.07394 -0.13207 0.000001000.00000 55 A35 0.09471 0.01798 0.000001000.00000 56 A36 -0.09118 0.01083 0.000001000.00000 57 A37 0.07441 0.01316 0.000001000.00000 58 A38 0.10994 -0.14478 0.000001000.00000 59 A39 0.02779 -0.01693 0.000001000.00000 60 A40 0.03727 -0.06216 0.000001000.00000 61 A41 0.08954 -0.06418 0.000001000.00000 62 A42 0.04643 -0.00013 0.000001000.00000 63 A43 0.02837 -0.06023 0.000001000.00000 64 A44 -0.04555 -0.06123 0.000001000.00000 65 D1 -0.02347 0.13246 0.000001000.00000 66 D2 0.00361 0.09872 0.000001000.00000 67 D3 0.05922 0.03845 0.000001000.00000 68 D4 0.08630 0.00471 0.000001000.00000 69 D5 -0.05077 -0.03910 0.000001000.00000 70 D6 -0.04294 -0.05838 0.000001000.00000 71 D7 -0.12928 0.04984 0.000001000.00000 72 D8 -0.12145 0.03056 0.000001000.00000 73 D9 0.01635 -0.00050 0.000001000.00000 74 D10 0.03479 -0.03217 0.000001000.00000 75 D11 -0.01129 0.03478 0.000001000.00000 76 D12 0.00715 0.00311 0.000001000.00000 77 D13 -0.09268 -0.02344 0.000001000.00000 78 D14 0.01920 -0.14462 0.000001000.00000 79 D15 -0.11049 0.00663 0.000001000.00000 80 D16 0.00139 -0.11454 0.000001000.00000 81 D17 0.06046 0.08388 0.000001000.00000 82 D18 0.07209 0.06371 0.000001000.00000 83 D19 0.15239 -0.02925 0.000001000.00000 84 D20 0.16402 -0.04941 0.000001000.00000 85 D21 -0.12230 0.13612 0.000001000.00000 86 D22 -0.07261 0.00952 0.000001000.00000 87 D23 0.03231 -0.00758 0.000001000.00000 88 D24 0.08200 -0.13418 0.000001000.00000 89 D25 -0.16353 0.13173 0.000001000.00000 90 D26 -0.16130 0.15557 0.000001000.00000 91 D27 0.09535 -0.05665 0.000001000.00000 92 D28 -0.01485 -0.02635 0.000001000.00000 93 D29 -0.04448 -0.00455 0.000001000.00000 94 D30 -0.09092 0.01439 0.000001000.00000 95 D31 -0.09447 0.03383 0.000001000.00000 96 D32 -0.00295 -0.00846 0.000001000.00000 97 D33 -0.10404 0.00344 0.000001000.00000 98 D34 0.06983 -0.12373 0.000001000.00000 99 D35 -0.08986 0.03941 0.000001000.00000 100 D36 0.02211 -0.15950 0.000001000.00000 101 D37 0.00923 -0.01412 0.000001000.00000 102 D38 0.03631 -0.04787 0.000001000.00000 103 D39 -0.01930 0.03343 0.000001000.00000 104 D40 0.01161 0.03323 0.000001000.00000 105 D41 -0.01900 0.02875 0.000001000.00000 106 D42 -0.05176 0.01446 0.000001000.00000 107 D43 -0.02085 0.01427 0.000001000.00000 108 D44 -0.05146 0.00978 0.000001000.00000 109 D45 -0.03104 -0.01483 0.000001000.00000 110 D46 -0.00013 -0.01503 0.000001000.00000 111 D47 -0.03073 -0.01951 0.000001000.00000 112 D48 -0.05182 0.02654 0.000001000.00000 113 D49 -0.06963 0.05661 0.000001000.00000 114 D50 0.04205 -0.04264 0.000001000.00000 115 D51 0.02460 -0.03079 0.000001000.00000 116 D52 0.03564 -0.03976 0.000001000.00000 117 D53 0.06201 0.01028 0.000001000.00000 118 D54 0.04457 0.02212 0.000001000.00000 119 D55 0.05561 0.01316 0.000001000.00000 120 D56 -0.03350 -0.02213 0.000001000.00000 121 D57 -0.05094 -0.01028 0.000001000.00000 122 D58 -0.03990 -0.01924 0.000001000.00000 123 D59 -0.00644 0.00597 0.000001000.00000 124 D60 -0.07744 0.06864 0.000001000.00000 125 D61 -0.02775 -0.05796 0.000001000.00000 126 D62 -0.05130 0.07345 0.000001000.00000 127 D63 0.10331 -0.07025 0.000001000.00000 RFO step: Lambda0=7.406915981D-04 Lambda=-4.25830501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.01796192 RMS(Int)= 0.00063366 Iteration 2 RMS(Cart)= 0.00036868 RMS(Int)= 0.00037165 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00037165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59893 0.00396 0.00000 0.00683 0.00693 2.60586 R2 2.08114 0.00230 0.00000 -0.00179 -0.00083 2.08031 R3 2.07109 -0.00031 0.00000 0.00131 0.00131 2.07240 R4 2.64636 -0.01054 0.00000 -0.00575 -0.00558 2.64079 R5 2.08184 0.00016 0.00000 -0.00018 -0.00018 2.08166 R6 2.60095 0.00552 0.00000 -0.00079 -0.00071 2.60024 R7 2.08185 0.00011 0.00000 0.00042 0.00042 2.08226 R8 2.07763 0.00025 0.00000 -0.00133 -0.00133 2.07630 R9 2.07709 0.00415 0.00000 0.00029 0.00009 2.07718 R10 2.62943 -0.00148 0.00000 0.00074 0.00025 2.62968 R11 4.52779 0.01501 0.00000 0.06139 0.06166 4.58945 R12 3.22087 0.02507 0.00000 0.07508 0.07549 3.29636 R13 2.09361 0.00260 0.00000 -0.00362 -0.00362 2.08999 R14 2.08195 0.00104 0.00000 -0.00199 -0.00199 2.07996 R15 3.26846 0.02508 0.00000 0.09560 0.09572 3.36417 R16 4.52624 0.01613 0.00000 0.06293 0.06249 4.58873 R17 2.07878 0.00091 0.00000 0.00171 0.00171 2.08049 R18 2.08917 0.00228 0.00000 0.00077 0.00077 2.08995 R19 3.80483 0.02060 0.00000 -0.04470 -0.04536 3.75947 R20 3.65864 0.02058 0.00000 0.09605 0.09613 3.75478 A1 2.13069 0.00272 0.00000 0.00697 0.00503 2.13572 A2 2.12248 -0.00223 0.00000 -0.00926 -0.00926 2.11322 A3 2.01500 -0.00085 0.00000 -0.00566 -0.00483 2.01018 A4 2.12827 -0.00105 0.00000 -0.00150 -0.00164 2.12664 A5 2.09175 0.00003 0.00000 -0.00293 -0.00288 2.08886 A6 2.06142 0.00102 0.00000 0.00393 0.00398 2.06539 A7 2.13530 -0.00050 0.00000 -0.00253 -0.00267 2.13263 A8 2.06118 0.00081 0.00000 0.00279 0.00285 2.06404 A9 2.08525 -0.00033 0.00000 -0.00056 -0.00049 2.08475 A10 2.11127 -0.00270 0.00000 0.00174 0.00172 2.11299 A11 2.20652 0.00078 0.00000 -0.00280 -0.00306 2.20346 A12 1.94552 0.00140 0.00000 0.00568 0.00568 1.95121 A13 2.06869 -0.00129 0.00000 0.00665 0.00630 2.07499 A14 2.07449 -0.00137 0.00000 -0.00061 -0.00025 2.07424 A15 0.96950 -0.00667 0.00000 -0.01750 -0.01757 0.95193 A16 1.69361 0.00270 0.00000 -0.00421 -0.00393 1.68969 A17 2.50021 -0.00052 0.00000 -0.00218 -0.00291 2.49730 A18 1.15241 0.00985 0.00000 0.01597 0.01594 1.16836 A19 2.16775 0.00192 0.00000 -0.01658 -0.01661 2.15114 A20 2.03678 -0.00160 0.00000 -0.00281 -0.00286 2.03392 A21 2.09336 -0.00188 0.00000 -0.00866 -0.00897 2.08439 A22 2.11617 -0.00157 0.00000 -0.01160 -0.01199 2.10418 A23 0.96718 -0.00687 0.00000 -0.01886 -0.01870 0.94848 A24 2.12872 0.00200 0.00000 0.03325 0.03270 2.16142 A25 1.12242 0.01085 0.00000 0.03061 0.03107 1.15348 A26 2.50391 -0.00084 0.00000 0.00562 0.00570 2.50961 A27 1.68213 0.00192 0.00000 0.01162 0.01171 1.69384 A28 2.01462 0.00011 0.00000 0.00010 -0.00097 2.01365 A29 1.79006 -0.00300 0.00000 -0.05579 -0.05605 1.73401 A30 1.53130 -0.00089 0.00000 -0.06933 -0.06872 1.46258 A31 1.47328 -0.00116 0.00000 0.01866 0.01839 1.49168 A32 1.70887 -0.00226 0.00000 0.00782 0.00791 1.71677 A33 1.78594 0.00311 0.00000 0.01312 0.01318 1.79912 A34 1.03206 0.00372 0.00000 0.06401 0.06445 1.09651 A35 2.00712 -0.00344 0.00000 -0.02607 -0.02678 1.98033 A36 1.81953 0.00208 0.00000 -0.01461 -0.01465 1.80487 A37 1.97561 -0.00210 0.00000 -0.00139 -0.00140 1.97421 A38 1.06784 0.00372 0.00000 -0.00203 -0.00207 1.06578 A39 1.94816 -0.00240 0.00000 -0.00793 -0.00793 1.94023 A40 1.57383 0.00756 0.00000 0.00294 0.00318 1.57702 A41 1.60748 0.00392 0.00000 -0.00211 -0.00234 1.60513 A42 1.95720 -0.00416 0.00000 -0.00016 -0.00037 1.95683 A43 1.57530 0.00453 0.00000 0.02675 0.02720 1.60250 A44 1.48298 0.00942 0.00000 0.03044 0.03039 1.51337 D1 -0.16737 -0.00294 0.00000 -0.05660 -0.05696 -0.22432 D2 3.03890 -0.00288 0.00000 -0.04737 -0.04770 2.99120 D3 -3.11518 -0.00055 0.00000 -0.00521 -0.00543 -3.12060 D4 0.09109 -0.00048 0.00000 0.00402 0.00383 0.09492 D5 0.93396 0.00677 0.00000 0.07507 0.07440 1.00836 D6 1.48960 0.00495 0.00000 0.05651 0.05704 1.54664 D7 -2.39027 0.00434 0.00000 0.02614 0.02514 -2.36513 D8 -1.83464 0.00251 0.00000 0.00758 0.00778 -1.82686 D9 0.01308 -0.00019 0.00000 -0.00355 -0.00347 0.00961 D10 -3.07031 0.00017 0.00000 0.00243 0.00249 -3.06782 D11 3.09107 -0.00030 0.00000 -0.01286 -0.01285 3.07823 D12 0.00768 0.00007 0.00000 -0.00689 -0.00689 0.00079 D13 3.08213 0.00076 0.00000 0.02530 0.02526 3.10739 D14 0.17216 0.00365 0.00000 -0.00198 -0.00199 0.17017 D15 -0.11844 0.00043 0.00000 0.01936 0.01933 -0.09910 D16 -3.02841 0.00331 0.00000 -0.00793 -0.00791 -3.03632 D17 -1.51399 -0.00527 0.00000 0.02001 0.01997 -1.49402 D18 -0.95305 -0.00769 0.00000 0.01427 0.01424 -0.93881 D19 1.84072 -0.00215 0.00000 -0.00477 -0.00481 1.83591 D20 2.40166 -0.00457 0.00000 -0.01051 -0.01054 2.39112 D21 2.68764 -0.00954 0.00000 -0.03178 -0.03183 2.65581 D22 -0.07509 0.00074 0.00000 0.03039 0.03004 -0.04506 D23 0.03363 0.00030 0.00000 -0.03811 -0.03815 -0.00452 D24 -2.72910 0.01058 0.00000 0.02406 0.02371 -2.70539 D25 -2.00380 0.00050 0.00000 -0.02923 -0.02870 -2.03251 D26 -2.95449 -0.00621 0.00000 -0.04383 -0.04312 -2.99760 D27 -0.21058 -0.00412 0.00000 -0.07818 -0.07755 -0.28813 D28 1.94059 -0.00115 0.00000 0.00590 0.00569 1.94629 D29 -2.28519 -0.00130 0.00000 -0.00136 -0.00131 -2.28650 D30 -0.41774 0.00188 0.00000 0.00860 0.00829 -0.40945 D31 -2.04610 0.00189 0.00000 0.00228 0.00197 -2.04412 D32 0.32867 -0.00109 0.00000 -0.00579 -0.00601 0.32266 D33 2.16400 0.00398 0.00000 -0.00082 -0.00016 2.16385 D34 1.91972 -0.00019 0.00000 0.00437 0.00383 1.92355 D35 0.19870 0.00456 0.00000 -0.02728 -0.02724 0.17146 D36 2.83833 0.00843 0.00000 0.02312 0.02329 2.86162 D37 0.89956 0.00306 0.00000 0.02633 0.02683 0.92639 D38 -2.17736 0.00313 0.00000 0.03556 0.03609 -2.14127 D39 -0.82059 -0.00133 0.00000 -0.00872 -0.00924 -0.82983 D40 1.32144 -0.00233 0.00000 -0.00539 -0.00587 1.31557 D41 -2.94572 -0.00300 0.00000 -0.00896 -0.00924 -2.95496 D42 1.27695 -0.00027 0.00000 -0.01404 -0.01409 1.26285 D43 -2.86421 -0.00126 0.00000 -0.01071 -0.01073 -2.87493 D44 -0.84818 -0.00194 0.00000 -0.01429 -0.01409 -0.86228 D45 3.12498 0.00156 0.00000 0.01201 0.01170 3.13669 D46 -1.01617 0.00056 0.00000 0.01535 0.01507 -1.00110 D47 0.99985 -0.00011 0.00000 0.01177 0.01170 1.01155 D48 -0.95344 -0.00238 0.00000 0.01052 0.01055 -0.94289 D49 2.12918 -0.00271 0.00000 0.00457 0.00463 2.13381 D50 0.81477 0.00123 0.00000 0.00299 0.00307 0.81784 D51 2.92648 0.00274 0.00000 0.00977 0.00955 2.93603 D52 -1.31946 0.00154 0.00000 0.00704 0.00677 -1.31269 D53 -3.14111 -0.00220 0.00000 -0.00786 -0.00764 3.13443 D54 -1.02940 -0.00070 0.00000 -0.00108 -0.00116 -1.03056 D55 1.00784 -0.00189 0.00000 -0.00381 -0.00394 1.00391 D56 -1.34977 0.00161 0.00000 -0.00113 -0.00090 -1.35067 D57 0.76194 0.00312 0.00000 0.00565 0.00558 0.76752 D58 2.79918 0.00192 0.00000 0.00292 0.00280 2.80198 D59 0.00932 -0.00042 0.00000 -0.00034 -0.00011 0.00921 D60 -1.80379 -0.00229 0.00000 -0.02969 -0.02968 -1.83347 D61 1.71666 0.00800 0.00000 0.03247 0.03219 1.74885 D62 -1.78243 -0.00767 0.00000 -0.00243 -0.00226 -1.78469 D63 1.84675 0.00217 0.00000 -0.00876 -0.00858 1.83816 Item Value Threshold Converged? Maximum Force 0.025085 0.000450 NO RMS Force 0.005809 0.000300 NO Maximum Displacement 0.105457 0.001800 NO RMS Displacement 0.018029 0.001200 NO Predicted change in Energy=-1.145305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196551 2.800178 -0.029613 2 6 0 1.180814 2.821939 0.033107 3 6 0 1.938173 1.647590 0.020398 4 6 0 1.358773 0.402556 -0.066363 5 6 0 0.053901 0.396048 1.432037 6 6 0 -0.695335 1.568541 1.450958 7 1 0 -0.760025 1.893404 -0.298197 8 1 0 -0.777612 3.730214 -0.038454 9 1 0 1.705751 3.781271 0.165665 10 1 0 3.029994 1.729547 0.144351 11 1 0 1.973433 -0.507252 -0.106993 12 1 0 0.301959 0.191110 -0.282391 13 1 0 -0.408152 -0.526922 1.034776 14 1 0 0.852973 0.264402 2.177437 15 1 0 -0.479003 2.336514 2.209580 16 1 0 -1.720389 1.587598 1.036194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378964 0.000000 3 C 2.426522 1.397445 0.000000 4 C 2.858142 2.427958 1.375988 0.000000 5 C 2.824710 3.018590 2.666377 1.986941 0.000000 6 C 1.989423 2.664816 2.998019 2.807338 1.391564 7 H 1.100854 2.176878 2.728040 2.601092 2.428633 8 H 1.096667 2.159981 3.422905 3.954521 3.737703 9 H 2.149287 1.101566 2.151213 3.404401 3.973920 10 H 3.403984 2.150619 1.101886 2.144361 3.506206 11 H 3.956502 3.425111 2.158892 1.098730 2.620910 12 H 2.668266 2.791628 2.211382 1.099196 1.744360 13 H 3.499613 3.839665 3.355996 2.280014 1.105976 14 H 3.521751 3.353600 2.782748 2.304248 1.100668 15 H 2.304072 2.779868 3.333148 3.506784 2.157306 16 H 2.219995 3.308589 3.797436 3.478678 2.173611 6 7 8 9 10 6 C 0.000000 7 H 1.780243 0.000000 8 H 2.626395 1.855168 0.000000 9 H 3.509041 3.139947 2.492261 0.000000 10 H 3.951103 3.819285 4.305107 2.442057 0.000000 11 H 3.722694 3.643007 5.052630 4.305511 2.486516 12 H 2.428252 2.006456 3.708132 3.880804 3.160865 13 H 2.155608 2.785428 4.405852 4.876932 4.207773 14 H 2.150769 3.374044 4.425024 4.140389 3.319564 15 H 1.100949 2.562082 2.661808 3.322358 4.116629 16 H 1.105952 1.672249 2.575753 4.160344 4.835460 11 12 13 14 15 11 H 0.000000 12 H 1.819972 0.000000 13 H 2.641207 1.659746 0.000000 14 H 2.658854 2.521853 1.876780 0.000000 15 H 4.412251 3.379730 3.095876 2.463502 0.000000 16 H 4.397680 2.789039 2.488607 3.110543 1.865140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463500 -1.391825 -0.452973 2 6 0 -1.346195 -0.563934 0.208078 3 6 0 -1.193220 0.825109 0.210896 4 6 0 -0.162607 1.450435 -0.452540 5 6 0 1.458515 0.550778 0.261966 6 6 0 1.304415 -0.832216 0.267527 7 1 0 0.275290 -1.009874 -1.174210 8 1 0 -0.606547 -2.479073 -0.463249 9 1 0 -2.158303 -1.001769 0.809933 10 1 0 -1.891271 1.425637 0.816076 11 1 0 -0.078043 2.545839 -0.464593 12 1 0 0.537949 0.979236 -1.156405 13 1 0 2.074413 1.016575 -0.529794 14 1 0 1.387785 1.096798 1.215030 15 1 0 1.119948 -1.352095 1.220305 16 1 0 1.754331 -1.451361 -0.530824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5115681 4.1076034 2.4796646 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8156661700 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.165464785942 A.U. after 15 cycles Convg = 0.5914D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.63D-01 Max=3.97D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.88D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.31D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.13D-03 Max=1.24D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.89D-04 Max=2.41D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-05 Max=3.65D-04 LinEq1: Iter= 6 NonCon= 51 RMS=9.81D-06 Max=6.02D-05 LinEq1: Iter= 7 NonCon= 51 RMS=9.44D-07 Max=7.81D-06 LinEq1: Iter= 8 NonCon= 22 RMS=1.50D-07 Max=1.12D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.32D-08 Max=1.77D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.72D-09 Max=2.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004038455 -0.000783972 -0.002166210 2 6 0.007676567 -0.000509135 -0.003860355 3 6 0.001503909 0.008958603 -0.006173040 4 6 0.002832712 -0.005495980 0.000493678 5 6 -0.001031957 -0.005194742 0.030818979 6 6 -0.006609696 0.007072268 0.028020542 7 1 0.003724333 0.008239016 -0.047030317 8 1 -0.000217080 -0.000321651 0.005611931 9 1 -0.000293509 0.000294046 -0.000022983 10 1 0.000167484 -0.000434407 -0.000517468 11 1 0.002066255 0.000851385 0.006189258 12 1 0.006278234 0.005280256 -0.050142501 13 1 -0.006948584 -0.005226345 0.014891613 14 1 -0.002507565 -0.002428754 0.003460734 15 1 -0.001907913 -0.001998019 0.003627191 16 1 -0.008771644 -0.008302569 0.016798948 ------------------------------------------------------------------- Cartesian Forces: Max 0.050142501 RMS 0.012774229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021600793 RMS 0.004869922 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08765 -0.00467 0.00085 0.00762 0.00981 Eigenvalues --- 0.01102 0.01167 0.01508 0.01558 0.01791 Eigenvalues --- 0.02036 0.02122 0.02324 0.02432 0.02522 Eigenvalues --- 0.02737 0.02916 0.03451 0.03522 0.04473 Eigenvalues --- 0.04647 0.04952 0.05569 0.08122 0.08948 Eigenvalues --- 0.11596 0.11761 0.13942 0.26302 0.26486 Eigenvalues --- 0.33598 0.33946 0.34192 0.35365 0.35955 Eigenvalues --- 0.36356 0.36651 0.36933 0.40569 0.51404 Eigenvalues --- 0.58428 0.637301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 A30 A31 D36 1 0.46946 0.46345 0.20276 0.20148 -0.15839 D26 R10 D1 A34 A29 1 0.15511 -0.15511 0.14182 -0.14145 0.14091 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03774 -0.11767 0.00594 -0.08765 2 R2 0.03550 0.02032 0.00044 -0.00467 3 R3 0.00058 0.00040 0.00025 0.00085 4 R4 -0.07659 0.13213 0.00212 0.00762 5 R5 0.00141 0.00200 0.00341 0.00981 6 R6 0.02458 -0.11661 0.01973 0.01102 7 R7 0.00154 0.00182 0.00525 0.01167 8 R8 0.00138 0.00058 0.01059 0.01508 9 R9 -0.01395 0.02221 0.00327 0.01558 10 R10 0.07067 -0.15511 0.00010 0.01791 11 R11 -0.12519 0.03242 0.00276 0.02036 12 R12 -0.14588 0.10361 -0.00049 0.02122 13 R13 0.00417 -0.00896 0.01049 0.02324 14 R14 0.00212 -0.00728 -0.00122 0.02432 15 R15 -0.14444 0.10171 0.01137 0.02522 16 R16 -0.05919 0.02124 0.00153 0.02737 17 R17 0.00223 -0.00689 -0.00041 0.02916 18 R18 0.00416 -0.00972 -0.00530 0.03451 19 R19 -0.44265 0.46946 -0.00769 0.03522 20 R20 -0.45557 0.46345 0.00060 0.04473 21 A1 -0.06753 -0.01646 0.00084 0.04647 22 A2 0.01542 0.02052 -0.00613 0.04952 23 A3 0.03238 0.01748 -0.03436 0.05569 24 A4 0.00990 0.02753 -0.00034 0.08122 25 A5 -0.02100 0.01740 -0.02428 0.08948 26 A6 0.00961 -0.04285 -0.00613 0.11596 27 A7 -0.00094 0.02527 -0.00107 0.11761 28 A8 0.01477 -0.04225 -0.00108 0.13942 29 A9 -0.01479 0.01872 -0.00092 0.26302 30 A10 0.02415 0.02184 0.00244 0.26486 31 A11 0.03517 -0.02075 -0.00077 0.33598 32 A12 -0.07294 0.01503 0.00081 0.33946 33 A13 -0.04095 0.03647 -0.00390 0.34192 34 A14 0.00979 0.02822 0.00101 0.35365 35 A15 0.01779 0.00514 0.00012 0.35955 36 A16 -0.03337 0.00708 -0.00274 0.36356 37 A17 0.09686 -0.06567 -0.00149 0.36651 38 A18 -0.03354 -0.01622 0.00025 0.36933 39 A19 0.09190 -0.12285 0.00929 0.40569 40 A20 -0.01730 -0.00465 -0.01055 0.51404 41 A21 0.00320 0.02851 -0.00096 0.58428 42 A22 -0.00379 0.03262 0.00068 0.63730 43 A23 0.00372 0.00717 0.000001000.00000 44 A24 0.11703 -0.12054 0.000001000.00000 45 A25 -0.04356 -0.02498 0.000001000.00000 46 A26 0.10629 -0.06656 0.000001000.00000 47 A27 -0.03147 0.00809 0.000001000.00000 48 A28 -0.02582 -0.00858 0.000001000.00000 49 A29 -0.09518 0.14091 0.000001000.00000 50 A30 -0.18276 0.20276 0.000001000.00000 51 A31 -0.17995 0.20148 0.000001000.00000 52 A32 -0.13934 0.13625 0.000001000.00000 53 A33 -0.10174 0.01062 0.000001000.00000 54 A34 0.10704 -0.14145 0.000001000.00000 55 A35 0.07901 0.01752 0.000001000.00000 56 A36 -0.09118 0.01579 0.000001000.00000 57 A37 0.06480 0.01376 0.000001000.00000 58 A38 0.11361 -0.13751 0.000001000.00000 59 A39 0.02386 -0.01220 0.000001000.00000 60 A40 0.03213 -0.05905 0.000001000.00000 61 A41 0.04556 -0.06140 0.000001000.00000 62 A42 0.04404 -0.00630 0.000001000.00000 63 A43 0.04094 -0.06092 0.000001000.00000 64 A44 -0.03020 -0.06267 0.000001000.00000 65 D1 -0.04119 0.14182 0.000001000.00000 66 D2 -0.01769 0.11009 0.000001000.00000 67 D3 0.05321 0.03136 0.000001000.00000 68 D4 0.07671 -0.00037 0.000001000.00000 69 D5 -0.02686 -0.04766 0.000001000.00000 70 D6 -0.02703 -0.06896 0.000001000.00000 71 D7 -0.11730 0.05751 0.000001000.00000 72 D8 -0.11747 0.03621 0.000001000.00000 73 D9 0.00968 -0.00215 0.000001000.00000 74 D10 0.02788 -0.03434 0.000001000.00000 75 D11 -0.01477 0.03158 0.000001000.00000 76 D12 0.00343 -0.00061 0.000001000.00000 77 D13 -0.07704 -0.03095 0.000001000.00000 78 D14 0.01982 -0.13784 0.000001000.00000 79 D15 -0.09439 -0.00055 0.000001000.00000 80 D16 0.00247 -0.10744 0.000001000.00000 81 D17 0.05914 0.07248 0.000001000.00000 82 D18 0.06838 0.05128 0.000001000.00000 83 D19 0.13988 -0.02718 0.000001000.00000 84 D20 0.14912 -0.04837 0.000001000.00000 85 D21 -0.12467 0.13317 0.000001000.00000 86 D22 -0.05025 -0.00011 0.000001000.00000 87 D23 -0.01109 -0.00041 0.000001000.00000 88 D24 0.06333 -0.13368 0.000001000.00000 89 D25 -0.18617 0.12922 0.000001000.00000 90 D26 -0.18279 0.15511 0.000001000.00000 91 D27 -0.05229 -0.04551 0.000001000.00000 92 D28 -0.00826 -0.02736 0.000001000.00000 93 D29 -0.03887 -0.00454 0.000001000.00000 94 D30 -0.10049 0.01018 0.000001000.00000 95 D31 -0.10253 0.03112 0.000001000.00000 96 D32 -0.00857 -0.00948 0.000001000.00000 97 D33 -0.09750 -0.00134 0.000001000.00000 98 D34 0.07658 -0.12022 0.000001000.00000 99 D35 -0.08306 0.05094 0.000001000.00000 100 D36 0.04872 -0.15839 0.000001000.00000 101 D37 0.02744 -0.01896 0.000001000.00000 102 D38 0.05094 -0.05069 0.000001000.00000 103 D39 -0.03340 0.03403 0.000001000.00000 104 D40 0.00410 0.03333 0.000001000.00000 105 D41 -0.02399 0.02720 0.000001000.00000 106 D42 -0.06558 0.01450 0.000001000.00000 107 D43 -0.02808 0.01380 0.000001000.00000 108 D44 -0.05617 0.00767 0.000001000.00000 109 D45 -0.02823 -0.01386 0.000001000.00000 110 D46 0.00928 -0.01456 0.000001000.00000 111 D47 -0.01881 -0.02069 0.000001000.00000 112 D48 -0.05430 0.02015 0.000001000.00000 113 D49 -0.07165 0.05055 0.000001000.00000 114 D50 0.05483 -0.04065 0.000001000.00000 115 D51 0.03030 -0.03052 0.000001000.00000 116 D52 0.01542 -0.03911 0.000001000.00000 117 D53 0.05983 0.01036 0.000001000.00000 118 D54 0.03529 0.02049 0.000001000.00000 119 D55 0.02042 0.01189 0.000001000.00000 120 D56 -0.02166 -0.02096 0.000001000.00000 121 D57 -0.04619 -0.01083 0.000001000.00000 122 D58 -0.06107 -0.01942 0.000001000.00000 123 D59 -0.00484 0.00386 0.000001000.00000 124 D60 -0.09012 0.07008 0.000001000.00000 125 D61 -0.01570 -0.06319 0.000001000.00000 126 D62 -0.03939 0.06694 0.000001000.00000 127 D63 0.07419 -0.06664 0.000001000.00000 RFO step: Lambda0=4.012704533D-04 Lambda=-3.58748642D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.01720730 RMS(Int)= 0.00064352 Iteration 2 RMS(Cart)= 0.00038806 RMS(Int)= 0.00036285 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00036285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60586 0.00297 0.00000 -0.00334 -0.00322 2.60265 R2 2.08031 0.00164 0.00000 -0.00120 -0.00145 2.07886 R3 2.07240 -0.00020 0.00000 -0.00097 -0.00097 2.07143 R4 2.64079 -0.00770 0.00000 -0.00244 -0.00228 2.63851 R5 2.08166 0.00011 0.00000 0.00039 0.00039 2.08204 R6 2.60024 0.00407 0.00000 0.00581 0.00586 2.60610 R7 2.08226 0.00008 0.00000 -0.00013 -0.00013 2.08213 R8 2.07630 0.00022 0.00000 0.00128 0.00128 2.07758 R9 2.07718 0.00305 0.00000 0.00004 0.00092 2.07810 R10 2.62968 -0.00084 0.00000 -0.00078 -0.00119 2.62848 R11 4.58945 0.01359 0.00000 0.06388 0.06349 4.65294 R12 3.29636 0.02160 0.00000 0.09970 0.09988 3.39624 R13 2.08999 0.00192 0.00000 0.00047 0.00047 2.09046 R14 2.07996 0.00081 0.00000 0.00197 0.00197 2.08193 R15 3.36417 0.02151 0.00000 0.07599 0.07637 3.44055 R16 4.58873 0.01430 0.00000 0.06509 0.06528 4.65401 R17 2.08049 0.00073 0.00000 -0.00181 -0.00181 2.07868 R18 2.08995 0.00169 0.00000 -0.00383 -0.00383 2.08611 R19 3.75947 0.01587 0.00000 0.09648 0.09663 3.85610 R20 3.75478 0.01672 0.00000 -0.03739 -0.03811 3.71667 A1 2.13572 0.00187 0.00000 0.00153 0.00129 2.13702 A2 2.11322 -0.00174 0.00000 0.00426 0.00419 2.11741 A3 2.01018 -0.00059 0.00000 -0.00037 -0.00038 2.00980 A4 2.12664 -0.00085 0.00000 -0.00214 -0.00231 2.12433 A5 2.08886 0.00002 0.00000 0.00050 0.00059 2.08945 A6 2.06539 0.00081 0.00000 0.00135 0.00142 2.06681 A7 2.13263 -0.00044 0.00000 0.00040 0.00014 2.13277 A8 2.06404 0.00066 0.00000 0.00178 0.00189 2.06592 A9 2.08475 -0.00025 0.00000 -0.00275 -0.00265 2.08211 A10 2.11299 -0.00210 0.00000 -0.00998 -0.01000 2.10299 A11 2.20346 0.00049 0.00000 -0.00146 -0.00349 2.19996 A12 1.95121 0.00122 0.00000 0.00279 0.00358 1.95479 A13 2.07499 -0.00095 0.00000 -0.00613 -0.00628 2.06871 A14 2.07424 -0.00097 0.00000 -0.00609 -0.00631 2.06793 A15 0.95193 -0.00551 0.00000 -0.01784 -0.01784 0.93409 A16 1.68969 0.00223 0.00000 0.01169 0.01169 1.70137 A17 2.49730 -0.00051 0.00000 0.00553 0.00562 2.50292 A18 1.16836 0.00786 0.00000 0.02293 0.02347 1.19182 A19 2.15114 0.00144 0.00000 0.02701 0.02649 2.17764 A20 2.03392 -0.00135 0.00000 -0.00732 -0.00787 2.02605 A21 2.08439 -0.00157 0.00000 -0.00152 -0.00118 2.08321 A22 2.10418 -0.00141 0.00000 0.00530 0.00498 2.10915 A23 0.94848 -0.00559 0.00000 -0.01667 -0.01684 0.93163 A24 2.16142 0.00169 0.00000 -0.01839 -0.01846 2.14296 A25 1.15348 0.00880 0.00000 0.01222 0.01225 1.16574 A26 2.50961 -0.00056 0.00000 -0.00652 -0.00735 2.50226 A27 1.69384 0.00171 0.00000 -0.00628 -0.00601 1.68783 A28 2.01365 -0.00026 0.00000 0.00093 0.00085 2.01450 A29 1.73401 -0.00311 0.00000 0.00520 0.00535 1.73936 A30 1.46258 -0.00153 0.00000 0.01814 0.01795 1.48053 A31 1.49168 -0.00153 0.00000 -0.06634 -0.06586 1.42581 A32 1.71677 -0.00218 0.00000 -0.05010 -0.05053 1.66625 A33 1.79912 0.00236 0.00000 -0.01432 -0.01425 1.78487 A34 1.09651 0.00391 0.00000 -0.00215 -0.00222 1.09429 A35 1.98033 -0.00320 0.00000 -0.00414 -0.00413 1.97620 A36 1.80487 0.00137 0.00000 0.00964 0.00998 1.81485 A37 1.97421 -0.00190 0.00000 -0.02206 -0.02298 1.95124 A38 1.06578 0.00358 0.00000 0.06321 0.06372 1.12950 A39 1.94023 -0.00191 0.00000 0.00272 0.00243 1.94266 A40 1.57702 0.00593 0.00000 0.01751 0.01739 1.59441 A41 1.60513 0.00303 0.00000 0.02122 0.02166 1.62679 A42 1.95683 -0.00324 0.00000 -0.01035 -0.01031 1.94653 A43 1.60250 0.00379 0.00000 -0.00354 -0.00381 1.59869 A44 1.51337 0.00759 0.00000 0.00354 0.00371 1.51708 D1 -0.22432 -0.00318 0.00000 0.00387 0.00389 -0.22043 D2 2.99120 -0.00293 0.00000 0.00851 0.00850 2.99970 D3 -3.12060 -0.00079 0.00000 -0.02327 -0.02325 3.13933 D4 0.09492 -0.00054 0.00000 -0.01864 -0.01864 0.07628 D5 1.00836 0.00614 0.00000 -0.01628 -0.01615 0.99221 D6 1.54664 0.00459 0.00000 -0.02077 -0.02068 1.52596 D7 -2.36513 0.00371 0.00000 0.00997 0.01002 -2.35511 D8 -1.82686 0.00216 0.00000 0.00549 0.00550 -1.82136 D9 0.00961 -0.00018 0.00000 0.00112 0.00096 0.01057 D10 -3.06782 0.00033 0.00000 0.01156 0.01153 -3.05629 D11 3.07823 -0.00046 0.00000 -0.00349 -0.00362 3.07460 D12 0.00079 0.00005 0.00000 0.00696 0.00695 0.00775 D13 3.10739 0.00111 0.00000 0.00577 0.00615 3.11354 D14 0.17017 0.00350 0.00000 0.06185 0.06209 0.23226 D15 -0.09910 0.00063 0.00000 -0.00463 -0.00436 -0.10346 D16 -3.03632 0.00302 0.00000 0.05145 0.05158 -2.98474 D17 -1.49402 -0.00438 0.00000 -0.06339 -0.06350 -1.55752 D18 -0.93881 -0.00646 0.00000 -0.08035 -0.07953 -1.01834 D19 1.83591 -0.00185 0.00000 -0.01046 -0.01030 1.82562 D20 2.39112 -0.00393 0.00000 -0.02742 -0.02632 2.36480 D21 2.65581 -0.00769 0.00000 -0.00848 -0.00822 2.64759 D22 -0.04506 0.00075 0.00000 -0.02084 -0.02059 -0.06565 D23 -0.00452 0.00003 0.00000 0.03744 0.03750 0.03298 D24 -2.70539 0.00847 0.00000 0.02507 0.02513 -2.68025 D25 -2.03251 -0.00004 0.00000 0.00162 0.00223 -2.03028 D26 -2.99760 -0.00529 0.00000 -0.00763 -0.00766 -3.00527 D27 -0.28813 -0.00405 0.00000 0.02389 0.02373 -0.26439 D28 1.94629 -0.00063 0.00000 0.00547 0.00573 1.95202 D29 -2.28650 -0.00066 0.00000 0.01461 0.01402 -2.27248 D30 -0.40945 0.00170 0.00000 0.01191 0.01212 -0.39732 D31 -2.04412 0.00140 0.00000 -0.00020 0.00005 -2.04407 D32 0.32266 -0.00113 0.00000 -0.00585 -0.00556 0.31711 D33 2.16385 0.00312 0.00000 0.00735 0.00726 2.17111 D34 1.92355 0.00041 0.00000 0.03501 0.03464 1.95818 D35 0.17146 0.00421 0.00000 0.08519 0.08453 0.25599 D36 2.86162 0.00731 0.00000 0.04702 0.04646 2.90809 D37 0.92639 0.00278 0.00000 -0.00717 -0.00727 0.91912 D38 -2.14127 0.00303 0.00000 -0.00254 -0.00267 -2.14393 D39 -0.82983 -0.00130 0.00000 -0.00319 -0.00324 -0.83307 D40 1.31557 -0.00212 0.00000 -0.00979 -0.00946 1.30611 D41 -2.95496 -0.00251 0.00000 -0.00865 -0.00840 -2.96336 D42 1.26285 -0.00038 0.00000 0.00515 0.00493 1.26778 D43 -2.87493 -0.00120 0.00000 -0.00144 -0.00130 -2.87623 D44 -0.86228 -0.00159 0.00000 -0.00031 -0.00024 -0.86252 D45 3.13669 0.00137 0.00000 0.00576 0.00551 -3.14099 D46 -1.00110 0.00055 0.00000 -0.00084 -0.00071 -1.00182 D47 1.01155 0.00016 0.00000 0.00029 0.00035 1.01190 D48 -0.94289 -0.00186 0.00000 -0.02365 -0.02401 -0.96689 D49 2.13381 -0.00235 0.00000 -0.03405 -0.03451 2.09930 D50 0.81784 0.00106 0.00000 0.00775 0.00820 0.82603 D51 2.93603 0.00226 0.00000 0.00967 0.00997 2.94600 D52 -1.31269 0.00123 0.00000 0.00358 0.00394 -1.30875 D53 3.13443 -0.00194 0.00000 -0.01339 -0.01309 3.12135 D54 -1.03056 -0.00074 0.00000 -0.01147 -0.01132 -1.04187 D55 1.00391 -0.00177 0.00000 -0.01756 -0.01735 0.98656 D56 -1.35067 0.00151 0.00000 0.01986 0.01987 -1.33081 D57 0.76752 0.00271 0.00000 0.02178 0.02164 0.78916 D58 2.80198 0.00168 0.00000 0.01569 0.01561 2.81759 D59 0.00921 -0.00029 0.00000 -0.00057 -0.00078 0.00844 D60 -1.83347 -0.00199 0.00000 0.01209 0.01191 -1.82156 D61 1.74885 0.00645 0.00000 -0.00028 -0.00046 1.74839 D62 -1.78469 -0.00599 0.00000 -0.02114 -0.02091 -1.80560 D63 1.83816 0.00172 0.00000 0.02478 0.02482 1.86298 Item Value Threshold Converged? Maximum Force 0.021601 0.000450 NO RMS Force 0.004870 0.000300 NO Maximum Displacement 0.105909 0.001800 NO RMS Displacement 0.017292 0.001200 NO Predicted change in Energy=-9.717116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192108 2.815062 -0.054839 2 6 0 1.183046 2.831115 0.019609 3 6 0 1.931749 1.652590 0.022887 4 6 0 1.343485 0.408029 -0.060152 5 6 0 0.064610 0.386205 1.433907 6 6 0 -0.693914 1.551643 1.466953 7 1 0 -0.758375 1.909109 -0.317105 8 1 0 -0.773605 3.744263 -0.054828 9 1 0 1.711631 3.788520 0.153295 10 1 0 3.021742 1.725218 0.166536 11 1 0 1.961641 -0.500879 -0.081714 12 1 0 0.299546 0.202949 -0.338435 13 1 0 -0.405588 -0.539544 1.052291 14 1 0 0.854962 0.252097 2.189632 15 1 0 -0.468701 2.320508 2.220679 16 1 0 -1.721418 1.569853 1.063777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377262 0.000000 3 C 2.422427 1.396241 0.000000 4 C 2.855150 2.429702 1.379088 0.000000 5 C 2.860352 3.037882 2.660999 1.966776 0.000000 6 C 2.040560 2.693479 2.998269 2.791218 1.390934 7 H 1.100087 2.175451 2.723630 2.595589 2.462231 8 H 1.096154 2.160524 3.420537 3.951273 3.767690 9 H 2.148293 1.101770 2.151198 3.407171 3.991039 10 H 3.400824 2.150674 1.101815 2.145442 3.484798 11 H 3.954089 3.423253 2.156215 1.099406 2.585102 12 H 2.673066 2.795716 2.212713 1.099686 1.797213 13 H 3.539024 3.866722 3.365750 2.279184 1.106223 14 H 3.564097 3.386440 2.795645 2.307487 1.101708 15 H 2.345009 2.798875 3.322433 3.484794 2.155217 16 H 2.267296 3.334213 3.799463 3.465065 2.174376 6 7 8 9 10 6 C 0.000000 7 H 1.820659 0.000000 8 H 2.670159 1.853864 0.000000 9 H 3.537790 3.139170 2.494327 0.000000 10 H 3.940471 3.815365 4.304672 2.444132 0.000000 11 H 3.696374 3.641694 5.050101 4.303101 2.478094 12 H 2.462796 2.007644 3.711198 3.884855 3.159534 13 H 2.151312 2.827650 4.439837 4.901321 4.202416 14 H 2.147114 3.410612 4.459266 4.169752 3.310278 15 H 1.099990 2.587181 2.701477 3.344096 4.093540 16 H 1.103924 1.717376 2.622534 4.187753 4.829777 11 12 13 14 15 11 H 0.000000 12 H 1.823140 0.000000 13 H 2.625116 1.727029 0.000000 14 H 2.636422 2.588827 1.873293 0.000000 15 H 4.378105 3.409300 3.090148 2.455885 0.000000 16 H 4.377785 2.814057 2.486181 3.105118 1.863117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731035 -1.291908 -0.455280 2 6 0 -1.436286 -0.316729 0.214419 3 6 0 -1.023669 1.017149 0.216113 4 6 0 0.102322 1.438913 -0.459271 5 6 0 1.538314 0.298928 0.252469 6 6 0 1.157918 -1.038808 0.273883 7 1 0 0.061906 -1.054324 -1.179841 8 1 0 -1.059760 -2.337600 -0.450541 9 1 0 -2.308289 -0.596641 0.826919 10 1 0 -1.581818 1.737012 0.836002 11 1 0 0.386934 2.500839 -0.460738 12 1 0 0.660136 0.861865 -1.211047 13 1 0 2.234570 0.637625 -0.537619 14 1 0 1.584993 0.847244 1.206897 15 1 0 0.884185 -1.506402 1.231173 16 1 0 1.491758 -1.734889 -0.515210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186222 4.0529278 2.4697048 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5832207168 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.155755948022 A.U. after 15 cycles Convg = 0.5823D-08 -V/T = 1.0030 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.63D-01 Max=3.54D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.80D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.66D-03 Max=3.46D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.28D-03 Max=1.51D-02 LinEq1: Iter= 4 NonCon= 51 RMS=3.35D-04 Max=3.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=6.44D-05 Max=6.27D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.42D-05 Max=1.33D-04 LinEq1: Iter= 7 NonCon= 51 RMS=1.98D-06 Max=1.14D-05 LinEq1: Iter= 8 NonCon= 19 RMS=2.60D-07 Max=2.17D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.17D-08 Max=1.89D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.28D-09 Max=2.44D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002257169 -0.000781952 -0.000885121 2 6 0.005695311 -0.000057918 -0.003095737 3 6 0.002113930 0.006266148 -0.005859178 4 6 -0.000349599 -0.004747298 0.002530289 5 6 -0.000035889 -0.005258488 0.027338104 6 6 -0.005438354 0.005549741 0.025571308 7 1 0.002984033 0.007464438 -0.041330157 8 1 -0.000134113 -0.000204031 0.005208166 9 1 -0.000232208 0.000226894 -0.000101101 10 1 0.000140462 -0.000341876 -0.000491003 11 1 0.001547867 0.000713816 0.005698435 12 1 0.006539494 0.005289053 -0.044914585 13 1 -0.004976512 -0.004155985 0.012055412 14 1 -0.001846366 -0.002117998 0.002488377 15 1 -0.001488503 -0.000973941 0.002305473 16 1 -0.006776722 -0.006870603 0.013481318 ------------------------------------------------------------------- Cartesian Forces: Max 0.044914585 RMS 0.011230224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018641064 RMS 0.004089585 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08596 -0.00332 0.00095 0.00773 0.01001 Eigenvalues --- 0.01111 0.01180 0.01444 0.01521 0.01803 Eigenvalues --- 0.02038 0.02103 0.02320 0.02401 0.02464 Eigenvalues --- 0.02682 0.02839 0.03462 0.03488 0.04445 Eigenvalues --- 0.04626 0.04928 0.05391 0.07650 0.08684 Eigenvalues --- 0.11593 0.11756 0.13925 0.26504 0.26891 Eigenvalues --- 0.33794 0.34091 0.34280 0.35363 0.35947 Eigenvalues --- 0.36320 0.36677 0.36986 0.40885 0.51647 Eigenvalues --- 0.58199 0.637481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.49623 0.44043 0.20887 0.18960 -0.15776 D26 R10 D14 A38 A32 1 0.15374 -0.15343 -0.14723 -0.14612 0.14226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03713 -0.11277 0.00424 -0.08596 2 R2 0.03478 0.01953 -0.00072 -0.00332 3 R3 0.00036 0.00149 0.00025 0.00095 4 R4 -0.07768 0.13021 -0.00156 0.00773 5 R5 0.00151 0.00168 0.00242 0.01001 6 R6 0.02651 -0.12053 0.02077 0.01111 7 R7 0.00153 0.00191 -0.00028 0.01180 8 R8 0.00164 -0.00071 0.00603 0.01444 9 R9 -0.00854 0.01777 0.00712 0.01521 10 R10 0.07057 -0.15343 -0.00110 0.01803 11 R11 -0.11215 0.03182 0.00022 0.02038 12 R12 -0.12783 0.11545 0.00319 0.02103 13 R13 0.00431 -0.01043 0.00865 0.02320 14 R14 0.00254 -0.00884 -0.00304 0.02401 15 R15 -0.13128 0.09628 0.00968 0.02464 16 R16 -0.04977 0.02684 -0.00013 0.02682 17 R17 0.00187 -0.00459 0.00068 0.02839 18 R18 0.00341 -0.00697 -0.00805 0.03462 19 R19 -0.42778 0.44043 -0.00481 0.03488 20 R20 -0.47199 0.49623 0.00163 0.04445 21 A1 -0.06624 -0.01550 0.00017 0.04626 22 A2 0.01674 0.01714 -0.00695 0.04928 23 A3 0.03289 0.01520 -0.02747 0.05391 24 A4 0.00942 0.02691 0.00205 0.07650 25 A5 -0.02110 0.01696 -0.01849 0.08684 26 A6 0.01002 -0.04164 -0.00444 0.11593 27 A7 -0.00016 0.02356 -0.00102 0.11756 28 A8 0.01477 -0.04130 -0.00096 0.13925 29 A9 -0.01592 0.01965 -0.00084 0.26504 30 A10 0.02155 0.02432 0.00168 0.26891 31 A11 0.03398 -0.01497 -0.00028 0.33794 32 A12 -0.07530 0.01480 -0.00062 0.34091 33 A13 -0.04213 0.04048 -0.00277 0.34280 34 A14 0.00650 0.03086 0.00069 0.35363 35 A15 0.01465 0.00225 0.00021 0.35947 36 A16 -0.03106 0.00505 -0.00181 0.36320 37 A17 0.09810 -0.06328 -0.00136 0.36677 38 A18 -0.02704 -0.01817 -0.00015 0.36986 39 A19 0.09715 -0.12256 0.00726 0.40885 40 A20 -0.02209 -0.00156 -0.00755 0.51647 41 A21 0.00279 0.02683 0.00071 0.58199 42 A22 -0.00373 0.02889 0.00031 0.63748 43 A23 0.00210 0.00399 0.000001000.00000 44 A24 0.11629 -0.11380 0.000001000.00000 45 A25 -0.04130 -0.02574 0.000001000.00000 46 A26 0.10924 -0.06725 0.000001000.00000 47 A27 -0.03224 0.00540 0.000001000.00000 48 A28 -0.02549 -0.00840 0.000001000.00000 49 A29 -0.09641 0.13324 0.000001000.00000 50 A30 -0.18025 0.18960 0.000001000.00000 51 A31 -0.19258 0.20887 0.000001000.00000 52 A32 -0.14973 0.14226 0.000001000.00000 53 A33 -0.10666 0.01616 0.000001000.00000 54 A34 0.10939 -0.13381 0.000001000.00000 55 A35 0.07797 0.01667 0.000001000.00000 56 A36 -0.09241 0.01276 0.000001000.00000 57 A37 0.05955 0.01324 0.000001000.00000 58 A38 0.12963 -0.14612 0.000001000.00000 59 A39 0.02414 -0.01793 0.000001000.00000 60 A40 0.03392 -0.06055 0.000001000.00000 61 A41 0.05262 -0.06222 0.000001000.00000 62 A42 0.04200 -0.00182 0.000001000.00000 63 A43 0.04475 -0.05918 0.000001000.00000 64 A44 -0.02942 -0.05963 0.000001000.00000 65 D1 -0.04230 0.13557 0.000001000.00000 66 D2 -0.01766 0.10357 0.000001000.00000 67 D3 0.04798 0.03802 0.000001000.00000 68 D4 0.07262 0.00603 0.000001000.00000 69 D5 -0.02936 -0.03660 0.000001000.00000 70 D6 -0.03087 -0.05871 0.000001000.00000 71 D7 -0.11543 0.05590 0.000001000.00000 72 D8 -0.11695 0.03379 0.000001000.00000 73 D9 0.00930 -0.00015 0.000001000.00000 74 D10 0.03044 -0.03088 0.000001000.00000 75 D11 -0.01638 0.03395 0.000001000.00000 76 D12 0.00476 0.00321 0.000001000.00000 77 D13 -0.07487 -0.02330 0.000001000.00000 78 D14 0.03531 -0.14723 0.000001000.00000 79 D15 -0.09493 0.00520 0.000001000.00000 80 D16 0.01526 -0.11873 0.000001000.00000 81 D17 0.04387 0.08313 0.000001000.00000 82 D18 0.05453 0.06007 0.000001000.00000 83 D19 0.13516 -0.03355 0.000001000.00000 84 D20 0.14582 -0.05661 0.000001000.00000 85 D21 -0.12933 0.13294 0.000001000.00000 86 D22 -0.05278 0.00880 0.000001000.00000 87 D23 -0.00650 -0.00708 0.000001000.00000 88 D24 0.07005 -0.13121 0.000001000.00000 89 D25 -0.18362 0.12469 0.000001000.00000 90 D26 -0.18573 0.15374 0.000001000.00000 91 D27 -0.04377 -0.05581 0.000001000.00000 92 D28 -0.00521 -0.02503 0.000001000.00000 93 D29 -0.03589 -0.00029 0.000001000.00000 94 D30 -0.09879 0.01127 0.000001000.00000 95 D31 -0.10115 0.03181 0.000001000.00000 96 D32 -0.01072 -0.00586 0.000001000.00000 97 D33 -0.09443 -0.00065 0.000001000.00000 98 D34 0.08392 -0.11859 0.000001000.00000 99 D35 -0.06217 0.03945 0.000001000.00000 100 D36 0.05896 -0.15776 0.000001000.00000 101 D37 0.02700 -0.01263 0.000001000.00000 102 D38 0.05164 -0.04462 0.000001000.00000 103 D39 -0.03579 0.03236 0.000001000.00000 104 D40 0.00103 0.03292 0.000001000.00000 105 D41 -0.02673 0.02693 0.000001000.00000 106 D42 -0.06571 0.01405 0.000001000.00000 107 D43 -0.02889 0.01461 0.000001000.00000 108 D44 -0.05665 0.00862 0.000001000.00000 109 D45 -0.02769 -0.01361 0.000001000.00000 110 D46 0.00913 -0.01304 0.000001000.00000 111 D47 -0.01863 -0.01904 0.000001000.00000 112 D48 -0.06127 0.02454 0.000001000.00000 113 D49 -0.08132 0.05304 0.000001000.00000 114 D50 0.05636 -0.03995 0.000001000.00000 115 D51 0.03219 -0.02852 0.000001000.00000 116 D52 0.01539 -0.03793 0.000001000.00000 117 D53 0.05504 0.00983 0.000001000.00000 118 D54 0.03088 0.02126 0.000001000.00000 119 D55 0.01407 0.01185 0.000001000.00000 120 D56 -0.01644 -0.02041 0.000001000.00000 121 D57 -0.04060 -0.00898 0.000001000.00000 122 D58 -0.05741 -0.01839 0.000001000.00000 123 D59 -0.00592 0.00491 0.000001000.00000 124 D60 -0.09339 0.06670 0.000001000.00000 125 D61 -0.01684 -0.05744 0.000001000.00000 126 D62 -0.04186 0.07115 0.000001000.00000 127 D63 0.08097 -0.06887 0.000001000.00000 RFO step: Lambda0=2.087718232D-04 Lambda=-3.03800096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.01747147 RMS(Int)= 0.00062535 Iteration 2 RMS(Cart)= 0.00037170 RMS(Int)= 0.00036823 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00036823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60265 0.00220 0.00000 0.00512 0.00520 2.60785 R2 2.07886 0.00117 0.00000 -0.00085 0.00009 2.07895 R3 2.07143 -0.00010 0.00000 0.00136 0.00136 2.07279 R4 2.63851 -0.00564 0.00000 -0.00221 -0.00204 2.63647 R5 2.08204 0.00007 0.00000 -0.00025 -0.00025 2.08180 R6 2.60610 0.00305 0.00000 -0.00260 -0.00249 2.60360 R7 2.08213 0.00005 0.00000 0.00038 0.00038 2.08251 R8 2.07758 0.00017 0.00000 -0.00125 -0.00125 2.07632 R9 2.07810 0.00220 0.00000 -0.00058 -0.00080 2.07730 R10 2.62848 -0.00039 0.00000 -0.00061 -0.00110 2.62738 R11 4.65294 0.01205 0.00000 0.06644 0.06669 4.71963 R12 3.39624 0.01864 0.00000 0.07899 0.07935 3.47559 R13 2.09046 0.00143 0.00000 -0.00369 -0.00369 2.08676 R14 2.08193 0.00064 0.00000 -0.00205 -0.00205 2.07988 R15 3.44055 0.01840 0.00000 0.09772 0.09781 3.53835 R16 4.65401 0.01278 0.00000 0.06615 0.06576 4.71977 R17 2.07868 0.00059 0.00000 0.00167 0.00167 2.08035 R18 2.08611 0.00127 0.00000 0.00065 0.00065 2.08677 R19 3.85610 0.01270 0.00000 -0.04678 -0.04742 3.80867 R20 3.71667 0.01295 0.00000 0.09536 0.09549 3.81216 A1 2.13702 0.00147 0.00000 0.00255 0.00059 2.13761 A2 2.11741 -0.00132 0.00000 -0.00762 -0.00765 2.10976 A3 2.00980 -0.00049 0.00000 -0.00400 -0.00315 2.00665 A4 2.12433 -0.00070 0.00000 -0.00099 -0.00117 2.12316 A5 2.08945 0.00003 0.00000 -0.00182 -0.00176 2.08769 A6 2.06681 0.00064 0.00000 0.00213 0.00220 2.06901 A7 2.13277 -0.00039 0.00000 -0.00167 -0.00181 2.13096 A8 2.06592 0.00052 0.00000 0.00097 0.00103 2.06695 A9 2.08211 -0.00017 0.00000 0.00028 0.00035 2.08245 A10 2.10299 -0.00167 0.00000 0.00276 0.00270 2.10569 A11 2.19996 0.00003 0.00000 -0.00341 -0.00367 2.19629 A12 1.95479 0.00116 0.00000 0.00601 0.00604 1.96083 A13 2.06871 -0.00074 0.00000 0.00826 0.00787 2.07658 A14 2.06793 -0.00078 0.00000 0.00219 0.00256 2.07050 A15 0.93409 -0.00451 0.00000 -0.01620 -0.01626 0.91784 A16 1.70137 0.00183 0.00000 -0.00578 -0.00557 1.69580 A17 2.50292 -0.00030 0.00000 -0.00548 -0.00637 2.49655 A18 1.19182 0.00634 0.00000 0.00876 0.00874 1.20056 A19 2.17764 0.00110 0.00000 -0.02094 -0.02102 2.15662 A20 2.02605 -0.00131 0.00000 -0.00140 -0.00156 2.02450 A21 2.08321 -0.00116 0.00000 -0.00696 -0.00719 2.07602 A22 2.10915 -0.00112 0.00000 -0.00966 -0.00989 2.09926 A23 0.93163 -0.00461 0.00000 -0.01697 -0.01685 0.91478 A24 2.14296 0.00126 0.00000 0.02718 0.02662 2.16958 A25 1.16574 0.00695 0.00000 0.02416 0.02464 1.19038 A26 2.50226 -0.00062 0.00000 0.00477 0.00489 2.50714 A27 1.68783 0.00143 0.00000 0.00973 0.00977 1.69759 A28 2.01450 -0.00018 0.00000 -0.00189 -0.00256 2.01194 A29 1.73936 -0.00291 0.00000 -0.05734 -0.05763 1.68173 A30 1.48053 -0.00182 0.00000 -0.06974 -0.06919 1.41134 A31 1.42581 -0.00187 0.00000 0.01586 0.01565 1.44146 A32 1.66625 -0.00233 0.00000 0.00612 0.00626 1.67250 A33 1.78487 0.00164 0.00000 0.01140 0.01156 1.79643 A34 1.09429 0.00366 0.00000 0.06629 0.06681 1.16109 A35 1.97620 -0.00277 0.00000 -0.02775 -0.02852 1.94767 A36 1.81485 0.00103 0.00000 -0.01636 -0.01636 1.79849 A37 1.95124 -0.00194 0.00000 -0.00263 -0.00265 1.94859 A38 1.12950 0.00367 0.00000 -0.00017 -0.00024 1.12926 A39 1.94266 -0.00152 0.00000 -0.00710 -0.00707 1.93559 A40 1.59441 0.00461 0.00000 -0.00380 -0.00358 1.59083 A41 1.62679 0.00248 0.00000 -0.00726 -0.00752 1.61927 A42 1.94653 -0.00252 0.00000 0.00118 0.00087 1.94740 A43 1.59869 0.00288 0.00000 0.02240 0.02288 1.62157 A44 1.51708 0.00596 0.00000 0.02236 0.02229 1.53937 D1 -0.22043 -0.00300 0.00000 -0.05907 -0.05936 -0.27979 D2 2.99970 -0.00264 0.00000 -0.04881 -0.04905 2.95065 D3 3.13933 -0.00103 0.00000 -0.00711 -0.00737 3.13196 D4 0.07628 -0.00066 0.00000 0.00315 0.00294 0.07922 D5 0.99221 0.00515 0.00000 0.07446 0.07364 1.06584 D6 1.52596 0.00375 0.00000 0.05719 0.05756 1.58352 D7 -2.35511 0.00317 0.00000 0.02497 0.02391 -2.33120 D8 -1.82136 0.00177 0.00000 0.00770 0.00783 -1.81352 D9 0.01057 -0.00020 0.00000 -0.00350 -0.00337 0.00719 D10 -3.05629 0.00043 0.00000 0.00299 0.00307 -3.05322 D11 3.07460 -0.00059 0.00000 -0.01380 -0.01375 3.06086 D12 0.00775 0.00005 0.00000 -0.00731 -0.00730 0.00044 D13 3.11354 0.00130 0.00000 0.02800 0.02793 3.14146 D14 0.23226 0.00358 0.00000 0.00014 0.00012 0.23238 D15 -0.10346 0.00068 0.00000 0.02148 0.02146 -0.08200 D16 -2.98474 0.00296 0.00000 -0.00638 -0.00635 -2.99109 D17 -1.55752 -0.00405 0.00000 0.02020 0.02012 -1.53741 D18 -1.01834 -0.00577 0.00000 0.01364 0.01356 -1.00478 D19 1.82562 -0.00158 0.00000 -0.00537 -0.00542 1.82019 D20 2.36480 -0.00330 0.00000 -0.01193 -0.01198 2.35282 D21 2.64759 -0.00593 0.00000 -0.02063 -0.02068 2.62691 D22 -0.06565 0.00067 0.00000 0.02917 0.02889 -0.03676 D23 0.03298 0.00016 0.00000 -0.03844 -0.03853 -0.00555 D24 -2.68025 0.00676 0.00000 0.01136 0.01104 -2.66921 D25 -2.03028 -0.00028 0.00000 -0.03046 -0.03001 -2.06029 D26 -3.00527 -0.00445 0.00000 -0.03779 -0.03717 -3.04243 D27 -0.26439 -0.00374 0.00000 -0.08425 -0.08347 -0.34786 D28 1.95202 -0.00020 0.00000 0.00598 0.00573 1.95775 D29 -2.27248 -0.00031 0.00000 0.00176 0.00176 -2.27072 D30 -0.39732 0.00168 0.00000 0.00950 0.00912 -0.38820 D31 -2.04407 0.00107 0.00000 0.00023 -0.00010 -2.04418 D32 0.31711 -0.00098 0.00000 -0.00760 -0.00778 0.30933 D33 2.17111 0.00227 0.00000 -0.00376 -0.00319 2.16792 D34 1.95818 0.00093 0.00000 0.00468 0.00410 1.96228 D35 0.25599 0.00415 0.00000 -0.01935 -0.01921 0.23678 D36 2.90809 0.00624 0.00000 0.01774 0.01789 2.92598 D37 0.91912 0.00225 0.00000 0.02626 0.02672 0.94583 D38 -2.14393 0.00261 0.00000 0.03652 0.03702 -2.10691 D39 -0.83307 -0.00111 0.00000 -0.00852 -0.00901 -0.84207 D40 1.30611 -0.00172 0.00000 -0.00504 -0.00546 1.30064 D41 -2.96336 -0.00199 0.00000 -0.00786 -0.00816 -2.97152 D42 1.26778 -0.00040 0.00000 -0.01435 -0.01439 1.25340 D43 -2.87623 -0.00101 0.00000 -0.01088 -0.01084 -2.88707 D44 -0.86252 -0.00129 0.00000 -0.01369 -0.01354 -0.87605 D45 -3.14099 0.00121 0.00000 0.01138 0.01103 -3.12996 D46 -1.00182 0.00060 0.00000 0.01485 0.01458 -0.98724 D47 1.01190 0.00032 0.00000 0.01204 0.01188 1.02378 D48 -0.96689 -0.00166 0.00000 0.01149 0.01151 -0.95538 D49 2.09930 -0.00228 0.00000 0.00497 0.00504 2.10434 D50 0.82603 0.00100 0.00000 0.00228 0.00236 0.82839 D51 2.94600 0.00196 0.00000 0.00773 0.00752 2.95352 D52 -1.30875 0.00112 0.00000 0.00566 0.00534 -1.30342 D53 3.12135 -0.00168 0.00000 -0.00835 -0.00810 3.11324 D54 -1.04187 -0.00073 0.00000 -0.00290 -0.00294 -1.04481 D55 0.98656 -0.00157 0.00000 -0.00497 -0.00512 0.98144 D56 -1.33081 0.00144 0.00000 -0.00053 -0.00026 -1.33107 D57 0.78916 0.00239 0.00000 0.00493 0.00490 0.79406 D58 2.81759 0.00155 0.00000 0.00285 0.00272 2.82031 D59 0.00844 -0.00023 0.00000 -0.00014 0.00010 0.00853 D60 -1.82156 -0.00153 0.00000 -0.02564 -0.02566 -1.84722 D61 1.74839 0.00507 0.00000 0.02416 0.02392 1.77231 D62 -1.80560 -0.00464 0.00000 0.00487 0.00507 -1.80053 D63 1.86298 0.00146 0.00000 -0.01294 -0.01278 1.85020 Item Value Threshold Converged? Maximum Force 0.018641 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.105222 0.001800 NO RMS Displacement 0.017555 0.001200 NO Predicted change in Energy=-8.307691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192686 2.796246 -0.047888 2 6 0 1.185269 2.822009 0.022885 3 6 0 1.941060 1.649384 0.008654 4 6 0 1.358742 0.404230 -0.084842 5 6 0 0.049481 0.397419 1.449865 6 6 0 -0.699202 1.568831 1.468353 7 1 0 -0.750943 1.905690 -0.372785 8 1 0 -0.774956 3.725573 -0.026681 9 1 0 1.704631 3.781209 0.177178 10 1 0 3.030916 1.725904 0.152864 11 1 0 1.977062 -0.503972 -0.094120 12 1 0 0.313901 0.201338 -0.359639 13 1 0 -0.418052 -0.530497 1.075975 14 1 0 0.845746 0.268571 2.198689 15 1 0 -0.478789 2.330058 2.232472 16 1 0 -1.733479 1.574745 1.081512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380012 0.000000 3 C 2.423089 1.395160 0.000000 4 C 2.851322 2.426387 1.377768 0.000000 5 C 2.838359 3.033961 2.687485 2.017309 0.000000 6 C 2.015464 2.685343 3.017979 2.829107 1.390350 7 H 1.100135 2.178328 2.730946 2.605391 2.497521 8 H 1.096876 2.159020 3.418852 3.948084 3.733161 9 H 2.149563 1.101639 2.151506 3.404744 3.976090 10 H 3.402580 2.150524 1.102016 2.144643 3.512270 11 H 3.949858 3.420932 2.156108 1.098743 2.629061 12 H 2.662211 2.788104 2.209100 1.099260 1.839203 13 H 3.518675 3.862503 3.384740 2.319097 1.104268 14 H 3.537597 3.371861 2.811158 2.344372 1.100626 15 H 2.345044 2.809516 3.356241 3.529204 2.150962 16 H 2.267521 3.345960 3.828685 3.506040 2.168116 6 7 8 9 10 6 C 0.000000 7 H 1.872416 0.000000 8 H 2.625338 1.852657 0.000000 9 H 3.512857 3.138451 2.488575 0.000000 10 H 3.958405 3.822445 4.302973 2.446202 0.000000 11 H 3.728300 3.650498 5.046504 4.302394 2.478700 12 H 2.497593 2.009697 3.703607 3.877858 3.157394 13 H 2.154108 2.853897 4.411049 4.889216 4.223608 14 H 2.147308 3.441229 4.419254 4.142803 3.329292 15 H 1.100875 2.653587 2.671881 3.331276 4.124052 16 H 1.104269 1.786024 2.602483 4.184125 4.856408 11 12 13 14 15 11 H 0.000000 12 H 1.825943 0.000000 13 H 2.665783 1.769837 0.000000 14 H 2.670893 2.613890 1.869808 0.000000 15 H 4.413158 3.446571 3.086089 2.450564 0.000000 16 H 4.412628 2.855683 2.482422 3.099448 1.862647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401313 -1.408489 0.462542 2 6 0 1.317406 -0.634043 -0.219689 3 6 0 1.241010 0.759023 -0.221682 4 6 0 0.256237 1.439139 0.460893 5 6 0 -1.442845 0.624661 -0.259720 6 6 0 -1.364447 -0.763470 -0.264189 7 1 0 -0.264793 -0.993838 1.233688 8 1 0 0.468063 -2.503238 0.448212 9 1 0 2.081280 -1.120267 -0.847136 10 1 0 1.948127 1.322304 -0.851872 11 1 0 0.218637 2.537095 0.443158 12 1 0 -0.416482 1.010057 1.217007 13 1 0 -2.040543 1.124249 0.522953 14 1 0 -1.357128 1.160806 -1.217101 15 1 0 -1.224573 -1.286164 -1.222913 16 1 0 -1.864640 -1.351932 0.525069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4985981 4.0293293 2.4627855 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3816720530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.147453978982 A.U. after 18 cycles Convg = 0.2031D-08 -V/T = 1.0028 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.97D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.86D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.07D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.65D-04 Max=1.08D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.20D-04 Max=2.16D-03 LinEq1: Iter= 5 NonCon= 51 RMS=4.45D-05 Max=3.75D-04 LinEq1: Iter= 6 NonCon= 51 RMS=8.75D-06 Max=5.04D-05 LinEq1: Iter= 7 NonCon= 51 RMS=8.81D-07 Max=7.49D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.36D-07 Max=1.20D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.17D-08 Max=1.77D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.50D-09 Max=2.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 59.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001067425 -0.002932126 0.000818683 2 6 0.004285857 0.000858708 -0.002896940 3 6 0.001765818 0.004643152 -0.004945171 4 6 -0.000675743 -0.005100213 0.003056271 5 6 -0.000548228 -0.004372268 0.025078843 6 6 -0.004920579 0.005757640 0.022513932 7 1 0.003007123 0.006995374 -0.036783166 8 1 -0.000153241 -0.000261756 0.004666257 9 1 -0.000180717 0.000170045 -0.000097150 10 1 0.000119016 -0.000250996 -0.000529577 11 1 0.001294863 0.000637918 0.005237849 12 1 0.006070710 0.004647823 -0.039440445 13 1 -0.003766855 -0.003188180 0.009364414 14 1 -0.000941175 -0.001879699 0.001453015 15 1 -0.001223952 -0.000440753 0.001492545 16 1 -0.005200322 -0.005284669 0.011010640 ------------------------------------------------------------------- Cartesian Forces: Max 0.039440445 RMS 0.009906806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015990400 RMS 0.003445507 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08514 -0.00254 0.00102 0.00779 0.01013 Eigenvalues --- 0.01117 0.01200 0.01429 0.01467 0.01830 Eigenvalues --- 0.02068 0.02072 0.02299 0.02378 0.02410 Eigenvalues --- 0.02644 0.02751 0.03427 0.03493 0.04433 Eigenvalues --- 0.04582 0.04915 0.05185 0.07165 0.08456 Eigenvalues --- 0.11585 0.11746 0.13911 0.26693 0.27301 Eigenvalues --- 0.33998 0.34167 0.34373 0.35367 0.35952 Eigenvalues --- 0.36358 0.36633 0.37031 0.41152 0.51878 Eigenvalues --- 0.57998 0.637461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 A30 A31 D36 1 0.47556 0.46826 0.19758 0.19589 -0.15654 D26 R10 D1 A34 D14 1 0.15323 -0.15264 0.14512 -0.14276 -0.14131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03825 -0.11744 0.00292 -0.08514 2 R2 0.04043 0.01537 0.00065 -0.00254 3 R3 0.00062 0.00019 0.00021 0.00102 4 R4 -0.07860 0.12952 -0.00109 0.00779 5 R5 0.00148 0.00180 0.00199 0.01013 6 R6 0.02596 -0.11646 0.02031 0.01117 7 R7 0.00163 0.00163 0.00303 0.01200 8 R8 0.00136 0.00058 0.00196 0.01429 9 R9 -0.00967 0.01755 0.00711 0.01467 10 R10 0.06733 -0.15264 0.00006 0.01830 11 R11 -0.09881 0.03619 0.00036 0.02068 12 R12 -0.11233 0.11036 0.00127 0.02072 13 R13 0.00355 -0.00772 0.00903 0.02299 14 R14 0.00211 -0.00638 -0.00153 0.02378 15 R15 -0.10952 0.11002 0.00748 0.02410 16 R16 -0.03923 0.02755 -0.00157 0.02644 17 R17 0.00221 -0.00615 -0.00087 0.02751 18 R18 0.00355 -0.00856 -0.00874 0.03427 19 R19 -0.44429 0.47556 -0.00067 0.03493 20 R20 -0.45320 0.46826 0.00095 0.04433 21 A1 -0.06655 -0.01098 0.00189 0.04582 22 A2 0.01372 0.02012 -0.00645 0.04915 23 A3 0.03021 0.01559 -0.02179 0.05185 24 A4 0.00873 0.02579 0.00114 0.07165 25 A5 -0.02157 0.01778 -0.01383 0.08456 26 A6 0.01071 -0.04116 -0.00321 0.11585 27 A7 -0.00104 0.02384 -0.00077 0.11746 28 A8 0.01513 -0.04062 -0.00062 0.13911 29 A9 -0.01561 0.01890 0.00068 0.26693 30 A10 0.02175 0.02108 0.00109 0.27301 31 A11 0.03415 -0.01512 -0.00008 0.33998 32 A12 -0.07279 0.01330 -0.00030 0.34167 33 A13 -0.04046 0.03607 -0.00208 0.34373 34 A14 0.00677 0.02864 0.00044 0.35367 35 A15 0.01095 -0.00053 0.00005 0.35952 36 A16 -0.02999 0.00217 -0.00140 0.36358 37 A17 0.09852 -0.06423 -0.00084 0.36633 38 A18 -0.02318 -0.01987 0.00010 0.37031 39 A19 0.09490 -0.11570 0.00578 0.41152 40 A20 -0.02124 -0.00242 -0.00532 0.51878 41 A21 -0.00057 0.02920 -0.00049 0.57998 42 A22 -0.00563 0.03329 0.00019 0.63746 43 A23 -0.00080 0.00087 0.000001000.00000 44 A24 0.11957 -0.11360 0.000001000.00000 45 A25 -0.03471 -0.02711 0.000001000.00000 46 A26 0.10852 -0.06468 0.000001000.00000 47 A27 -0.03126 0.00352 0.000001000.00000 48 A28 -0.02781 -0.00529 0.000001000.00000 49 A29 -0.10981 0.13939 0.000001000.00000 50 A30 -0.19306 0.19758 0.000001000.00000 51 A31 -0.18878 0.19589 0.000001000.00000 52 A32 -0.14933 0.13522 0.000001000.00000 53 A33 -0.10430 0.01236 0.000001000.00000 54 A34 0.12585 -0.14276 0.000001000.00000 55 A35 0.07012 0.01625 0.000001000.00000 56 A36 -0.09531 0.01693 0.000001000.00000 57 A37 0.05790 0.01386 0.000001000.00000 58 A38 0.13119 -0.13880 0.000001000.00000 59 A39 0.02237 -0.01237 0.000001000.00000 60 A40 0.03296 -0.05785 0.000001000.00000 61 A41 0.05413 -0.06034 0.000001000.00000 62 A42 0.04250 -0.00833 0.000001000.00000 63 A43 0.05125 -0.05994 0.000001000.00000 64 A44 -0.02642 -0.06149 0.000001000.00000 65 D1 -0.05447 0.14512 0.000001000.00000 66 D2 -0.02650 0.11512 0.000001000.00000 67 D3 0.04357 0.03040 0.000001000.00000 68 D4 0.07154 0.00039 0.000001000.00000 69 D5 -0.02068 -0.04568 0.000001000.00000 70 D6 -0.02361 -0.06984 0.000001000.00000 71 D7 -0.11467 0.06375 0.000001000.00000 72 D8 -0.11760 0.03960 0.000001000.00000 73 D9 0.01037 -0.00208 0.000001000.00000 74 D10 0.03297 -0.03341 0.000001000.00000 75 D11 -0.01890 0.03048 0.000001000.00000 76 D12 0.00370 -0.00085 0.000001000.00000 77 D13 -0.06745 -0.03094 0.000001000.00000 78 D14 0.03690 -0.14131 0.000001000.00000 79 D15 -0.08886 -0.00202 0.000001000.00000 80 D16 0.01549 -0.11239 0.000001000.00000 81 D17 0.04686 0.07246 0.000001000.00000 82 D18 0.05506 0.04849 0.000001000.00000 83 D19 0.13416 -0.03137 0.000001000.00000 84 D20 0.14237 -0.05533 0.000001000.00000 85 D21 -0.13396 0.13090 0.000001000.00000 86 D22 -0.04717 -0.00113 0.000001000.00000 87 D23 -0.01180 -0.00002 0.000001000.00000 88 D24 0.07498 -0.13205 0.000001000.00000 89 D25 -0.18833 0.12243 0.000001000.00000 90 D26 -0.19270 0.15323 0.000001000.00000 91 D27 -0.06500 -0.04468 0.000001000.00000 92 D28 -0.00572 -0.02565 0.000001000.00000 93 D29 -0.03556 -0.00069 0.000001000.00000 94 D30 -0.09305 0.00745 0.000001000.00000 95 D31 -0.10199 0.02924 0.000001000.00000 96 D32 -0.01220 -0.00697 0.000001000.00000 97 D33 -0.09270 -0.00512 0.000001000.00000 98 D34 0.08190 -0.11453 0.000001000.00000 99 D35 -0.06837 0.04988 0.000001000.00000 100 D36 0.06349 -0.15654 0.000001000.00000 101 D37 0.03177 -0.01694 0.000001000.00000 102 D38 0.05974 -0.04694 0.000001000.00000 103 D39 -0.03667 0.03227 0.000001000.00000 104 D40 0.00186 0.03221 0.000001000.00000 105 D41 -0.02763 0.02502 0.000001000.00000 106 D42 -0.06901 0.01376 0.000001000.00000 107 D43 -0.03048 0.01370 0.000001000.00000 108 D44 -0.05997 0.00651 0.000001000.00000 109 D45 -0.02381 -0.01253 0.000001000.00000 110 D46 0.01472 -0.01259 0.000001000.00000 111 D47 -0.01477 -0.01978 0.000001000.00000 112 D48 -0.05830 0.01777 0.000001000.00000 113 D49 -0.07971 0.04669 0.000001000.00000 114 D50 0.05697 -0.03804 0.000001000.00000 115 D51 0.03342 -0.02823 0.000001000.00000 116 D52 0.01673 -0.03713 0.000001000.00000 117 D53 0.05279 0.00977 0.000001000.00000 118 D54 0.02924 0.01958 0.000001000.00000 119 D55 0.01255 0.01069 0.000001000.00000 120 D56 -0.01541 -0.01943 0.000001000.00000 121 D57 -0.03895 -0.00962 0.000001000.00000 122 D58 -0.05564 -0.01851 0.000001000.00000 123 D59 -0.00436 0.00324 0.000001000.00000 124 D60 -0.09899 0.06890 0.000001000.00000 125 D61 -0.01220 -0.06313 0.000001000.00000 126 D62 -0.03933 0.06524 0.000001000.00000 127 D63 0.08283 -0.06567 0.000001000.00000 RFO step: Lambda0=1.003548996D-04 Lambda=-2.58277793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.01671017 RMS(Int)= 0.00065492 Iteration 2 RMS(Cart)= 0.00040907 RMS(Int)= 0.00037391 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00037391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60785 0.00170 0.00000 -0.00410 -0.00396 2.60388 R2 2.07895 0.00080 0.00000 -0.00129 -0.00156 2.07740 R3 2.07279 -0.00005 0.00000 -0.00076 -0.00076 2.07203 R4 2.63647 -0.00414 0.00000 -0.00012 0.00003 2.63650 R5 2.08180 0.00005 0.00000 0.00039 0.00039 2.08219 R6 2.60360 0.00229 0.00000 0.00427 0.00429 2.60789 R7 2.08251 0.00003 0.00000 -0.00024 -0.00024 2.08227 R8 2.07632 0.00016 0.00000 0.00109 0.00109 2.07741 R9 2.07730 0.00162 0.00000 0.00016 0.00101 2.07831 R10 2.62738 0.00002 0.00000 -0.00170 -0.00212 2.62526 R11 4.71963 0.01081 0.00000 0.06633 0.06599 4.78562 R12 3.47559 0.01599 0.00000 0.10186 0.10202 3.57761 R13 2.08676 0.00110 0.00000 0.00050 0.00050 2.08726 R14 2.07988 0.00053 0.00000 0.00176 0.00176 2.08164 R15 3.53835 0.01573 0.00000 0.07734 0.07766 3.61602 R16 4.71977 0.01125 0.00000 0.06862 0.06879 4.78856 R17 2.08035 0.00049 0.00000 -0.00176 -0.00176 2.07860 R18 2.08677 0.00099 0.00000 -0.00346 -0.00346 2.08330 R19 3.80867 0.00965 0.00000 0.09242 0.09262 3.90130 R20 3.81216 0.01039 0.00000 -0.03834 -0.03904 3.77312 A1 2.13761 0.00092 0.00000 0.00189 0.00165 2.13926 A2 2.10976 -0.00104 0.00000 0.00390 0.00379 2.11355 A3 2.00665 -0.00030 0.00000 0.00022 0.00023 2.00688 A4 2.12316 -0.00056 0.00000 -0.00073 -0.00089 2.12227 A5 2.08769 0.00004 0.00000 0.00057 0.00066 2.08835 A6 2.06901 0.00048 0.00000 -0.00022 -0.00014 2.06887 A7 2.13096 -0.00034 0.00000 -0.00043 -0.00075 2.13021 A8 2.06695 0.00039 0.00000 0.00075 0.00088 2.06784 A9 2.08245 -0.00010 0.00000 -0.00112 -0.00101 2.08145 A10 2.10569 -0.00128 0.00000 -0.00741 -0.00748 2.09821 A11 2.19629 -0.00009 0.00000 -0.00604 -0.00807 2.18823 A12 1.96083 0.00101 0.00000 0.00346 0.00426 1.96508 A13 2.07658 -0.00051 0.00000 -0.00422 -0.00426 2.07231 A14 2.07050 -0.00048 0.00000 -0.00453 -0.00468 2.06582 A15 0.91784 -0.00370 0.00000 -0.01639 -0.01641 0.90143 A16 1.69580 0.00145 0.00000 0.00854 0.00850 1.70430 A17 2.49655 -0.00038 0.00000 0.00499 0.00508 2.50164 A18 1.20056 0.00495 0.00000 0.01818 0.01870 1.21926 A19 2.15662 0.00073 0.00000 0.02107 0.02056 2.17718 A20 2.02450 -0.00103 0.00000 -0.00669 -0.00699 2.01751 A21 2.07602 -0.00093 0.00000 0.00155 0.00191 2.07793 A22 2.09926 -0.00095 0.00000 0.00612 0.00576 2.10502 A23 0.91478 -0.00374 0.00000 -0.01551 -0.01568 0.89911 A24 2.16958 0.00095 0.00000 -0.02237 -0.02249 2.14709 A25 1.19038 0.00558 0.00000 0.00537 0.00540 1.19578 A26 2.50714 -0.00046 0.00000 -0.01022 -0.01120 2.49594 A27 1.69759 0.00120 0.00000 -0.00697 -0.00678 1.69082 A28 2.01194 -0.00033 0.00000 0.00163 0.00142 2.01336 A29 1.68173 -0.00287 0.00000 0.00303 0.00323 1.68496 A30 1.41134 -0.00205 0.00000 0.01457 0.01444 1.42578 A31 1.44146 -0.00200 0.00000 -0.06609 -0.06572 1.37574 A32 1.67250 -0.00219 0.00000 -0.05148 -0.05196 1.62054 A33 1.79643 0.00121 0.00000 -0.01595 -0.01582 1.78061 A34 1.16109 0.00364 0.00000 -0.00015 -0.00023 1.16086 A35 1.94767 -0.00257 0.00000 -0.00454 -0.00454 1.94314 A36 1.79849 0.00062 0.00000 0.00893 0.00939 1.80788 A37 1.94859 -0.00175 0.00000 -0.02475 -0.02570 1.92289 A38 1.12926 0.00342 0.00000 0.06510 0.06571 1.19497 A39 1.93559 -0.00119 0.00000 0.00273 0.00235 1.93794 A40 1.59083 0.00350 0.00000 0.01100 0.01090 1.60174 A41 1.61927 0.00181 0.00000 0.01723 0.01770 1.63697 A42 1.94740 -0.00199 0.00000 -0.00859 -0.00852 1.93888 A43 1.62157 0.00235 0.00000 -0.00883 -0.00912 1.61245 A44 1.53937 0.00470 0.00000 -0.00250 -0.00235 1.53702 D1 -0.27979 -0.00302 0.00000 0.00214 0.00216 -0.27763 D2 2.95065 -0.00257 0.00000 0.00709 0.00706 2.95771 D3 3.13196 -0.00111 0.00000 -0.02517 -0.02510 3.10686 D4 0.07922 -0.00066 0.00000 -0.02022 -0.02021 0.05901 D5 1.06584 0.00455 0.00000 -0.01566 -0.01547 1.05037 D6 1.58352 0.00343 0.00000 -0.02099 -0.02084 1.56268 D7 -2.33120 0.00262 0.00000 0.01068 0.01076 -2.32044 D8 -1.81352 0.00150 0.00000 0.00535 0.00539 -1.80813 D9 0.00719 -0.00017 0.00000 0.00058 0.00036 0.00755 D10 -3.05322 0.00049 0.00000 0.01222 0.01214 -3.04109 D11 3.06086 -0.00063 0.00000 -0.00428 -0.00444 3.05641 D12 0.00044 0.00003 0.00000 0.00736 0.00734 0.00778 D13 3.14146 0.00140 0.00000 0.00794 0.00834 -3.13338 D14 0.23238 0.00332 0.00000 0.06376 0.06393 0.29631 D15 -0.08200 0.00076 0.00000 -0.00372 -0.00344 -0.08545 D16 -2.99109 0.00268 0.00000 0.05210 0.05214 -2.93894 D17 -1.53741 -0.00340 0.00000 -0.06295 -0.06289 -1.60030 D18 -1.00478 -0.00485 0.00000 -0.07851 -0.07753 -1.08231 D19 1.82019 -0.00136 0.00000 -0.00994 -0.00974 1.81046 D20 2.35282 -0.00281 0.00000 -0.02550 -0.02438 2.32844 D21 2.62691 -0.00458 0.00000 0.00302 0.00328 2.63019 D22 -0.03676 0.00065 0.00000 -0.01910 -0.01891 -0.05566 D23 -0.00555 -0.00001 0.00000 0.03758 0.03771 0.03216 D24 -2.66921 0.00521 0.00000 0.01546 0.01552 -2.65369 D25 -2.06029 -0.00056 0.00000 0.00355 0.00420 -2.05609 D26 -3.04243 -0.00369 0.00000 -0.00289 -0.00294 -3.04538 D27 -0.34786 -0.00361 0.00000 0.01756 0.01733 -0.33053 D28 1.95775 0.00002 0.00000 0.00891 0.00922 1.96696 D29 -2.27072 0.00005 0.00000 0.01619 0.01569 -2.25503 D30 -0.38820 0.00148 0.00000 0.01437 0.01455 -0.37365 D31 -2.04418 0.00076 0.00000 0.00166 0.00197 -2.04221 D32 0.30933 -0.00096 0.00000 -0.00534 -0.00501 0.30432 D33 2.16792 0.00174 0.00000 0.00466 0.00464 2.17256 D34 1.96228 0.00112 0.00000 0.03807 0.03780 2.00008 D35 0.23678 0.00386 0.00000 0.09156 0.09068 0.32746 D36 2.92598 0.00533 0.00000 0.04225 0.04179 2.96776 D37 0.94583 0.00203 0.00000 -0.00748 -0.00757 0.93827 D38 -2.10691 0.00248 0.00000 -0.00253 -0.00268 -2.10959 D39 -0.84207 -0.00105 0.00000 -0.00303 -0.00307 -0.84515 D40 1.30064 -0.00153 0.00000 -0.00844 -0.00804 1.29261 D41 -2.97152 -0.00169 0.00000 -0.00682 -0.00657 -2.97809 D42 1.25340 -0.00044 0.00000 0.00491 0.00464 1.25803 D43 -2.88707 -0.00092 0.00000 -0.00050 -0.00032 -2.88739 D44 -0.87605 -0.00108 0.00000 0.00113 0.00114 -0.87491 D45 -3.12996 0.00104 0.00000 0.00658 0.00631 -3.12365 D46 -0.98724 0.00056 0.00000 0.00117 0.00135 -0.98589 D47 1.02378 0.00040 0.00000 0.00280 0.00281 1.02659 D48 -0.95538 -0.00132 0.00000 -0.02296 -0.02327 -0.97864 D49 2.10434 -0.00197 0.00000 -0.03461 -0.03505 2.06929 D50 0.82839 0.00084 0.00000 0.00736 0.00780 0.83619 D51 2.95352 0.00158 0.00000 0.00850 0.00881 2.96233 D52 -1.30342 0.00086 0.00000 0.00329 0.00363 -1.29979 D53 3.11324 -0.00145 0.00000 -0.01158 -0.01124 3.10200 D54 -1.04481 -0.00071 0.00000 -0.01044 -0.01023 -1.05504 D55 0.98144 -0.00144 0.00000 -0.01565 -0.01541 0.96602 D56 -1.33107 0.00133 0.00000 0.02014 0.02013 -1.31093 D57 0.79406 0.00207 0.00000 0.02128 0.02114 0.81520 D58 2.82031 0.00134 0.00000 0.01607 0.01596 2.83627 D59 0.00853 -0.00014 0.00000 0.00010 -0.00010 0.00843 D60 -1.84722 -0.00123 0.00000 0.01645 0.01630 -1.83091 D61 1.77231 0.00399 0.00000 -0.00567 -0.00588 1.76642 D62 -1.80053 -0.00348 0.00000 -0.01333 -0.01312 -1.81365 D63 1.85020 0.00108 0.00000 0.02124 0.02131 1.87151 Item Value Threshold Converged? Maximum Force 0.015990 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.105220 0.001800 NO RMS Displacement 0.016806 0.001200 NO Predicted change in Energy=-7.078364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190233 2.810381 -0.071880 2 6 0 1.185091 2.829640 0.010365 3 6 0 1.933850 1.652411 0.011889 4 6 0 1.342923 0.408485 -0.077296 5 6 0 0.060296 0.387833 1.452754 6 6 0 -0.696504 1.552384 1.484783 7 1 0 -0.751544 1.921061 -0.392072 8 1 0 -0.772538 3.738902 -0.039909 9 1 0 1.708549 3.786616 0.166099 10 1 0 3.021209 1.721544 0.176295 11 1 0 1.961652 -0.500109 -0.065613 12 1 0 0.314417 0.214926 -0.415319 13 1 0 -0.411599 -0.542295 1.089205 14 1 0 0.850731 0.256467 2.208654 15 1 0 -0.466197 2.318578 2.239624 16 1 0 -1.731401 1.559914 1.104914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377915 0.000000 3 C 2.420670 1.395174 0.000000 4 C 2.849509 2.427878 1.380037 0.000000 5 C 2.873328 3.050913 2.680569 1.996649 0.000000 6 C 2.064478 2.710294 3.016320 2.812091 1.389227 7 H 1.099311 2.176701 2.728864 2.602645 2.532441 8 H 1.096472 2.159073 3.417699 3.945662 3.761824 9 H 2.148264 1.101846 2.151598 3.406567 3.990482 10 H 3.400076 2.150986 1.101888 2.145944 3.489288 11 H 3.948417 3.419949 2.154095 1.099321 2.590180 12 H 2.666272 2.788550 2.207132 1.099794 1.893190 13 H 3.554935 3.883717 3.387990 2.311504 1.104532 14 H 3.578676 3.400807 2.819146 2.343274 1.101558 15 H 2.379302 2.820909 3.341677 3.505636 2.150380 16 H 2.307317 3.363951 3.825876 3.489251 2.169089 6 7 8 9 10 6 C 0.000000 7 H 1.913514 0.000000 8 H 2.666707 1.851757 0.000000 9 H 3.537655 3.137500 2.490082 0.000000 10 H 3.944889 3.820538 4.302208 2.446979 0.000000 11 H 3.698952 3.651037 5.044370 4.300438 2.473241 12 H 2.533997 2.011892 3.706859 3.877966 3.153827 13 H 2.150658 2.894454 4.442277 4.907812 4.212189 14 H 2.144138 3.478784 4.451785 4.167713 3.314802 15 H 1.099946 2.676802 2.703227 3.344273 4.095824 16 H 1.102437 1.825244 2.641595 4.203906 4.845179 11 12 13 14 15 11 H 0.000000 12 H 1.829467 0.000000 13 H 2.639640 1.834141 0.000000 14 H 2.641751 2.678543 1.866726 0.000000 15 H 4.376478 3.476123 3.083997 2.446949 0.000000 16 H 4.387763 2.881922 2.482219 3.095904 1.861149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654361 -1.330487 0.464384 2 6 0 1.413121 -0.410390 -0.225803 3 6 0 1.093118 0.947590 -0.226632 4 6 0 0.008995 1.444976 0.467477 5 6 0 -1.529635 0.394374 -0.250478 6 6 0 -1.239627 -0.964092 -0.270892 7 1 0 -0.068004 -1.039139 1.240135 8 1 0 0.894378 -2.399913 0.433214 9 1 0 2.241684 -0.756335 -0.864449 10 1 0 1.676001 1.624348 -0.871925 11 1 0 -0.219985 2.519825 0.439670 12 1 0 -0.529653 0.918857 1.269102 13 1 0 -2.204283 0.781601 0.533676 14 1 0 -1.549898 0.939572 -1.207441 15 1 0 -1.009793 -1.446897 -1.232118 16 1 0 -1.632447 -1.633753 0.511804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4993595 3.9874524 2.4552246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1910790704 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.140389342153 A.U. after 15 cycles Convg = 0.2311D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.77D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.81D-02 Max=2.67D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.45D-03 Max=3.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.08D-03 Max=1.19D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.77D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.64D-05 Max=5.71D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.28D-05 Max=1.32D-04 LinEq1: Iter= 7 NonCon= 51 RMS=1.84D-06 Max=1.15D-05 LinEq1: Iter= 8 NonCon= 16 RMS=2.37D-07 Max=1.91D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.72D-08 Max=1.56D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.80D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000026447 -0.002597140 0.001607769 2 6 0.003232603 0.000859252 -0.002381914 3 6 0.002056209 0.003219587 -0.004452177 4 6 -0.002538150 -0.004352835 0.003607841 5 6 -0.000173293 -0.004278884 0.022448503 6 6 -0.003978536 0.004527187 0.020442702 7 1 0.002388731 0.006226725 -0.032253558 8 1 -0.000072805 -0.000187084 0.004225356 9 1 -0.000136997 0.000125894 -0.000139675 10 1 0.000101951 -0.000182956 -0.000491468 11 1 0.000895942 0.000521406 0.004664348 12 1 0.006220630 0.004352922 -0.034648958 13 1 -0.002636067 -0.002553378 0.007327088 14 1 -0.000415645 -0.001587452 0.000770504 15 1 -0.000941890 0.000211221 0.000671096 16 1 -0.004029129 -0.004304465 0.008602542 ------------------------------------------------------------------- Cartesian Forces: Max 0.034648958 RMS 0.008708395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013743996 RMS 0.002909400 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08314 -0.00121 0.00107 0.00782 0.01023 Eigenvalues --- 0.01124 0.01216 0.01362 0.01457 0.01843 Eigenvalues --- 0.02026 0.02115 0.02286 0.02355 0.02366 Eigenvalues --- 0.02620 0.02690 0.03389 0.03499 0.04404 Eigenvalues --- 0.04546 0.04873 0.05046 0.06747 0.08244 Eigenvalues --- 0.11583 0.11734 0.13887 0.26853 0.27686 Eigenvalues --- 0.34093 0.34304 0.34467 0.35368 0.35946 Eigenvalues --- 0.36329 0.36652 0.37088 0.41449 0.52061 Eigenvalues --- 0.57906 0.637651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D36 1 0.49996 0.44627 0.20217 0.18507 -0.15559 D26 R10 D14 A38 A32 1 0.15170 -0.15066 -0.15048 -0.14668 0.14052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03745 -0.11252 0.00200 -0.08314 2 R2 0.03973 0.01498 -0.00088 -0.00121 3 R3 0.00045 0.00120 0.00007 0.00107 4 R4 -0.07899 0.12818 -0.00068 0.00782 5 R5 0.00157 0.00149 0.00126 0.01023 6 R6 0.02737 -0.11976 0.01980 0.01124 7 R7 0.00159 0.00173 -0.00166 0.01216 8 R8 0.00159 -0.00078 -0.00041 0.01362 9 R9 -0.00402 0.01281 0.00566 0.01457 10 R10 0.06710 -0.15066 0.00061 0.01843 11 R11 -0.08394 0.03630 -0.00092 0.02026 12 R12 -0.09267 0.12410 -0.00115 0.02115 13 R13 0.00368 -0.00920 0.00700 0.02286 14 R14 0.00249 -0.00778 0.00687 0.02355 15 R15 -0.09440 0.10318 0.00108 0.02366 16 R16 -0.02713 0.03310 -0.00264 0.02620 17 R17 0.00184 -0.00402 -0.00018 0.02690 18 R18 0.00284 -0.00601 -0.00798 0.03389 19 R19 -0.42743 0.44627 0.00097 0.03499 20 R20 -0.46769 0.49996 0.00157 0.04404 21 A1 -0.06529 -0.01104 0.00093 0.04546 22 A2 0.01486 0.01740 -0.00962 0.04873 23 A3 0.03116 0.01349 -0.01481 0.05046 24 A4 0.00866 0.02533 0.00167 0.06747 25 A5 -0.02166 0.01735 -0.01028 0.08244 26 A6 0.01064 -0.04012 -0.00235 0.11583 27 A7 -0.00060 0.02255 -0.00057 0.11734 28 A8 0.01486 -0.03997 -0.00053 0.13887 29 A9 -0.01627 0.01972 0.00052 0.26853 30 A10 0.01943 0.02351 0.00072 0.27686 31 A11 0.03147 -0.00898 0.00020 0.34093 32 A12 -0.07469 0.01352 -0.00007 0.34304 33 A13 -0.04106 0.03978 -0.00153 0.34467 34 A14 0.00418 0.03117 0.00028 0.35368 35 A15 0.00827 -0.00335 0.00009 0.35946 36 A16 -0.02784 0.00004 -0.00092 0.36329 37 A17 0.09968 -0.06258 -0.00073 0.36652 38 A18 -0.01721 -0.02218 -0.00008 0.37088 39 A19 0.09813 -0.11486 0.00464 0.41449 40 A20 -0.02530 -0.00013 -0.00370 0.52061 41 A21 -0.00022 0.02730 0.00036 0.57906 42 A22 -0.00532 0.02938 0.00014 0.63765 43 A23 -0.00235 -0.00192 0.000001000.00000 44 A24 0.11769 -0.10774 0.000001000.00000 45 A25 -0.03341 -0.02815 0.000001000.00000 46 A26 0.11024 -0.06550 0.000001000.00000 47 A27 -0.03125 0.00006 0.000001000.00000 48 A28 -0.02681 -0.00608 0.000001000.00000 49 A29 -0.11068 0.13198 0.000001000.00000 50 A30 -0.19054 0.18507 0.000001000.00000 51 A31 -0.20083 0.20217 0.000001000.00000 52 A32 -0.15990 0.14052 0.000001000.00000 53 A33 -0.10932 0.01685 0.000001000.00000 54 A34 0.12801 -0.13538 0.000001000.00000 55 A35 0.06887 0.01575 0.000001000.00000 56 A36 -0.09616 0.01287 0.000001000.00000 57 A37 0.05138 0.01302 0.000001000.00000 58 A38 0.14794 -0.14668 0.000001000.00000 59 A39 0.02239 -0.01835 0.000001000.00000 60 A40 0.03342 -0.05955 0.000001000.00000 61 A41 0.06039 -0.06105 0.000001000.00000 62 A42 0.04086 -0.00319 0.000001000.00000 63 A43 0.05371 -0.05879 0.000001000.00000 64 A44 -0.02688 -0.05882 0.000001000.00000 65 D1 -0.05580 0.13971 0.000001000.00000 66 D2 -0.02655 0.10954 0.000001000.00000 67 D3 0.03787 0.03687 0.000001000.00000 68 D4 0.06712 0.00671 0.000001000.00000 69 D5 -0.02300 -0.03589 0.000001000.00000 70 D6 -0.02740 -0.06079 0.000001000.00000 71 D7 -0.11250 0.06192 0.000001000.00000 72 D8 -0.11690 0.03703 0.000001000.00000 73 D9 0.00980 0.00030 0.000001000.00000 74 D10 0.03587 -0.02964 0.000001000.00000 75 D11 -0.02082 0.03308 0.000001000.00000 76 D12 0.00525 0.00314 0.000001000.00000 77 D13 -0.06448 -0.02313 0.000001000.00000 78 D14 0.05334 -0.15048 0.000001000.00000 79 D15 -0.08913 0.00396 0.000001000.00000 80 D16 0.02868 -0.12339 0.000001000.00000 81 D17 0.03168 0.08262 0.000001000.00000 82 D18 0.04159 0.05678 0.000001000.00000 83 D19 0.12966 -0.03815 0.000001000.00000 84 D20 0.13956 -0.06399 0.000001000.00000 85 D21 -0.13641 0.13155 0.000001000.00000 86 D22 -0.04955 0.00794 0.000001000.00000 87 D23 -0.00729 -0.00667 0.000001000.00000 88 D24 0.07957 -0.13028 0.000001000.00000 89 D25 -0.18467 0.11732 0.000001000.00000 90 D26 -0.19424 0.15170 0.000001000.00000 91 D27 -0.05911 -0.05381 0.000001000.00000 92 D28 -0.00191 -0.02365 0.000001000.00000 93 D29 -0.03251 0.00347 0.000001000.00000 94 D30 -0.09004 0.00843 0.000001000.00000 95 D31 -0.10021 0.02928 0.000001000.00000 96 D32 -0.01500 -0.00379 0.000001000.00000 97 D33 -0.09118 -0.00399 0.000001000.00000 98 D34 0.08994 -0.11327 0.000001000.00000 99 D35 -0.04458 0.03847 0.000001000.00000 100 D36 0.07250 -0.15559 0.000001000.00000 101 D37 0.03089 -0.01069 0.000001000.00000 102 D38 0.06014 -0.04085 0.000001000.00000 103 D39 -0.03859 0.03067 0.000001000.00000 104 D40 -0.00080 0.03164 0.000001000.00000 105 D41 -0.02940 0.02482 0.000001000.00000 106 D42 -0.06949 0.01345 0.000001000.00000 107 D43 -0.03170 0.01442 0.000001000.00000 108 D44 -0.06030 0.00760 0.000001000.00000 109 D45 -0.02318 -0.01225 0.000001000.00000 110 D46 0.01461 -0.01128 0.000001000.00000 111 D47 -0.01399 -0.01810 0.000001000.00000 112 D48 -0.06503 0.02121 0.000001000.00000 113 D49 -0.08968 0.04830 0.000001000.00000 114 D50 0.05843 -0.03681 0.000001000.00000 115 D51 0.03493 -0.02594 0.000001000.00000 116 D52 0.01650 -0.03540 0.000001000.00000 117 D53 0.04893 0.00902 0.000001000.00000 118 D54 0.02543 0.01988 0.000001000.00000 119 D55 0.00699 0.01042 0.000001000.00000 120 D56 -0.01026 -0.01846 0.000001000.00000 121 D57 -0.03375 -0.00759 0.000001000.00000 122 D58 -0.05219 -0.01705 0.000001000.00000 123 D59 -0.00547 0.00389 0.000001000.00000 124 D60 -0.10147 0.06566 0.000001000.00000 125 D61 -0.01461 -0.05795 0.000001000.00000 126 D62 -0.04041 0.06978 0.000001000.00000 127 D63 0.08872 -0.06844 0.000001000.00000 RFO step: Lambda0=4.810067478D-05 Lambda=-2.19562368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.01713395 RMS(Int)= 0.00062224 Iteration 2 RMS(Cart)= 0.00037717 RMS(Int)= 0.00036952 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00036952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60388 0.00130 0.00000 0.00436 0.00442 2.60830 R2 2.07740 0.00060 0.00000 -0.00009 0.00082 2.07822 R3 2.07203 0.00000 0.00000 0.00132 0.00132 2.07335 R4 2.63650 -0.00306 0.00000 -0.00059 -0.00044 2.63606 R5 2.08219 0.00002 0.00000 -0.00031 -0.00031 2.08188 R6 2.60789 0.00177 0.00000 -0.00325 -0.00314 2.60476 R7 2.08227 0.00002 0.00000 0.00037 0.00037 2.08264 R8 2.07741 0.00012 0.00000 -0.00118 -0.00118 2.07623 R9 2.07831 0.00113 0.00000 -0.00105 -0.00129 2.07702 R10 2.62526 0.00028 0.00000 -0.00114 -0.00161 2.62365 R11 4.78562 0.00951 0.00000 0.06870 0.06890 4.85452 R12 3.57761 0.01374 0.00000 0.07999 0.08030 3.65791 R13 2.08726 0.00086 0.00000 -0.00332 -0.00332 2.08395 R14 2.08164 0.00042 0.00000 -0.00204 -0.00204 2.07960 R15 3.61602 0.01340 0.00000 0.09786 0.09792 3.71393 R16 4.78856 0.00998 0.00000 0.06840 0.06804 4.85660 R17 2.07860 0.00041 0.00000 0.00159 0.00159 2.08019 R18 2.08330 0.00079 0.00000 0.00091 0.00091 2.08421 R19 3.90130 0.00758 0.00000 -0.04934 -0.04993 3.85136 R20 3.77312 0.00803 0.00000 0.09238 0.09255 3.86567 A1 2.13926 0.00071 0.00000 -0.00150 -0.00345 2.13580 A2 2.11355 -0.00080 0.00000 -0.00642 -0.00649 2.10706 A3 2.00688 -0.00023 0.00000 -0.00238 -0.00156 2.00532 A4 2.12227 -0.00044 0.00000 -0.00117 -0.00139 2.12088 A5 2.08835 0.00005 0.00000 -0.00090 -0.00083 2.08752 A6 2.06887 0.00036 0.00000 0.00117 0.00126 2.07012 A7 2.13021 -0.00032 0.00000 -0.00099 -0.00113 2.12908 A8 2.06784 0.00030 0.00000 -0.00013 -0.00008 2.06776 A9 2.08145 -0.00003 0.00000 0.00063 0.00070 2.08215 A10 2.09821 -0.00100 0.00000 0.00323 0.00315 2.10136 A11 2.18823 -0.00036 0.00000 -0.00294 -0.00321 2.18502 A12 1.96508 0.00093 0.00000 0.00579 0.00583 1.97092 A13 2.07231 -0.00036 0.00000 0.00870 0.00828 2.08059 A14 2.06582 -0.00034 0.00000 0.00486 0.00524 2.07105 A15 0.90143 -0.00302 0.00000 -0.01466 -0.01471 0.88672 A16 1.70430 0.00113 0.00000 -0.00779 -0.00764 1.69666 A17 2.50164 -0.00028 0.00000 -0.00930 -0.01032 2.49132 A18 1.21926 0.00396 0.00000 0.00260 0.00259 1.22185 A19 2.17718 0.00045 0.00000 -0.02544 -0.02556 2.15162 A20 2.01751 -0.00091 0.00000 0.00057 0.00024 2.01775 A21 2.07793 -0.00062 0.00000 -0.00536 -0.00553 2.07241 A22 2.10502 -0.00075 0.00000 -0.00804 -0.00817 2.09685 A23 0.89911 -0.00308 0.00000 -0.01533 -0.01524 0.88387 A24 2.14709 0.00064 0.00000 0.02198 0.02144 2.16853 A25 1.19578 0.00433 0.00000 0.02055 0.02102 1.21680 A26 2.49594 -0.00056 0.00000 0.00372 0.00382 2.49976 A27 1.69082 0.00099 0.00000 0.00885 0.00885 1.69967 A28 2.01336 -0.00021 0.00000 -0.00276 -0.00319 2.01017 A29 1.68496 -0.00264 0.00000 -0.05795 -0.05825 1.62671 A30 1.42578 -0.00213 0.00000 -0.06953 -0.06905 1.35673 A31 1.37574 -0.00204 0.00000 0.01317 0.01301 1.38875 A32 1.62054 -0.00217 0.00000 0.00411 0.00428 1.62482 A33 1.78061 0.00081 0.00000 0.01020 0.01045 1.79106 A34 1.16086 0.00334 0.00000 0.06801 0.06859 1.22945 A35 1.94314 -0.00222 0.00000 -0.02880 -0.02960 1.91354 A36 1.80788 0.00045 0.00000 -0.01752 -0.01747 1.79041 A37 1.92289 -0.00173 0.00000 -0.00362 -0.00365 1.91924 A38 1.19497 0.00332 0.00000 0.00121 0.00113 1.19610 A39 1.93794 -0.00099 0.00000 -0.00628 -0.00622 1.93172 A40 1.60174 0.00265 0.00000 -0.00848 -0.00829 1.59345 A41 1.63697 0.00143 0.00000 -0.01267 -0.01294 1.62403 A42 1.93888 -0.00152 0.00000 0.00168 0.00130 1.94018 A43 1.61245 0.00170 0.00000 0.01891 0.01942 1.63187 A44 1.53702 0.00362 0.00000 0.01686 0.01678 1.55380 D1 -0.27763 -0.00278 0.00000 -0.06075 -0.06097 -0.33860 D2 2.95771 -0.00232 0.00000 -0.04945 -0.04960 2.90811 D3 3.10686 -0.00115 0.00000 -0.00800 -0.00829 3.09857 D4 0.05901 -0.00068 0.00000 0.00330 0.00308 0.06209 D5 1.05037 0.00384 0.00000 0.07249 0.07157 1.12194 D6 1.56268 0.00286 0.00000 0.05726 0.05746 1.62014 D7 -2.32044 0.00221 0.00000 0.02217 0.02110 -2.29934 D8 -1.80813 0.00123 0.00000 0.00694 0.00699 -1.80114 D9 0.00755 -0.00019 0.00000 -0.00278 -0.00261 0.00494 D10 -3.04109 0.00050 0.00000 0.00335 0.00346 -3.03763 D11 3.05641 -0.00067 0.00000 -0.01407 -0.01398 3.04243 D12 0.00778 0.00003 0.00000 -0.00794 -0.00792 -0.00014 D13 -3.13338 0.00143 0.00000 0.02934 0.02925 -3.10413 D14 0.29631 0.00319 0.00000 0.00129 0.00128 0.29759 D15 -0.08545 0.00075 0.00000 0.02311 0.02309 -0.06236 D16 -2.93894 0.00251 0.00000 -0.00493 -0.00488 -2.94382 D17 -1.60030 -0.00304 0.00000 0.02052 0.02040 -1.57990 D18 -1.08231 -0.00419 0.00000 0.01378 0.01364 -1.06867 D19 1.81046 -0.00113 0.00000 -0.00543 -0.00550 1.80496 D20 2.32844 -0.00228 0.00000 -0.01218 -0.01225 2.31619 D21 2.63019 -0.00337 0.00000 -0.01120 -0.01123 2.61895 D22 -0.05566 0.00058 0.00000 0.02945 0.02924 -0.02642 D23 0.03216 0.00006 0.00000 -0.03898 -0.03912 -0.00696 D24 -2.65369 0.00401 0.00000 0.00167 0.00135 -2.65234 D25 -2.05609 -0.00058 0.00000 -0.03166 -0.03133 -2.08742 D26 -3.04538 -0.00308 0.00000 -0.03350 -0.03303 -3.07841 D27 -0.33053 -0.00336 0.00000 -0.08945 -0.08848 -0.41901 D28 1.96696 0.00025 0.00000 0.00493 0.00465 1.97161 D29 -2.25503 0.00018 0.00000 0.00249 0.00246 -2.25257 D30 -0.37365 0.00140 0.00000 0.00892 0.00850 -0.36515 D31 -2.04221 0.00061 0.00000 -0.00226 -0.00259 -2.04480 D32 0.30432 -0.00082 0.00000 -0.00996 -0.01010 0.29423 D33 2.17256 0.00122 0.00000 -0.00649 -0.00598 2.16658 D34 2.00008 0.00133 0.00000 0.00378 0.00319 2.00327 D35 0.32746 0.00367 0.00000 -0.01388 -0.01366 0.31380 D36 2.96776 0.00446 0.00000 0.01375 0.01389 2.98165 D37 0.93827 0.00167 0.00000 0.02611 0.02653 0.96479 D38 -2.10959 0.00213 0.00000 0.03742 0.03790 -2.07168 D39 -0.84515 -0.00089 0.00000 -0.00933 -0.00981 -0.85496 D40 1.29261 -0.00121 0.00000 -0.00564 -0.00603 1.28658 D41 -2.97809 -0.00134 0.00000 -0.00823 -0.00855 -2.98664 D42 1.25803 -0.00045 0.00000 -0.01543 -0.01544 1.24259 D43 -2.88739 -0.00077 0.00000 -0.01174 -0.01166 -2.89905 D44 -0.87491 -0.00089 0.00000 -0.01433 -0.01418 -0.88909 D45 -3.12365 0.00090 0.00000 0.00921 0.00884 -3.11481 D46 -0.98589 0.00058 0.00000 0.01290 0.01262 -0.97327 D47 1.02659 0.00046 0.00000 0.01031 0.01010 1.03670 D48 -0.97864 -0.00117 0.00000 0.01164 0.01166 -0.96699 D49 2.06929 -0.00185 0.00000 0.00541 0.00550 2.07479 D50 0.83619 0.00078 0.00000 0.00136 0.00144 0.83763 D51 2.96233 0.00136 0.00000 0.00526 0.00504 2.96737 D52 -1.29979 0.00077 0.00000 0.00425 0.00386 -1.29593 D53 3.10200 -0.00122 0.00000 -0.00882 -0.00854 3.09347 D54 -1.05504 -0.00063 0.00000 -0.00491 -0.00493 -1.05998 D55 0.96602 -0.00122 0.00000 -0.00593 -0.00611 0.95992 D56 -1.31093 0.00120 0.00000 -0.00101 -0.00071 -1.31164 D57 0.81520 0.00179 0.00000 0.00289 0.00290 0.81810 D58 2.83627 0.00120 0.00000 0.00187 0.00172 2.83799 D59 0.00843 -0.00011 0.00000 0.00083 0.00108 0.00951 D60 -1.83091 -0.00089 0.00000 -0.02138 -0.02143 -1.85234 D61 1.76642 0.00306 0.00000 0.01927 0.01905 1.78547 D62 -1.81365 -0.00260 0.00000 0.01102 0.01127 -1.80238 D63 1.87151 0.00084 0.00000 -0.01676 -0.01661 1.85489 Item Value Threshold Converged? Maximum Force 0.013744 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.103534 0.001800 NO RMS Displacement 0.017224 0.001200 NO Predicted change in Energy=-6.070999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192569 2.790930 -0.063756 2 6 0 1.185151 2.820101 0.014601 3 6 0 1.941415 1.648056 -0.001010 4 6 0 1.357397 0.403513 -0.100812 5 6 0 0.045725 0.399584 1.468930 6 6 0 -0.701010 1.569903 1.486807 7 1 0 -0.742226 1.918834 -0.446860 8 1 0 -0.776866 3.718014 -0.009951 9 1 0 1.700085 3.777854 0.191389 10 1 0 3.028543 1.721974 0.164144 11 1 0 1.975622 -0.504384 -0.075360 12 1 0 0.328609 0.211663 -0.436727 13 1 0 -0.421959 -0.531745 1.108354 14 1 0 0.845974 0.272626 2.213602 15 1 0 -0.473977 2.331043 2.248948 16 1 0 -1.741212 1.568773 1.120193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380254 0.000000 3 C 2.421566 1.394944 0.000000 4 C 2.846669 2.425466 1.378377 0.000000 5 C 2.850341 3.045039 2.704264 2.045626 0.000000 6 C 2.038053 2.699627 3.033499 2.849217 1.388374 7 H 1.099747 2.177157 2.733867 2.612348 2.568899 8 H 1.097171 2.157860 3.416702 3.943253 3.725014 9 H 2.149711 1.101682 2.152045 3.404261 3.972622 10 H 3.401495 2.150893 1.102084 2.145058 3.514027 11 H 3.944652 3.418353 2.153995 1.098694 2.631823 12 H 2.657697 2.782321 2.203228 1.099113 1.935682 13 H 3.530811 3.874786 3.401141 2.345826 1.102777 14 H 3.550604 3.382348 2.827775 2.373857 1.100478 15 H 2.374717 2.825630 3.370890 3.548333 2.146870 16 H 2.300804 3.369236 3.850340 3.528464 2.163739 6 7 8 9 10 6 C 0.000000 7 H 1.965329 0.000000 8 H 2.619240 1.851794 0.000000 9 H 3.509760 3.134997 2.485841 0.000000 10 H 3.960067 3.825021 4.300654 2.447894 0.000000 11 H 3.729262 3.660150 5.040745 4.299376 2.474404 12 H 2.570003 2.015248 3.701177 3.872105 3.151465 13 H 2.153606 2.920034 4.408743 4.890454 4.228091 14 H 2.145768 3.508624 4.410045 4.135877 3.326335 15 H 1.100789 2.740302 2.667968 3.324659 4.121289 16 H 1.102917 1.891077 2.612743 4.193476 4.867039 11 12 13 14 15 11 H 0.000000 12 H 1.831928 0.000000 13 H 2.674009 1.871706 0.000000 14 H 2.668183 2.701042 1.864468 0.000000 15 H 4.409375 3.514081 3.082079 2.445526 0.000000 16 H 4.420654 2.924023 2.480472 3.093391 1.860383 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366350 -1.416151 0.471832 2 6 0 1.295979 -0.676283 -0.230653 3 6 0 1.267455 0.718368 -0.232312 4 6 0 0.317650 1.430099 0.468569 5 6 0 -1.436218 0.667827 -0.257706 6 6 0 -1.403112 -0.720146 -0.261818 7 1 0 -0.229160 -0.988229 1.291401 8 1 0 0.376386 -2.512546 0.431802 9 1 0 2.018912 -1.189907 -0.884305 10 1 0 1.970122 1.257498 -0.888197 11 1 0 0.297977 2.527578 0.420811 12 1 0 -0.309657 1.025346 1.275235 13 1 0 -2.015243 1.190016 0.522144 14 1 0 -1.339582 1.200965 -1.215556 15 1 0 -1.287997 -1.244005 -1.223096 16 1 0 -1.930383 -1.289004 0.522281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4808100 3.9694518 2.4507186 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0302768922 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.134331422790 A.U. after 15 cycles Convg = 0.4279D-08 -V/T = 1.0026 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.95D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.85D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.06D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.84D-04 Max=9.48D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.70D-04 Max=1.92D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.28D-05 Max=3.15D-04 LinEq1: Iter= 6 NonCon= 51 RMS=7.50D-06 Max=6.65D-05 LinEq1: Iter= 7 NonCon= 51 RMS=9.29D-07 Max=8.08D-06 LinEq1: Iter= 8 NonCon= 16 RMS=1.68D-07 Max=1.31D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.19D-08 Max=1.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.25D-09 Max=1.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000571381 -0.003797936 0.002077546 2 6 0.002497685 0.001272193 -0.002085780 3 6 0.001695811 0.002445906 -0.003770728 4 6 -0.002505333 -0.004413623 0.003991696 5 6 -0.000336943 -0.003581788 0.020206227 6 6 -0.003678488 0.004292985 0.018083310 7 1 0.002327214 0.005922402 -0.028062395 8 1 -0.000090848 -0.000238682 0.003655856 9 1 -0.000098565 0.000091258 -0.000131828 10 1 0.000084443 -0.000126350 -0.000489058 11 1 0.000720857 0.000461602 0.004158792 12 1 0.005613064 0.003740797 -0.030324434 13 1 -0.001951921 -0.001981989 0.005489007 14 1 0.000091383 -0.001386404 0.000199627 15 1 -0.000690258 0.000581309 0.000116853 16 1 -0.003106719 -0.003281677 0.006885311 ------------------------------------------------------------------- Cartesian Forces: Max 0.030324434 RMS 0.007650645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011707673 RMS 0.002459001 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08176 -0.00031 0.00111 0.00782 0.01030 Eigenvalues --- 0.01136 0.01233 0.01322 0.01452 0.01874 Eigenvalues --- 0.02046 0.02100 0.02269 0.02310 0.02343 Eigenvalues --- 0.02614 0.02638 0.03346 0.03509 0.04380 Eigenvalues --- 0.04504 0.04829 0.04929 0.06366 0.08065 Eigenvalues --- 0.11573 0.11721 0.13867 0.27001 0.28047 Eigenvalues --- 0.34246 0.34320 0.34570 0.35373 0.35950 Eigenvalues --- 0.36369 0.36606 0.37130 0.41677 0.52249 Eigenvalues --- 0.57791 0.637411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R19 R20 A30 A31 D36 1 0.48061 0.47031 0.19210 0.18957 -0.15438 D26 R10 D1 D14 A34 1 0.15106 -0.14963 0.14919 -0.14530 -0.14370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03819 -0.11683 0.00120 -0.08176 2 R2 0.04555 0.01044 0.00084 -0.00031 3 R3 0.00072 -0.00016 0.00022 0.00111 4 R4 -0.07924 0.12779 -0.00042 0.00782 5 R5 0.00151 0.00164 0.00084 0.01030 6 R6 0.02672 -0.11560 0.01873 0.01136 7 R7 0.00167 0.00146 0.00126 0.01233 8 R8 0.00133 0.00041 -0.00005 0.01322 9 R9 -0.00544 0.01282 0.00367 0.01452 10 R10 0.06394 -0.14963 0.00001 0.01874 11 R11 -0.06893 0.04071 0.00045 0.02046 12 R12 -0.07552 0.11683 -0.00010 0.02100 13 R13 0.00297 -0.00664 -0.00678 0.02269 14 R14 0.00205 -0.00548 0.00463 0.02310 15 R15 -0.07228 0.11877 -0.00068 0.02343 16 R16 -0.01449 0.03389 -0.00331 0.02614 17 R17 0.00217 -0.00550 -0.00125 0.02638 18 R18 0.00303 -0.00766 -0.00685 0.03346 19 R19 -0.44212 0.48061 0.00042 0.03509 20 R20 -0.44646 0.47031 0.00099 0.04380 21 A1 -0.06684 -0.00585 0.00191 0.04504 22 A2 0.01184 0.02027 -0.01191 0.04829 23 A3 0.02916 0.01421 -0.00630 0.04929 24 A4 0.00767 0.02452 0.00085 0.06366 25 A5 -0.02180 0.01813 -0.00760 0.08065 26 A6 0.01114 -0.03993 -0.00169 0.11573 27 A7 -0.00126 0.02282 -0.00048 0.11721 28 A8 0.01481 -0.03937 0.00035 0.13867 29 A9 -0.01580 0.01904 0.00040 0.27001 30 A10 0.01977 0.02083 0.00044 0.28047 31 A11 0.03192 -0.00995 0.00029 0.34246 32 A12 -0.07224 0.01196 -0.00001 0.34320 33 A13 -0.03937 0.03524 -0.00116 0.34570 34 A14 0.00565 0.02879 0.00015 0.35373 35 A15 0.00522 -0.00585 0.00000 0.35950 36 A16 -0.02656 -0.00346 -0.00071 0.36369 37 A17 0.09836 -0.06373 -0.00045 0.36606 38 A18 -0.01459 -0.02406 0.00004 0.37130 39 A19 0.09393 -0.10901 0.00381 0.41677 40 A20 -0.02320 -0.00179 -0.00249 0.52249 41 A21 -0.00303 0.02982 -0.00024 0.57791 42 A22 -0.00678 0.03363 0.00014 0.63741 43 A23 -0.00473 -0.00489 0.000001000.00000 44 A24 0.11917 -0.10727 0.000001000.00000 45 A25 -0.02699 -0.03002 0.000001000.00000 46 A26 0.10937 -0.06360 0.000001000.00000 47 A27 -0.02973 -0.00198 0.000001000.00000 48 A28 -0.02916 -0.00356 0.000001000.00000 49 A29 -0.12339 0.13744 0.000001000.00000 50 A30 -0.20219 0.19210 0.000001000.00000 51 A31 -0.19678 0.18957 0.000001000.00000 52 A32 -0.15907 0.13343 0.000001000.00000 53 A33 -0.10652 0.01210 0.000001000.00000 54 A34 0.14463 -0.14370 0.000001000.00000 55 A35 0.06014 0.01492 0.000001000.00000 56 A36 -0.09898 0.01635 0.000001000.00000 57 A37 0.04952 0.01364 0.000001000.00000 58 A38 0.14907 -0.13941 0.000001000.00000 59 A39 0.02081 -0.01208 0.000001000.00000 60 A40 0.03163 -0.05726 0.000001000.00000 61 A41 0.05999 -0.05997 0.000001000.00000 62 A42 0.04101 -0.01000 0.000001000.00000 63 A43 0.05964 -0.05962 0.000001000.00000 64 A44 -0.02503 -0.06092 0.000001000.00000 65 D1 -0.06841 0.14919 0.000001000.00000 66 D2 -0.03549 0.12104 0.000001000.00000 67 D3 0.03316 0.02869 0.000001000.00000 68 D4 0.06609 0.00055 0.000001000.00000 69 D5 -0.01485 -0.04502 0.000001000.00000 70 D6 -0.01982 -0.07194 0.000001000.00000 71 D7 -0.11252 0.07020 0.000001000.00000 72 D8 -0.11750 0.04329 0.000001000.00000 73 D9 0.01121 -0.00206 0.000001000.00000 74 D10 0.03858 -0.03238 0.000001000.00000 75 D11 -0.02332 0.02916 0.000001000.00000 76 D12 0.00404 -0.00116 0.000001000.00000 77 D13 -0.05699 -0.03056 0.000001000.00000 78 D14 0.05482 -0.14530 0.000001000.00000 79 D15 -0.08288 -0.00321 0.000001000.00000 80 D16 0.02893 -0.11795 0.000001000.00000 81 D17 0.03478 0.07299 0.000001000.00000 82 D18 0.04227 0.04632 0.000001000.00000 83 D19 0.12858 -0.03578 0.000001000.00000 84 D20 0.13606 -0.06245 0.000001000.00000 85 D21 -0.13909 0.13024 0.000001000.00000 86 D22 -0.04415 -0.00219 0.000001000.00000 87 D23 -0.01309 0.00030 0.000001000.00000 88 D24 0.08185 -0.13213 0.000001000.00000 89 D25 -0.18956 0.11556 0.000001000.00000 90 D26 -0.19991 0.15106 0.000001000.00000 91 D27 -0.08283 -0.04286 0.000001000.00000 92 D28 -0.00285 -0.02380 0.000001000.00000 93 D29 -0.03193 0.00267 0.000001000.00000 94 D30 -0.08405 0.00505 0.000001000.00000 95 D31 -0.10194 0.02700 0.000001000.00000 96 D32 -0.01774 -0.00481 0.000001000.00000 97 D33 -0.09041 -0.00832 0.000001000.00000 98 D34 0.08671 -0.10878 0.000001000.00000 99 D35 -0.04882 0.04786 0.000001000.00000 100 D36 0.07555 -0.15438 0.000001000.00000 101 D37 0.03565 -0.01430 0.000001000.00000 102 D38 0.06858 -0.04244 0.000001000.00000 103 D39 -0.03969 0.02999 0.000001000.00000 104 D40 -0.00013 0.03039 0.000001000.00000 105 D41 -0.03024 0.02259 0.000001000.00000 106 D42 -0.07322 0.01285 0.000001000.00000 107 D43 -0.03366 0.01324 0.000001000.00000 108 D44 -0.06377 0.00545 0.000001000.00000 109 D45 -0.02027 -0.01111 0.000001000.00000 110 D46 0.01929 -0.01071 0.000001000.00000 111 D47 -0.01082 -0.01850 0.000001000.00000 112 D48 -0.06172 0.01446 0.000001000.00000 113 D49 -0.08762 0.04182 0.000001000.00000 114 D50 0.05858 -0.03508 0.000001000.00000 115 D51 0.03525 -0.02577 0.000001000.00000 116 D52 0.01726 -0.03463 0.000001000.00000 117 D53 0.04708 0.00885 0.000001000.00000 118 D54 0.02375 0.01816 0.000001000.00000 119 D55 0.00575 0.00930 0.000001000.00000 120 D56 -0.00924 -0.01772 0.000001000.00000 121 D57 -0.03257 -0.00841 0.000001000.00000 122 D58 -0.05057 -0.01727 0.000001000.00000 123 D59 -0.00351 0.00261 0.000001000.00000 124 D60 -0.10602 0.06852 0.000001000.00000 125 D61 -0.01108 -0.06391 0.000001000.00000 126 D62 -0.03658 0.06433 0.000001000.00000 127 D63 0.08942 -0.06561 0.000001000.00000 RFO step: Lambda0=1.750139552D-05 Lambda=-1.85451043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.01679488 RMS(Int)= 0.00065849 Iteration 2 RMS(Cart)= 0.00041457 RMS(Int)= 0.00038693 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00038693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60830 0.00106 0.00000 -0.00459 -0.00441 2.60389 R2 2.07822 0.00037 0.00000 -0.00136 -0.00159 2.07663 R3 2.07335 0.00003 0.00000 -0.00086 -0.00086 2.07249 R4 2.63606 -0.00228 0.00000 0.00064 0.00085 2.63691 R5 2.08188 0.00001 0.00000 0.00046 0.00046 2.08234 R6 2.60476 0.00138 0.00000 0.00422 0.00426 2.60901 R7 2.08264 0.00000 0.00000 -0.00040 -0.00040 2.08223 R8 2.07623 0.00012 0.00000 0.00107 0.00107 2.07730 R9 2.07702 0.00086 0.00000 0.00061 0.00145 2.07847 R10 2.62365 0.00054 0.00000 -0.00160 -0.00201 2.62164 R11 4.85452 0.00843 0.00000 0.05894 0.05859 4.91311 R12 3.65791 0.01171 0.00000 0.09004 0.09018 3.74809 R13 2.08395 0.00071 0.00000 0.00118 0.00118 2.08512 R14 2.07960 0.00036 0.00000 0.00184 0.00184 2.08144 R15 3.71393 0.01137 0.00000 0.06186 0.06218 3.77611 R16 4.85660 0.00872 0.00000 0.05809 0.05817 4.91477 R17 2.08019 0.00034 0.00000 -0.00196 -0.00196 2.07823 R18 2.08421 0.00064 0.00000 -0.00310 -0.00310 2.08111 R19 3.85136 0.00572 0.00000 0.09367 0.09385 3.94521 R20 3.86567 0.00628 0.00000 -0.05395 -0.05460 3.81107 A1 2.13580 0.00038 0.00000 0.00344 0.00298 2.13879 A2 2.10706 -0.00063 0.00000 0.00411 0.00403 2.11109 A3 2.00532 -0.00011 0.00000 0.00083 0.00082 2.00614 A4 2.12088 -0.00037 0.00000 0.00049 0.00034 2.12122 A5 2.08752 0.00006 0.00000 0.00040 0.00048 2.08800 A6 2.07012 0.00026 0.00000 -0.00114 -0.00108 2.06904 A7 2.12908 -0.00026 0.00000 -0.00154 -0.00186 2.12723 A8 2.06776 0.00021 0.00000 0.00055 0.00068 2.06844 A9 2.08215 -0.00001 0.00000 -0.00002 0.00009 2.08224 A10 2.10136 -0.00076 0.00000 -0.00580 -0.00587 2.09549 A11 2.18502 -0.00037 0.00000 -0.00929 -0.01142 2.17360 A12 1.97092 0.00080 0.00000 0.00298 0.00368 1.97459 A13 2.08059 -0.00024 0.00000 -0.00437 -0.00437 2.07622 A14 2.07105 -0.00014 0.00000 -0.00437 -0.00452 2.06653 A15 0.88672 -0.00246 0.00000 -0.01326 -0.01332 0.87341 A16 1.69666 0.00088 0.00000 0.00913 0.00909 1.70575 A17 2.49132 -0.00038 0.00000 0.00511 0.00510 2.49642 A18 1.22185 0.00303 0.00000 0.01618 0.01672 1.23856 A19 2.15162 0.00022 0.00000 0.02162 0.02110 2.17272 A20 2.01775 -0.00069 0.00000 -0.00578 -0.00605 2.01170 A21 2.07241 -0.00046 0.00000 0.00513 0.00543 2.07784 A22 2.09685 -0.00060 0.00000 0.00719 0.00680 2.10364 A23 0.88387 -0.00248 0.00000 -0.01176 -0.01195 0.87192 A24 2.16853 0.00037 0.00000 -0.02947 -0.02964 2.13889 A25 1.21680 0.00346 0.00000 -0.00336 -0.00328 1.21353 A26 2.49976 -0.00046 0.00000 -0.01305 -0.01422 2.48554 A27 1.69967 0.00080 0.00000 -0.01056 -0.01044 1.68923 A28 2.01017 -0.00025 0.00000 0.00313 0.00266 2.01283 A29 1.62671 -0.00246 0.00000 0.00854 0.00873 1.63544 A30 1.35673 -0.00208 0.00000 0.02122 0.02116 1.37789 A31 1.38875 -0.00206 0.00000 -0.06758 -0.06725 1.32151 A32 1.62482 -0.00202 0.00000 -0.05214 -0.05262 1.57221 A33 1.79106 0.00057 0.00000 -0.01805 -0.01786 1.77320 A34 1.22945 0.00317 0.00000 -0.00859 -0.00863 1.22083 A35 1.91354 -0.00202 0.00000 -0.00101 -0.00102 1.91252 A36 1.79041 0.00024 0.00000 0.01073 0.01126 1.80167 A37 1.91924 -0.00155 0.00000 -0.02594 -0.02682 1.89242 A38 1.19610 0.00305 0.00000 0.06645 0.06713 1.26323 A39 1.93172 -0.00076 0.00000 0.00314 0.00268 1.93440 A40 1.59345 0.00196 0.00000 0.00837 0.00828 1.60173 A41 1.62403 0.00096 0.00000 0.01744 0.01797 1.64200 A42 1.94018 -0.00124 0.00000 -0.00714 -0.00709 1.93309 A43 1.63187 0.00133 0.00000 -0.01694 -0.01717 1.61470 A44 1.55380 0.00280 0.00000 -0.00836 -0.00826 1.54554 D1 -0.33860 -0.00264 0.00000 0.00934 0.00937 -0.32923 D2 2.90811 -0.00215 0.00000 0.01235 0.01229 2.92039 D3 3.09857 -0.00113 0.00000 -0.02535 -0.02523 3.07333 D4 0.06209 -0.00064 0.00000 -0.02234 -0.02232 0.03977 D5 1.12194 0.00325 0.00000 -0.02511 -0.02487 1.09707 D6 1.62014 0.00253 0.00000 -0.02858 -0.02840 1.59174 D7 -2.29934 0.00174 0.00000 0.00819 0.00830 -2.29105 D8 -1.80114 0.00101 0.00000 0.00473 0.00477 -1.79637 D9 0.00494 -0.00014 0.00000 -0.00029 -0.00054 0.00439 D10 -3.03763 0.00051 0.00000 0.01162 0.01149 -3.02614 D11 3.04243 -0.00063 0.00000 -0.00318 -0.00334 3.03909 D12 -0.00014 0.00002 0.00000 0.00873 0.00869 0.00856 D13 -3.10413 0.00138 0.00000 0.00476 0.00514 -3.09899 D14 0.29759 0.00292 0.00000 0.06411 0.06419 0.36179 D15 -0.06236 0.00074 0.00000 -0.00722 -0.00695 -0.06931 D16 -2.94382 0.00228 0.00000 0.05214 0.05210 -2.89172 D17 -1.57990 -0.00259 0.00000 -0.06399 -0.06380 -1.64370 D18 -1.06867 -0.00354 0.00000 -0.07667 -0.07565 -1.14432 D19 1.80496 -0.00096 0.00000 -0.00749 -0.00726 1.79769 D20 2.31619 -0.00191 0.00000 -0.02017 -0.01911 2.29708 D21 2.61895 -0.00246 0.00000 0.01039 0.01069 2.62964 D22 -0.02642 0.00053 0.00000 -0.02488 -0.02473 -0.05116 D23 -0.00696 -0.00001 0.00000 0.04252 0.04267 0.03570 D24 -2.65234 0.00298 0.00000 0.00724 0.00725 -2.64509 D25 -2.08742 -0.00069 0.00000 0.00916 0.00982 -2.07760 D26 -3.07841 -0.00251 0.00000 0.00427 0.00421 -3.07420 D27 -0.41901 -0.00309 0.00000 0.02787 0.02765 -0.39136 D28 1.97161 0.00030 0.00000 0.01131 0.01154 1.98315 D29 -2.25257 0.00035 0.00000 0.01854 0.01801 -2.23456 D30 -0.36515 0.00122 0.00000 0.01718 0.01731 -0.34785 D31 -2.04480 0.00041 0.00000 0.00399 0.00436 -2.04044 D32 0.29423 -0.00076 0.00000 -0.00059 -0.00025 0.29398 D33 2.16658 0.00093 0.00000 0.00639 0.00649 2.17307 D34 2.00327 0.00131 0.00000 0.03917 0.03894 2.04221 D35 0.31380 0.00343 0.00000 0.09818 0.09714 0.41094 D36 2.98165 0.00379 0.00000 0.03725 0.03694 3.01859 D37 0.96479 0.00148 0.00000 -0.01140 -0.01146 0.95333 D38 -2.07168 0.00197 0.00000 -0.00839 -0.00854 -2.08022 D39 -0.85496 -0.00083 0.00000 0.00097 0.00090 -0.85406 D40 1.28658 -0.00107 0.00000 -0.00404 -0.00361 1.28297 D41 -2.98664 -0.00115 0.00000 -0.00158 -0.00137 -2.98801 D42 1.24259 -0.00042 0.00000 0.00924 0.00896 1.25155 D43 -2.89905 -0.00066 0.00000 0.00423 0.00445 -2.89460 D44 -0.88909 -0.00074 0.00000 0.00669 0.00669 -0.88240 D45 -3.11481 0.00075 0.00000 0.00825 0.00798 -3.10683 D46 -0.97327 0.00051 0.00000 0.00324 0.00347 -0.96980 D47 1.03670 0.00043 0.00000 0.00571 0.00572 1.04241 D48 -0.96699 -0.00097 0.00000 -0.02428 -0.02457 -0.99156 D49 2.07479 -0.00161 0.00000 -0.03625 -0.03666 2.03812 D50 0.83763 0.00066 0.00000 0.00988 0.01035 0.84797 D51 2.96737 0.00109 0.00000 0.00974 0.01009 2.97746 D52 -1.29593 0.00058 0.00000 0.00542 0.00577 -1.29015 D53 3.09347 -0.00102 0.00000 -0.00535 -0.00502 3.08845 D54 -1.05998 -0.00059 0.00000 -0.00549 -0.00527 -1.06525 D55 0.95992 -0.00110 0.00000 -0.00981 -0.00960 0.95032 D56 -1.31164 0.00110 0.00000 0.02269 0.02263 -1.28901 D57 0.81810 0.00153 0.00000 0.02255 0.02238 0.84048 D58 2.83799 0.00103 0.00000 0.01823 0.01805 2.85605 D59 0.00951 -0.00005 0.00000 -0.00284 -0.00304 0.00648 D60 -1.85234 -0.00064 0.00000 0.02075 0.02061 -1.83173 D61 1.78547 0.00236 0.00000 -0.01453 -0.01481 1.77066 D62 -1.80238 -0.00188 0.00000 -0.01319 -0.01296 -1.81534 D63 1.85489 0.00057 0.00000 0.01893 0.01902 1.87391 Item Value Threshold Converged? Maximum Force 0.011708 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.096898 0.001800 NO RMS Displacement 0.016895 0.001200 NO Predicted change in Energy=-4.448627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190926 2.807173 -0.087028 2 6 0 1.183890 2.827593 0.003095 3 6 0 1.932791 1.650196 0.004421 4 6 0 1.338198 0.407691 -0.089303 5 6 0 0.059887 0.388983 1.470433 6 6 0 -0.697062 1.551167 1.501946 7 1 0 -0.746092 1.934610 -0.458540 8 1 0 -0.774271 3.733692 -0.023347 9 1 0 1.704260 3.782872 0.178865 10 1 0 3.016993 1.716653 0.189378 11 1 0 1.953651 -0.502051 -0.045103 12 1 0 0.329033 0.227791 -0.488003 13 1 0 -0.409953 -0.545220 1.118287 14 1 0 0.854992 0.261041 2.221855 15 1 0 -0.461061 2.322077 2.249911 16 1 0 -1.735626 1.552470 1.135625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377918 0.000000 3 C 2.420151 1.395392 0.000000 4 C 2.845301 2.426576 1.380631 0.000000 5 C 2.887254 3.059949 2.692141 2.016731 0.000000 6 C 2.087718 2.722830 3.027956 2.825224 1.387313 7 H 1.098908 2.176088 2.733430 2.609996 2.599904 8 H 1.096715 2.157802 3.416125 3.940704 3.756897 9 H 2.148119 1.101924 2.151968 3.405549 3.986302 10 H 3.399467 2.151547 1.101871 2.146951 3.485440 11 H 3.943594 3.417805 2.152918 1.099258 2.584015 12 H 2.661645 2.780456 2.199490 1.099882 1.983404 13 H 3.569215 3.893566 3.398382 2.328593 1.103399 14 H 3.592725 3.408557 2.829915 2.365681 1.101452 15 H 2.401994 2.830122 3.350251 3.517688 2.148448 16 H 2.335649 3.381144 3.840111 3.501336 2.165563 6 7 8 9 10 6 C 0.000000 7 H 1.998233 0.000000 8 H 2.663812 1.851184 0.000000 9 H 3.535167 3.134738 2.487252 0.000000 10 H 3.942643 3.824672 4.299695 2.447987 0.000000 11 H 3.692607 3.660172 5.038209 4.298014 2.471503 12 H 2.600787 2.017423 3.704663 3.869699 3.146536 13 H 2.150456 2.957859 4.443550 4.907626 4.209858 14 H 2.142794 3.542431 4.444629 4.159130 3.305151 15 H 1.099750 2.750832 2.694152 3.333433 4.087689 16 H 1.101275 1.914829 2.650499 4.209857 4.848683 11 12 13 14 15 11 H 0.000000 12 H 1.835269 0.000000 13 H 2.634761 1.929718 0.000000 14 H 2.632197 2.760628 1.862258 0.000000 15 H 4.367336 3.536447 3.082949 2.445537 0.000000 16 H 4.384739 2.941727 2.481534 3.091761 1.859689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641062 -1.338302 0.471776 2 6 0 1.404831 -0.436067 -0.236241 3 6 0 1.110633 0.927959 -0.235822 4 6 0 0.045816 1.444036 0.475496 5 6 0 -1.533033 0.419552 -0.248985 6 6 0 -1.270287 -0.942506 -0.268938 7 1 0 -0.025061 -1.034215 1.291171 8 1 0 0.841830 -2.414949 0.414269 9 1 0 2.205405 -0.801896 -0.899179 10 1 0 1.683908 1.589892 -0.904642 11 1 0 -0.182947 2.517931 0.422733 12 1 0 -0.441067 0.939593 1.322975 13 1 0 -2.197963 0.823979 0.533189 14 1 0 -1.547491 0.964436 -1.206111 15 1 0 -1.051521 -1.430160 -1.230076 16 1 0 -1.679233 -1.602640 0.511955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819069 3.9401566 2.4465834 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9043876497 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.129905539948 A.U. after 15 cycles Convg = 0.2039D-08 -V/T = 1.0025 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.95D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.45D-03 Max=3.58D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.02D-03 Max=1.04D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.51D-04 Max=2.08D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.03D-05 Max=4.93D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.13D-05 Max=1.22D-04 LinEq1: Iter= 7 NonCon= 50 RMS=1.73D-06 Max=1.15D-05 LinEq1: Iter= 8 NonCon= 18 RMS=2.20D-07 Max=2.01D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.53D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.47D-09 Max=1.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001162720 -0.003428893 0.002858174 2 6 0.002120912 0.001044810 -0.001845394 3 6 0.001801637 0.001897047 -0.003218461 4 6 -0.003527476 -0.003715158 0.003629486 5 6 -0.000124838 -0.003645205 0.018189607 6 6 -0.002963854 0.003862816 0.016112679 7 1 0.001904231 0.005284599 -0.025080530 8 1 -0.000025473 -0.000167691 0.003261365 9 1 -0.000079335 0.000064064 -0.000143827 10 1 0.000074594 -0.000089092 -0.000457978 11 1 0.000490415 0.000367538 0.003616655 12 1 0.005648216 0.003318597 -0.026454817 13 1 -0.001439397 -0.001652008 0.004383056 14 1 0.000421523 -0.001158458 -0.000182002 15 1 -0.000577762 0.000796786 -0.000168602 16 1 -0.002560673 -0.002779750 0.005500591 ------------------------------------------------------------------- Cartesian Forces: Max 0.026454817 RMS 0.006790345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010148459 RMS 0.002127158 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.08000 0.00070 0.00119 0.00783 0.01033 Eigenvalues --- 0.01143 0.01240 0.01285 0.01452 0.01880 Eigenvalues --- 0.02023 0.02137 0.02257 0.02275 0.02339 Eigenvalues --- 0.02614 0.02620 0.03319 0.03513 0.04362 Eigenvalues --- 0.04467 0.04738 0.04915 0.06102 0.07925 Eigenvalues --- 0.11572 0.11703 0.13844 0.27089 0.28327 Eigenvalues --- 0.34232 0.34449 0.34663 0.35379 0.35943 Eigenvalues --- 0.36342 0.36630 0.37178 0.41896 0.52389 Eigenvalues --- 0.57731 0.637411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D14 1 0.50445 0.44691 0.19640 0.17940 -0.15464 D36 D26 R10 A38 D1 1 -0.15313 0.14980 -0.14784 -0.14746 0.14314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03738 -0.11161 0.00063 -0.08000 2 R2 0.04405 0.01109 -0.00112 0.00070 3 R3 0.00054 0.00097 -0.00048 0.00119 4 R4 -0.07909 0.12672 -0.00024 0.00783 5 R5 0.00161 0.00131 0.00065 0.01033 6 R6 0.02779 -0.11920 0.01700 0.01143 7 R7 0.00159 0.00163 0.00376 0.01240 8 R8 0.00156 -0.00119 0.00175 0.01285 9 R9 0.00051 0.00780 0.00263 0.01452 10 R10 0.06422 -0.14784 0.00040 0.01880 11 R11 -0.05496 0.04076 -0.00113 0.02023 12 R12 -0.05787 0.13314 0.00037 0.02137 13 R13 0.00323 -0.00852 0.00557 0.02257 14 R14 0.00245 -0.00711 -0.00290 0.02275 15 R15 -0.05961 0.10879 -0.00232 0.02339 16 R16 -0.00301 0.03909 -0.00050 0.02614 17 R17 0.00176 -0.00340 -0.00362 0.02620 18 R18 0.00237 -0.00509 -0.00575 0.03319 19 R19 -0.42152 0.44691 0.00090 0.03513 20 R20 -0.46166 0.50445 0.00129 0.04362 21 A1 -0.06547 -0.00749 0.00069 0.04467 22 A2 0.01318 0.01776 0.00992 0.04738 23 A3 0.03099 0.01208 -0.00335 0.04915 24 A4 0.00824 0.02411 0.00119 0.06102 25 A5 -0.02196 0.01765 -0.00587 0.07925 26 A6 0.01059 -0.03895 -0.00132 0.11572 27 A7 -0.00124 0.02199 -0.00028 0.11703 28 A8 0.01443 -0.03907 -0.00031 0.13844 29 A9 -0.01605 0.01973 0.00030 0.27089 30 A10 0.01776 0.02343 0.00023 0.28327 31 A11 0.02785 -0.00308 0.00025 0.34232 32 A12 -0.07428 0.01288 0.00020 0.34449 33 A13 -0.03968 0.03931 -0.00094 0.34663 34 A14 0.00335 0.03171 0.00007 0.35379 35 A15 0.00338 -0.00828 0.00004 0.35943 36 A16 -0.02435 -0.00504 -0.00049 0.36342 37 A17 0.09899 -0.06220 -0.00041 0.36630 38 A18 -0.00906 -0.02644 -0.00005 0.37178 39 A19 0.09616 -0.10842 0.00337 0.41896 40 A20 -0.02698 0.00023 -0.00175 0.52389 41 A21 -0.00128 0.02735 0.00021 0.57731 42 A22 -0.00623 0.02912 0.00015 0.63741 43 A23 -0.00565 -0.00702 0.000001000.00000 44 A24 0.11550 -0.10234 0.000001000.00000 45 A25 -0.02761 -0.03077 0.000001000.00000 46 A26 0.10988 -0.06473 0.000001000.00000 47 A27 -0.02976 -0.00573 0.000001000.00000 48 A28 -0.02721 -0.00539 0.000001000.00000 49 A29 -0.12180 0.12954 0.000001000.00000 50 A30 -0.19766 0.17940 0.000001000.00000 51 A31 -0.20833 0.19640 0.000001000.00000 52 A32 -0.16921 0.13881 0.000001000.00000 53 A33 -0.11160 0.01631 0.000001000.00000 54 A34 0.14369 -0.13541 0.000001000.00000 55 A35 0.06002 0.01482 0.000001000.00000 56 A36 -0.09895 0.01112 0.000001000.00000 57 A37 0.04254 0.01201 0.000001000.00000 58 A38 0.16578 -0.14746 0.000001000.00000 59 A39 0.02058 -0.01910 0.000001000.00000 60 A40 0.03147 -0.05945 0.000001000.00000 61 A41 0.06574 -0.06060 0.000001000.00000 62 A42 0.03975 -0.00341 0.000001000.00000 63 A43 0.05935 -0.05880 0.000001000.00000 64 A44 -0.02647 -0.05825 0.000001000.00000 65 D1 -0.06780 0.14314 0.000001000.00000 66 D2 -0.03422 0.11486 0.000001000.00000 67 D3 0.02801 0.03593 0.000001000.00000 68 D4 0.06159 0.00766 0.000001000.00000 69 D5 -0.01828 -0.03520 0.000001000.00000 70 D6 -0.02445 -0.06258 0.000001000.00000 71 D7 -0.11018 0.06708 0.000001000.00000 72 D8 -0.11635 0.03970 0.000001000.00000 73 D9 0.01010 0.00109 0.000001000.00000 74 D10 0.04108 -0.02779 0.000001000.00000 75 D11 -0.02508 0.03242 0.000001000.00000 76 D12 0.00590 0.00353 0.000001000.00000 77 D13 -0.05481 -0.02139 0.000001000.00000 78 D14 0.07107 -0.15464 0.000001000.00000 79 D15 -0.08414 0.00409 0.000001000.00000 80 D16 0.04174 -0.12917 0.000001000.00000 81 D17 0.01994 0.08369 0.000001000.00000 82 D18 0.02987 0.05526 0.000001000.00000 83 D19 0.12469 -0.04344 0.000001000.00000 84 D20 0.13463 -0.07187 0.000001000.00000 85 D21 -0.13958 0.13180 0.000001000.00000 86 D22 -0.04781 0.00852 0.000001000.00000 87 D23 -0.00801 -0.00702 0.000001000.00000 88 D24 0.08376 -0.13030 0.000001000.00000 89 D25 -0.18431 0.11025 0.000001000.00000 90 D26 -0.19968 0.14980 0.000001000.00000 91 D27 -0.07525 -0.05231 0.000001000.00000 92 D28 0.00162 -0.02221 0.000001000.00000 93 D29 -0.02875 0.00703 0.000001000.00000 94 D30 -0.08053 0.00620 0.000001000.00000 95 D31 -0.09954 0.02669 0.000001000.00000 96 D32 -0.01999 -0.00205 0.000001000.00000 97 D33 -0.08966 -0.00619 0.000001000.00000 98 D34 0.09534 -0.10863 0.000001000.00000 99 D35 -0.02260 0.03582 0.000001000.00000 100 D36 0.08281 -0.15313 0.000001000.00000 101 D37 0.03357 -0.00786 0.000001000.00000 102 D38 0.06715 -0.03613 0.000001000.00000 103 D39 -0.04038 0.02877 0.000001000.00000 104 D40 -0.00185 0.03005 0.000001000.00000 105 D41 -0.03048 0.02293 0.000001000.00000 106 D42 -0.07311 0.01284 0.000001000.00000 107 D43 -0.03458 0.01412 0.000001000.00000 108 D44 -0.06321 0.00700 0.000001000.00000 109 D45 -0.01963 -0.01086 0.000001000.00000 110 D46 0.01891 -0.00959 0.000001000.00000 111 D47 -0.00972 -0.01670 0.000001000.00000 112 D48 -0.06857 0.01786 0.000001000.00000 113 D49 -0.09790 0.04334 0.000001000.00000 114 D50 0.06040 -0.03351 0.000001000.00000 115 D51 0.03695 -0.02316 0.000001000.00000 116 D52 0.01728 -0.03264 0.000001000.00000 117 D53 0.04514 0.00806 0.000001000.00000 118 D54 0.02169 0.01840 0.000001000.00000 119 D55 0.00202 0.00892 0.000001000.00000 120 D56 -0.00406 -0.01644 0.000001000.00000 121 D57 -0.02751 -0.00610 0.000001000.00000 122 D58 -0.04719 -0.01557 0.000001000.00000 123 D59 -0.00580 0.00311 0.000001000.00000 124 D60 -0.10733 0.06503 0.000001000.00000 125 D61 -0.01556 -0.05826 0.000001000.00000 126 D62 -0.03806 0.06988 0.000001000.00000 127 D63 0.09352 -0.06894 0.000001000.00000 RFO step: Lambda0=4.929107331D-06 Lambda=-1.59136809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.01516921 RMS(Int)= 0.00039301 Iteration 2 RMS(Cart)= 0.00031432 RMS(Int)= 0.00021703 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00021703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60389 0.00093 0.00000 0.00013 0.00012 2.60401 R2 2.07663 0.00032 0.00000 -0.00043 -0.00013 2.07651 R3 2.07249 0.00006 0.00000 0.00071 0.00071 2.07320 R4 2.63691 -0.00188 0.00000 0.00116 0.00108 2.63799 R5 2.08234 0.00000 0.00000 0.00002 0.00002 2.08236 R6 2.60901 0.00121 0.00000 -0.00049 -0.00056 2.60846 R7 2.08223 -0.00001 0.00000 0.00000 0.00000 2.08224 R8 2.07730 0.00012 0.00000 -0.00012 -0.00012 2.07718 R9 2.07847 0.00059 0.00000 -0.00042 -0.00023 2.07824 R10 2.62164 0.00078 0.00000 -0.00234 -0.00278 2.61886 R11 4.91311 0.00749 0.00000 0.09687 0.09696 5.01007 R12 3.74809 0.01015 0.00000 0.12644 0.12654 3.87463 R13 2.08512 0.00061 0.00000 -0.00156 -0.00156 2.08356 R14 2.08144 0.00031 0.00000 -0.00045 -0.00045 2.08099 R15 3.77611 0.00982 0.00000 0.12087 0.12090 3.89702 R16 4.91477 0.00781 0.00000 0.09912 0.09911 5.01389 R17 2.07823 0.00032 0.00000 0.00009 0.00009 2.07832 R18 2.08111 0.00058 0.00000 -0.00082 -0.00082 2.08029 R19 3.94521 0.00442 0.00000 0.02048 0.02046 3.96567 R20 3.81107 0.00497 0.00000 0.04149 0.04141 3.85248 A1 2.13879 0.00032 0.00000 -0.00066 -0.00121 2.13758 A2 2.11109 -0.00053 0.00000 -0.00274 -0.00296 2.10813 A3 2.00614 -0.00009 0.00000 -0.00105 -0.00050 2.00564 A4 2.12122 -0.00029 0.00000 -0.00027 -0.00053 2.12069 A5 2.08800 0.00006 0.00000 -0.00012 -0.00002 2.08798 A6 2.06904 0.00019 0.00000 -0.00060 -0.00051 2.06853 A7 2.12723 -0.00026 0.00000 -0.00177 -0.00209 2.12513 A8 2.06844 0.00016 0.00000 -0.00048 -0.00035 2.06809 A9 2.08224 0.00004 0.00000 0.00108 0.00121 2.08345 A10 2.09549 -0.00061 0.00000 -0.00082 -0.00102 2.09447 A11 2.17360 -0.00050 0.00000 -0.00995 -0.01037 2.16323 A12 1.97459 0.00074 0.00000 0.00652 0.00701 1.98160 A13 2.07622 -0.00016 0.00000 0.00446 0.00420 2.08042 A14 2.06653 -0.00008 0.00000 0.00291 0.00324 2.06977 A15 0.87341 -0.00205 0.00000 -0.01830 -0.01822 0.85518 A16 1.70575 0.00069 0.00000 -0.00158 -0.00155 1.70420 A17 2.49642 -0.00031 0.00000 -0.00821 -0.00864 2.48778 A18 1.23856 0.00252 0.00000 0.01053 0.01060 1.24916 A19 2.17272 0.00003 0.00000 -0.01340 -0.01366 2.15905 A20 2.01170 -0.00060 0.00000 -0.00203 -0.00213 2.00957 A21 2.07784 -0.00028 0.00000 0.00087 0.00117 2.07901 A22 2.10364 -0.00051 0.00000 -0.00145 -0.00167 2.10197 A23 0.87192 -0.00209 0.00000 -0.01839 -0.01828 0.85364 A24 2.13889 0.00023 0.00000 -0.00743 -0.00779 2.13111 A25 1.21353 0.00278 0.00000 0.01316 0.01333 1.22686 A26 2.48554 -0.00055 0.00000 -0.01096 -0.01125 2.47429 A27 1.68923 0.00069 0.00000 0.00162 0.00175 1.69098 A28 2.01283 -0.00015 0.00000 -0.00039 -0.00045 2.01238 A29 1.63544 -0.00229 0.00000 -0.04191 -0.04189 1.59355 A30 1.37789 -0.00210 0.00000 -0.04248 -0.04232 1.33556 A31 1.32151 -0.00193 0.00000 -0.03318 -0.03327 1.28824 A32 1.57221 -0.00191 0.00000 -0.03226 -0.03239 1.53981 A33 1.77320 0.00040 0.00000 -0.00467 -0.00454 1.76866 A34 1.22083 0.00293 0.00000 0.05074 0.05095 1.27177 A35 1.91252 -0.00178 0.00000 -0.02335 -0.02381 1.88871 A36 1.80167 0.00017 0.00000 -0.00823 -0.00798 1.79369 A37 1.89242 -0.00149 0.00000 -0.01998 -0.02050 1.87192 A38 1.26323 0.00287 0.00000 0.04534 0.04554 1.30877 A39 1.93440 -0.00070 0.00000 -0.00327 -0.00337 1.93102 A40 1.60173 0.00153 0.00000 -0.00325 -0.00315 1.59858 A41 1.64200 0.00076 0.00000 -0.00415 -0.00419 1.63780 A42 1.93309 -0.00098 0.00000 -0.00302 -0.00312 1.92997 A43 1.61470 0.00095 0.00000 -0.00058 -0.00054 1.61416 A44 1.54554 0.00225 0.00000 0.00598 0.00597 1.55151 D1 -0.32923 -0.00244 0.00000 -0.04276 -0.04292 -0.37215 D2 2.92039 -0.00199 0.00000 -0.03180 -0.03193 2.88846 D3 3.07333 -0.00105 0.00000 -0.02163 -0.02175 3.05159 D4 0.03977 -0.00060 0.00000 -0.01067 -0.01076 0.02901 D5 1.09707 0.00285 0.00000 0.03964 0.03927 1.13633 D6 1.59174 0.00223 0.00000 0.02646 0.02671 1.61845 D7 -2.29105 0.00147 0.00000 0.01944 0.01891 -2.27214 D8 -1.79637 0.00085 0.00000 0.00626 0.00635 -1.79002 D9 0.00439 -0.00016 0.00000 -0.00193 -0.00198 0.00241 D10 -3.02614 0.00046 0.00000 0.01019 0.01021 -3.01593 D11 3.03909 -0.00062 0.00000 -0.01274 -0.01281 3.02627 D12 0.00856 0.00001 0.00000 -0.00062 -0.00063 0.00793 D13 -3.09899 0.00133 0.00000 0.02647 0.02667 -3.07232 D14 0.36179 0.00269 0.00000 0.04201 0.04208 0.40387 D15 -0.06931 0.00070 0.00000 0.01416 0.01429 -0.05503 D16 -2.89172 0.00207 0.00000 0.02970 0.02970 -2.86203 D17 -1.64370 -0.00226 0.00000 -0.02268 -0.02260 -1.66630 D18 -1.14432 -0.00297 0.00000 -0.03539 -0.03489 -1.17921 D19 1.79769 -0.00077 0.00000 -0.00713 -0.00701 1.79068 D20 2.29708 -0.00149 0.00000 -0.01984 -0.01931 2.27777 D21 2.62964 -0.00183 0.00000 0.00670 0.00672 2.63635 D22 -0.05116 0.00049 0.00000 0.00917 0.00914 -0.04201 D23 0.03570 0.00000 0.00000 -0.00307 -0.00310 0.03260 D24 -2.64509 0.00232 0.00000 -0.00059 -0.00067 -2.64576 D25 -2.07760 -0.00065 0.00000 -0.01697 -0.01665 -2.09425 D26 -3.07420 -0.00219 0.00000 -0.02141 -0.02126 -3.09546 D27 -0.39136 -0.00292 0.00000 -0.05813 -0.05766 -0.44902 D28 1.98315 0.00040 0.00000 0.01094 0.01116 1.99431 D29 -2.23456 0.00033 0.00000 0.01196 0.01193 -2.22263 D30 -0.34785 0.00113 0.00000 0.01775 0.01754 -0.33031 D31 -2.04044 0.00037 0.00000 0.00182 0.00164 -2.03880 D32 0.29398 -0.00064 0.00000 -0.00987 -0.00980 0.28418 D33 2.17307 0.00066 0.00000 -0.00169 -0.00165 2.17142 D34 2.04221 0.00133 0.00000 0.02763 0.02741 2.06962 D35 0.41094 0.00310 0.00000 0.05570 0.05532 0.46625 D36 3.01859 0.00322 0.00000 0.03235 0.03229 3.05088 D37 0.95333 0.00128 0.00000 0.01461 0.01473 0.96807 D38 -2.08022 0.00173 0.00000 0.02557 0.02572 -2.05451 D39 -0.85406 -0.00071 0.00000 -0.00868 -0.00889 -0.86295 D40 1.28297 -0.00085 0.00000 -0.00888 -0.00876 1.27420 D41 -2.98801 -0.00093 0.00000 -0.00905 -0.00899 -2.99700 D42 1.25155 -0.00043 0.00000 -0.00683 -0.00709 1.24446 D43 -2.89460 -0.00056 0.00000 -0.00703 -0.00697 -2.90157 D44 -0.88240 -0.00064 0.00000 -0.00720 -0.00719 -0.88958 D45 -3.10683 0.00065 0.00000 0.01044 0.01000 -3.09682 D46 -0.96980 0.00052 0.00000 0.01024 0.01013 -0.95967 D47 1.04241 0.00044 0.00000 0.01007 0.00990 1.05232 D48 -0.99156 -0.00087 0.00000 -0.00692 -0.00697 -0.99852 D49 2.03812 -0.00149 0.00000 -0.01923 -0.01935 2.01877 D50 0.84797 0.00062 0.00000 0.00675 0.00693 0.85491 D51 2.97746 0.00097 0.00000 0.00926 0.00918 2.98664 D52 -1.29015 0.00056 0.00000 0.00663 0.00648 -1.28368 D53 3.08845 -0.00085 0.00000 -0.01052 -0.01009 3.07836 D54 -1.06525 -0.00050 0.00000 -0.00802 -0.00785 -1.07310 D55 0.95032 -0.00091 0.00000 -0.01065 -0.01055 0.93977 D56 -1.28901 0.00097 0.00000 0.01188 0.01217 -1.27684 D57 0.84048 0.00131 0.00000 0.01439 0.01441 0.85489 D58 2.85605 0.00091 0.00000 0.01176 0.01171 2.86776 D59 0.00648 -0.00005 0.00000 0.00047 0.00053 0.00701 D60 -1.83173 -0.00045 0.00000 0.00279 0.00271 -1.82903 D61 1.77066 0.00187 0.00000 0.00527 0.00513 1.77579 D62 -1.81534 -0.00143 0.00000 0.00438 0.00454 -1.81079 D63 1.87391 0.00039 0.00000 -0.00539 -0.00527 1.86864 Item Value Threshold Converged? Maximum Force 0.010148 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.096787 0.001800 NO RMS Displacement 0.015198 0.001200 NO Predicted change in Energy=-6.008728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192954 2.801372 -0.095187 2 6 0 1.181527 2.824072 0.000328 3 6 0 1.932447 1.647282 -0.001100 4 6 0 1.337400 0.405791 -0.100819 5 6 0 0.056671 0.391209 1.485243 6 6 0 -0.697779 1.553319 1.514595 7 1 0 -0.741481 1.944226 -0.509758 8 1 0 -0.777206 3.725909 -0.008673 9 1 0 1.698613 3.777891 0.192989 10 1 0 3.014137 1.713731 0.198038 11 1 0 1.950016 -0.504379 -0.033547 12 1 0 0.343298 0.234694 -0.538949 13 1 0 -0.410988 -0.545082 1.138369 14 1 0 0.860205 0.265709 2.227705 15 1 0 -0.455772 2.329947 2.254756 16 1 0 -1.739434 1.551049 1.158499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377982 0.000000 3 C 2.420352 1.395965 0.000000 4 C 2.842679 2.425410 1.380335 0.000000 5 C 2.892914 3.064163 2.702863 2.038644 0.000000 6 C 2.098543 2.727565 3.037145 2.840482 1.385841 7 H 1.098840 2.175379 2.738029 2.618350 2.651214 8 H 1.097089 2.156391 3.415109 3.937414 3.747980 9 H 2.148176 1.101938 2.152172 3.404094 3.979385 10 H 3.399172 2.151838 1.101873 2.147434 3.486053 11 H 3.940065 3.416184 2.151977 1.099197 2.587191 12 H 2.659384 2.774586 2.193189 1.099759 2.050366 13 H 3.573228 3.896465 3.405369 2.344484 1.102573 14 H 3.596464 3.407298 2.833023 2.381043 1.101212 15 H 2.411130 2.829727 3.355370 3.530804 2.147895 16 H 2.350880 3.390274 3.851836 3.516305 2.162865 6 7 8 9 10 6 C 0.000000 7 H 2.062213 0.000000 8 H 2.654581 1.851150 0.000000 9 H 3.526763 3.132130 2.484562 0.000000 10 H 3.941747 3.828677 4.297193 2.447730 0.000000 11 H 3.693465 3.669687 5.033259 4.295621 2.471032 12 H 2.653234 2.024870 3.704767 3.863529 3.140714 13 H 2.151065 3.003698 4.437475 4.902271 4.209269 14 H 2.143310 3.588387 4.433450 4.144685 3.294805 15 H 1.099799 2.805877 2.678645 3.314936 4.080451 16 H 1.100843 1.983325 2.649186 4.208468 4.852359 11 12 13 14 15 11 H 0.000000 12 H 1.839349 0.000000 13 H 2.636169 1.997597 0.000000 14 H 2.625640 2.814699 1.860099 0.000000 15 H 4.365496 3.582371 3.084496 2.448184 0.000000 16 H 4.388371 2.991971 2.481721 3.090861 1.859099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597799 -1.355683 0.478212 2 6 0 1.385264 -0.485609 -0.244080 3 6 0 1.143342 0.889234 -0.243479 4 6 0 0.107820 1.444449 0.480922 5 6 0 -1.526567 0.468492 -0.248705 6 6 0 -1.310499 -0.900283 -0.266699 7 1 0 -0.013172 -1.029062 1.331138 8 1 0 0.745179 -2.440271 0.403695 9 1 0 2.154170 -0.884203 -0.925382 10 1 0 1.724764 1.525563 -0.929889 11 1 0 -0.097093 2.522011 0.409487 12 1 0 -0.353629 0.966807 1.357502 13 1 0 -2.172176 0.900892 0.533527 14 1 0 -1.518787 1.015807 -1.204243 15 1 0 -1.106940 -1.397384 -1.226392 16 1 0 -1.745279 -1.543755 0.513536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4643706 3.9105394 2.4410554 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7062411162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.123882390097 A.U. after 13 cycles Convg = 0.9430D-08 -V/T = 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=4.03D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.60D-02 LinEq1: Iter= 3 NonCon= 51 RMS=9.13D-04 Max=8.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=2.22D-04 Max=1.72D-03 LinEq1: Iter= 5 NonCon= 51 RMS=4.59D-05 Max=4.33D-04 LinEq1: Iter= 6 NonCon= 51 RMS=9.80D-06 Max=1.06D-04 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-06 Max=1.18D-05 LinEq1: Iter= 8 NonCon= 18 RMS=2.08D-07 Max=1.69D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.27D-08 Max=1.20D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.24D-09 Max=1.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001312818 -0.003241249 0.002710419 2 6 0.001197192 0.001249840 -0.001505381 3 6 0.001527715 0.000890612 -0.002356286 4 6 -0.003009396 -0.003081916 0.002774170 5 6 -0.000787667 -0.002723094 0.015580221 6 6 -0.002272779 0.002625707 0.013483590 7 1 0.001620077 0.004531346 -0.020029408 8 1 -0.000024395 -0.000216002 0.002634741 9 1 -0.000054404 0.000045098 -0.000106695 10 1 0.000066136 -0.000050377 -0.000386867 11 1 0.000192205 0.000270776 0.002914294 12 1 0.004907710 0.002550117 -0.020786979 13 1 -0.000787642 -0.001108942 0.002704652 14 1 0.000792548 -0.000860560 -0.000719505 15 1 -0.000362303 0.000976223 -0.000620892 16 1 -0.001692180 -0.001857580 0.003709928 ------------------------------------------------------------------- Cartesian Forces: Max 0.020786979 RMS 0.005476845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007972101 RMS 0.001651403 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07690 0.00109 0.00232 0.00780 0.01039 Eigenvalues --- 0.01150 0.01207 0.01282 0.01462 0.01909 Eigenvalues --- 0.02034 0.02122 0.02229 0.02236 0.02310 Eigenvalues --- 0.02582 0.02627 0.03284 0.03520 0.04327 Eigenvalues --- 0.04412 0.04636 0.04880 0.05717 0.07719 Eigenvalues --- 0.11565 0.11679 0.13806 0.27230 0.28752 Eigenvalues --- 0.34313 0.34495 0.34802 0.35390 0.35938 Eigenvalues --- 0.36345 0.36592 0.37225 0.42185 0.52625 Eigenvalues --- 0.57683 0.637141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D14 1 0.50112 0.45239 0.19052 0.17685 -0.15684 D36 D26 D1 A38 R10 1 -0.15127 0.14828 0.14719 -0.14662 -0.14540 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03717 -0.11123 0.00064 -0.07690 2 R2 0.04772 0.00794 0.00016 0.00109 3 R3 0.00069 0.00060 -0.00114 0.00232 4 R4 -0.07873 0.12569 -0.00014 0.00780 5 R5 0.00161 0.00125 0.00033 0.01039 6 R6 0.02770 -0.11760 0.01385 0.01150 7 R7 0.00159 0.00154 0.00587 0.01207 8 R8 0.00153 -0.00124 -0.00084 0.01282 9 R9 0.00313 0.00477 0.00092 0.01462 10 R10 0.06203 -0.14540 0.00027 0.01909 11 R11 -0.03264 0.04475 -0.00095 0.02034 12 R12 -0.03188 0.13732 0.00113 0.02122 13 R13 0.00289 -0.00759 0.00413 0.02229 14 R14 0.00235 -0.00632 0.00043 0.02236 15 R15 -0.03342 0.11517 -0.00161 0.02310 16 R16 0.01693 0.04302 -0.00066 0.02582 17 R17 0.00178 -0.00328 -0.00341 0.02627 18 R18 0.00220 -0.00475 -0.00393 0.03284 19 R19 -0.41760 0.45239 0.00061 0.03520 20 R20 -0.45140 0.50112 0.00082 0.04327 21 A1 -0.06617 -0.00445 0.00042 0.04412 22 A2 0.01143 0.01851 -0.00662 0.04636 23 A3 0.03088 0.01165 -0.00092 0.04880 24 A4 0.00787 0.02342 0.00079 0.05717 25 A5 -0.02204 0.01795 -0.00370 0.07719 26 A6 0.01038 -0.03841 -0.00082 0.11565 27 A7 -0.00173 0.02188 -0.00015 0.11679 28 A8 0.01384 -0.03861 -0.00019 0.13806 29 A9 -0.01562 0.01961 0.00019 0.27230 30 A10 0.01673 0.02312 0.00015 0.28752 31 A11 0.02557 0.00016 0.00023 0.34313 32 A12 -0.07369 0.01260 0.00020 0.34495 33 A13 -0.03837 0.03800 -0.00053 0.34802 34 A14 0.00403 0.03170 0.00000 0.35390 35 A15 0.00070 -0.01164 0.00002 0.35938 36 A16 -0.02177 -0.00900 -0.00029 0.36345 37 A17 0.09693 -0.06286 -0.00025 0.36592 38 A18 -0.00389 -0.02943 -0.00004 0.37225 39 A19 0.09187 -0.10411 0.00218 0.42185 40 A20 -0.02680 -0.00031 -0.00083 0.52625 41 A21 -0.00178 0.02794 0.00015 0.57683 42 A22 -0.00673 0.02940 0.00019 0.63714 43 A23 -0.00750 -0.01047 0.000001000.00000 44 A24 0.11266 -0.09951 0.000001000.00000 45 A25 -0.02299 -0.03295 0.000001000.00000 46 A26 0.10801 -0.06455 0.000001000.00000 47 A27 -0.02766 -0.01000 0.000001000.00000 48 A28 -0.02746 -0.00507 0.000001000.00000 49 A29 -0.13004 0.12875 0.000001000.00000 50 A30 -0.20304 0.17685 0.000001000.00000 51 A31 -0.21170 0.19052 0.000001000.00000 52 A32 -0.17474 0.13636 0.000001000.00000 53 A33 -0.11248 0.01444 0.000001000.00000 54 A34 0.15593 -0.13669 0.000001000.00000 55 A35 0.05297 0.01416 0.000001000.00000 56 A36 -0.10099 0.00988 0.000001000.00000 57 A37 0.03644 0.01142 0.000001000.00000 58 A38 0.17704 -0.14662 0.000001000.00000 59 A39 0.01895 -0.01829 0.000001000.00000 60 A40 0.02965 -0.05907 0.000001000.00000 61 A41 0.06746 -0.06099 0.000001000.00000 62 A42 0.03893 -0.00455 0.000001000.00000 63 A43 0.06276 -0.05962 0.000001000.00000 64 A44 -0.02649 -0.05834 0.000001000.00000 65 D1 -0.07704 0.14719 0.000001000.00000 66 D2 -0.04019 0.12044 0.000001000.00000 67 D3 0.02143 0.03377 0.000001000.00000 68 D4 0.05828 0.00702 0.000001000.00000 69 D5 -0.01457 -0.03715 0.000001000.00000 70 D6 -0.02148 -0.06627 0.000001000.00000 71 D7 -0.10951 0.07136 0.000001000.00000 72 D8 -0.11641 0.04224 0.000001000.00000 73 D9 0.01064 0.00124 0.000001000.00000 74 D10 0.04478 -0.02706 0.000001000.00000 75 D11 -0.02795 0.03138 0.000001000.00000 76 D12 0.00618 0.00308 0.000001000.00000 77 D13 -0.04767 -0.02148 0.000001000.00000 78 D14 0.08213 -0.15684 0.000001000.00000 79 D15 -0.08007 0.00306 0.000001000.00000 80 D16 0.04973 -0.13229 0.000001000.00000 81 D17 0.01357 0.08333 0.000001000.00000 82 D18 0.02349 0.05320 0.000001000.00000 83 D19 0.12176 -0.04627 0.000001000.00000 84 D20 0.13168 -0.07639 0.000001000.00000 85 D21 -0.14003 0.13260 0.000001000.00000 86 D22 -0.04567 0.00711 0.000001000.00000 87 D23 -0.00955 -0.00624 0.000001000.00000 88 D24 0.08481 -0.13174 0.000001000.00000 89 D25 -0.18400 0.10568 0.000001000.00000 90 D26 -0.20298 0.14828 0.000001000.00000 91 D27 -0.09123 -0.04933 0.000001000.00000 92 D28 0.00357 -0.02128 0.000001000.00000 93 D29 -0.02673 0.00882 0.000001000.00000 94 D30 -0.07328 0.00445 0.000001000.00000 95 D31 -0.09931 0.02463 0.000001000.00000 96 D32 -0.02466 -0.00108 0.000001000.00000 97 D33 -0.08921 -0.00796 0.000001000.00000 98 D34 0.09764 -0.10506 0.000001000.00000 99 D35 -0.00799 0.03511 0.000001000.00000 100 D36 0.08863 -0.15127 0.000001000.00000 101 D37 0.03602 -0.00652 0.000001000.00000 102 D38 0.07287 -0.03327 0.000001000.00000 103 D39 -0.04167 0.02725 0.000001000.00000 104 D40 -0.00268 0.02869 0.000001000.00000 105 D41 -0.03125 0.02139 0.000001000.00000 106 D42 -0.07629 0.01231 0.000001000.00000 107 D43 -0.03730 0.01374 0.000001000.00000 108 D44 -0.06586 0.00645 0.000001000.00000 109 D45 -0.01756 -0.00995 0.000001000.00000 110 D46 0.02142 -0.00851 0.000001000.00000 111 D47 -0.00714 -0.01581 0.000001000.00000 112 D48 -0.07015 0.01433 0.000001000.00000 113 D49 -0.10255 0.03888 0.000001000.00000 114 D50 0.06125 -0.03116 0.000001000.00000 115 D51 0.03777 -0.02153 0.000001000.00000 116 D52 0.01767 -0.03081 0.000001000.00000 117 D53 0.04291 0.00744 0.000001000.00000 118 D54 0.01943 0.01708 0.000001000.00000 119 D55 -0.00068 0.00779 0.000001000.00000 120 D56 -0.00051 -0.01506 0.000001000.00000 121 D57 -0.02399 -0.00543 0.000001000.00000 122 D58 -0.04409 -0.01472 0.000001000.00000 123 D59 -0.00528 0.00244 0.000001000.00000 124 D60 -0.11021 0.06589 0.000001000.00000 125 D61 -0.01585 -0.05960 0.000001000.00000 126 D62 -0.03510 0.06915 0.000001000.00000 127 D63 0.09538 -0.06970 0.000001000.00000 RFO step: Lambda0=5.386684219D-06 Lambda=-1.20184219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.01530081 RMS(Int)= 0.00039675 Iteration 2 RMS(Cart)= 0.00031817 RMS(Int)= 0.00022181 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60401 0.00054 0.00000 0.00055 0.00054 2.60455 R2 2.07651 0.00020 0.00000 -0.00012 0.00022 2.07673 R3 2.07320 0.00004 0.00000 0.00067 0.00067 2.07387 R4 2.63799 -0.00097 0.00000 0.00121 0.00114 2.63913 R5 2.08236 -0.00001 0.00000 -0.00001 -0.00001 2.08235 R6 2.60846 0.00074 0.00000 -0.00025 -0.00031 2.60814 R7 2.08224 -0.00001 0.00000 -0.00002 -0.00002 2.08222 R8 2.07718 0.00006 0.00000 -0.00018 -0.00018 2.07700 R9 2.07824 0.00037 0.00000 -0.00029 -0.00010 2.07814 R10 2.61886 0.00055 0.00000 -0.00201 -0.00244 2.61642 R11 5.01007 0.00603 0.00000 0.09770 0.09778 5.10784 R12 3.87463 0.00797 0.00000 0.12462 0.12469 3.99933 R13 2.08356 0.00042 0.00000 -0.00129 -0.00129 2.08227 R14 2.08099 0.00019 0.00000 -0.00056 -0.00056 2.08043 R15 3.89702 0.00768 0.00000 0.11966 0.11967 4.01668 R16 5.01389 0.00626 0.00000 0.09961 0.09959 5.11347 R17 2.07832 0.00019 0.00000 0.00001 0.00001 2.07833 R18 2.08029 0.00040 0.00000 -0.00053 -0.00053 2.07976 R19 3.96567 0.00304 0.00000 0.01461 0.01461 3.98028 R20 3.85248 0.00364 0.00000 0.03811 0.03806 3.89054 A1 2.13758 0.00012 0.00000 -0.00197 -0.00256 2.13502 A2 2.10813 -0.00036 0.00000 -0.00266 -0.00289 2.10524 A3 2.00564 -0.00002 0.00000 -0.00059 -0.00004 2.00560 A4 2.12069 -0.00021 0.00000 -0.00048 -0.00074 2.11995 A5 2.08798 0.00005 0.00000 -0.00001 0.00010 2.08808 A6 2.06853 0.00012 0.00000 -0.00068 -0.00059 2.06795 A7 2.12513 -0.00022 0.00000 -0.00193 -0.00224 2.12289 A8 2.06809 0.00010 0.00000 -0.00056 -0.00044 2.06765 A9 2.08345 0.00006 0.00000 0.00121 0.00133 2.08478 A10 2.09447 -0.00037 0.00000 -0.00015 -0.00037 2.09410 A11 2.16323 -0.00050 0.00000 -0.01012 -0.01050 2.15273 A12 1.98160 0.00058 0.00000 0.00595 0.00642 1.98802 A13 2.08042 -0.00006 0.00000 0.00415 0.00388 2.08430 A14 2.06977 0.00004 0.00000 0.00418 0.00452 2.07429 A15 0.85518 -0.00147 0.00000 -0.01678 -0.01670 0.83849 A16 1.70420 0.00043 0.00000 -0.00237 -0.00234 1.70186 A17 2.48778 -0.00037 0.00000 -0.01113 -0.01160 2.47618 A18 1.24916 0.00168 0.00000 0.00830 0.00838 1.25754 A19 2.15905 -0.00023 0.00000 -0.01673 -0.01702 2.14203 A20 2.00957 -0.00039 0.00000 -0.00076 -0.00092 2.00866 A21 2.07901 -0.00011 0.00000 0.00218 0.00248 2.08149 A22 2.10197 -0.00035 0.00000 -0.00137 -0.00158 2.10039 A23 0.85364 -0.00149 0.00000 -0.01682 -0.01672 0.83692 A24 2.13111 -0.00004 0.00000 -0.01030 -0.01067 2.12043 A25 1.22686 0.00190 0.00000 0.01181 0.01199 1.23885 A26 2.47429 -0.00053 0.00000 -0.01252 -0.01283 2.46146 A27 1.69098 0.00049 0.00000 0.00147 0.00158 1.69256 A28 2.01238 -0.00012 0.00000 -0.00025 -0.00031 2.01207 A29 1.59355 -0.00194 0.00000 -0.04380 -0.04378 1.54978 A30 1.33556 -0.00183 0.00000 -0.04452 -0.04436 1.29121 A31 1.28824 -0.00163 0.00000 -0.03408 -0.03415 1.25408 A32 1.53981 -0.00160 0.00000 -0.03323 -0.03333 1.50648 A33 1.76866 0.00019 0.00000 -0.00529 -0.00516 1.76350 A34 1.27177 0.00248 0.00000 0.05305 0.05329 1.32506 A35 1.88871 -0.00146 0.00000 -0.02407 -0.02454 1.86416 A36 1.79369 0.00000 0.00000 -0.00949 -0.00925 1.78443 A37 1.87192 -0.00125 0.00000 -0.02035 -0.02084 1.85108 A38 1.30877 0.00238 0.00000 0.04615 0.04636 1.35513 A39 1.93102 -0.00048 0.00000 -0.00293 -0.00303 1.92799 A40 1.59858 0.00090 0.00000 -0.00489 -0.00481 1.59377 A41 1.63780 0.00037 0.00000 -0.00735 -0.00740 1.63040 A42 1.92997 -0.00065 0.00000 -0.00257 -0.00269 1.92728 A43 1.61416 0.00054 0.00000 -0.00314 -0.00307 1.61109 A44 1.55151 0.00146 0.00000 0.00447 0.00445 1.55596 D1 -0.37215 -0.00207 0.00000 -0.04466 -0.04480 -0.41696 D2 2.88846 -0.00164 0.00000 -0.03306 -0.03318 2.85528 D3 3.05159 -0.00095 0.00000 -0.02189 -0.02201 3.02958 D4 0.02901 -0.00052 0.00000 -0.01029 -0.01039 0.01863 D5 1.13633 0.00222 0.00000 0.03901 0.03862 1.17495 D6 1.61845 0.00174 0.00000 0.02713 0.02736 1.64581 D7 -2.27214 0.00111 0.00000 0.01718 0.01662 -2.25552 D8 -1.79002 0.00063 0.00000 0.00530 0.00536 -1.78466 D9 0.00241 -0.00013 0.00000 -0.00160 -0.00163 0.00078 D10 -3.01593 0.00042 0.00000 0.01035 0.01038 -3.00556 D11 3.02627 -0.00055 0.00000 -0.01302 -0.01308 3.01320 D12 0.00793 -0.00001 0.00000 -0.00107 -0.00107 0.00686 D13 -3.07232 0.00119 0.00000 0.02672 0.02691 -3.04541 D14 0.40387 0.00219 0.00000 0.04154 0.04162 0.44549 D15 -0.05503 0.00065 0.00000 0.01454 0.01467 -0.04036 D16 -2.86203 0.00164 0.00000 0.02936 0.02937 -2.83265 D17 -1.66630 -0.00165 0.00000 -0.02050 -0.02043 -1.68673 D18 -1.17921 -0.00220 0.00000 -0.03216 -0.03170 -1.21091 D19 1.79068 -0.00057 0.00000 -0.00571 -0.00559 1.78509 D20 2.27777 -0.00112 0.00000 -0.01738 -0.01686 2.26091 D21 2.63635 -0.00099 0.00000 0.01076 0.01080 2.64715 D22 -0.04201 0.00043 0.00000 0.00945 0.00943 -0.03259 D23 0.03260 -0.00005 0.00000 -0.00417 -0.00421 0.02840 D24 -2.64576 0.00137 0.00000 -0.00548 -0.00558 -2.65134 D25 -2.09425 -0.00060 0.00000 -0.01796 -0.01769 -2.11194 D26 -3.09546 -0.00160 0.00000 -0.02109 -0.02100 -3.11646 D27 -0.44902 -0.00256 0.00000 -0.06062 -0.06005 -0.50907 D28 1.99431 0.00041 0.00000 0.01076 0.01095 2.00526 D29 -2.22263 0.00037 0.00000 0.01158 0.01156 -2.21107 D30 -0.33031 0.00092 0.00000 0.01773 0.01747 -0.31283 D31 -2.03880 0.00023 0.00000 0.00099 0.00080 -2.03800 D32 0.28418 -0.00052 0.00000 -0.01010 -0.00998 0.27420 D33 2.17142 0.00037 0.00000 -0.00221 -0.00216 2.16927 D34 2.06962 0.00116 0.00000 0.02687 0.02664 2.09626 D35 0.46625 0.00264 0.00000 0.05608 0.05568 0.52193 D36 3.05088 0.00239 0.00000 0.03083 0.03082 3.08170 D37 0.96807 0.00100 0.00000 0.01498 0.01511 0.98318 D38 -2.05451 0.00143 0.00000 0.02657 0.02674 -2.02777 D39 -0.86295 -0.00058 0.00000 -0.00894 -0.00917 -0.87212 D40 1.27420 -0.00063 0.00000 -0.00876 -0.00864 1.26556 D41 -2.99700 -0.00069 0.00000 -0.00883 -0.00878 -3.00578 D42 1.24446 -0.00037 0.00000 -0.00710 -0.00736 1.23710 D43 -2.90157 -0.00043 0.00000 -0.00691 -0.00683 -2.90840 D44 -0.88958 -0.00049 0.00000 -0.00698 -0.00697 -0.89656 D45 -3.09682 0.00048 0.00000 0.00951 0.00906 -3.08776 D46 -0.95967 0.00043 0.00000 0.00970 0.00959 -0.95008 D47 1.05232 0.00037 0.00000 0.00963 0.00945 1.06176 D48 -0.99852 -0.00064 0.00000 -0.00706 -0.00712 -1.00564 D49 2.01877 -0.00118 0.00000 -0.01924 -0.01937 1.99940 D50 0.85491 0.00049 0.00000 0.00736 0.00754 0.86245 D51 2.98664 0.00071 0.00000 0.00889 0.00880 2.99543 D52 -1.28368 0.00042 0.00000 0.00723 0.00705 -1.27662 D53 3.07836 -0.00060 0.00000 -0.00881 -0.00836 3.06999 D54 -1.07310 -0.00038 0.00000 -0.00728 -0.00711 -1.08021 D55 0.93977 -0.00067 0.00000 -0.00893 -0.00885 0.93092 D56 -1.27684 0.00078 0.00000 0.01165 0.01196 -1.26487 D57 0.85489 0.00100 0.00000 0.01318 0.01322 0.86811 D58 2.86776 0.00070 0.00000 0.01153 0.01148 2.87924 D59 0.00701 -0.00003 0.00000 0.00028 0.00035 0.00736 D60 -1.82903 -0.00021 0.00000 0.00482 0.00474 -1.82429 D61 1.77579 0.00120 0.00000 0.00351 0.00337 1.77916 D62 -1.81079 -0.00081 0.00000 0.00622 0.00641 -1.80438 D63 1.86864 0.00013 0.00000 -0.00871 -0.00859 1.86005 Item Value Threshold Converged? Maximum Force 0.007972 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.096879 0.001800 NO RMS Displacement 0.015331 0.001200 NO Predicted change in Energy=-4.661571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196158 2.794377 -0.102103 2 6 0 1.178162 2.819764 -0.001030 3 6 0 1.931266 1.643662 -0.005390 4 6 0 1.335718 0.403154 -0.111840 5 6 0 0.054496 0.394324 1.499681 6 6 0 -0.697613 1.556475 1.526556 7 1 0 -0.736260 1.954504 -0.561024 8 1 0 -0.781854 3.715956 0.007612 9 1 0 1.691601 3.771814 0.209305 10 1 0 3.010195 1.710081 0.208167 11 1 0 1.944083 -0.507766 -0.021587 12 1 0 0.358368 0.240823 -0.589109 13 1 0 -0.410885 -0.543797 1.156882 14 1 0 0.868879 0.271645 2.230260 15 1 0 -0.449233 2.340774 2.256452 16 1 0 -1.742062 1.550948 1.179661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378266 0.000000 3 C 2.420627 1.396568 0.000000 4 C 2.839840 2.424275 1.380170 0.000000 5 C 2.896341 3.065537 2.710783 2.058787 0.000000 6 C 2.106273 2.729094 3.043923 2.854632 1.384552 7 H 1.098956 2.174231 2.742453 2.627080 2.702954 8 H 1.097444 2.155202 3.414029 3.933578 3.736173 9 H 2.148487 1.101934 2.152339 3.402596 3.968957 10 H 3.398922 2.152094 1.101865 2.148101 3.483587 11 H 3.935894 3.414604 2.151527 1.099103 2.588157 12 H 2.658066 2.769267 2.186938 1.099705 2.116352 13 H 3.574151 3.896072 3.409036 2.357328 1.101891 14 H 3.596998 3.401062 2.830058 2.391791 1.100915 15 H 2.415074 2.823840 3.356884 3.542489 2.148281 16 H 2.361959 3.395826 3.860866 3.529609 2.160513 6 7 8 9 10 6 C 0.000000 7 H 2.125538 0.000000 8 H 2.641524 1.851523 0.000000 9 H 3.514431 3.128983 2.482293 0.000000 10 H 3.938221 3.832405 4.294577 2.447332 0.000000 11 H 3.692748 3.679403 5.027068 4.293235 2.471483 12 H 2.705933 2.033643 3.705770 3.857834 3.134734 13 H 2.151746 3.049358 4.427633 4.893144 4.205213 14 H 2.144734 3.633146 4.419090 4.124599 3.277681 15 H 1.099803 2.858279 2.656887 3.289660 4.069507 16 H 1.100564 2.050482 2.642529 4.202842 4.853151 11 12 13 14 15 11 H 0.000000 12 H 1.843084 0.000000 13 H 2.633621 2.062975 0.000000 14 H 2.614260 2.865382 1.858731 0.000000 15 H 4.362522 3.627566 3.087276 2.453446 0.000000 16 H 4.389643 3.042496 2.482038 3.091503 1.858685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554883 -1.370515 0.484868 2 6 0 1.363491 -0.532062 -0.251858 3 6 0 1.172077 0.851326 -0.251288 4 6 0 0.166608 1.442655 0.486433 5 6 0 -1.517741 0.514844 -0.248917 6 6 0 -1.345929 -0.858918 -0.264510 7 1 0 0.002397 -1.025879 1.370131 8 1 0 0.649105 -2.460124 0.393992 9 1 0 2.099221 -0.960520 -0.951418 10 1 0 1.759090 1.463058 -0.955067 11 1 0 -0.017676 2.522526 0.397286 12 1 0 -0.266223 0.989845 1.390297 13 1 0 -2.143029 0.973288 0.534030 14 1 0 -1.484968 1.065109 -1.201886 15 1 0 -1.154181 -1.365857 -1.221491 16 1 0 -1.804077 -1.485429 0.515762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470280 3.8886134 2.4386817 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5484022706 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.119211198030 A.U. after 13 cycles Convg = 0.8656D-08 -V/T = 1.0023 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=4.04D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.80D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.23D-03 Max=3.57D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.02D-04 Max=8.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.93D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 51 RMS=4.14D-05 Max=3.79D-04 LinEq1: Iter= 6 NonCon= 51 RMS=8.56D-06 Max=9.11D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.44D-06 Max=1.19D-05 LinEq1: Iter= 8 NonCon= 18 RMS=1.97D-07 Max=1.24D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.97D-08 Max=1.40D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=1.81D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001269849 -0.002878574 0.002350279 2 6 0.000636678 0.001238095 -0.001186086 3 6 0.001218758 0.000322672 -0.001612900 4 6 -0.002422110 -0.002430917 0.001991574 5 6 -0.001019076 -0.002018322 0.012685182 6 6 -0.001724473 0.001778193 0.010750179 7 1 0.001326953 0.003778842 -0.015355981 8 1 -0.000032342 -0.000230981 0.002003722 9 1 -0.000038144 0.000029958 -0.000071127 10 1 0.000055154 -0.000027193 -0.000309706 11 1 0.000000891 0.000184669 0.002213793 12 1 0.004052099 0.001822208 -0.015689680 13 1 -0.000395606 -0.000725496 0.001562699 14 1 0.000914622 -0.000601326 -0.000952765 15 1 -0.000207585 0.000958810 -0.000795156 16 1 -0.001095970 -0.001200639 0.002415974 ------------------------------------------------------------------- Cartesian Forces: Max 0.015689680 RMS 0.004253915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006029026 RMS 0.001245663 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07398 0.00112 0.00371 0.00777 0.01041 Eigenvalues --- 0.01133 0.01166 0.01300 0.01478 0.01940 Eigenvalues --- 0.02057 0.02093 0.02216 0.02219 0.02282 Eigenvalues --- 0.02575 0.02641 0.03275 0.03528 0.04290 Eigenvalues --- 0.04365 0.04582 0.04851 0.05433 0.07547 Eigenvalues --- 0.11555 0.11652 0.13768 0.27321 0.29098 Eigenvalues --- 0.34380 0.34526 0.34916 0.35406 0.35931 Eigenvalues --- 0.36350 0.36555 0.37270 0.42412 0.52842 Eigenvalues --- 0.57592 0.636451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D14 1 0.49626 0.45793 0.18418 0.17398 -0.15890 D1 D36 D26 A38 R10 1 0.15139 -0.14921 0.14664 -0.14513 -0.14324 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03689 -0.11117 0.00062 -0.07398 2 R2 0.05153 0.00470 0.00003 0.00112 3 R3 0.00084 0.00018 -0.00099 0.00371 4 R4 -0.07802 0.12476 -0.00011 0.00777 5 R5 0.00159 0.00121 0.00010 0.01041 6 R6 0.02749 -0.11616 0.00562 0.01133 7 R7 0.00157 0.00147 0.01079 0.01166 8 R8 0.00150 -0.00132 -0.00102 0.01300 9 R9 0.00552 0.00189 -0.00011 0.01478 10 R10 0.06020 -0.14324 0.00020 0.01940 11 R11 -0.01041 0.04919 -0.00077 0.02057 12 R12 -0.00658 0.14156 -0.00092 0.02093 13 R13 0.00261 -0.00673 0.00243 0.02216 14 R14 0.00222 -0.00563 0.00041 0.02219 15 R15 -0.00822 0.12289 0.00109 0.02282 16 R16 0.03734 0.04736 -0.00056 0.02575 17 R17 0.00178 -0.00328 -0.00276 0.02641 18 R18 0.00208 -0.00451 -0.00232 0.03275 19 R19 -0.41207 0.45793 0.00039 0.03528 20 R20 -0.43873 0.49626 0.00036 0.04290 21 A1 -0.06764 -0.00111 0.00021 0.04365 22 A2 0.00967 0.01936 -0.00406 0.04582 23 A3 0.03124 0.01146 -0.00024 0.04851 24 A4 0.00749 0.02291 0.00048 0.05433 25 A5 -0.02203 0.01819 -0.00225 0.07547 26 A6 0.01002 -0.03802 -0.00049 0.11555 27 A7 -0.00221 0.02187 -0.00007 0.11652 28 A8 0.01306 -0.03824 -0.00012 0.13768 29 A9 -0.01504 0.01942 0.00013 0.27321 30 A10 0.01598 0.02291 0.00007 0.29098 31 A11 0.02338 0.00321 0.00018 0.34380 32 A12 -0.07338 0.01249 0.00014 0.34526 33 A13 -0.03711 0.03650 0.00029 0.34916 34 A14 0.00556 0.03162 -0.00005 0.35406 35 A15 -0.00132 -0.01492 0.00001 0.35931 36 A16 -0.01898 -0.01316 -0.00017 0.36350 37 A17 0.09318 -0.06358 -0.00014 0.36555 38 A18 0.00079 -0.03240 -0.00003 0.37270 39 A19 0.08573 -0.10015 0.00138 0.42412 40 A20 -0.02599 -0.00124 -0.00029 0.52842 41 A21 -0.00159 0.02859 0.00011 0.57592 42 A22 -0.00699 0.02966 0.00021 0.63645 43 A23 -0.00884 -0.01388 0.000001000.00000 44 A24 0.10826 -0.09686 0.000001000.00000 45 A25 -0.01850 -0.03519 0.000001000.00000 46 A26 0.10505 -0.06452 0.000001000.00000 47 A27 -0.02520 -0.01432 0.000001000.00000 48 A28 -0.02759 -0.00508 0.000001000.00000 49 A29 -0.13702 0.12748 0.000001000.00000 50 A30 -0.20726 0.17398 0.000001000.00000 51 A31 -0.21391 0.18418 0.000001000.00000 52 A32 -0.17918 0.13323 0.000001000.00000 53 A33 -0.11287 0.01170 0.000001000.00000 54 A34 0.16736 -0.13756 0.000001000.00000 55 A35 0.04589 0.01311 0.000001000.00000 56 A36 -0.10277 0.00803 0.000001000.00000 57 A37 0.03063 0.01051 0.000001000.00000 58 A38 0.18722 -0.14513 0.000001000.00000 59 A39 0.01723 -0.01710 0.000001000.00000 60 A40 0.02763 -0.05884 0.000001000.00000 61 A41 0.06761 -0.06158 0.000001000.00000 62 A42 0.03801 -0.00582 0.000001000.00000 63 A43 0.06497 -0.06055 0.000001000.00000 64 A44 -0.02695 -0.05854 0.000001000.00000 65 D1 -0.08578 0.15139 0.000001000.00000 66 D2 -0.04568 0.12638 0.000001000.00000 67 D3 0.01521 0.03098 0.000001000.00000 68 D4 0.05531 0.00597 0.000001000.00000 69 D5 -0.01163 -0.03946 0.000001000.00000 70 D6 -0.01869 -0.07044 0.000001000.00000 71 D7 -0.10959 0.07605 0.000001000.00000 72 D8 -0.11666 0.04508 0.000001000.00000 73 D9 0.01140 0.00122 0.000001000.00000 74 D10 0.04836 -0.02625 0.000001000.00000 75 D11 -0.03058 0.02997 0.000001000.00000 76 D12 0.00639 0.00250 0.000001000.00000 77 D13 -0.04116 -0.02127 0.000001000.00000 78 D14 0.09207 -0.15890 0.000001000.00000 79 D15 -0.07634 0.00212 0.000001000.00000 80 D16 0.05689 -0.13551 0.000001000.00000 81 D17 0.00804 0.08321 0.000001000.00000 82 D18 0.01831 0.05133 0.000001000.00000 83 D19 0.11911 -0.04894 0.000001000.00000 84 D20 0.12938 -0.08082 0.000001000.00000 85 D21 -0.13898 0.13371 0.000001000.00000 86 D22 -0.04374 0.00549 0.000001000.00000 87 D23 -0.01154 -0.00524 0.000001000.00000 88 D24 0.08371 -0.13346 0.000001000.00000 89 D25 -0.18372 0.10137 0.000001000.00000 90 D26 -0.20577 0.14664 0.000001000.00000 91 D27 -0.10820 -0.04623 0.000001000.00000 92 D28 0.00513 -0.02022 0.000001000.00000 93 D29 -0.02493 0.01036 0.000001000.00000 94 D30 -0.06616 0.00285 0.000001000.00000 95 D31 -0.09963 0.02259 0.000001000.00000 96 D32 -0.02987 -0.00025 0.000001000.00000 97 D33 -0.08941 -0.00964 0.000001000.00000 98 D34 0.09887 -0.10138 0.000001000.00000 99 D35 0.00640 0.03467 0.000001000.00000 100 D36 0.09313 -0.14921 0.000001000.00000 101 D37 0.03814 -0.00485 0.000001000.00000 102 D38 0.07823 -0.02986 0.000001000.00000 103 D39 -0.04262 0.02553 0.000001000.00000 104 D40 -0.00320 0.02716 0.000001000.00000 105 D41 -0.03166 0.01972 0.000001000.00000 106 D42 -0.07977 0.01167 0.000001000.00000 107 D43 -0.04035 0.01330 0.000001000.00000 108 D44 -0.06881 0.00586 0.000001000.00000 109 D45 -0.01611 -0.00898 0.000001000.00000 110 D46 0.02331 -0.00734 0.000001000.00000 111 D47 -0.00514 -0.01478 0.000001000.00000 112 D48 -0.07139 0.01045 0.000001000.00000 113 D49 -0.10657 0.03384 0.000001000.00000 114 D50 0.06186 -0.02868 0.000001000.00000 115 D51 0.03818 -0.01985 0.000001000.00000 116 D52 0.01785 -0.02891 0.000001000.00000 117 D53 0.04169 0.00684 0.000001000.00000 118 D54 0.01801 0.01566 0.000001000.00000 119 D55 -0.00232 0.00660 0.000001000.00000 120 D56 0.00280 -0.01370 0.000001000.00000 121 D57 -0.02088 -0.00487 0.000001000.00000 122 D58 -0.04121 -0.01393 0.000001000.00000 123 D59 -0.00479 0.00182 0.000001000.00000 124 D60 -0.11194 0.06707 0.000001000.00000 125 D61 -0.01670 -0.06115 0.000001000.00000 126 D62 -0.03183 0.06846 0.000001000.00000 127 D63 0.09562 -0.07049 0.000001000.00000 RFO step: Lambda0=5.230946639D-06 Lambda=-8.51431058D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.01558229 RMS(Int)= 0.00039923 Iteration 2 RMS(Cart)= 0.00031993 RMS(Int)= 0.00022397 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60455 0.00031 0.00000 0.00100 0.00099 2.60553 R2 2.07673 0.00011 0.00000 0.00016 0.00053 2.07726 R3 2.07387 0.00002 0.00000 0.00066 0.00066 2.07453 R4 2.63913 -0.00042 0.00000 0.00108 0.00101 2.64014 R5 2.08235 -0.00001 0.00000 -0.00003 -0.00003 2.08232 R6 2.60814 0.00045 0.00000 0.00008 0.00002 2.60817 R7 2.08222 -0.00001 0.00000 -0.00002 -0.00002 2.08220 R8 2.07700 0.00003 0.00000 -0.00019 -0.00019 2.07681 R9 2.07814 0.00022 0.00000 -0.00011 0.00008 2.07823 R10 2.61642 0.00042 0.00000 -0.00158 -0.00198 2.61445 R11 5.10784 0.00469 0.00000 0.09894 0.09899 5.20684 R12 3.99933 0.00603 0.00000 0.12291 0.12296 4.12228 R13 2.08227 0.00030 0.00000 -0.00107 -0.00107 2.08120 R14 2.08043 0.00011 0.00000 -0.00064 -0.00064 2.07979 R15 4.01668 0.00580 0.00000 0.11873 0.11870 4.13538 R16 5.11347 0.00484 0.00000 0.10031 0.10027 5.21374 R17 2.07833 0.00011 0.00000 -0.00005 -0.00005 2.07828 R18 2.07976 0.00028 0.00000 -0.00031 -0.00031 2.07946 R19 3.98028 0.00203 0.00000 0.00990 0.00993 3.99021 R20 3.89054 0.00260 0.00000 0.03500 0.03501 3.92555 A1 2.13502 0.00000 0.00000 -0.00318 -0.00378 2.13125 A2 2.10524 -0.00024 0.00000 -0.00260 -0.00283 2.10241 A3 2.00560 0.00002 0.00000 -0.00039 0.00014 2.00574 A4 2.11995 -0.00015 0.00000 -0.00076 -0.00102 2.11893 A5 2.08808 0.00004 0.00000 0.00007 0.00017 2.08825 A6 2.06795 0.00007 0.00000 -0.00065 -0.00055 2.06740 A7 2.12289 -0.00017 0.00000 -0.00196 -0.00227 2.12062 A8 2.06765 0.00006 0.00000 -0.00056 -0.00045 2.06720 A9 2.08478 0.00006 0.00000 0.00117 0.00129 2.08607 A10 2.09410 -0.00021 0.00000 0.00024 0.00002 2.09412 A11 2.15273 -0.00044 0.00000 -0.00991 -0.01025 2.14249 A12 1.98802 0.00043 0.00000 0.00523 0.00566 1.99368 A13 2.08430 -0.00001 0.00000 0.00364 0.00336 2.08766 A14 2.07429 0.00011 0.00000 0.00511 0.00545 2.07973 A15 0.83849 -0.00101 0.00000 -0.01520 -0.01512 0.82337 A16 1.70186 0.00026 0.00000 -0.00251 -0.00248 1.69937 A17 2.47618 -0.00040 0.00000 -0.01418 -0.01468 2.46150 A18 1.25754 0.00109 0.00000 0.00688 0.00697 1.26451 A19 2.14203 -0.00036 0.00000 -0.01962 -0.01994 2.12210 A20 2.00866 -0.00024 0.00000 0.00023 0.00004 2.00869 A21 2.08149 0.00000 0.00000 0.00308 0.00336 2.08485 A22 2.10039 -0.00023 0.00000 -0.00142 -0.00161 2.09878 A23 0.83692 -0.00102 0.00000 -0.01519 -0.01509 0.82183 A24 2.12043 -0.00019 0.00000 -0.01283 -0.01321 2.10722 A25 1.23885 0.00127 0.00000 0.01138 0.01157 1.25042 A26 2.46146 -0.00048 0.00000 -0.01393 -0.01425 2.44721 A27 1.69256 0.00035 0.00000 0.00170 0.00181 1.69437 A28 2.01207 -0.00008 0.00000 -0.00011 -0.00017 2.01190 A29 1.54978 -0.00156 0.00000 -0.04544 -0.04541 1.50436 A30 1.29121 -0.00150 0.00000 -0.04610 -0.04594 1.24526 A31 1.25408 -0.00130 0.00000 -0.03492 -0.03497 1.21912 A32 1.50648 -0.00127 0.00000 -0.03416 -0.03422 1.47226 A33 1.76350 0.00006 0.00000 -0.00595 -0.00582 1.75768 A34 1.32506 0.00201 0.00000 0.05517 0.05545 1.38051 A35 1.86416 -0.00116 0.00000 -0.02434 -0.02482 1.83934 A36 1.78443 -0.00009 0.00000 -0.01079 -0.01057 1.77386 A37 1.85108 -0.00100 0.00000 -0.02033 -0.02080 1.83029 A38 1.35513 0.00189 0.00000 0.04699 0.04720 1.40233 A39 1.92799 -0.00032 0.00000 -0.00260 -0.00271 1.92528 A40 1.59377 0.00049 0.00000 -0.00575 -0.00568 1.58809 A41 1.63040 0.00011 0.00000 -0.01003 -0.01008 1.62032 A42 1.92728 -0.00042 0.00000 -0.00232 -0.00247 1.92481 A43 1.61109 0.00026 0.00000 -0.00506 -0.00497 1.60612 A44 1.55596 0.00092 0.00000 0.00383 0.00380 1.55976 D1 -0.41696 -0.00167 0.00000 -0.04627 -0.04641 -0.46337 D2 2.85528 -0.00130 0.00000 -0.03416 -0.03426 2.82101 D3 3.02958 -0.00079 0.00000 -0.02165 -0.02178 3.00779 D4 0.01863 -0.00042 0.00000 -0.00954 -0.00964 0.00899 D5 1.17495 0.00166 0.00000 0.03797 0.03755 1.21250 D6 1.64581 0.00131 0.00000 0.02747 0.02767 1.67348 D7 -2.25552 0.00079 0.00000 0.01433 0.01374 -2.24178 D8 -1.78466 0.00044 0.00000 0.00383 0.00387 -1.78079 D9 0.00078 -0.00009 0.00000 -0.00112 -0.00113 -0.00035 D10 -3.00556 0.00035 0.00000 0.01043 0.01046 -2.99510 D11 3.01320 -0.00046 0.00000 -0.01304 -0.01308 3.00011 D12 0.00686 -0.00002 0.00000 -0.00150 -0.00150 0.00536 D13 -3.04541 0.00099 0.00000 0.02638 0.02656 -3.01885 D14 0.44549 0.00169 0.00000 0.04085 0.04093 0.48642 D15 -0.04036 0.00055 0.00000 0.01459 0.01471 -0.02565 D16 -2.83265 0.00125 0.00000 0.02906 0.02909 -2.80357 D17 -1.68673 -0.00116 0.00000 -0.01835 -0.01830 -1.70502 D18 -1.21091 -0.00156 0.00000 -0.02899 -0.02855 -1.23946 D19 1.78509 -0.00039 0.00000 -0.00398 -0.00387 1.78122 D20 2.26091 -0.00079 0.00000 -0.01462 -0.01412 2.24678 D21 2.64715 -0.00045 0.00000 0.01342 0.01347 2.66063 D22 -0.03259 0.00035 0.00000 0.00965 0.00963 -0.02296 D23 0.02840 -0.00008 0.00000 -0.00536 -0.00541 0.02299 D24 -2.65134 0.00072 0.00000 -0.00913 -0.00925 -2.66059 D25 -2.11194 -0.00052 0.00000 -0.01888 -0.01866 -2.13060 D26 -3.11646 -0.00115 0.00000 -0.02123 -0.02119 -3.13765 D27 -0.50907 -0.00210 0.00000 -0.06162 -0.06097 -0.57004 D28 2.00526 0.00036 0.00000 0.01018 0.01036 2.01562 D29 -2.21107 0.00034 0.00000 0.01093 0.01091 -2.20016 D30 -0.31283 0.00071 0.00000 0.01755 0.01727 -0.29557 D31 -2.03800 0.00012 0.00000 0.00019 -0.00002 -2.03802 D32 0.27420 -0.00040 0.00000 -0.01015 -0.01001 0.26419 D33 2.16927 0.00020 0.00000 -0.00222 -0.00216 2.16711 D34 2.09626 0.00093 0.00000 0.02570 0.02548 2.12174 D35 0.52193 0.00211 0.00000 0.05535 0.05494 0.57688 D36 3.08170 0.00172 0.00000 0.02993 0.02995 3.11165 D37 0.98318 0.00076 0.00000 0.01530 0.01544 0.99863 D38 -2.02777 0.00113 0.00000 0.02741 0.02759 -2.00018 D39 -0.87212 -0.00046 0.00000 -0.00916 -0.00939 -0.88151 D40 1.26556 -0.00046 0.00000 -0.00879 -0.00868 1.25688 D41 -3.00578 -0.00050 0.00000 -0.00876 -0.00873 -3.01451 D42 1.23710 -0.00031 0.00000 -0.00713 -0.00738 1.22972 D43 -2.90840 -0.00031 0.00000 -0.00675 -0.00667 -2.91507 D44 -0.89656 -0.00036 0.00000 -0.00673 -0.00672 -0.90328 D45 -3.08776 0.00033 0.00000 0.00841 0.00796 -3.07980 D46 -0.95008 0.00033 0.00000 0.00879 0.00867 -0.94141 D47 1.06176 0.00028 0.00000 0.00881 0.00862 1.07038 D48 -1.00564 -0.00046 0.00000 -0.00753 -0.00759 -1.01323 D49 1.99940 -0.00091 0.00000 -0.01931 -0.01943 1.97997 D50 0.86245 0.00038 0.00000 0.00810 0.00828 0.87073 D51 2.99543 0.00051 0.00000 0.00880 0.00870 3.00413 D52 -1.27662 0.00031 0.00000 0.00806 0.00786 -1.26877 D53 3.06999 -0.00039 0.00000 -0.00702 -0.00657 3.06342 D54 -1.08021 -0.00026 0.00000 -0.00632 -0.00615 -1.08636 D55 0.93092 -0.00046 0.00000 -0.00707 -0.00699 0.92393 D56 -1.26487 0.00060 0.00000 0.01139 0.01172 -1.25316 D57 0.86811 0.00073 0.00000 0.01209 0.01214 0.88025 D58 2.87924 0.00053 0.00000 0.01135 0.01129 2.89053 D59 0.00736 -0.00001 0.00000 -0.00001 0.00007 0.00743 D60 -1.82429 -0.00005 0.00000 0.00632 0.00624 -1.81805 D61 1.77916 0.00074 0.00000 0.00255 0.00239 1.78155 D62 -1.80438 -0.00041 0.00000 0.00709 0.00730 -1.79708 D63 1.86005 -0.00003 0.00000 -0.01169 -0.01158 1.84847 Item Value Threshold Converged? Maximum Force 0.006029 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.096925 0.001800 NO RMS Displacement 0.015612 0.001200 NO Predicted change in Energy=-3.459962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200324 2.786419 -0.108097 2 6 0 1.174013 2.814831 -0.001098 3 6 0 1.929263 1.639488 -0.008409 4 6 0 1.333184 0.399904 -0.122535 5 6 0 0.053379 0.398231 1.513717 6 6 0 -0.696717 1.560497 1.537888 7 1 0 -0.730318 1.965936 -0.612315 8 1 0 -0.787926 3.704173 0.024574 9 1 0 1.683418 3.764791 0.227598 10 1 0 3.005182 1.705640 0.219853 11 1 0 1.936172 -0.511967 -0.009837 12 1 0 0.374303 0.245998 -0.638587 13 1 0 -0.409954 -0.541556 1.174540 14 1 0 0.880591 0.278866 2.229778 15 1 0 -0.441680 2.353874 2.255534 16 1 0 -1.743884 1.551614 1.199888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378788 0.000000 3 C 2.420853 1.397100 0.000000 4 C 2.836778 2.423211 1.380182 0.000000 5 C 2.897946 3.064383 2.715977 2.077312 0.000000 6 C 2.111530 2.727904 3.048450 2.867835 1.383507 7 H 1.099237 2.172713 2.746751 2.636357 2.755339 8 H 1.097793 2.154250 3.412790 3.929242 3.722176 9 H 2.149043 1.101916 2.152453 3.401135 3.955358 10 H 3.398662 2.152279 1.101853 2.148896 3.478009 11 H 3.931109 3.412996 2.151466 1.099001 2.587390 12 H 2.658074 2.764929 2.181018 1.099750 2.181418 13 H 3.572748 3.893124 3.410023 2.367969 1.101326 14 H 3.594699 3.390284 2.821434 2.398513 1.100578 15 H 2.414974 2.813420 3.355170 3.552936 2.149399 16 H 2.370264 3.398854 3.867780 3.541692 2.158457 6 7 8 9 10 6 C 0.000000 7 H 2.188351 0.000000 8 H 2.625601 1.852138 0.000000 9 H 3.498687 3.125293 2.480411 0.000000 10 H 3.932218 3.835911 4.291846 2.446880 0.000000 11 H 3.690889 3.689600 5.019734 4.290794 2.472513 12 H 2.758992 2.044276 3.708036 3.853046 3.128738 13 H 2.152413 3.095642 4.414918 4.880935 4.198151 14 H 2.146903 3.676782 4.402227 4.099381 3.254131 15 H 1.099776 2.908327 2.630660 3.258719 4.055252 16 H 1.100401 2.117324 2.632248 4.194032 4.851580 11 12 13 14 15 11 H 0.000000 12 H 1.846421 0.000000 13 H 2.628294 2.126671 0.000000 14 H 2.599143 2.912890 1.857990 0.000000 15 H 4.358799 3.672181 3.090805 2.460635 0.000000 16 H 4.389147 3.093759 2.482212 3.093288 1.858426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510226 -1.383855 0.491776 2 6 0 1.338847 -0.577873 -0.259780 3 6 0 1.198499 0.812159 -0.259445 4 6 0 0.225012 1.438549 0.492129 5 6 0 -1.505860 0.561414 -0.249452 6 6 0 -1.378628 -0.816171 -0.262231 7 1 0 0.019925 -1.025131 1.407879 8 1 0 0.550044 -2.475778 0.385621 9 1 0 2.039194 -1.034653 -0.977475 10 1 0 1.789582 1.399460 -0.980402 11 1 0 0.060645 2.520042 0.386490 12 1 0 -0.177095 1.009583 1.421509 13 1 0 -2.109631 1.044941 0.534500 14 1 0 -1.444663 1.114436 -1.199027 15 1 0 -1.197037 -1.333651 -1.215513 16 1 0 -1.859538 -1.424587 0.518434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4299036 3.8729699 2.4390603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4238996422 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.115743252621 A.U. after 13 cycles Convg = 0.5483D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.22D-03 Max=3.49D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.96D-04 Max=7.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.61D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.61D-05 Max=3.33D-04 LinEq1: Iter= 6 NonCon= 51 RMS=7.64D-06 Max=8.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.29D-06 Max=1.16D-05 LinEq1: Iter= 8 NonCon= 20 RMS=1.88D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.81D-08 Max=1.31D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=1.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001063920 -0.002329692 0.001810714 2 6 0.000296321 0.001077521 -0.000869678 3 6 0.000899870 0.000019784 -0.000993942 4 6 -0.001782094 -0.001771540 0.001295043 5 6 -0.000950552 -0.001453424 0.009577860 6 6 -0.001264020 0.001171326 0.007967706 7 1 0.001006712 0.002981833 -0.010981372 8 1 -0.000042788 -0.000210758 0.001385679 9 1 -0.000026917 0.000017769 -0.000040206 10 1 0.000041786 -0.000014444 -0.000227682 11 1 -0.000100071 0.000109652 0.001537924 12 1 0.003104449 0.001167395 -0.011076526 13 1 -0.000174540 -0.000456931 0.000823344 14 1 0.000838914 -0.000374876 -0.000939031 15 1 -0.000100726 0.000798010 -0.000759471 16 1 -0.000682427 -0.000731626 0.001489638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011076526 RMS 0.003090713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004276324 RMS 0.000886098 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07138 0.00113 0.00500 0.00774 0.01033 Eigenvalues --- 0.01082 0.01142 0.01315 0.01495 0.01971 Eigenvalues --- 0.02058 0.02091 0.02209 0.02221 0.02265 Eigenvalues --- 0.02583 0.02654 0.03293 0.03536 0.04250 Eigenvalues --- 0.04325 0.04577 0.04815 0.05235 0.07400 Eigenvalues --- 0.11542 0.11621 0.13729 0.27362 0.29361 Eigenvalues --- 0.34441 0.34549 0.35003 0.35427 0.35920 Eigenvalues --- 0.36354 0.36518 0.37311 0.42575 0.53037 Eigenvalues --- 0.57452 0.635351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D14 1 0.49037 0.46313 0.17746 0.17059 -0.16073 D1 D36 R12 D26 A38 1 0.15548 -0.14692 0.14628 0.14477 -0.14297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03655 -0.11145 0.00058 -0.07138 2 R2 0.05549 0.00136 -0.00002 0.00113 3 R3 0.00100 -0.00030 -0.00076 0.00500 4 R4 -0.07706 0.12395 -0.00012 0.00774 5 R5 0.00156 0.00122 -0.00014 0.01033 6 R6 0.02721 -0.11500 0.00117 0.01082 7 R7 0.00153 0.00141 0.00899 0.01142 8 R8 0.00147 -0.00141 -0.00076 0.01315 9 R9 0.00772 -0.00086 -0.00052 0.01495 10 R10 0.05881 -0.14147 0.00015 0.01971 11 R11 0.01121 0.05420 -0.00057 0.02058 12 R12 0.01736 0.14628 -0.00020 0.02091 13 R13 0.00237 -0.00592 0.00082 0.02209 14 R14 0.00208 -0.00504 -0.00106 0.02221 15 R15 0.01537 0.13209 0.00078 0.02265 16 R16 0.05756 0.05244 0.00037 0.02583 17 R17 0.00177 -0.00337 -0.00190 0.02654 18 R18 0.00201 -0.00435 -0.00115 0.03293 19 R19 -0.40494 0.46313 0.00022 0.03536 20 R20 -0.42409 0.49037 0.00008 0.04250 21 A1 -0.06978 0.00260 0.00012 0.04325 22 A2 0.00795 0.02019 -0.00228 0.04577 23 A3 0.03191 0.01159 -0.00001 0.04815 24 A4 0.00708 0.02255 0.00026 0.05235 25 A5 -0.02197 0.01836 -0.00129 0.07400 26 A6 0.00955 -0.03774 -0.00028 0.11542 27 A7 -0.00263 0.02190 -0.00003 0.11621 28 A8 0.01214 -0.03792 -0.00008 0.13729 29 A9 -0.01437 0.01920 0.00009 0.27362 30 A10 0.01548 0.02271 0.00000 0.29361 31 A11 0.02143 0.00613 0.00014 0.34441 32 A12 -0.07351 0.01256 0.00010 0.34549 33 A13 -0.03595 0.03484 0.00015 0.35003 34 A14 0.00779 0.03146 -0.00006 0.35427 35 A15 -0.00268 -0.01815 0.00000 0.35920 36 A16 -0.01593 -0.01744 -0.00010 0.36354 37 A17 0.08781 -0.06428 -0.00008 0.36518 38 A18 0.00509 -0.03522 -0.00002 0.37311 39 A19 0.07806 -0.09651 0.00084 0.42575 40 A20 -0.02481 -0.00245 0.00001 0.53037 41 A21 -0.00085 0.02928 0.00008 0.57452 42 A22 -0.00705 0.02985 0.00021 0.63535 43 A23 -0.00964 -0.01730 0.000001000.00000 44 A24 0.10255 -0.09432 0.000001000.00000 45 A25 -0.01408 -0.03736 0.000001000.00000 46 A26 0.10114 -0.06461 0.000001000.00000 47 A27 -0.02243 -0.01856 0.000001000.00000 48 A28 -0.02770 -0.00530 0.000001000.00000 49 A29 -0.14262 0.12555 0.000001000.00000 50 A30 -0.21023 0.17059 0.000001000.00000 51 A31 -0.21498 0.17746 0.000001000.00000 52 A32 -0.18248 0.12946 0.000001000.00000 53 A33 -0.11284 0.00820 0.000001000.00000 54 A34 0.17777 -0.13780 0.000001000.00000 55 A35 0.03908 0.01158 0.000001000.00000 56 A36 -0.10433 0.00555 0.000001000.00000 57 A37 0.02538 0.00935 0.000001000.00000 58 A38 0.19616 -0.14297 0.000001000.00000 59 A39 0.01544 -0.01560 0.000001000.00000 60 A40 0.02562 -0.05869 0.000001000.00000 61 A41 0.06634 -0.06227 0.000001000.00000 62 A42 0.03694 -0.00718 0.000001000.00000 63 A43 0.06615 -0.06153 0.000001000.00000 64 A44 -0.02767 -0.05876 0.000001000.00000 65 D1 -0.09370 0.15548 0.000001000.00000 66 D2 -0.05048 0.13241 0.000001000.00000 67 D3 0.00958 0.02764 0.000001000.00000 68 D4 0.05280 0.00458 0.000001000.00000 69 D5 -0.00971 -0.04185 0.000001000.00000 70 D6 -0.01639 -0.07481 0.000001000.00000 71 D7 -0.11061 0.08107 0.000001000.00000 72 D8 -0.11729 0.04812 0.000001000.00000 73 D9 0.01241 0.00102 0.000001000.00000 74 D10 0.05173 -0.02536 0.000001000.00000 75 D11 -0.03281 0.02821 0.000001000.00000 76 D12 0.00651 0.00182 0.000001000.00000 77 D13 -0.03559 -0.02071 0.000001000.00000 78 D14 0.10066 -0.16073 0.000001000.00000 79 D15 -0.07314 0.00126 0.000001000.00000 80 D16 0.06311 -0.13876 0.000001000.00000 81 D17 0.00335 0.08343 0.000001000.00000 82 D18 0.01433 0.04970 0.000001000.00000 83 D19 0.11677 -0.05130 0.000001000.00000 84 D20 0.12775 -0.08503 0.000001000.00000 85 D21 -0.13680 0.13495 0.000001000.00000 86 D22 -0.04205 0.00375 0.000001000.00000 87 D23 -0.01398 -0.00404 0.000001000.00000 88 D24 0.08077 -0.13524 0.000001000.00000 89 D25 -0.18357 0.09730 0.000001000.00000 90 D26 -0.20824 0.14477 0.000001000.00000 91 D27 -0.12523 -0.04318 0.000001000.00000 92 D28 0.00618 -0.01899 0.000001000.00000 93 D29 -0.02343 0.01168 0.000001000.00000 94 D30 -0.05944 0.00146 0.000001000.00000 95 D31 -0.10051 0.02059 0.000001000.00000 96 D32 -0.03540 0.00044 0.000001000.00000 97 D33 -0.09010 -0.01123 0.000001000.00000 98 D34 0.09902 -0.09758 0.000001000.00000 99 D35 0.01990 0.03456 0.000001000.00000 100 D36 0.09647 -0.14692 0.000001000.00000 101 D37 0.03989 -0.00276 0.000001000.00000 102 D38 0.08311 -0.02582 0.000001000.00000 103 D39 -0.04325 0.02360 0.000001000.00000 104 D40 -0.00344 0.02551 0.000001000.00000 105 D41 -0.03181 0.01794 0.000001000.00000 106 D42 -0.08348 0.01090 0.000001000.00000 107 D43 -0.04368 0.01280 0.000001000.00000 108 D44 -0.07204 0.00524 0.000001000.00000 109 D45 -0.01527 -0.00802 0.000001000.00000 110 D46 0.02453 -0.00611 0.000001000.00000 111 D47 -0.00383 -0.01368 0.000001000.00000 112 D48 -0.07239 0.00634 0.000001000.00000 113 D49 -0.10994 0.02831 0.000001000.00000 114 D50 0.06222 -0.02604 0.000001000.00000 115 D51 0.03823 -0.01813 0.000001000.00000 116 D52 0.01780 -0.02692 0.000001000.00000 117 D53 0.04144 0.00631 0.000001000.00000 118 D54 0.01745 0.01422 0.000001000.00000 119 D55 -0.00299 0.00543 0.000001000.00000 120 D56 0.00583 -0.01232 0.000001000.00000 121 D57 -0.01816 -0.00441 0.000001000.00000 122 D58 -0.03860 -0.01320 0.000001000.00000 123 D59 -0.00436 0.00125 0.000001000.00000 124 D60 -0.11266 0.06844 0.000001000.00000 125 D61 -0.01791 -0.06275 0.000001000.00000 126 D62 -0.02850 0.06775 0.000001000.00000 127 D63 0.09432 -0.07124 0.000001000.00000 RFO step: Lambda0=4.793638841D-06 Lambda=-5.37785831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01596410 RMS(Int)= 0.00039869 Iteration 2 RMS(Cart)= 0.00031842 RMS(Int)= 0.00022219 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60553 0.00017 0.00000 0.00148 0.00145 2.60699 R2 2.07726 0.00004 0.00000 0.00042 0.00082 2.07807 R3 2.07453 0.00001 0.00000 0.00067 0.00067 2.07520 R4 2.64014 -0.00009 0.00000 0.00080 0.00073 2.64086 R5 2.08232 -0.00001 0.00000 -0.00005 -0.00005 2.08227 R6 2.60817 0.00026 0.00000 0.00049 0.00044 2.60860 R7 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R8 2.07681 0.00001 0.00000 -0.00017 -0.00017 2.07664 R9 2.07823 0.00013 0.00000 0.00012 0.00032 2.07855 R10 2.61445 0.00032 0.00000 -0.00102 -0.00139 2.61306 R11 5.20684 0.00343 0.00000 0.10077 0.10080 5.30764 R12 4.12228 0.00428 0.00000 0.12163 0.12164 4.24392 R13 2.08120 0.00021 0.00000 -0.00088 -0.00088 2.08032 R14 2.07979 0.00006 0.00000 -0.00067 -0.00067 2.07912 R15 4.13538 0.00411 0.00000 0.11804 0.11797 4.25335 R16 5.21374 0.00353 0.00000 0.10141 0.10135 5.31509 R17 2.07828 0.00006 0.00000 -0.00008 -0.00008 2.07819 R18 2.07946 0.00020 0.00000 -0.00016 -0.00016 2.07929 R19 3.99021 0.00129 0.00000 0.00639 0.00646 3.99668 R20 3.92555 0.00176 0.00000 0.03179 0.03185 3.95740 A1 2.13125 -0.00006 0.00000 -0.00419 -0.00478 2.12646 A2 2.10241 -0.00015 0.00000 -0.00256 -0.00280 2.09961 A3 2.00574 0.00003 0.00000 -0.00053 -0.00006 2.00568 A4 2.11893 -0.00010 0.00000 -0.00103 -0.00130 2.11763 A5 2.08825 0.00003 0.00000 0.00008 0.00018 2.08843 A6 2.06740 0.00004 0.00000 -0.00055 -0.00045 2.06694 A7 2.12062 -0.00012 0.00000 -0.00188 -0.00217 2.11844 A8 2.06720 0.00003 0.00000 -0.00051 -0.00040 2.06680 A9 2.08607 0.00005 0.00000 0.00099 0.00111 2.08717 A10 2.09412 -0.00010 0.00000 0.00039 0.00016 2.09428 A11 2.14249 -0.00034 0.00000 -0.00941 -0.00969 2.13280 A12 1.99368 0.00029 0.00000 0.00426 0.00465 1.99833 A13 2.08766 0.00000 0.00000 0.00303 0.00275 2.09040 A14 2.07973 0.00013 0.00000 0.00555 0.00588 2.08561 A15 0.82337 -0.00064 0.00000 -0.01354 -0.01345 0.80992 A16 1.69937 0.00015 0.00000 -0.00195 -0.00190 1.69747 A17 2.46150 -0.00037 0.00000 -0.01713 -0.01762 2.44388 A18 1.26451 0.00066 0.00000 0.00626 0.00636 1.27087 A19 2.12210 -0.00039 0.00000 -0.02182 -0.02215 2.09994 A20 2.00869 -0.00014 0.00000 0.00097 0.00074 2.00943 A21 2.08485 0.00005 0.00000 0.00348 0.00375 2.08860 A22 2.09878 -0.00015 0.00000 -0.00148 -0.00166 2.09712 A23 0.82183 -0.00065 0.00000 -0.01344 -0.01333 0.80849 A24 2.10722 -0.00025 0.00000 -0.01491 -0.01529 2.09194 A25 1.25042 0.00082 0.00000 0.01161 0.01181 1.26223 A26 2.44721 -0.00040 0.00000 -0.01507 -0.01538 2.43183 A27 1.69437 0.00024 0.00000 0.00227 0.00239 1.69676 A28 2.01190 -0.00006 0.00000 0.00002 -0.00004 2.01186 A29 1.50436 -0.00115 0.00000 -0.04685 -0.04682 1.45755 A30 1.24526 -0.00112 0.00000 -0.04725 -0.04711 1.19816 A31 1.21912 -0.00096 0.00000 -0.03601 -0.03604 1.18308 A32 1.47226 -0.00093 0.00000 -0.03531 -0.03535 1.43691 A33 1.75768 -0.00001 0.00000 -0.00686 -0.00674 1.75094 A34 1.38051 0.00151 0.00000 0.05709 0.05740 1.43791 A35 1.83934 -0.00085 0.00000 -0.02390 -0.02438 1.81496 A36 1.77386 -0.00013 0.00000 -0.01220 -0.01201 1.76185 A37 1.83029 -0.00074 0.00000 -0.01993 -0.02037 1.80992 A38 1.40233 0.00139 0.00000 0.04818 0.04840 1.45073 A39 1.92528 -0.00020 0.00000 -0.00230 -0.00241 1.92287 A40 1.58809 0.00024 0.00000 -0.00592 -0.00586 1.58223 A41 1.62032 -0.00004 0.00000 -0.01195 -0.01199 1.60834 A42 1.92481 -0.00027 0.00000 -0.00218 -0.00234 1.92247 A43 1.60612 0.00010 0.00000 -0.00631 -0.00619 1.59993 A44 1.55976 0.00055 0.00000 0.00382 0.00378 1.56354 D1 -0.46337 -0.00124 0.00000 -0.04754 -0.04768 -0.51105 D2 2.82101 -0.00095 0.00000 -0.03506 -0.03515 2.78586 D3 3.00779 -0.00060 0.00000 -0.02084 -0.02097 2.98682 D4 0.00899 -0.00031 0.00000 -0.00835 -0.00845 0.00054 D5 1.21250 0.00115 0.00000 0.03634 0.03588 1.24838 D6 1.67348 0.00092 0.00000 0.02728 0.02745 1.70094 D7 -2.24178 0.00050 0.00000 0.01069 0.01009 -2.23169 D8 -1.78079 0.00028 0.00000 0.00163 0.00166 -1.77913 D9 -0.00035 -0.00005 0.00000 -0.00049 -0.00048 -0.00083 D10 -2.99510 0.00026 0.00000 0.01046 0.01050 -2.98459 D11 3.00011 -0.00034 0.00000 -0.01277 -0.01280 2.98731 D12 0.00536 -0.00002 0.00000 -0.00183 -0.00182 0.00355 D13 -3.01885 0.00074 0.00000 0.02536 0.02552 -2.99333 D14 0.48642 0.00120 0.00000 0.04021 0.04030 0.52672 D15 -0.02565 0.00042 0.00000 0.01417 0.01428 -0.01137 D16 -2.80357 0.00088 0.00000 0.02902 0.02906 -2.77451 D17 -1.70502 -0.00075 0.00000 -0.01643 -0.01641 -1.72143 D18 -1.23946 -0.00101 0.00000 -0.02607 -0.02566 -1.26511 D19 1.78122 -0.00025 0.00000 -0.00182 -0.00172 1.77950 D20 2.24678 -0.00051 0.00000 -0.01145 -0.01097 2.23582 D21 2.66063 -0.00014 0.00000 0.01462 0.01469 2.67531 D22 -0.02296 0.00026 0.00000 0.00963 0.00961 -0.01334 D23 0.02299 -0.00008 0.00000 -0.00653 -0.00658 0.01640 D24 -2.66059 0.00032 0.00000 -0.01153 -0.01166 -2.67225 D25 -2.13060 -0.00041 0.00000 -0.01968 -0.01950 -2.15010 D26 -3.13765 -0.00078 0.00000 -0.02168 -0.02169 3.12385 D27 -0.57004 -0.00158 0.00000 -0.06076 -0.06005 -0.63009 D28 2.01562 0.00028 0.00000 0.00934 0.00950 2.02512 D29 -2.20016 0.00027 0.00000 0.01019 0.01018 -2.18998 D30 -0.29557 0.00051 0.00000 0.01738 0.01708 -0.27849 D31 -2.03802 0.00005 0.00000 -0.00052 -0.00073 -2.03875 D32 0.26419 -0.00029 0.00000 -0.00996 -0.00980 0.25439 D33 2.16711 0.00010 0.00000 -0.00179 -0.00174 2.16537 D34 2.12174 0.00067 0.00000 0.02440 0.02419 2.14592 D35 0.57688 0.00155 0.00000 0.05375 0.05335 0.63022 D36 3.11165 0.00117 0.00000 0.02963 0.02967 3.14132 D37 0.99863 0.00054 0.00000 0.01552 0.01567 1.01429 D38 -2.00018 0.00083 0.00000 0.02800 0.02819 -1.97199 D39 -0.88151 -0.00034 0.00000 -0.00928 -0.00951 -0.89102 D40 1.25688 -0.00031 0.00000 -0.00896 -0.00886 1.24802 D41 -3.01451 -0.00035 0.00000 -0.00884 -0.00882 -3.02332 D42 1.22972 -0.00023 0.00000 -0.00682 -0.00706 1.22266 D43 -2.91507 -0.00021 0.00000 -0.00649 -0.00641 -2.92148 D44 -0.90328 -0.00025 0.00000 -0.00638 -0.00636 -0.90964 D45 -3.07980 0.00020 0.00000 0.00722 0.00678 -3.07302 D46 -0.94141 0.00022 0.00000 0.00755 0.00743 -0.93398 D47 1.07038 0.00018 0.00000 0.00766 0.00748 1.07786 D48 -1.01323 -0.00033 0.00000 -0.00841 -0.00847 -1.02170 D49 1.97997 -0.00065 0.00000 -0.01960 -0.01971 1.96025 D50 0.87073 0.00028 0.00000 0.00904 0.00921 0.87993 D51 3.00413 0.00034 0.00000 0.00912 0.00900 3.01313 D52 -1.26877 0.00022 0.00000 0.00921 0.00899 -1.25978 D53 3.06342 -0.00022 0.00000 -0.00514 -0.00469 3.05873 D54 -1.08636 -0.00016 0.00000 -0.00506 -0.00489 -1.09125 D55 0.92393 -0.00029 0.00000 -0.00497 -0.00491 0.91902 D56 -1.25316 0.00044 0.00000 0.01118 0.01151 -1.24165 D57 0.88025 0.00049 0.00000 0.01126 0.01131 0.89155 D58 2.89053 0.00037 0.00000 0.01135 0.01129 2.90182 D59 0.00743 -0.00001 0.00000 -0.00044 -0.00036 0.00707 D60 -1.81805 0.00003 0.00000 0.00717 0.00709 -1.81097 D61 1.78155 0.00043 0.00000 0.00218 0.00201 1.78356 D62 -1.79708 -0.00017 0.00000 0.00701 0.00724 -1.78983 D63 1.84847 -0.00012 0.00000 -0.01414 -0.01403 1.83444 Item Value Threshold Converged? Maximum Force 0.004276 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.096913 0.001800 NO RMS Displacement 0.015992 0.001200 NO Predicted change in Energy=-2.356606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205322 2.777802 -0.113537 2 6 0 1.169189 2.809392 0.000040 3 6 0 1.926354 1.634843 -0.010043 4 6 0 1.329730 0.396111 -0.133026 5 6 0 0.053476 0.402810 1.527292 6 6 0 -0.695123 1.565223 1.548618 7 1 0 -0.723730 1.979080 -0.663598 8 1 0 -0.795155 3.691096 0.041130 9 1 0 1.674190 3.756914 0.247694 10 1 0 2.998980 1.700296 0.233375 11 1 0 1.926523 -0.516827 0.001111 12 1 0 0.391201 0.250050 -0.687693 13 1 0 -0.408247 -0.538632 1.192047 14 1 0 0.894944 0.287472 2.226659 15 1 0 -0.433211 2.368503 2.252573 16 1 0 -1.745098 1.552606 1.219852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379558 0.000000 3 C 2.420973 1.397485 0.000000 4 C 2.833588 2.422272 1.380413 0.000000 5 C 2.898256 3.060874 2.718267 2.094165 0.000000 6 C 2.114950 2.724281 3.050641 2.880065 1.382772 7 H 1.099669 2.170940 2.751106 2.646507 2.808679 8 H 1.098149 2.153542 3.411365 3.924588 3.706977 9 H 2.149817 1.101887 2.152487 3.399793 3.938794 10 H 3.398370 2.152364 1.101845 2.149777 3.468960 11 H 3.925874 3.411346 2.151698 1.098913 2.585202 12 H 2.659892 2.761969 2.175674 1.099922 2.245786 13 H 3.569939 3.888244 3.408720 2.376999 1.100859 14 H 3.590105 3.375370 2.807499 2.401865 1.100221 15 H 2.412040 2.799280 3.350408 3.562214 2.151010 16 H 2.376961 3.400076 3.872850 3.552791 2.156714 6 7 8 9 10 6 C 0.000000 7 H 2.250777 0.000000 8 H 2.608038 1.852766 0.000000 9 H 3.479878 3.121084 2.478844 0.000000 10 H 3.923583 3.839382 4.289021 2.446416 0.000000 11 H 3.688188 3.700707 5.011561 4.288278 2.473811 12 H 2.812626 2.057474 3.712064 3.849558 3.122834 13 H 2.153055 3.143537 4.400558 4.866216 4.188203 14 H 2.149582 3.719575 4.383792 4.069466 3.224317 15 H 1.099732 2.956367 2.602064 3.223098 4.037771 16 H 1.100315 2.184595 2.620099 4.182773 4.847806 11 12 13 14 15 11 H 0.000000 12 H 1.849261 0.000000 13 H 2.621060 2.189648 0.000000 14 H 2.581495 2.957805 1.857734 0.000000 15 H 4.354601 3.716539 3.094636 2.468878 0.000000 16 H 4.387332 3.146291 2.482180 3.095811 1.858292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463772 -1.395915 0.498941 2 6 0 1.311159 -0.623400 -0.268089 3 6 0 1.222675 0.771282 -0.268157 4 6 0 0.283615 1.431940 0.498157 5 6 0 -1.490673 0.608819 -0.250109 6 6 0 -1.409080 -0.771510 -0.259715 7 1 0 0.039161 -1.027618 1.444104 8 1 0 0.448257 -2.487382 0.378989 9 1 0 1.973715 -1.106997 -1.003827 10 1 0 1.816233 1.334344 -1.006203 11 1 0 0.139388 2.514652 0.377562 12 1 0 -0.085615 1.026055 1.451443 13 1 0 -2.072087 1.116575 0.534768 14 1 0 -1.397977 1.163561 -1.195707 15 1 0 -1.237070 -1.300034 -1.208654 16 1 0 -1.912819 -1.360454 0.521364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4127560 3.8627288 2.4419426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3270124416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.113378501792 A.U. after 12 cycles Convg = 0.8756D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.64D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.28D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.94D-04 Max=7.09D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.42D-04 Max=1.36D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.93D-05 Max=2.86D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.79D-06 Max=7.31D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.10D-06 Max=1.06D-05 LinEq1: Iter= 8 NonCon= 19 RMS=1.77D-07 Max=9.36D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.74D-08 Max=8.08D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.07D-09 Max=8.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000732992 -0.001598726 0.001140301 2 6 0.000089358 0.000809281 -0.000551327 3 6 0.000588508 -0.000121720 -0.000508798 4 6 -0.001111475 -0.001123640 0.000696112 5 6 -0.000693011 -0.000970009 0.006345281 6 6 -0.000852458 0.000698598 0.005204924 7 1 0.000657676 0.002100249 -0.006887715 8 1 -0.000049054 -0.000157805 0.000808457 9 1 -0.000017843 0.000008185 -0.000016624 10 1 0.000026338 -0.000008012 -0.000143105 11 1 -0.000126169 0.000046876 0.000912226 12 1 0.002089320 0.000619028 -0.006902871 13 1 -0.000062564 -0.000271459 0.000379226 14 1 0.000619106 -0.000183671 -0.000730242 15 1 -0.000033219 0.000547801 -0.000574526 16 1 -0.000391522 -0.000394975 0.000828681 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902871 RMS 0.001978988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002689228 RMS 0.000559714 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06918 0.00115 0.00618 0.00770 0.00983 Eigenvalues --- 0.01060 0.01102 0.01328 0.01511 0.02000 Eigenvalues --- 0.02032 0.02120 0.02205 0.02236 0.02268 Eigenvalues --- 0.02597 0.02663 0.03333 0.03543 0.04208 Eigenvalues --- 0.04289 0.04620 0.04762 0.05114 0.07271 Eigenvalues --- 0.11528 0.11587 0.13689 0.27351 0.29538 Eigenvalues --- 0.34494 0.34569 0.35065 0.35449 0.35905 Eigenvalues --- 0.36353 0.36478 0.37347 0.42670 0.53204 Eigenvalues --- 0.57259 0.633791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 A31 A30 D14 1 0.48393 0.46765 0.17041 0.16651 -0.16232 D1 R12 D36 R15 D26 1 0.15924 0.15186 -0.14434 0.14284 0.14264 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04913 -0.11208 0.00053 -0.06918 2 R2 0.05421 -0.00212 -0.00003 0.00115 3 R3 0.00124 -0.00080 -0.00047 0.00618 4 R4 -0.07133 0.12327 -0.00012 0.00770 5 R5 0.00147 0.00125 0.00006 0.00983 6 R6 0.01837 -0.11421 0.00033 0.01060 7 R7 0.00145 0.00137 0.00588 0.01102 8 R8 0.00152 -0.00149 -0.00044 0.01328 9 R9 0.00653 -0.00355 -0.00047 0.01511 10 R10 0.04350 -0.14017 -0.00009 0.02000 11 R11 0.02027 0.05993 -0.00015 0.02032 12 R12 0.04889 0.15186 -0.00012 0.02120 13 R13 0.00223 -0.00515 0.00031 0.02205 14 R14 0.00200 -0.00453 -0.00053 0.02236 15 R15 0.04192 0.14284 0.00055 0.02268 16 R16 0.07285 0.05847 -0.00020 0.02597 17 R17 0.00182 -0.00352 -0.00107 0.02663 18 R18 0.00203 -0.00422 -0.00045 0.03333 19 R19 -0.36645 0.46765 0.00011 0.03543 20 R20 -0.41692 0.48393 -0.00002 0.04208 21 A1 -0.08094 0.00670 0.00007 0.04289 22 A2 0.00726 0.02091 -0.00112 0.04620 23 A3 0.03702 0.01210 0.00005 0.04762 24 A4 0.00984 0.02231 0.00011 0.05114 25 A5 -0.02269 0.01844 -0.00064 0.07271 26 A6 0.00635 -0.03754 -0.00014 0.11528 27 A7 -0.02258 0.02191 -0.00002 0.11587 28 A8 0.01864 -0.03764 -0.00006 0.13689 29 A9 -0.00377 0.01895 0.00007 0.27351 30 A10 0.00677 0.02249 -0.00005 0.29538 31 A11 0.01949 0.00901 0.00011 0.34494 32 A12 -0.08003 0.01286 0.00005 0.34569 33 A13 -0.03762 0.03308 0.00006 0.35065 34 A14 0.01428 0.03126 -0.00006 0.35449 35 A15 -0.01019 -0.02132 0.00000 0.35905 36 A16 -0.01524 -0.02174 -0.00005 0.36353 37 A17 0.07971 -0.06486 -0.00004 0.36478 38 A18 0.01370 -0.03782 -0.00002 0.37347 39 A19 0.06469 -0.09318 0.00047 0.42670 40 A20 -0.02415 -0.00383 0.00016 0.53204 41 A21 -0.00243 0.02999 0.00005 0.57259 42 A22 -0.00212 0.02995 0.00019 0.63379 43 A23 -0.01756 -0.02072 0.000001000.00000 44 A24 0.09801 -0.09185 0.000001000.00000 45 A25 -0.00875 -0.03937 0.000001000.00000 46 A26 0.09209 -0.06472 0.000001000.00000 47 A27 -0.01802 -0.02263 0.000001000.00000 48 A28 -0.02869 -0.00565 0.000001000.00000 49 A29 -0.13634 0.12282 0.000001000.00000 50 A30 -0.19921 0.16651 0.000001000.00000 51 A31 -0.22311 0.17041 0.000001000.00000 52 A32 -0.19321 0.12505 0.000001000.00000 53 A33 -0.10005 0.00399 0.000001000.00000 54 A34 0.17712 -0.13720 0.000001000.00000 55 A35 0.03760 0.00957 0.000001000.00000 56 A36 -0.07146 0.00241 0.000001000.00000 57 A37 0.01606 0.00799 0.000001000.00000 58 A38 0.21345 -0.14014 0.000001000.00000 59 A39 0.01165 -0.01388 0.000001000.00000 60 A40 0.02786 -0.05858 0.000001000.00000 61 A41 0.06087 -0.06297 0.000001000.00000 62 A42 0.03159 -0.00856 0.000001000.00000 63 A43 0.07086 -0.06246 0.000001000.00000 64 A44 -0.03148 -0.05890 0.000001000.00000 65 D1 -0.10599 0.15924 0.000001000.00000 66 D2 -0.05721 0.13829 0.000001000.00000 67 D3 0.00909 0.02390 0.000001000.00000 68 D4 0.05786 0.00295 0.000001000.00000 69 D5 0.00195 -0.04410 0.000001000.00000 70 D6 -0.00574 -0.07918 0.000001000.00000 71 D7 -0.11146 0.08625 0.000001000.00000 72 D8 -0.11915 0.05117 0.000001000.00000 73 D9 0.00489 0.00066 0.000001000.00000 74 D10 0.06122 -0.02437 0.000001000.00000 75 D11 -0.04582 0.02613 0.000001000.00000 76 D12 0.01051 0.00110 0.000001000.00000 77 D13 -0.03545 -0.01979 0.000001000.00000 78 D14 0.15082 -0.16232 0.000001000.00000 79 D15 -0.09047 0.00052 0.000001000.00000 80 D16 0.09580 -0.14201 0.000001000.00000 81 D17 -0.04706 0.08409 0.000001000.00000 82 D18 -0.03664 0.04842 0.000001000.00000 83 D19 0.11376 -0.05325 0.000001000.00000 84 D20 0.12417 -0.08891 0.000001000.00000 85 D21 -0.13431 0.13611 0.000001000.00000 86 D22 -0.04404 0.00201 0.000001000.00000 87 D23 -0.01808 -0.00272 0.000001000.00000 88 D24 0.07219 -0.13682 0.000001000.00000 89 D25 -0.17523 0.09344 0.000001000.00000 90 D26 -0.20749 0.14264 0.000001000.00000 91 D27 -0.14854 -0.04039 0.000001000.00000 92 D28 0.00882 -0.01759 0.000001000.00000 93 D29 -0.02434 0.01279 0.000001000.00000 94 D30 -0.05327 0.00027 0.000001000.00000 95 D31 -0.09971 0.01862 0.000001000.00000 96 D32 -0.04600 0.00102 0.000001000.00000 97 D33 -0.09688 -0.01268 0.000001000.00000 98 D34 0.10408 -0.09369 0.000001000.00000 99 D35 0.03883 0.03478 0.000001000.00000 100 D36 0.09869 -0.14434 0.000001000.00000 101 D37 0.03045 -0.00015 0.000001000.00000 102 D38 0.07922 -0.02111 0.000001000.00000 103 D39 -0.03537 0.02146 0.000001000.00000 104 D40 0.00263 0.02375 0.000001000.00000 105 D41 -0.02658 0.01604 0.000001000.00000 106 D42 -0.08970 0.00998 0.000001000.00000 107 D43 -0.05171 0.01227 0.000001000.00000 108 D44 -0.08091 0.00456 0.000001000.00000 109 D45 -0.01510 -0.00715 0.000001000.00000 110 D46 0.02289 -0.00487 0.000001000.00000 111 D47 -0.00631 -0.01257 0.000001000.00000 112 D48 -0.06311 0.00206 0.000001000.00000 113 D49 -0.11812 0.02237 0.000001000.00000 114 D50 0.06425 -0.02323 0.000001000.00000 115 D51 0.03828 -0.01633 0.000001000.00000 116 D52 0.01726 -0.02481 0.000001000.00000 117 D53 0.04740 0.00592 0.000001000.00000 118 D54 0.02143 0.01283 0.000001000.00000 119 D55 0.00041 0.00434 0.000001000.00000 120 D56 0.01013 -0.01093 0.000001000.00000 121 D57 -0.01584 -0.00403 0.000001000.00000 122 D58 -0.03686 -0.01251 0.000001000.00000 123 D59 -0.00076 0.00075 0.000001000.00000 124 D60 -0.11053 0.06984 0.000001000.00000 125 D61 -0.02026 -0.06426 0.000001000.00000 126 D62 -0.02454 0.06701 0.000001000.00000 127 D63 0.09169 -0.07182 0.000001000.00000 RFO step: Lambda0=3.985318378D-06 Lambda=-2.69048325D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.01642287 RMS(Int)= 0.00039347 Iteration 2 RMS(Cart)= 0.00031287 RMS(Int)= 0.00021487 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 0.00009 0.00000 0.00196 0.00193 2.60891 R2 2.07807 -0.00002 0.00000 0.00067 0.00108 2.07915 R3 2.07520 0.00001 0.00000 0.00070 0.00070 2.07590 R4 2.64086 0.00009 0.00000 0.00040 0.00032 2.64119 R5 2.08227 0.00000 0.00000 -0.00006 -0.00006 2.08221 R6 2.60860 0.00014 0.00000 0.00100 0.00095 2.60955 R7 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R8 2.07664 0.00000 0.00000 -0.00009 -0.00009 2.07655 R9 2.07855 0.00006 0.00000 0.00042 0.00064 2.07919 R10 2.61306 0.00024 0.00000 -0.00030 -0.00064 2.61242 R11 5.30764 0.00224 0.00000 0.10340 0.10340 5.41103 R12 4.24392 0.00269 0.00000 0.12104 0.12100 4.36492 R13 2.08032 0.00014 0.00000 -0.00073 -0.00073 2.07960 R14 2.07912 0.00003 0.00000 -0.00065 -0.00065 2.07846 R15 4.25335 0.00258 0.00000 0.11737 0.11724 4.37059 R16 5.31509 0.00230 0.00000 0.10287 0.10281 5.41790 R17 2.07819 0.00002 0.00000 -0.00010 -0.00010 2.07810 R18 2.07929 0.00013 0.00000 -0.00009 -0.00009 2.07920 R19 3.99668 0.00078 0.00000 0.00429 0.00442 4.00110 R20 3.95740 0.00109 0.00000 0.02799 0.02810 3.98550 A1 2.12646 -0.00006 0.00000 -0.00491 -0.00546 2.12100 A2 2.09961 -0.00008 0.00000 -0.00254 -0.00278 2.09683 A3 2.00568 0.00001 0.00000 -0.00112 -0.00074 2.00494 A4 2.11763 -0.00007 0.00000 -0.00122 -0.00149 2.11614 A5 2.08843 0.00002 0.00000 -0.00001 0.00009 2.08852 A6 2.06694 0.00002 0.00000 -0.00043 -0.00034 2.06660 A7 2.11844 -0.00007 0.00000 -0.00170 -0.00198 2.11647 A8 2.06680 0.00001 0.00000 -0.00042 -0.00031 2.06649 A9 2.08717 0.00003 0.00000 0.00069 0.00081 2.08798 A10 2.09428 -0.00003 0.00000 0.00032 0.00008 2.09436 A11 2.13280 -0.00023 0.00000 -0.00874 -0.00898 2.12381 A12 1.99833 0.00017 0.00000 0.00300 0.00333 2.00165 A13 2.09040 0.00000 0.00000 0.00242 0.00215 2.09255 A14 2.08561 0.00011 0.00000 0.00531 0.00562 2.09124 A15 0.80992 -0.00035 0.00000 -0.01178 -0.01167 0.79825 A16 1.69747 0.00009 0.00000 -0.00032 -0.00024 1.69723 A17 2.44388 -0.00030 0.00000 -0.01979 -0.02022 2.42366 A18 1.27087 0.00037 0.00000 0.00667 0.00677 1.27764 A19 2.09994 -0.00032 0.00000 -0.02295 -0.02329 2.07666 A20 2.00943 -0.00007 0.00000 0.00144 0.00122 2.01065 A21 2.08860 0.00005 0.00000 0.00336 0.00360 2.09220 A22 2.09712 -0.00008 0.00000 -0.00145 -0.00162 2.09550 A23 0.80849 -0.00036 0.00000 -0.01152 -0.01140 0.79710 A24 2.09194 -0.00023 0.00000 -0.01664 -0.01700 2.07494 A25 1.26223 0.00048 0.00000 0.01230 0.01250 1.27473 A26 2.43183 -0.00029 0.00000 -0.01583 -0.01612 2.41571 A27 1.69676 0.00015 0.00000 0.00310 0.00324 1.70000 A28 2.01186 -0.00003 0.00000 0.00011 0.00006 2.01192 A29 1.45755 -0.00074 0.00000 -0.04796 -0.04791 1.40963 A30 1.19816 -0.00072 0.00000 -0.04782 -0.04769 1.15047 A31 1.18308 -0.00062 0.00000 -0.03771 -0.03772 1.14536 A32 1.43691 -0.00059 0.00000 -0.03688 -0.03690 1.40002 A33 1.75094 -0.00004 0.00000 -0.00814 -0.00805 1.74289 A34 1.43791 0.00099 0.00000 0.05858 0.05891 1.49683 A35 1.81496 -0.00053 0.00000 -0.02254 -0.02299 1.79197 A36 1.76185 -0.00012 0.00000 -0.01371 -0.01355 1.74830 A37 1.80992 -0.00047 0.00000 -0.01916 -0.01957 1.79035 A38 1.45073 0.00089 0.00000 0.05011 0.05033 1.50106 A39 1.92287 -0.00011 0.00000 -0.00204 -0.00216 1.92071 A40 1.58223 0.00010 0.00000 -0.00536 -0.00532 1.57691 A41 1.60834 -0.00009 0.00000 -0.01274 -0.01275 1.59558 A42 1.92247 -0.00015 0.00000 -0.00203 -0.00220 1.92027 A43 1.59993 0.00001 0.00000 -0.00699 -0.00686 1.59307 A44 1.56354 0.00029 0.00000 0.00435 0.00431 1.56785 D1 -0.51105 -0.00080 0.00000 -0.04831 -0.04844 -0.55949 D2 2.78586 -0.00060 0.00000 -0.03569 -0.03578 2.75007 D3 2.98682 -0.00038 0.00000 -0.01942 -0.01956 2.96726 D4 0.00054 -0.00019 0.00000 -0.00681 -0.00690 -0.00636 D5 1.24838 0.00068 0.00000 0.03388 0.03340 1.28179 D6 1.70094 0.00056 0.00000 0.02633 0.02649 1.72742 D7 -2.23169 0.00027 0.00000 0.00622 0.00561 -2.22607 D8 -1.77913 0.00015 0.00000 -0.00133 -0.00131 -1.78044 D9 -0.00083 -0.00002 0.00000 0.00021 0.00023 -0.00060 D10 -2.98459 0.00017 0.00000 0.01050 0.01055 -2.97404 D11 2.98731 -0.00021 0.00000 -0.01221 -0.01224 2.97507 D12 0.00355 -0.00002 0.00000 -0.00193 -0.00192 0.00163 D13 -2.99333 0.00047 0.00000 0.02355 0.02370 -2.96962 D14 0.52672 0.00074 0.00000 0.03995 0.04006 0.56678 D15 -0.01137 0.00028 0.00000 0.01304 0.01315 0.00178 D16 -2.77451 0.00054 0.00000 0.02945 0.02950 -2.74500 D17 -1.72143 -0.00042 0.00000 -0.01503 -0.01502 -1.73645 D18 -1.26511 -0.00057 0.00000 -0.02368 -0.02328 -1.28840 D19 1.77950 -0.00013 0.00000 0.00092 0.00100 1.78051 D20 2.23582 -0.00028 0.00000 -0.00773 -0.00726 2.22856 D21 2.67531 0.00000 0.00000 0.01406 0.01413 2.68944 D22 -0.01334 0.00017 0.00000 0.00899 0.00898 -0.00437 D23 0.01640 -0.00007 0.00000 -0.00752 -0.00757 0.00883 D24 -2.67225 0.00009 0.00000 -0.01260 -0.01273 -2.68498 D25 -2.15010 -0.00028 0.00000 -0.02022 -0.02010 -2.17020 D26 3.12385 -0.00047 0.00000 -0.02225 -0.02229 3.10156 D27 -0.63009 -0.00101 0.00000 -0.05742 -0.05671 -0.68680 D28 2.02512 0.00018 0.00000 0.00841 0.00855 2.03367 D29 -2.18998 0.00018 0.00000 0.00978 0.00977 -2.18021 D30 -0.27849 0.00032 0.00000 0.01763 0.01734 -0.26116 D31 -2.03875 0.00001 0.00000 -0.00101 -0.00121 -2.03996 D32 0.25439 -0.00018 0.00000 -0.00930 -0.00913 0.24526 D33 2.16537 0.00005 0.00000 -0.00082 -0.00078 2.16459 D34 2.14592 0.00041 0.00000 0.02325 0.02305 2.16897 D35 0.63022 0.00098 0.00000 0.05179 0.05140 0.68163 D36 3.14132 0.00071 0.00000 0.03006 0.03012 -3.11174 D37 1.01429 0.00034 0.00000 0.01548 0.01563 1.02992 D38 -1.97199 0.00053 0.00000 0.02810 0.02829 -1.94370 D39 -0.89102 -0.00022 0.00000 -0.00900 -0.00922 -0.90024 D40 1.24802 -0.00019 0.00000 -0.00903 -0.00894 1.23908 D41 -3.02332 -0.00022 0.00000 -0.00883 -0.00881 -3.03213 D42 1.22266 -0.00015 0.00000 -0.00588 -0.00610 1.21656 D43 -2.92148 -0.00012 0.00000 -0.00591 -0.00582 -2.92730 D44 -0.90964 -0.00015 0.00000 -0.00571 -0.00569 -0.91533 D45 -3.07302 0.00009 0.00000 0.00628 0.00586 -3.06716 D46 -0.93398 0.00012 0.00000 0.00625 0.00614 -0.92784 D47 1.07786 0.00009 0.00000 0.00644 0.00627 1.08413 D48 -1.02170 -0.00021 0.00000 -0.00980 -0.00987 -1.03157 D49 1.96025 -0.00041 0.00000 -0.02030 -0.02042 1.93983 D50 0.87993 0.00018 0.00000 0.01041 0.01056 0.89050 D51 3.01313 0.00020 0.00000 0.01018 0.01006 3.02319 D52 -1.25978 0.00014 0.00000 0.01098 0.01076 -1.24902 D53 3.05873 -0.00010 0.00000 -0.00292 -0.00249 3.05625 D54 -1.09125 -0.00008 0.00000 -0.00315 -0.00299 -1.09424 D55 0.91902 -0.00014 0.00000 -0.00235 -0.00228 0.91674 D56 -1.24165 0.00028 0.00000 0.01133 0.01167 -1.22998 D57 0.89155 0.00030 0.00000 0.01111 0.01116 0.90272 D58 2.90182 0.00023 0.00000 0.01191 0.01187 2.91369 D59 0.00707 0.00000 0.00000 -0.00130 -0.00122 0.00586 D60 -1.81097 0.00005 0.00000 0.00717 0.00708 -1.80389 D61 1.78356 0.00022 0.00000 0.00209 0.00192 1.78548 D62 -1.78983 -0.00005 0.00000 0.00559 0.00584 -1.78400 D63 1.83444 -0.00013 0.00000 -0.01599 -0.01587 1.81857 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.096700 0.001800 NO RMS Displacement 0.016447 0.001200 NO Predicted change in Energy=-1.329849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211050 2.769007 -0.118833 2 6 0 1.163769 2.803546 0.002315 3 6 0 1.922374 1.629746 -0.010157 4 6 0 1.325133 0.391812 -0.143389 5 6 0 0.055131 0.407892 1.540319 6 6 0 -0.692846 1.570355 1.558671 7 1 0 -0.716767 1.994645 -0.714770 8 1 0 -0.803182 3.677580 0.056154 9 1 0 1.664093 3.748229 0.269404 10 1 0 2.991359 1.693825 0.249110 11 1 0 1.915201 -0.522296 0.010645 12 1 0 0.409170 0.252929 -0.736935 13 1 0 -0.405448 -0.535524 1.210352 14 1 0 0.911603 0.297804 2.221541 15 1 0 -0.424020 2.383842 2.248068 16 1 0 -1.745817 1.553347 1.239998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380578 0.000000 3 C 2.420996 1.397657 0.000000 4 C 2.830462 2.421514 1.380916 0.000000 5 C 2.898017 3.055109 2.717259 2.109037 0.000000 6 C 2.117289 2.718460 3.050266 2.891057 1.382435 7 H 1.100240 2.169089 2.755847 2.657989 2.863396 8 H 1.098520 2.153074 3.409791 3.919925 3.691925 9 H 2.150758 1.101856 2.152402 3.398651 3.919417 10 H 3.398061 2.152319 1.101842 2.150722 3.455761 11 H 3.920508 3.409685 2.152155 1.098864 2.581669 12 H 2.664089 2.760717 2.171087 1.100261 2.309815 13 H 3.567134 3.882162 3.405406 2.384843 1.100475 14 H 3.583928 3.356679 2.788584 2.402653 1.099876 15 H 2.407473 2.782198 3.342723 3.570264 2.152875 16 H 2.383225 3.400080 3.876125 3.562815 2.155382 6 7 8 9 10 6 C 0.000000 7 H 2.312818 0.000000 8 H 2.590392 1.853122 0.000000 9 H 3.458396 3.116432 2.477481 0.000000 10 H 3.911977 3.843144 4.286147 2.445940 0.000000 11 H 3.684764 3.713284 5.003063 4.285720 2.475111 12 H 2.867030 2.074078 3.718470 3.847684 3.117077 13 H 2.153752 3.194490 4.386412 4.849631 4.175199 14 H 2.152450 3.762018 4.364891 4.035159 3.188219 15 H 1.099681 3.002596 2.573326 3.183845 4.017059 16 H 1.100267 2.252733 2.608144 4.169777 4.841738 11 12 13 14 15 11 H 0.000000 12 H 1.851481 0.000000 13 H 2.612448 2.253262 0.000000 14 H 2.562779 3.001172 1.857838 0.000000 15 H 4.350133 3.761016 3.098370 2.477124 0.000000 16 H 4.384365 3.200519 2.482106 3.098660 1.858245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417616 -1.406469 0.506266 2 6 0 1.281125 -0.667074 -0.277087 3 6 0 1.243430 0.730074 -0.277594 4 6 0 0.340767 1.422950 0.504742 5 6 0 -1.472676 0.655641 -0.250705 6 6 0 -1.436612 -0.726311 -0.256714 7 1 0 0.061216 -1.034427 1.478424 8 1 0 0.347896 -2.494796 0.374252 9 1 0 1.904042 -1.174932 -1.030839 10 1 0 1.836876 1.270085 -1.032754 11 1 0 0.216258 2.506533 0.371157 12 1 0 0.007598 1.038957 1.480509 13 1 0 -2.032120 1.186300 0.534451 14 1 0 -1.346789 1.210139 -1.192198 15 1 0 -1.273951 -1.265898 -1.201004 16 1 0 -1.962922 -1.294821 0.524556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950747 3.8573840 2.4471391 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2524008383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112039681981 A.U. after 12 cycles Convg = 0.8890D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=2.84D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.67D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=2.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.32D-04 Max=5.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.43D-04 Max=1.17D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.04D-05 Max=1.81D-04 LinEq1: Iter= 6 NonCon= 51 RMS=5.02D-06 Max=4.86D-05 LinEq1: Iter= 7 NonCon= 51 RMS=7.44D-07 Max=5.51D-06 LinEq1: Iter= 8 NonCon= 15 RMS=1.40D-07 Max=9.05D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-08 Max=9.27D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-09 Max=8.30D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000322272 -0.000715189 0.000413640 2 6 -0.000033245 0.000459643 -0.000239966 3 6 0.000292216 -0.000158738 -0.000161865 4 6 -0.000431294 -0.000511305 0.000199294 5 6 -0.000350610 -0.000514552 0.003079271 6 6 -0.000459233 0.000288221 0.002519673 7 1 0.000295056 0.001100819 -0.003095041 8 1 -0.000044692 -0.000081239 0.000309974 9 1 -0.000008998 0.000001389 -0.000002272 10 1 0.000009930 -0.000004559 -0.000060682 11 1 -0.000093299 -0.000000730 0.000365633 12 1 0.001026547 0.000206209 -0.003130489 13 1 -0.000014583 -0.000139702 0.000136717 14 1 0.000312439 -0.000038592 -0.000383896 15 1 0.000000985 0.000259547 -0.000298098 16 1 -0.000178947 -0.000151223 0.000348107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003130489 RMS 0.000922353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001247009 RMS 0.000260057 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06751 0.00118 0.00723 0.00764 0.00908 Eigenvalues --- 0.01047 0.01056 0.01338 0.01524 0.02009 Eigenvalues --- 0.02027 0.02133 0.02209 0.02272 0.02290 Eigenvalues --- 0.02615 0.02672 0.03387 0.03550 0.04166 Eigenvalues --- 0.04254 0.04696 0.04712 0.05056 0.07156 Eigenvalues --- 0.11513 0.11553 0.13649 0.27287 0.29623 Eigenvalues --- 0.34537 0.34589 0.35105 0.35467 0.35884 Eigenvalues --- 0.36341 0.36437 0.37379 0.42695 0.53331 Eigenvalues --- 0.57011 0.631711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 D14 A31 D1 1 0.47744 0.47106 -0.16370 0.16308 0.16250 A30 R12 R15 D16 D2 1 0.16159 0.15869 0.15498 -0.14526 0.14377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04965 -0.11307 0.00041 -0.06751 2 R2 0.05869 -0.00576 -0.00004 0.00118 3 R3 0.00140 -0.00128 -0.00018 0.00723 4 R4 -0.06964 0.12275 -0.00009 0.00764 5 R5 0.00141 0.00131 -0.00006 0.00908 6 R6 0.01758 -0.11391 0.00276 0.01047 7 R7 0.00140 0.00135 0.00002 0.01056 8 R8 0.00152 -0.00157 -0.00018 0.01338 9 R9 0.00859 -0.00632 -0.00022 0.01524 10 R10 0.04294 -0.13947 0.00001 0.02009 11 R11 0.03858 0.06647 -0.00004 0.02027 12 R12 0.06757 0.15869 0.00003 0.02133 13 R13 0.00209 -0.00444 0.00010 0.02209 14 R14 0.00188 -0.00412 -0.00018 0.02272 15 R15 0.06055 0.15498 0.00025 0.02290 16 R16 0.08995 0.06554 -0.00006 0.02615 17 R17 0.00181 -0.00370 -0.00043 0.02672 18 R18 0.00201 -0.00409 -0.00011 0.03387 19 R19 -0.35590 0.47106 0.00004 0.03550 20 R20 -0.39986 0.47744 -0.00003 0.04166 21 A1 -0.08480 0.01112 0.00003 0.04254 22 A2 0.00623 0.02145 0.00000 0.04696 23 A3 0.03768 0.01306 0.00043 0.04712 24 A4 0.00953 0.02215 0.00003 0.05056 25 A5 -0.02257 0.01844 -0.00021 0.07156 26 A6 0.00565 -0.03740 -0.00006 0.11513 27 A7 -0.02409 0.02188 0.00001 0.11553 28 A8 0.01806 -0.03738 -0.00004 0.13649 29 A9 -0.00242 0.01870 0.00005 0.27287 30 A10 0.00614 0.02218 -0.00008 0.29623 31 A11 0.01829 0.01201 0.00007 0.34537 32 A12 -0.08189 0.01344 0.00002 0.34589 33 A13 -0.03667 0.03130 0.00001 0.35105 34 A14 0.01724 0.03108 -0.00004 0.35467 35 A15 -0.01057 -0.02444 0.00000 0.35884 36 A16 -0.01156 -0.02593 -0.00002 0.36341 37 A17 0.07174 -0.06519 -0.00002 0.36437 38 A18 0.01761 -0.04014 -0.00001 0.37379 39 A19 0.05541 -0.09008 0.00020 0.42695 40 A20 -0.02302 -0.00525 0.00018 0.53331 41 A21 -0.00092 0.03068 0.00002 0.57011 42 A22 -0.00192 0.02991 0.00016 0.63171 43 A23 -0.01746 -0.02411 0.000001000.00000 44 A24 0.09081 -0.08941 0.000001000.00000 45 A25 -0.00447 -0.04109 0.000001000.00000 46 A26 0.08698 -0.06475 0.000001000.00000 47 A27 -0.01485 -0.02643 0.000001000.00000 48 A28 -0.02907 -0.00606 0.000001000.00000 49 A29 -0.13873 0.11918 0.000001000.00000 50 A30 -0.19944 0.16159 0.000001000.00000 51 A31 -0.22174 0.16308 0.000001000.00000 52 A32 -0.19419 0.12005 0.000001000.00000 53 A33 -0.09867 -0.00086 0.000001000.00000 54 A34 0.18433 -0.13558 0.000001000.00000 55 A35 0.03250 0.00717 0.000001000.00000 56 A36 -0.07141 -0.00146 0.000001000.00000 57 A37 0.01252 0.00648 0.000001000.00000 58 A38 0.21958 -0.13665 0.000001000.00000 59 A39 0.00928 -0.01209 0.000001000.00000 60 A40 0.02649 -0.05847 0.000001000.00000 61 A41 0.05811 -0.06358 0.000001000.00000 62 A42 0.03032 -0.00985 0.000001000.00000 63 A43 0.07024 -0.06325 0.000001000.00000 64 A44 -0.03192 -0.05888 0.000001000.00000 65 D1 -0.11116 0.16250 0.000001000.00000 66 D2 -0.06002 0.14377 0.000001000.00000 67 D3 0.00567 0.01998 0.000001000.00000 68 D4 0.05681 0.00125 0.000001000.00000 69 D5 0.00130 -0.04603 0.000001000.00000 70 D6 -0.00531 -0.08337 0.000001000.00000 71 D7 -0.11456 0.09127 0.000001000.00000 72 D8 -0.12117 0.05393 0.000001000.00000 73 D9 0.00614 0.00022 0.000001000.00000 74 D10 0.06381 -0.02323 0.000001000.00000 75 D11 -0.04703 0.02387 0.000001000.00000 76 D12 0.01064 0.00041 0.000001000.00000 77 D13 -0.03280 -0.01846 0.000001000.00000 78 D14 0.15678 -0.16370 0.000001000.00000 79 D15 -0.08926 -0.00002 0.000001000.00000 80 D16 0.10031 -0.14526 0.000001000.00000 81 D17 -0.05150 0.08526 0.000001000.00000 82 D18 -0.03916 0.04757 0.000001000.00000 83 D19 0.11155 -0.05470 0.000001000.00000 84 D20 0.12389 -0.09239 0.000001000.00000 85 D21 -0.13101 0.13705 0.000001000.00000 86 D22 -0.04294 0.00047 0.000001000.00000 87 D23 -0.02122 -0.00136 0.000001000.00000 88 D24 0.06685 -0.13794 0.000001000.00000 89 D25 -0.17550 0.08974 0.000001000.00000 90 D26 -0.20967 0.14026 0.000001000.00000 91 D27 -0.16265 -0.03803 0.000001000.00000 92 D28 0.00829 -0.01606 0.000001000.00000 93 D29 -0.02395 0.01374 0.000001000.00000 94 D30 -0.04862 -0.00074 0.000001000.00000 95 D31 -0.10171 0.01667 0.000001000.00000 96 D32 -0.05163 0.00149 0.000001000.00000 97 D33 -0.09842 -0.01394 0.000001000.00000 98 D34 0.10173 -0.08979 0.000001000.00000 99 D35 0.04831 0.03532 0.000001000.00000 100 D36 0.09944 -0.14147 0.000001000.00000 101 D37 0.03120 0.00301 0.000001000.00000 102 D38 0.08234 -0.01572 0.000001000.00000 103 D39 -0.03492 0.01912 0.000001000.00000 104 D40 0.00331 0.02192 0.000001000.00000 105 D41 -0.02600 0.01404 0.000001000.00000 106 D42 -0.09368 0.00892 0.000001000.00000 107 D43 -0.05545 0.01172 0.000001000.00000 108 D44 -0.08476 0.00384 0.000001000.00000 109 D45 -0.01504 -0.00646 0.000001000.00000 110 D46 0.02320 -0.00366 0.000001000.00000 111 D47 -0.00611 -0.01154 0.000001000.00000 112 D48 -0.06399 -0.00233 0.000001000.00000 113 D49 -0.12046 0.01611 0.000001000.00000 114 D50 0.06542 -0.02022 0.000001000.00000 115 D51 0.03915 -0.01439 0.000001000.00000 116 D52 0.01799 -0.02258 0.000001000.00000 117 D53 0.04880 0.00573 0.000001000.00000 118 D54 0.02253 0.01157 0.000001000.00000 119 D55 0.00136 0.00338 0.000001000.00000 120 D56 0.01203 -0.00949 0.000001000.00000 121 D57 -0.01424 -0.00366 0.000001000.00000 122 D58 -0.03540 -0.01185 0.000001000.00000 123 D59 -0.00102 0.00033 0.000001000.00000 124 D60 -0.10987 0.07111 0.000001000.00000 125 D61 -0.02180 -0.06547 0.000001000.00000 126 D62 -0.02215 0.06627 0.000001000.00000 127 D63 0.08764 -0.07214 0.000001000.00000 RFO step: Lambda0=2.501202168D-06 Lambda=-7.10531091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01422270 RMS(Int)= 0.00026829 Iteration 2 RMS(Cart)= 0.00021241 RMS(Int)= 0.00014066 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60891 0.00003 0.00000 0.00208 0.00206 2.61097 R2 2.07915 -0.00005 0.00000 0.00072 0.00100 2.08015 R3 2.07590 0.00001 0.00000 0.00062 0.00062 2.07652 R4 2.64119 0.00016 0.00000 -0.00013 -0.00019 2.64100 R5 2.08221 0.00000 0.00000 -0.00003 -0.00003 2.08217 R6 2.60955 0.00005 0.00000 0.00144 0.00141 2.61096 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.07655 0.00000 0.00000 0.00002 0.00002 2.07657 R9 2.07919 0.00001 0.00000 0.00067 0.00085 2.08005 R10 2.61242 0.00015 0.00000 0.00064 0.00043 2.61286 R11 5.41103 0.00110 0.00000 0.09016 0.09015 5.50118 R12 4.36492 0.00125 0.00000 0.10125 0.10118 4.46609 R13 2.07960 0.00008 0.00000 -0.00047 -0.00047 2.07912 R14 2.07846 0.00001 0.00000 -0.00045 -0.00045 2.07801 R15 4.37059 0.00119 0.00000 0.09685 0.09674 4.46733 R16 5.41790 0.00112 0.00000 0.08637 0.08633 5.50423 R17 2.07810 0.00001 0.00000 -0.00008 -0.00008 2.07802 R18 2.07920 0.00007 0.00000 -0.00008 -0.00008 2.07913 R19 4.00110 0.00041 0.00000 0.00321 0.00335 4.00445 R20 3.98550 0.00053 0.00000 0.01887 0.01898 4.00448 A1 2.12100 -0.00004 0.00000 -0.00428 -0.00462 2.11638 A2 2.09683 -0.00002 0.00000 -0.00211 -0.00228 2.09455 A3 2.00494 0.00000 0.00000 -0.00190 -0.00173 2.00321 A4 2.11614 -0.00003 0.00000 -0.00097 -0.00115 2.11499 A5 2.08852 0.00001 0.00000 -0.00022 -0.00016 2.08836 A6 2.06660 0.00001 0.00000 -0.00028 -0.00022 2.06639 A7 2.11647 -0.00002 0.00000 -0.00120 -0.00138 2.11508 A8 2.06649 0.00000 0.00000 -0.00022 -0.00015 2.06634 A9 2.08798 0.00001 0.00000 0.00024 0.00031 2.08830 A10 2.09436 0.00001 0.00000 0.00011 -0.00007 2.09429 A11 2.12381 -0.00011 0.00000 -0.00683 -0.00698 2.11683 A12 2.00165 0.00006 0.00000 0.00112 0.00129 2.00294 A13 2.09255 0.00000 0.00000 0.00164 0.00148 2.09403 A14 2.09124 0.00006 0.00000 0.00338 0.00357 2.09480 A15 0.79825 -0.00013 0.00000 -0.00832 -0.00821 0.79004 A16 1.69723 0.00006 0.00000 0.00326 0.00334 1.70057 A17 2.42366 -0.00017 0.00000 -0.01883 -0.01905 2.40461 A18 1.27764 0.00015 0.00000 0.00750 0.00758 1.28521 A19 2.07666 -0.00018 0.00000 -0.01842 -0.01868 2.05798 A20 2.01065 -0.00002 0.00000 0.00134 0.00123 2.01188 A21 2.09220 0.00003 0.00000 0.00225 0.00240 2.09460 A22 2.09550 -0.00003 0.00000 -0.00108 -0.00119 2.09431 A23 0.79710 -0.00013 0.00000 -0.00760 -0.00751 0.78959 A24 2.07494 -0.00015 0.00000 -0.01552 -0.01575 2.05918 A25 1.27473 0.00021 0.00000 0.01103 0.01117 1.28589 A26 2.41571 -0.00015 0.00000 -0.01299 -0.01319 2.40253 A27 1.70000 0.00008 0.00000 0.00289 0.00302 1.70301 A28 2.01192 -0.00002 0.00000 0.00012 0.00010 2.01202 A29 1.40963 -0.00032 0.00000 -0.04090 -0.04085 1.36879 A30 1.15047 -0.00031 0.00000 -0.03960 -0.03952 1.11095 A31 1.14536 -0.00027 0.00000 -0.03388 -0.03386 1.11149 A32 1.40002 -0.00026 0.00000 -0.03235 -0.03236 1.36765 A33 1.74289 -0.00004 0.00000 -0.00814 -0.00810 1.73479 A34 1.49683 0.00045 0.00000 0.04938 0.04962 1.54645 A35 1.79197 -0.00023 0.00000 -0.01677 -0.01706 1.77491 A36 1.74830 -0.00008 0.00000 -0.01289 -0.01280 1.73550 A37 1.79035 -0.00021 0.00000 -0.01503 -0.01531 1.77504 A38 1.50106 0.00041 0.00000 0.04455 0.04473 1.54579 A39 1.92071 -0.00004 0.00000 -0.00159 -0.00170 1.91901 A40 1.57691 0.00003 0.00000 -0.00324 -0.00321 1.57370 A41 1.59558 -0.00007 0.00000 -0.00969 -0.00967 1.58591 A42 1.92027 -0.00006 0.00000 -0.00141 -0.00151 1.91876 A43 1.59307 -0.00001 0.00000 -0.00642 -0.00632 1.58675 A44 1.56785 0.00012 0.00000 0.00484 0.00480 1.57265 D1 -0.55949 -0.00035 0.00000 -0.04051 -0.04061 -0.60010 D2 2.75007 -0.00026 0.00000 -0.03022 -0.03029 2.71979 D3 2.96726 -0.00017 0.00000 -0.01472 -0.01481 2.95244 D4 -0.00636 -0.00008 0.00000 -0.00442 -0.00448 -0.01085 D5 1.28179 0.00028 0.00000 0.02526 0.02492 1.30671 D6 1.72742 0.00023 0.00000 0.02044 0.02056 1.74798 D7 -2.22607 0.00009 0.00000 0.00072 0.00031 -2.22577 D8 -1.78044 0.00005 0.00000 -0.00409 -0.00406 -1.78449 D9 -0.00060 0.00000 0.00000 0.00060 0.00061 0.00001 D10 -2.97404 0.00008 0.00000 0.00868 0.00871 -2.96533 D11 2.97507 -0.00009 0.00000 -0.00956 -0.00958 2.96548 D12 0.00163 -0.00001 0.00000 -0.00149 -0.00148 0.00015 D13 -2.96962 0.00020 0.00000 0.01730 0.01740 -2.95222 D14 0.56678 0.00031 0.00000 0.03376 0.03384 0.60062 D15 0.00178 0.00012 0.00000 0.00908 0.00915 0.01093 D16 -2.74500 0.00023 0.00000 0.02555 0.02560 -2.71941 D17 -1.73645 -0.00016 0.00000 -0.01199 -0.01200 -1.74845 D18 -1.28840 -0.00022 0.00000 -0.01849 -0.01822 -1.30662 D19 1.78051 -0.00004 0.00000 0.00376 0.00381 1.78431 D20 2.22856 -0.00011 0.00000 -0.00274 -0.00241 2.22615 D21 2.68944 0.00003 0.00000 0.00859 0.00864 2.69808 D22 -0.00437 0.00008 0.00000 0.00530 0.00529 0.00092 D23 0.00883 -0.00004 0.00000 -0.00731 -0.00734 0.00149 D24 -2.68498 0.00001 0.00000 -0.01061 -0.01069 -2.69567 D25 -2.17020 -0.00013 0.00000 -0.01718 -0.01712 -2.18733 D26 3.10156 -0.00021 0.00000 -0.01877 -0.01880 3.08276 D27 -0.68680 -0.00044 0.00000 -0.04148 -0.04105 -0.72785 D28 2.03367 0.00008 0.00000 0.00640 0.00649 2.04015 D29 -2.18021 0.00008 0.00000 0.00948 0.00949 -2.17073 D30 -0.26116 0.00015 0.00000 0.01683 0.01665 -0.24451 D31 -2.03996 -0.00001 0.00000 -0.00086 -0.00098 -2.04094 D32 0.24526 -0.00008 0.00000 -0.00555 -0.00545 0.23982 D33 2.16459 0.00002 0.00000 0.00176 0.00176 2.16636 D34 2.16897 0.00017 0.00000 0.01864 0.01852 2.18749 D35 0.68163 0.00044 0.00000 0.04262 0.04237 0.72400 D36 -3.11174 0.00031 0.00000 0.02678 0.02683 -3.08492 D37 1.02992 0.00015 0.00000 0.01232 0.01241 1.04234 D38 -1.94370 0.00024 0.00000 0.02262 0.02274 -1.92096 D39 -0.90024 -0.00010 0.00000 -0.00555 -0.00568 -0.90593 D40 1.23908 -0.00008 0.00000 -0.00631 -0.00625 1.23284 D41 -3.03213 -0.00010 0.00000 -0.00613 -0.00610 -3.03824 D42 1.21656 -0.00007 0.00000 -0.00223 -0.00238 1.21419 D43 -2.92730 -0.00005 0.00000 -0.00300 -0.00294 -2.93024 D44 -0.91533 -0.00007 0.00000 -0.00281 -0.00280 -0.91813 D45 -3.06716 0.00002 0.00000 0.00601 0.00575 -3.06141 D46 -0.92784 0.00004 0.00000 0.00524 0.00519 -0.92265 D47 1.08413 0.00002 0.00000 0.00542 0.00533 1.08946 D48 -1.03157 -0.00010 0.00000 -0.00996 -0.01001 -1.04158 D49 1.93983 -0.00018 0.00000 -0.01817 -0.01826 1.92157 D50 0.89050 0.00009 0.00000 0.01139 0.01149 0.90198 D51 3.02319 0.00009 0.00000 0.01139 0.01131 3.03450 D52 -1.24902 0.00006 0.00000 0.01246 0.01232 -1.23670 D53 3.05625 -0.00002 0.00000 0.00095 0.00123 3.05748 D54 -1.09424 -0.00001 0.00000 0.00095 0.00105 -1.09319 D55 0.91674 -0.00004 0.00000 0.00202 0.00207 0.91880 D56 -1.22998 0.00013 0.00000 0.01123 0.01146 -1.21852 D57 0.90272 0.00013 0.00000 0.01123 0.01128 0.91400 D58 2.91369 0.00011 0.00000 0.01230 0.01229 2.92598 D59 0.00586 0.00000 0.00000 -0.00364 -0.00358 0.00227 D60 -1.80389 0.00004 0.00000 0.00427 0.00420 -1.79969 D61 1.78548 0.00009 0.00000 0.00097 0.00085 1.78633 D62 -1.78400 -0.00001 0.00000 0.00069 0.00086 -1.78314 D63 1.81857 -0.00008 0.00000 -0.01522 -0.01512 1.80345 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.080367 0.001800 NO RMS Displacement 0.014237 0.001200 NO Predicted change in Energy=-3.763721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216217 2.762419 -0.123355 2 6 0 1.158982 2.798359 0.005240 3 6 0 1.917933 1.624919 -0.008926 4 6 0 1.319779 0.387696 -0.152024 5 6 0 0.058617 0.412470 1.550728 6 6 0 -0.690721 1.574373 1.565971 7 1 0 -0.711194 2.010880 -0.757298 8 1 0 -0.809820 3.667348 0.066920 9 1 0 1.655555 3.740163 0.288907 10 1 0 2.983574 1.686849 0.264265 11 1 0 1.903902 -0.527676 0.016555 12 1 0 0.424758 0.254558 -0.778747 13 1 0 -0.400788 -0.533797 1.228207 14 1 0 0.927662 0.309454 2.216573 15 1 0 -0.417041 2.396507 2.243023 16 1 0 -1.746280 1.552216 1.256453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 C 2.421073 1.397559 0.000000 4 C 2.828323 2.421133 1.381661 0.000000 5 C 2.898335 3.048246 2.712860 2.119082 0.000000 6 C 2.119063 2.712088 3.047611 2.898589 1.382664 7 H 1.100770 2.167751 2.760677 2.669444 2.911101 8 H 1.098848 2.152934 3.408505 3.916534 3.681046 9 H 2.151621 1.101838 2.152163 3.397970 3.900762 10 H 3.397905 2.152135 1.101843 2.151584 3.440117 11 H 3.916529 3.408451 2.152791 1.098874 2.577331 12 H 2.670159 2.761276 2.167968 1.100713 2.363355 13 H 3.567327 3.877085 3.401032 2.390510 1.100224 14 H 3.577815 3.337387 2.768381 2.402110 1.099637 15 H 2.402909 2.766407 3.334476 3.576048 2.154513 16 H 2.389467 3.399845 3.877232 3.569402 2.154825 6 7 8 9 10 6 C 0.000000 7 H 2.364008 0.000000 8 H 2.577184 1.852821 0.000000 9 H 3.438974 3.112308 2.476419 0.000000 10 H 3.899683 3.847063 4.283825 2.445473 0.000000 11 H 3.681218 3.725834 4.996503 4.283725 2.476120 12 H 2.912714 2.091773 3.726455 3.847621 3.112374 13 H 2.154652 3.242524 4.377843 4.835035 4.161053 14 H 2.154639 3.797975 4.349173 4.001936 3.152063 15 H 1.099638 3.039270 2.550438 3.149546 3.997910 16 H 1.100226 2.310188 2.601101 4.158814 4.834675 11 12 13 14 15 11 H 0.000000 12 H 1.852636 0.000000 13 H 2.603792 2.308872 0.000000 14 H 2.548315 3.037741 1.858150 0.000000 15 H 4.346813 3.798377 3.101096 2.482885 0.000000 16 H 4.380311 3.246438 2.482457 3.101008 1.858231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384107 -1.413772 0.512082 2 6 0 1.256356 -0.698245 -0.285541 3 6 0 1.255651 0.699313 -0.285964 4 6 0 0.382738 1.414550 0.511185 5 6 0 -1.456975 0.690450 -0.251468 6 6 0 -1.455531 -0.692212 -0.253103 7 1 0 0.084839 -1.044978 1.505120 8 1 0 0.274054 -2.497969 0.371118 9 1 0 1.846511 -1.222161 -1.054485 10 1 0 1.845184 1.223311 -1.055337 11 1 0 0.271701 2.498533 0.369139 12 1 0 0.083933 1.046794 1.504684 13 1 0 -2.001206 1.238719 0.531927 14 1 0 -1.303928 1.241930 -1.190430 15 1 0 -1.299920 -1.240951 -1.193249 16 1 0 -1.999246 -1.243735 0.528365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788788 3.8571766 2.4532575 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2037298692 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111657741513 A.U. after 12 cycles Convg = 0.8364D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.22D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.45D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.10D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.20D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.80D-08 Max=2.79D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.64D-09 Max=5.16D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000015944 0.000031773 -0.000082872 2 6 -0.000053972 0.000087779 -0.000008686 3 6 0.000042794 -0.000082480 0.000009790 4 6 0.000066979 -0.000043334 -0.000079586 5 6 -0.000058862 -0.000087408 0.000344129 6 6 -0.000089934 -0.000012251 0.000303434 7 1 0.000011015 0.000135495 -0.000220472 8 1 -0.000018568 -0.000008088 -0.000000157 9 1 -0.000001012 -0.000000913 0.000001072 10 1 -0.000001248 -0.000001363 -0.000001533 11 1 -0.000022582 -0.000015591 0.000006363 12 1 0.000104123 -0.000006454 -0.000259849 13 1 -0.000000244 -0.000033382 0.000021824 14 1 0.000028810 0.000019829 -0.000035530 15 1 0.000004320 0.000020828 -0.000030618 16 1 -0.000027563 -0.000004441 0.000032692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344129 RMS 0.000093998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140703 RMS 0.000029918 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06670 0.00121 0.00756 0.00796 0.00843 Eigenvalues --- 0.00996 0.01054 0.01344 0.01532 0.01994 Eigenvalues --- 0.02041 0.02130 0.02221 0.02318 0.02322 Eigenvalues --- 0.02632 0.02682 0.03435 0.03555 0.04132 Eigenvalues --- 0.04224 0.04644 0.04829 0.05040 0.07070 Eigenvalues --- 0.11501 0.11524 0.13613 0.27195 0.29621 Eigenvalues --- 0.34560 0.34608 0.35122 0.35470 0.35861 Eigenvalues --- 0.36318 0.36403 0.37400 0.42645 0.53384 Eigenvalues --- 0.56748 0.629411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R15 R12 D14 1 0.47258 0.47256 0.16579 0.16576 -0.16474 D1 A31 A30 D16 D2 1 0.16469 0.15683 0.15679 -0.14794 0.14786 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05019 -0.11427 0.00016 -0.06670 2 R2 0.06246 -0.00891 -0.00001 0.00121 3 R3 0.00154 -0.00163 -0.00002 0.00756 4 R4 -0.06820 0.12254 0.00000 0.00796 5 R5 0.00136 0.00136 -0.00001 0.00843 6 R6 0.01693 -0.11428 0.00024 0.00996 7 R7 0.00136 0.00136 0.00000 0.01054 8 R8 0.00155 -0.00163 -0.00001 0.01344 9 R9 0.01052 -0.00887 -0.00002 0.01532 10 R10 0.04292 -0.13962 0.00003 0.01994 11 R11 0.05282 0.07242 0.00000 0.02041 12 R12 0.08135 0.16576 0.00000 0.02130 13 R13 0.00200 -0.00393 0.00002 0.02221 14 R14 0.00181 -0.00386 0.00000 0.02318 15 R15 0.07398 0.16579 0.00000 0.02322 16 R16 0.10296 0.07221 0.00000 0.02632 17 R17 0.00181 -0.00384 0.00007 0.02682 18 R18 0.00200 -0.00394 0.00000 0.03435 19 R19 -0.34597 0.47256 0.00000 0.03555 20 R20 -0.38563 0.47258 -0.00002 0.04132 21 A1 -0.08813 0.01492 0.00000 0.04224 22 A2 0.00556 0.02171 -0.00001 0.04644 23 A3 0.03786 0.01422 0.00007 0.04829 24 A4 0.00935 0.02199 0.00000 0.05040 25 A5 -0.02250 0.01840 0.00001 0.07070 26 A6 0.00504 -0.03725 -0.00001 0.11501 27 A7 -0.02531 0.02188 0.00000 0.11524 28 A8 0.01759 -0.03720 -0.00001 0.13613 29 A9 -0.00129 0.01845 -0.00002 0.27195 30 A10 0.00566 0.02181 -0.00005 0.29621 31 A11 0.01764 0.01483 0.00002 0.34560 32 A12 -0.08440 0.01422 0.00000 0.34608 33 A13 -0.03590 0.02987 -0.00001 0.35122 34 A14 0.01958 0.03106 -0.00001 0.35470 35 A15 -0.01045 -0.02697 0.00000 0.35861 36 A16 -0.00781 -0.02919 0.00000 0.36318 37 A17 0.06452 -0.06501 0.00000 0.36403 38 A18 0.02107 -0.04186 0.00000 0.37400 39 A19 0.04766 -0.08759 0.00002 0.42645 40 A20 -0.02242 -0.00632 0.00009 0.53384 41 A21 0.00042 0.03116 0.00000 0.56748 42 A22 -0.00166 0.02977 0.00007 0.62941 43 A23 -0.01696 -0.02691 0.000001000.00000 44 A24 0.08451 -0.08745 0.000001000.00000 45 A25 -0.00101 -0.04211 0.000001000.00000 46 A26 0.08270 -0.06472 0.000001000.00000 47 A27 -0.01220 -0.02927 0.000001000.00000 48 A28 -0.02954 -0.00637 0.000001000.00000 49 A29 -0.13951 0.11538 0.000001000.00000 50 A30 -0.19859 0.15679 0.000001000.00000 51 A31 -0.22020 0.15683 0.000001000.00000 52 A32 -0.19440 0.11541 0.000001000.00000 53 A33 -0.09743 -0.00532 0.000001000.00000 54 A34 0.18908 -0.13331 0.000001000.00000 55 A35 0.02927 0.00507 0.000001000.00000 56 A36 -0.07139 -0.00532 0.000001000.00000 57 A37 0.01048 0.00509 0.000001000.00000 58 A38 0.22417 -0.13330 0.000001000.00000 59 A39 0.00722 -0.01073 0.000001000.00000 60 A40 0.02571 -0.05836 0.000001000.00000 61 A41 0.05571 -0.06390 0.000001000.00000 62 A42 0.02932 -0.01068 0.000001000.00000 63 A43 0.06923 -0.06378 0.000001000.00000 64 A44 -0.03206 -0.05855 0.000001000.00000 65 D1 -0.11441 0.16469 0.000001000.00000 66 D2 -0.06160 0.14786 0.000001000.00000 67 D3 0.00371 0.01691 0.000001000.00000 68 D4 0.05652 0.00007 0.000001000.00000 69 D5 -0.00056 -0.04725 0.000001000.00000 70 D6 -0.00589 -0.08662 0.000001000.00000 71 D7 -0.11813 0.09497 0.000001000.00000 72 D8 -0.12347 0.05559 0.000001000.00000 73 D9 0.00731 -0.00005 0.000001000.00000 74 D10 0.06573 -0.02209 0.000001000.00000 75 D11 -0.04761 0.02202 0.000001000.00000 76 D12 0.01081 -0.00002 0.000001000.00000 77 D13 -0.03191 -0.01699 0.000001000.00000 78 D14 0.16096 -0.16474 0.000001000.00000 79 D15 -0.08922 -0.00020 0.000001000.00000 80 D16 0.10365 -0.14794 0.000001000.00000 81 D17 -0.05512 0.08670 0.000001000.00000 82 D18 -0.04086 0.04724 0.000001000.00000 83 D19 0.10987 -0.05551 0.000001000.00000 84 D20 0.12413 -0.09497 0.000001000.00000 85 D21 -0.12863 0.13761 0.000001000.00000 86 D22 -0.04263 -0.00024 0.000001000.00000 87 D23 -0.02417 -0.00020 0.000001000.00000 88 D24 0.06182 -0.13805 0.000001000.00000 89 D25 -0.17601 0.08674 0.000001000.00000 90 D26 -0.21153 0.13831 0.000001000.00000 91 D27 -0.17226 -0.03647 0.000001000.00000 92 D28 0.00746 -0.01479 0.000001000.00000 93 D29 -0.02353 0.01451 0.000001000.00000 94 D30 -0.04498 -0.00157 0.000001000.00000 95 D31 -0.10375 0.01497 0.000001000.00000 96 D32 -0.05595 0.00178 0.000001000.00000 97 D33 -0.09976 -0.01469 0.000001000.00000 98 D34 0.09931 -0.08668 0.000001000.00000 99 D35 0.05515 0.03609 0.000001000.00000 100 D36 0.09977 -0.13871 0.000001000.00000 101 D37 0.03139 0.00608 0.000001000.00000 102 D38 0.08419 -0.01075 0.000001000.00000 103 D39 -0.03401 0.01714 0.000001000.00000 104 D40 0.00429 0.02042 0.000001000.00000 105 D41 -0.02519 0.01236 0.000001000.00000 106 D42 -0.09679 0.00803 0.000001000.00000 107 D43 -0.05849 0.01132 0.000001000.00000 108 D44 -0.08797 0.00325 0.000001000.00000 109 D45 -0.01495 -0.00600 0.000001000.00000 110 D46 0.02335 -0.00271 0.000001000.00000 111 D47 -0.00613 -0.01078 0.000001000.00000 112 D48 -0.06492 -0.00607 0.000001000.00000 113 D49 -0.12223 0.01072 0.000001000.00000 114 D50 0.06660 -0.01745 0.000001000.00000 115 D51 0.04026 -0.01254 0.000001000.00000 116 D52 0.01888 -0.02058 0.000001000.00000 117 D53 0.05063 0.00581 0.000001000.00000 118 D54 0.02429 0.01072 0.000001000.00000 119 D55 0.00290 0.00268 0.000001000.00000 120 D56 0.01359 -0.00819 0.000001000.00000 121 D57 -0.01276 -0.00329 0.000001000.00000 122 D58 -0.03414 -0.01133 0.000001000.00000 123 D59 -0.00185 0.00004 0.000001000.00000 124 D60 -0.10933 0.07192 0.000001000.00000 125 D61 -0.02334 -0.06592 0.000001000.00000 126 D62 -0.02114 0.06572 0.000001000.00000 127 D63 0.08331 -0.07209 0.000001000.00000 RFO step: Lambda0=3.907006902D-07 Lambda=-6.57443780D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175086 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 0.00000 0.00000 0.00037 0.00037 2.61134 R2 2.08015 -0.00004 0.00000 -0.00001 -0.00001 2.08015 R3 2.07652 0.00000 0.00000 0.00007 0.00007 2.07659 R4 2.64100 0.00010 0.00000 -0.00015 -0.00015 2.64085 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 2.61096 0.00000 0.00000 0.00038 0.00037 2.61134 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R9 2.08005 -0.00001 0.00000 0.00010 0.00010 2.08015 R10 2.61286 0.00004 0.00000 0.00047 0.00047 2.61332 R11 5.50118 0.00014 0.00000 0.01074 0.01074 5.51192 R12 4.46609 0.00013 0.00000 0.01016 0.01015 4.47625 R13 2.07912 0.00002 0.00000 -0.00001 -0.00001 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 4.46733 0.00011 0.00000 0.00893 0.00893 4.47626 R16 5.50423 0.00014 0.00000 0.00768 0.00768 5.51191 R17 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R18 2.07913 0.00002 0.00000 -0.00001 -0.00001 2.07911 R19 4.00445 0.00011 0.00000 0.00039 0.00039 4.00484 R20 4.00448 0.00011 0.00000 0.00034 0.00034 4.00483 A1 2.11638 0.00000 0.00000 -0.00023 -0.00023 2.11615 A2 2.09455 0.00001 0.00000 -0.00017 -0.00017 2.09438 A3 2.00321 -0.00001 0.00000 -0.00056 -0.00056 2.00265 A4 2.11499 0.00000 0.00000 0.00007 0.00007 2.11506 A5 2.08836 0.00000 0.00000 -0.00016 -0.00016 2.08820 A6 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A7 2.11508 0.00001 0.00000 -0.00002 -0.00002 2.11506 A8 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A9 2.08830 0.00000 0.00000 -0.00010 -0.00009 2.08820 A10 2.09429 0.00001 0.00000 0.00009 0.00009 2.09438 A11 2.11683 -0.00001 0.00000 -0.00068 -0.00068 2.11615 A12 2.00294 0.00000 0.00000 -0.00030 -0.00030 2.00265 A13 2.09403 0.00000 0.00000 0.00021 0.00021 2.09424 A14 2.09480 0.00000 0.00000 -0.00025 -0.00025 2.09456 A15 0.79004 0.00000 0.00000 -0.00056 -0.00056 0.78948 A16 1.70057 0.00002 0.00000 0.00227 0.00227 1.70284 A17 2.40461 -0.00002 0.00000 -0.00263 -0.00263 2.40198 A18 1.28521 0.00002 0.00000 0.00189 0.00189 1.28710 A19 2.05798 -0.00003 0.00000 -0.00086 -0.00086 2.05712 A20 2.01188 0.00000 0.00000 0.00011 0.00011 2.01199 A21 2.09460 0.00000 0.00000 -0.00004 -0.00004 2.09455 A22 2.09431 0.00000 0.00000 -0.00007 -0.00007 2.09424 A23 0.78959 0.00000 0.00000 -0.00011 -0.00011 0.78948 A24 2.05918 -0.00003 0.00000 -0.00207 -0.00207 2.05711 A25 1.28589 0.00002 0.00000 0.00121 0.00121 1.28710 A26 2.40253 -0.00002 0.00000 -0.00055 -0.00056 2.40197 A27 1.70301 0.00002 0.00000 -0.00017 -0.00017 1.70284 A28 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01199 A29 1.36879 0.00000 0.00000 -0.00446 -0.00446 1.36433 A30 1.11095 0.00000 0.00000 -0.00361 -0.00361 1.10733 A31 1.11149 0.00000 0.00000 -0.00416 -0.00416 1.10733 A32 1.36765 0.00000 0.00000 -0.00332 -0.00333 1.36432 A33 1.73479 -0.00001 0.00000 -0.00100 -0.00100 1.73379 A34 1.54645 0.00002 0.00000 0.00461 0.00461 1.55106 A35 1.77491 -0.00001 0.00000 -0.00098 -0.00099 1.77392 A36 1.73550 -0.00001 0.00000 -0.00171 -0.00171 1.73380 A37 1.77504 -0.00001 0.00000 -0.00111 -0.00112 1.77392 A38 1.54579 0.00002 0.00000 0.00526 0.00527 1.55106 A39 1.91901 0.00000 0.00000 -0.00017 -0.00017 1.91884 A40 1.57370 0.00000 0.00000 0.00016 0.00017 1.57386 A41 1.58591 -0.00001 0.00000 -0.00013 -0.00012 1.58578 A42 1.91876 0.00000 0.00000 0.00008 0.00008 1.91884 A43 1.58675 -0.00001 0.00000 -0.00097 -0.00097 1.58578 A44 1.57265 0.00001 0.00000 0.00122 0.00122 1.57386 D1 -0.60010 -0.00001 0.00000 -0.00406 -0.00407 -0.60417 D2 2.71979 -0.00001 0.00000 -0.00326 -0.00326 2.71653 D3 2.95244 0.00000 0.00000 -0.00119 -0.00119 2.95126 D4 -0.01085 0.00000 0.00000 -0.00038 -0.00038 -0.01123 D5 1.30671 0.00001 0.00000 0.00175 0.00175 1.30846 D6 1.74798 0.00000 0.00000 0.00163 0.00164 1.74962 D7 -2.22577 0.00000 0.00000 -0.00090 -0.00091 -2.22667 D8 -1.78449 0.00000 0.00000 -0.00102 -0.00102 -1.78551 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -2.96533 0.00000 0.00000 0.00066 0.00066 -2.96467 D11 2.96548 0.00000 0.00000 -0.00082 -0.00082 2.96466 D12 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D13 -2.95222 0.00001 0.00000 0.00096 0.00096 -2.95126 D14 0.60062 0.00000 0.00000 0.00355 0.00355 0.60417 D15 0.01093 0.00001 0.00000 0.00029 0.00029 0.01122 D16 -2.71941 0.00001 0.00000 0.00288 0.00288 -2.71653 D17 -1.74845 0.00000 0.00000 -0.00117 -0.00117 -1.74962 D18 -1.30662 0.00000 0.00000 -0.00185 -0.00184 -1.30846 D19 1.78431 0.00000 0.00000 0.00120 0.00120 1.78551 D20 2.22615 -0.00001 0.00000 0.00052 0.00053 2.22667 D21 2.69808 0.00000 0.00000 -0.00127 -0.00127 2.69681 D22 0.00092 0.00000 0.00000 -0.00092 -0.00092 0.00000 D23 0.00149 -0.00001 0.00000 -0.00148 -0.00148 0.00001 D24 -2.69567 0.00000 0.00000 -0.00112 -0.00112 -2.69680 D25 -2.18733 0.00000 0.00000 -0.00184 -0.00184 -2.18916 D26 3.08276 -0.00001 0.00000 -0.00160 -0.00160 3.08116 D27 -0.72785 -0.00002 0.00000 -0.00118 -0.00118 -0.72902 D28 2.04015 0.00000 0.00000 0.00063 0.00063 2.04078 D29 -2.17073 0.00001 0.00000 0.00245 0.00245 -2.16828 D30 -0.24451 0.00002 0.00000 0.00353 0.00353 -0.24098 D31 -2.04094 0.00000 0.00000 0.00015 0.00015 -2.04079 D32 0.23982 -0.00001 0.00000 0.00115 0.00115 0.24097 D33 2.16636 0.00000 0.00000 0.00191 0.00191 2.16827 D34 2.18749 0.00000 0.00000 0.00167 0.00167 2.18916 D35 0.72400 0.00003 0.00000 0.00503 0.00503 0.72902 D36 -3.08492 0.00002 0.00000 0.00375 0.00375 -3.08117 D37 1.04234 0.00001 0.00000 0.00075 0.00075 1.04308 D38 -1.92096 0.00001 0.00000 0.00155 0.00155 -1.91940 D39 -0.90593 0.00000 0.00000 0.00118 0.00118 -0.90475 D40 1.23284 0.00000 0.00000 0.00072 0.00072 1.23356 D41 -3.03824 -0.00001 0.00000 0.00071 0.00071 -3.03752 D42 1.21419 0.00000 0.00000 0.00170 0.00170 1.21588 D43 -2.93024 0.00000 0.00000 0.00124 0.00124 -2.92900 D44 -0.91813 -0.00001 0.00000 0.00123 0.00123 -0.91690 D45 -3.06141 -0.00001 0.00000 0.00205 0.00205 -3.05936 D46 -0.92265 -0.00001 0.00000 0.00160 0.00160 -0.92105 D47 1.08946 -0.00001 0.00000 0.00158 0.00158 1.09105 D48 -1.04158 -0.00001 0.00000 -0.00150 -0.00150 -1.04308 D49 1.92157 -0.00001 0.00000 -0.00217 -0.00217 1.91940 D50 0.90198 0.00000 0.00000 0.00276 0.00276 0.90474 D51 3.03450 0.00001 0.00000 0.00302 0.00302 3.03752 D52 -1.23670 0.00000 0.00000 0.00313 0.00313 -1.23357 D53 3.05748 0.00001 0.00000 0.00187 0.00187 3.05936 D54 -1.09319 0.00001 0.00000 0.00213 0.00213 -1.09105 D55 0.91880 0.00001 0.00000 0.00224 0.00224 0.92105 D56 -1.21852 0.00001 0.00000 0.00263 0.00263 -1.21589 D57 0.91400 0.00001 0.00000 0.00289 0.00289 0.91689 D58 2.92598 0.00001 0.00000 0.00300 0.00300 2.92899 D59 0.00227 0.00000 0.00000 -0.00227 -0.00227 0.00000 D60 -1.79969 0.00000 0.00000 -0.00108 -0.00108 -1.80077 D61 1.78633 0.00001 0.00000 -0.00072 -0.00072 1.78561 D62 -1.78314 -0.00001 0.00000 -0.00247 -0.00247 -1.78561 D63 1.80345 -0.00001 0.00000 -0.00267 -0.00267 1.80078 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.001751 0.001200 NO Predicted change in Energy=-3.091864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216647 2.762404 -0.123696 2 6 0 1.158672 2.797746 0.005857 3 6 0 1.917236 1.624154 -0.008592 4 6 0 1.318694 0.387041 -0.152937 5 6 0 0.059830 0.413057 1.551721 6 6 0 -0.690827 1.574416 1.566020 7 1 0 -0.711032 2.013775 -0.761523 8 1 0 -0.809993 3.667262 0.067934 9 1 0 1.655193 3.739061 0.291252 10 1 0 2.982560 1.685460 0.265968 11 1 0 1.902105 -0.528681 0.016279 12 1 0 0.425963 0.254699 -0.783177 13 1 0 -0.398876 -0.534366 1.231629 14 1 0 0.930055 0.312464 2.216393 15 1 0 -0.417655 2.397548 2.242060 16 1 0 -1.746578 1.550698 1.257303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421222 1.397479 0.000000 4 C 2.828511 2.421223 1.381859 0.000000 5 C 2.898774 3.046948 2.711326 2.119263 0.000000 6 C 2.119269 2.711326 3.046944 2.898767 1.382912 7 H 1.100766 2.167781 2.761612 2.671409 2.916782 8 H 1.098886 2.153034 3.408508 3.916623 3.680769 9 H 2.151702 1.101842 2.152069 3.398024 3.898238 10 H 3.398024 2.152069 1.101842 2.151702 3.437226 11 H 3.916624 3.408507 2.153032 1.098886 2.576515 12 H 2.671412 2.761616 2.167783 1.100766 2.368729 13 H 3.569146 3.877040 3.400254 2.390829 1.100218 14 H 3.576751 3.333971 2.765070 2.402151 1.099636 15 H 2.402150 2.765063 3.333960 3.576739 2.154708 16 H 2.390833 3.400254 3.877038 3.569141 2.154998 6 7 8 9 10 6 C 0.000000 7 H 2.368733 0.000000 8 H 2.576521 1.852515 0.000000 9 H 3.437226 3.111907 2.476321 0.000000 10 H 3.898235 3.847876 4.283715 2.445366 0.000000 11 H 3.680763 3.727941 4.996407 4.283713 2.476318 12 H 2.916778 2.094653 3.727943 3.847879 3.111908 13 H 2.154998 3.250095 4.379141 4.833806 4.158634 14 H 2.154708 3.802053 4.347218 3.996693 3.146753 15 H 1.099636 3.042181 2.548122 3.146745 3.996683 16 H 1.100218 2.315698 2.602236 4.158633 4.833803 11 12 13 14 15 11 H 0.000000 12 H 1.852515 0.000000 13 H 2.602234 2.315691 0.000000 14 H 2.548118 3.042181 1.858208 0.000000 15 H 4.347207 3.802046 3.101200 2.482853 0.000000 16 H 4.379138 3.250093 2.482831 3.101200 1.858208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383754 -1.414248 0.512283 2 6 0 1.255105 -0.698712 -0.286647 3 6 0 1.255073 0.698767 -0.286646 4 6 0 0.383687 1.414262 0.512283 5 6 0 -1.456023 0.691425 -0.252079 6 6 0 -1.455991 -0.691487 -0.252081 7 1 0 0.089400 -1.047325 1.507476 8 1 0 0.272297 -2.498199 0.370231 9 1 0 1.843121 -1.222641 -1.057225 10 1 0 1.843066 1.222725 -1.057222 11 1 0 0.272183 2.498208 0.370230 12 1 0 0.089348 1.047328 1.507477 13 1 0 -2.000819 1.241371 0.529737 14 1 0 -1.300763 1.241401 -1.191558 15 1 0 -1.300699 -1.241452 -1.191561 16 1 0 -2.000763 -1.241461 0.529731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764176 3.8583145 2.4541253 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995044748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644924 A.U. after 11 cycles Convg = 0.3361D-08 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000399 0.000000976 -0.000000951 2 6 -0.000000447 0.000000511 -0.000000050 3 6 0.000000266 -0.000000361 -0.000000029 4 6 0.000001315 -0.000000478 -0.000001063 5 6 -0.000000952 -0.000000452 0.000001514 6 6 -0.000000618 -0.000000394 0.000001588 7 1 0.000000003 0.000000365 -0.000000611 8 1 -0.000000119 0.000000000 0.000000026 9 1 -0.000000006 0.000000009 -0.000000049 10 1 -0.000000007 0.000000001 -0.000000034 11 1 -0.000000140 -0.000000187 -0.000000040 12 1 0.000000496 0.000000091 -0.000000676 13 1 -0.000000101 -0.000000238 0.000000416 14 1 0.000000151 0.000000098 -0.000000226 15 1 -0.000000036 0.000000024 -0.000000065 16 1 -0.000000204 0.000000035 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001080 RMS 0.000000206 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06686 0.00121 0.00754 0.00799 0.00836 Eigenvalues --- 0.00991 0.01053 0.01344 0.01533 0.01992 Eigenvalues --- 0.02042 0.02130 0.02224 0.02322 0.02328 Eigenvalues --- 0.02634 0.02683 0.03439 0.03557 0.04129 Eigenvalues --- 0.04220 0.04639 0.04843 0.05042 0.07061 Eigenvalues --- 0.11501 0.11522 0.13609 0.27187 0.29620 Eigenvalues --- 0.34561 0.34608 0.35119 0.35463 0.35858 Eigenvalues --- 0.36313 0.36399 0.37400 0.42612 0.53366 Eigenvalues --- 0.56703 0.628961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R12 R15 D14 1 0.47243 0.47242 0.16681 0.16680 -0.16484 D1 A31 A30 D16 D2 1 0.16484 0.15622 0.15622 -0.14818 0.14818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05030 -0.11456 0.00000 -0.06686 2 R2 0.06281 -0.00922 0.00000 0.00121 3 R3 0.00156 -0.00164 0.00000 0.00754 4 R4 -0.06806 0.12264 0.00000 0.00799 5 R5 0.00136 0.00136 0.00000 0.00836 6 R6 0.01687 -0.11456 0.00000 0.00991 7 R7 0.00136 0.00136 0.00000 0.01053 8 R8 0.00156 -0.00164 0.00000 0.01344 9 R9 0.01077 -0.00922 0.00000 0.01533 10 R10 0.04302 -0.13994 0.00000 0.01992 11 R11 0.05443 0.07290 0.00000 0.02042 12 R12 0.08259 0.16681 0.00000 0.02130 13 R13 0.00200 -0.00391 0.00000 0.02224 14 R14 0.00181 -0.00385 0.00000 0.02322 15 R15 0.07507 0.16680 0.00000 0.02328 16 R16 0.10399 0.07290 0.00000 0.02634 17 R17 0.00181 -0.00385 0.00000 0.02683 18 R18 0.00200 -0.00391 0.00000 0.03439 19 R19 -0.34486 0.47242 0.00000 0.03557 20 R20 -0.38437 0.47243 0.00000 0.04129 21 A1 -0.08844 0.01522 0.00000 0.04220 22 A2 0.00553 0.02173 0.00000 0.04639 23 A3 0.03778 0.01437 0.00000 0.04843 24 A4 0.00941 0.02193 0.00000 0.05042 25 A5 -0.02253 0.01841 0.00000 0.07061 26 A6 0.00496 -0.03721 0.00000 0.11501 27 A7 -0.02544 0.02193 0.00000 0.11522 28 A8 0.01757 -0.03721 0.00000 0.13609 29 A9 -0.00118 0.01841 0.00000 0.27187 30 A10 0.00564 0.02173 0.00000 0.29620 31 A11 0.01762 0.01522 0.00000 0.34561 32 A12 -0.08489 0.01437 0.00000 0.34608 33 A13 -0.03577 0.02976 0.00000 0.35119 34 A14 0.01968 0.03115 0.00000 0.35463 35 A15 -0.01038 -0.02722 0.00000 0.35858 36 A16 -0.00710 -0.02943 0.00000 0.36313 37 A17 0.06366 -0.06476 0.00000 0.36399 38 A18 0.02160 -0.04203 0.00000 0.37400 39 A19 0.04704 -0.08731 0.00000 0.42612 40 A20 -0.02248 -0.00636 0.00000 0.53366 41 A21 0.00058 0.03115 0.00000 0.56703 42 A22 -0.00168 0.02976 0.00000 0.62896 43 A23 -0.01680 -0.02722 0.000001000.00000 44 A24 0.08377 -0.08731 0.000001000.00000 45 A25 -0.00068 -0.04203 0.000001000.00000 46 A26 0.08242 -0.06476 0.000001000.00000 47 A27 -0.01203 -0.02943 0.000001000.00000 48 A28 -0.02965 -0.00636 0.000001000.00000 49 A29 -0.13949 0.11488 0.000001000.00000 50 A30 -0.19838 0.15622 0.000001000.00000 51 A31 -0.22008 0.15622 0.000001000.00000 52 A32 -0.19437 0.11489 0.000001000.00000 53 A33 -0.09733 -0.00576 0.000001000.00000 54 A34 0.18937 -0.13296 0.000001000.00000 55 A35 0.02916 0.00496 0.000001000.00000 56 A36 -0.07149 -0.00576 0.000001000.00000 57 A37 0.01045 0.00496 0.000001000.00000 58 A38 0.22472 -0.13296 0.000001000.00000 59 A39 0.00697 -0.01067 0.000001000.00000 60 A40 0.02569 -0.05835 0.000001000.00000 61 A41 0.05563 -0.06386 0.000001000.00000 62 A42 0.02931 -0.01067 0.000001000.00000 63 A43 0.06896 -0.06386 0.000001000.00000 64 A44 -0.03190 -0.05835 0.000001000.00000 65 D1 -0.11466 0.16484 0.000001000.00000 66 D2 -0.06175 0.14818 0.000001000.00000 67 D3 0.00364 0.01678 0.000001000.00000 68 D4 0.05654 0.00012 0.000001000.00000 69 D5 -0.00095 -0.04724 0.000001000.00000 70 D6 -0.00601 -0.08690 0.000001000.00000 71 D7 -0.11868 0.09518 0.000001000.00000 72 D8 -0.12374 0.05552 0.000001000.00000 73 D9 0.00740 0.00000 0.000001000.00000 74 D10 0.06585 -0.02192 0.000001000.00000 75 D11 -0.04762 0.02192 0.000001000.00000 76 D12 0.01083 0.00000 0.000001000.00000 77 D13 -0.03206 -0.01678 0.000001000.00000 78 D14 0.16133 -0.16484 0.000001000.00000 79 D15 -0.08940 -0.00012 0.000001000.00000 80 D16 0.10399 -0.14818 0.000001000.00000 81 D17 -0.05547 0.08690 0.000001000.00000 82 D18 -0.04102 0.04724 0.000001000.00000 83 D19 0.10975 -0.05552 0.000001000.00000 84 D20 0.12420 -0.09518 0.000001000.00000 85 D21 -0.12871 0.13768 0.000001000.00000 86 D22 -0.04285 0.00000 0.000001000.00000 87 D23 -0.02464 0.00000 0.000001000.00000 88 D24 0.06122 -0.13768 0.000001000.00000 89 D25 -0.17616 0.08646 0.000001000.00000 90 D26 -0.21173 0.13829 0.000001000.00000 91 D27 -0.17259 -0.03632 0.000001000.00000 92 D28 0.00737 -0.01476 0.000001000.00000 93 D29 -0.02322 0.01464 0.000001000.00000 94 D30 -0.04431 -0.00177 0.000001000.00000 95 D31 -0.10398 0.01476 0.000001000.00000 96 D32 -0.05607 0.00177 0.000001000.00000 97 D33 -0.09965 -0.01464 0.000001000.00000 98 D34 0.09900 -0.08646 0.000001000.00000 99 D35 0.05595 0.03632 0.000001000.00000 100 D36 0.09994 -0.13829 0.000001000.00000 101 D37 0.03129 0.00643 0.000001000.00000 102 D38 0.08420 -0.01023 0.000001000.00000 103 D39 -0.03364 0.01704 0.000001000.00000 104 D40 0.00463 0.02033 0.000001000.00000 105 D41 -0.02488 0.01224 0.000001000.00000 106 D42 -0.09685 0.00803 0.000001000.00000 107 D43 -0.05859 0.01131 0.000001000.00000 108 D44 -0.08809 0.00323 0.000001000.00000 109 D45 -0.01470 -0.00590 0.000001000.00000 110 D46 0.02357 -0.00261 0.000001000.00000 111 D47 -0.00594 -0.01070 0.000001000.00000 112 D48 -0.06510 -0.00643 0.000001000.00000 113 D49 -0.12244 0.01023 0.000001000.00000 114 D50 0.06695 -0.01704 0.000001000.00000 115 D51 0.04069 -0.01224 0.000001000.00000 116 D52 0.01925 -0.02033 0.000001000.00000 117 D53 0.05107 0.00590 0.000001000.00000 118 D54 0.02481 0.01070 0.000001000.00000 119 D55 0.00337 0.00261 0.000001000.00000 120 D56 0.01396 -0.00803 0.000001000.00000 121 D57 -0.01230 -0.00323 0.000001000.00000 122 D58 -0.03374 -0.01131 0.000001000.00000 123 D59 -0.00237 0.00000 0.000001000.00000 124 D60 -0.10954 0.07198 0.000001000.00000 125 D61 -0.02367 -0.06570 0.000001000.00000 126 D62 -0.02155 0.06570 0.000001000.00000 127 D63 0.08252 -0.07198 0.000001000.00000 RFO step: Lambda0=3.613992439D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000548 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 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R4 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R11 5.51192 0.00000 0.00000 0.00003 0.00003 5.51195 R12 4.47625 0.00000 0.00000 0.00003 0.00003 4.47628 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 4.47626 0.00000 0.00000 0.00002 0.00002 4.47628 R16 5.51191 0.00000 0.00000 0.00003 0.00003 5.51195 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R18 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R19 4.00484 0.00000 0.00000 -0.00001 -0.00001 4.00483 R20 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 A1 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A2 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A3 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A4 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A5 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A10 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A11 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A12 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A13 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A14 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A15 0.78948 0.00000 0.00000 0.00000 0.00000 0.78948 A16 1.70284 0.00000 0.00000 0.00001 0.00001 1.70285 A17 2.40198 0.00000 0.00000 -0.00001 -0.00001 2.40197 A18 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A19 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 A20 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A21 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A22 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A23 0.78948 0.00000 0.00000 0.00000 0.00000 0.78948 A24 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A25 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A26 2.40197 0.00000 0.00000 0.00000 0.00000 2.40197 A27 1.70284 0.00000 0.00000 0.00001 0.00001 1.70285 A28 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A29 1.36433 0.00000 0.00000 -0.00001 -0.00001 1.36431 A30 1.10733 0.00000 0.00000 -0.00001 -0.00001 1.10732 A31 1.10733 0.00000 0.00000 -0.00001 -0.00001 1.10732 A32 1.36432 0.00000 0.00000 -0.00001 -0.00001 1.36431 A33 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A34 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A35 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A36 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A37 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A38 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A39 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A40 1.57386 0.00000 0.00000 0.00001 0.00001 1.57387 A41 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A42 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A43 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A44 1.57386 0.00000 0.00000 0.00001 0.00001 1.57387 D1 -0.60417 0.00000 0.00000 -0.00002 -0.00002 -0.60419 D2 2.71653 0.00000 0.00000 -0.00002 -0.00002 2.71651 D3 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D4 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D5 1.30846 0.00000 0.00000 0.00001 0.00001 1.30847 D6 1.74962 0.00000 0.00000 0.00001 0.00001 1.74962 D7 -2.22667 0.00000 0.00000 0.00000 0.00000 -2.22668 D8 -1.78551 0.00000 0.00000 0.00000 0.00000 -1.78552 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D11 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D14 0.60417 0.00000 0.00000 0.00001 0.00001 0.60419 D15 0.01122 0.00000 0.00000 0.00000 0.00000 0.01123 D16 -2.71653 0.00000 0.00000 0.00001 0.00001 -2.71651 D17 -1.74962 0.00000 0.00000 0.00000 0.00000 -1.74962 D18 -1.30846 0.00000 0.00000 -0.00001 -0.00001 -1.30847 D19 1.78551 0.00000 0.00000 0.00000 0.00000 1.78552 D20 2.22667 0.00000 0.00000 0.00000 0.00000 2.22668 D21 2.69681 0.00000 0.00000 -0.00001 -0.00001 2.69679 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -2.69680 0.00000 0.00000 0.00000 0.00000 -2.69679 D25 -2.18916 0.00000 0.00000 0.00000 0.00000 -2.18916 D26 3.08116 0.00000 0.00000 -0.00001 -0.00001 3.08115 D27 -0.72902 0.00000 0.00000 0.00000 0.00000 -0.72903 D28 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 D29 -2.16828 0.00000 0.00000 0.00000 0.00000 -2.16827 D30 -0.24098 0.00000 0.00000 0.00001 0.00001 -0.24097 D31 -2.04079 0.00000 0.00000 0.00000 0.00000 -2.04078 D32 0.24097 0.00000 0.00000 0.00000 0.00000 0.24097 D33 2.16827 0.00000 0.00000 0.00000 0.00000 2.16827 D34 2.18916 0.00000 0.00000 0.00001 0.00001 2.18916 D35 0.72902 0.00000 0.00000 0.00001 0.00001 0.72903 D36 -3.08117 0.00000 0.00000 0.00002 0.00002 -3.08115 D37 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D38 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D39 -0.90475 0.00000 0.00000 0.00000 0.00000 -0.90475 D40 1.23356 0.00000 0.00000 0.00000 0.00000 1.23356 D41 -3.03752 0.00000 0.00000 0.00000 0.00000 -3.03753 D42 1.21588 0.00000 0.00000 0.00000 0.00000 1.21588 D43 -2.92900 0.00000 0.00000 0.00000 0.00000 -2.92900 D44 -0.91690 0.00000 0.00000 0.00000 0.00000 -0.91690 D45 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D46 -0.92105 0.00000 0.00000 0.00000 0.00000 -0.92105 D47 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D48 -1.04308 0.00000 0.00000 0.00000 0.00000 -1.04308 D49 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D50 0.90474 0.00000 0.00000 0.00000 0.00000 0.90475 D51 3.03752 0.00000 0.00000 0.00001 0.00001 3.03753 D52 -1.23357 0.00000 0.00000 0.00001 0.00001 -1.23356 D53 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D54 -1.09105 0.00000 0.00000 0.00001 0.00001 -1.09105 D55 0.92105 0.00000 0.00000 0.00001 0.00001 0.92105 D56 -1.21589 0.00000 0.00000 0.00000 0.00000 -1.21588 D57 0.91689 0.00000 0.00000 0.00001 0.00001 0.91690 D58 2.92899 0.00000 0.00000 0.00001 0.00001 2.92900 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D61 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D62 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D63 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.484296D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 1.3259 1.5011 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1008 1.0983 1.113 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0989 1.0983 1.113 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3975 1.54 1.3413 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1018 1.0983 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 1.3259 1.5011 -DE/DX = 0.0 ! ! R7 R(3,10) 1.1018 1.0983 1.1 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0989 1.0983 1.113 -DE/DX = 0.0 ! ! R9 R(4,12) 1.1008 1.0983 1.113 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3829 1.3259 1.5263 -DE/DX = 0.0 ! ! R11 R(5,7) 2.9168 2.6904 2.9079 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3687 2.1543 2.1601 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1002 1.0983 1.113 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0996 1.0983 1.113 -DE/DX = 0.0 ! ! R15 R(6,7) 2.3687 2.1454 2.1601 -DE/DX = 0.0 ! ! R16 R(6,12) 2.9168 2.7328 3.4588 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0996 1.0983 1.113 -DE/DX = 0.0 ! ! R18 R(6,16) 1.1002 1.0983 1.113 -DE/DX = 0.0 ! ! R19 R(1,6) 2.1193 2.8919 1.5309 -DE/DX = 0.0 ! ! R20 R(4,5) 2.1193 2.906 1.5309 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2465 122.718 108.5402 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9992 122.7159 107.3653 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.7433 114.5661 112.0054 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1843 122.7159 123.1241 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6452 122.718 118.438 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.393 114.5661 118.4379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1843 122.7153 123.1271 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.393 114.5667 118.4365 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.6452 122.718 118.4365 -DE/DX = 0.0 ! ! A10 A(3,4,11) 119.999 122.7159 107.3635 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.2466 122.718 108.5394 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.7432 114.5661 112.0076 -DE/DX = 0.0 ! ! A13 A(6,5,13) 119.991 122.7159 108.3756 -DE/DX = 0.0 ! ! A14 A(6,5,14) 120.0092 122.718 108.9757 -DE/DX = 0.0 ! ! A15 A(7,5,12) 45.2339 48.7998 113.3299 -DE/DX = 0.0 ! ! A16 A(7,5,13) 97.5655 103.6777 146.3615 -DE/DX = 0.0 ! ! A17 A(7,5,14) 137.6231 115.4195 69.4332 -DE/DX = 0.0 ! ! A18 A(12,5,13) 73.7455 76.9367 100.1413 -DE/DX = 0.0 ! ! A19 A(12,5,14) 117.8641 91.3595 86.8871 -DE/DX = 0.0 ! ! A20 A(13,5,14) 115.2787 114.5661 110.7851 -DE/DX = 0.0 ! ! A21 A(5,6,15) 120.0092 122.7159 108.9751 -DE/DX = 0.0 ! ! A22 A(5,6,16) 119.9911 122.718 108.3744 -DE/DX = 0.0 ! ! A23 A(7,6,12) 45.234 48.1251 95.6353 -DE/DX = 0.0 ! ! A24 A(7,6,15) 117.8638 92.1482 86.7328 -DE/DX = 0.0 ! ! A25 A(7,6,16) 73.7456 78.2153 135.9459 -DE/DX = 0.0 ! ! A26 A(12,6,15) 137.6228 116.1293 132.3138 -DE/DX = 0.0 ! ! A27 A(12,6,16) 97.5656 104.096 100.1521 -DE/DX = 0.0 ! ! A28 A(15,6,16) 115.2788 114.5661 110.7866 -DE/DX = 0.0 ! ! A29 A(1,7,5) 78.1702 129.3766 59.154 -DE/DX = 0.0 ! ! A30 A(1,7,6) 63.4456 122.8182 42.2169 -DE/DX = 0.0 ! ! A31 A(4,12,5) 63.4455 123.2955 42.2177 -DE/DX = 0.0 ! ! A32 A(4,12,6) 78.17 129.5742 27.5431 -DE/DX = 0.0 ! ! A33 A(2,1,6) 99.339 118.048 113.0814 -DE/DX = 0.0 ! ! A34 A(6,1,7) 88.8691 38.5695 108.5402 -DE/DX = 0.0 ! ! A35 A(6,1,8) 101.6384 105.8779 107.3653 -DE/DX = 0.0 ! ! A36 A(3,4,5) 99.3392 116.9723 113.0844 -DE/DX = 0.0 ! ! A37 A(5,4,11) 101.6383 107.1346 107.3635 -DE/DX = 0.0 ! ! A38 A(5,4,12) 88.8691 38.2896 108.5394 -DE/DX = 0.0 ! ! A39 A(4,5,6) 109.9415 107.3314 111.3588 -DE/DX = 0.0 ! ! A40 A(4,5,13) 90.1758 88.0285 108.3755 -DE/DX = 0.0 ! ! A41 A(4,5,14) 90.8587 73.285 108.9756 -DE/DX = 0.0 ! ! A42 A(1,6,5) 109.9416 105.6803 111.3608 -DE/DX = 0.0 ! ! A43 A(1,6,15) 90.8584 73.8496 108.9752 -DE/DX = 0.0 ! ! A44 A(1,6,16) 90.1757 89.1968 108.3744 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.6164 -0.0002 107.0644 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 155.6457 -179.9998 -72.9355 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 169.0947 -179.9988 -131.6734 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.6432 0.0016 48.3267 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 74.9692 59.8202 -89.4616 -DE/DX = 0.0 ! ! D6 D(2,1,7,6) 100.2456 95.2083 -123.2717 -DE/DX = 0.0 ! ! D7 D(8,1,7,5) -127.5789 -120.1811 152.1743 -DE/DX = 0.0 ! ! D8 D(8,1,7,6) -102.3025 -84.793 118.3641 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 0.0 -1.6096 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -169.863 -179.999 178.3904 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 169.8628 179.9996 178.3904 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0001 0.0006 -1.6096 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -169.0947 -179.9991 104.8222 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 34.6166 0.0013 -133.9144 -DE/DX = 0.0 ! ! D15 D(10,3,4,11) 0.6431 -0.0002 -75.1778 -DE/DX = 0.0 ! ! D16 D(10,3,4,12) -155.6455 -179.9998 46.0856 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) -100.2459 -93.2244 123.2745 -DE/DX = 0.0 ! ! D18 D(3,4,12,6) -74.9693 -58.4771 108.4009 -DE/DX = 0.0 ! ! D19 D(11,4,12,5) 102.3024 86.776 -118.3627 -DE/DX = 0.0 ! ! D20 D(11,4,12,6) 127.579 121.5233 -133.2363 -DE/DX = 0.0 ! ! D21 D(13,5,6,15) 154.5157 -179.9988 62.5651 -DE/DX = 0.0 ! ! D22 D(13,5,6,16) 0.0001 -0.0002 -58.0755 -DE/DX = 0.0 ! ! D23 D(14,5,6,15) 0.0004 0.0016 -58.0748 -DE/DX = 0.0 ! ! D24 D(14,5,6,16) -154.5151 -179.9998 -178.7155 -DE/DX = 0.0 ! ! D25 D(12,5,7,1) -125.4298 -92.2805 89.3068 -DE/DX = 0.0 ! ! D26 D(13,5,7,1) 176.5377 -150.7992 -96.7863 -DE/DX = 0.0 ! ! D27 D(14,5,7,1) -41.77 -24.6849 166.3045 -DE/DX = 0.0 ! ! D28 D(7,5,12,4) 116.928 112.4704 -73.7871 -DE/DX = 0.0 ! ! D29 D(13,5,12,4) -124.233 -125.811 109.6374 -DE/DX = 0.0 ! ! D30 D(14,5,12,4) -13.807 -10.8879 -139.7956 -DE/DX = 0.0 ! ! D31 D(12,6,7,1) -116.9285 -113.5168 87.5506 -DE/DX = 0.0 ! ! D32 D(15,6,7,1) 13.8064 10.4176 -140.2333 -DE/DX = 0.0 ! ! D33 D(16,6,7,1) 124.2326 125.0734 -23.3476 -DE/DX = 0.0 ! ! D34 D(7,6,12,4) 125.4294 91.2938 -107.6444 -DE/DX = 0.0 ! ! D35 D(15,6,12,4) 41.7699 23.8549 161.6461 -DE/DX = 0.0 ! ! D36 D(16,6,12,4) -176.5379 150.7691 31.0613 -DE/DX = 0.0 ! ! D37 D(6,1,2,3) 59.7643 44.7094 -13.4317 -DE/DX = 0.0 ! ! D38 D(6,1,2,9) -109.9736 -135.2901 166.5683 -DE/DX = 0.0 ! ! D39 D(2,1,6,5) -51.8382 -37.6756 42.7312 -DE/DX = 0.0 ! ! D40 D(2,1,6,15) 70.6778 82.5323 162.9752 -DE/DX = 0.0 ! ! D41 D(2,1,6,16) -174.0373 -161.5598 -76.3841 -DE/DX = 0.0 ! ! D42 D(7,1,6,5) 69.6649 70.6351 -77.7649 -DE/DX = 0.0 ! ! D43 D(7,1,6,15) -167.8191 -169.1571 42.479 -DE/DX = 0.0 ! ! D44 D(7,1,6,16) -52.5343 -53.2491 163.1197 -DE/DX = 0.0 ! ! D45 D(8,1,6,5) -175.2885 -179.6965 160.9729 -DE/DX = 0.0 ! ! D46 D(8,1,6,15) -52.7725 -59.4887 -78.7831 -DE/DX = 0.0 ! ! D47 D(8,1,6,16) 62.5124 56.4193 41.8576 -DE/DX = 0.0 ! ! D48 D(2,3,4,5) -59.7643 -43.9591 -13.4178 -DE/DX = 0.0 ! ! D49 D(10,3,4,5) 109.9735 136.0398 166.5822 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) 51.838 37.9808 42.7163 -DE/DX = 0.0 ! ! D51 D(3,4,5,13) 174.0371 161.7448 161.8326 -DE/DX = 0.0 ! ! D52 D(3,4,5,14) -70.6781 -81.8525 -77.5275 -DE/DX = 0.0 ! ! D53 D(11,4,5,6) 175.2882 -179.6928 -75.5238 -DE/DX = 0.0 ! ! D54 D(11,4,5,13) -62.5128 -55.9288 43.5925 -DE/DX = 0.0 ! ! D55 D(11,4,5,14) 52.7721 60.4739 164.2324 -DE/DX = 0.0 ! ! D56 D(12,4,5,6) -69.6652 -71.538 163.2129 -DE/DX = 0.0 ! ! D57 D(12,4,5,13) 52.5338 52.226 -77.6708 -DE/DX = 0.0 ! ! D58 D(12,4,5,14) 167.8187 168.6287 42.9691 -DE/DX = 0.0 ! ! D59 D(4,5,6,1) 0.0001 -0.3138 -58.0745 -DE/DX = 0.0 ! ! D60 D(4,5,6,15) -103.1765 -80.9293 -178.3186 -DE/DX = 0.0 ! ! D61 D(4,5,6,16) 102.3079 99.0693 61.0408 -DE/DX = 0.0 ! ! D62 D(13,5,6,1) -102.3077 -99.3833 -177.1908 -DE/DX = 0.0 ! ! D63 D(14,5,6,1) 103.177 80.6171 62.1692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216647 2.762404 -0.123696 2 6 0 1.158672 2.797746 0.005857 3 6 0 1.917236 1.624154 -0.008592 4 6 0 1.318694 0.387041 -0.152937 5 6 0 0.059830 0.413057 1.551721 6 6 0 -0.690827 1.574416 1.566020 7 1 0 -0.711032 2.013775 -0.761523 8 1 0 -0.809993 3.667262 0.067934 9 1 0 1.655193 3.739061 0.291252 10 1 0 2.982560 1.685460 0.265968 11 1 0 1.902105 -0.528681 0.016279 12 1 0 0.425963 0.254699 -0.783177 13 1 0 -0.398876 -0.534366 1.231629 14 1 0 0.930055 0.312464 2.216393 15 1 0 -0.417655 2.397548 2.242060 16 1 0 -1.746578 1.550698 1.257303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421222 1.397479 0.000000 4 C 2.828511 2.421223 1.381859 0.000000 5 C 2.898774 3.046948 2.711326 2.119263 0.000000 6 C 2.119269 2.711326 3.046944 2.898767 1.382912 7 H 1.100766 2.167781 2.761612 2.671409 2.916782 8 H 1.098886 2.153034 3.408508 3.916623 3.680769 9 H 2.151702 1.101842 2.152069 3.398024 3.898238 10 H 3.398024 2.152069 1.101842 2.151702 3.437226 11 H 3.916624 3.408507 2.153032 1.098886 2.576515 12 H 2.671412 2.761616 2.167783 1.100766 2.368729 13 H 3.569146 3.877040 3.400254 2.390829 1.100218 14 H 3.576751 3.333971 2.765070 2.402151 1.099636 15 H 2.402150 2.765063 3.333960 3.576739 2.154708 16 H 2.390833 3.400254 3.877038 3.569141 2.154998 6 7 8 9 10 6 C 0.000000 7 H 2.368733 0.000000 8 H 2.576521 1.852515 0.000000 9 H 3.437226 3.111907 2.476321 0.000000 10 H 3.898235 3.847876 4.283715 2.445366 0.000000 11 H 3.680763 3.727941 4.996407 4.283713 2.476318 12 H 2.916778 2.094653 3.727943 3.847879 3.111908 13 H 2.154998 3.250095 4.379141 4.833806 4.158634 14 H 2.154708 3.802053 4.347218 3.996693 3.146753 15 H 1.099636 3.042181 2.548122 3.146745 3.996683 16 H 1.100218 2.315698 2.602236 4.158633 4.833803 11 12 13 14 15 11 H 0.000000 12 H 1.852515 0.000000 13 H 2.602234 2.315691 0.000000 14 H 2.548118 3.042181 1.858208 0.000000 15 H 4.347207 3.802046 3.101200 2.482853 0.000000 16 H 4.379138 3.250093 2.482831 3.101200 1.858208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383754 -1.414248 0.512283 2 6 0 1.255105 -0.698712 -0.286647 3 6 0 1.255073 0.698767 -0.286646 4 6 0 0.383687 1.414262 0.512283 5 6 0 -1.456023 0.691425 -0.252079 6 6 0 -1.455991 -0.691487 -0.252081 7 1 0 0.089400 -1.047325 1.507476 8 1 0 0.272297 -2.498199 0.370231 9 1 0 1.843121 -1.222641 -1.057225 10 1 0 1.843066 1.222725 -1.057222 11 1 0 0.272183 2.498208 0.370230 12 1 0 0.089348 1.047328 1.507477 13 1 0 -2.000819 1.241371 0.529737 14 1 0 -1.300763 1.241401 -1.191558 15 1 0 -1.300699 -1.241452 -1.191561 16 1 0 -2.000763 -1.241461 0.529731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764176 3.8583145 2.4541253 ********************************************************************** 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) Virtual (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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 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 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878539 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.891995 0.000000 16 H 0.000000 0.000000 0.000000 0.895378 Mulliken atomic charges: 1 1 C -0.169139 2 C -0.165122 3 C -0.165122 4 C -0.169139 5 C -0.212139 6 C -0.212140 7 H 0.109929 8 H 0.102385 9 H 0.121461 10 H 0.121461 11 H 0.102384 12 H 0.109929 13 H 0.104621 14 H 0.108005 15 H 0.108005 16 H 0.104622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C -0.043661 3 C -0.043662 4 C 0.043175 5 C 0.000487 6 C 0.000487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032822 2 C -0.168940 3 C -0.168942 4 C -0.032820 5 C -0.129078 6 C -0.129078 7 H 0.044899 8 H 0.067334 9 H 0.101528 10 H 0.101529 11 H 0.067334 12 H 0.044899 13 H 0.064624 14 H 0.052434 15 H 0.052434 16 H 0.064625 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079411 2 C -0.067411 3 C -0.067413 4 C 0.079413 5 C -0.012019 6 C -0.012019 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995044748D+02 E-N=-2.092174962448D+02 KE=-5.255005573024D+01 Exact polarizability: 66.762 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.347 0.000 63.271 -7.301 0.000 28.362 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2095 -1.9210 -0.0857 -0.0032 0.0130 1.7076 Low frequencies --- 2.0974 147.2378 246.6348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289504 1.4055389 1.2374532 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 -- -956.2095 147.2378 246.6348 Red. masses -- 6.2257 1.9527 4.8562 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6242 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 7 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 8 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 9 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 10 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 11 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3879 389.6305 422.0982 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 10 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 11 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 12 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0044 629.6318 685.4381 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8481 0.5524 1.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 10 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 11 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4804 816.7577 876.3308 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2726 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 7 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 10 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 11 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 15 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1948 923.2293 938.4635 Red. masses -- 1.2151 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2495 29.2515 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 8 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 9 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 10 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 11 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 12 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3564 992.5152 1046.3906 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6403 2.4784 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 7 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 9 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 10 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 11 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5062 1100.6199 1101.1086 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2597 0.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 2 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 3 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 4 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 5 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 6 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 7 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 8 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.38 0.00 -0.01 9 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 10 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 11 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.38 0.00 0.01 12 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 13 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 14 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.08 15 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 16 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.27 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6390 1208.3179 1268.0153 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 10 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 11 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 12 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 13 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6956 1370.8635 1393.0715 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 2 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 10 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 11 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 12 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 13 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6021 1484.0981 1540.6104 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3089 IR Inten -- 0.2955 0.9729 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 10 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 11 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 12 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7251 1720.4398 3144.6605 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1909 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 6 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 7 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 8 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 9 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 10 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 11 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 12 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 13 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1892 3150.6590 3174.1998 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 -0.16 0.18 0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 8 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 10 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 11 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 12 1 -0.16 -0.18 0.52 0.14 0.16 -0.45 0.00 0.00 -0.01 13 1 0.02 -0.03 -0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 14 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 16 1 0.02 0.03 -0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5971 3183.4628 3187.2229 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3775 42.2184 18.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 7 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 8 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 9 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 10 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 11 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 12 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 14 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 15 1 0.00 0.01 0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.8986 3197.8609 3198.5551 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1580 4.4134 40.7396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 5 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 7 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 8 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 9 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 10 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 11 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 12 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 13 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 14 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 15 1 0.05 -0.16 -0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37866 467.75378 735.39082 X 0.99964 -0.00001 -0.02693 Y 0.00001 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85831 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.90 560.59 607.30 (Kelvin) 728.03 905.90 986.19 1049.56 1175.13 1260.84 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.33 4524.46 4530.98 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207864D-51 -51.682221 -119.002711 Total V=0 0.287570D+14 13.458744 30.989904 Vib (Bot) 0.527497D-64 -64.277780 -148.005058 Vib (Bot) 1 0.137824D+01 0.139325 0.320808 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232445 Vib (Bot) 3 0.708642D+00 -0.149573 -0.344405 Vib (Bot) 4 0.460895D+00 -0.336398 -0.774586 Vib (Bot) 5 0.415324D+00 -0.381613 -0.878697 Vib (Bot) 6 0.323071D+00 -0.490702 -1.129884 Vib (V=0) 0.729768D+01 0.863185 1.987556 Vib (V=0) 1 0.196613D+01 0.293613 0.676069 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136728D+01 0.135857 0.312823 Vib (V=0) 4 0.118002D+01 0.071888 0.165529 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000399 0.000000976 -0.000000951 2 6 -0.000000447 0.000000511 -0.000000050 3 6 0.000000266 -0.000000361 -0.000000029 4 6 0.000001315 -0.000000478 -0.000001063 5 6 -0.000000952 -0.000000452 0.000001514 6 6 -0.000000618 -0.000000394 0.000001588 7 1 0.000000003 0.000000365 -0.000000611 8 1 -0.000000119 0.000000000 0.000000026 9 1 -0.000000006 0.000000009 -0.000000049 10 1 -0.000000007 0.000000001 -0.000000034 11 1 -0.000000140 -0.000000187 -0.000000040 12 1 0.000000496 0.000000091 -0.000000676 13 1 -0.000000101 -0.000000238 0.000000416 14 1 0.000000151 0.000000098 -0.000000226 15 1 -0.000000036 0.000000024 -0.000000065 16 1 -0.000000204 0.000000035 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000539 1|1|UNPC-CH-LAPTOP-09|Freq|RAM1|ZDO|C6H10|NM607|13-Dec-2009|0||# opt=( calcall,qst3,noeigen) freq am1 geom=connectivity||Title Card Required| |0,1|C,-0.2166465148,2.7624036045,-0.1236959799|C,1.158672354,2.797745 9681,0.0058567537|C,1.9172362571,1.6241538882,-0.0085918043|C,1.318694 4098,0.3870414516,-0.1529373278|C,0.0598298161,0.4130572431,1.55172076 17|C,-0.6908267661,1.5744164448,1.5660196614|H,-0.7110317024,2.0137747 15,-0.7615227244|H,-0.809992992,3.6672616456,0.0679343915|H,1.65519269 06,3.7390605246,0.291251834|H,2.9825599123,1.6854602783,0.265967792|H, 1.9021053127,-0.5286814038,0.0162791796|H,0.4259630135,0.2546993001,-0 .7831765788|H,-0.3988755963,-0.5343657148,1.2316292335|H,0.9300549914, 0.3124639897,2.2163928805|H,-0.4176549172,2.3975484221,2.2420601571|H, 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7,0.00000061,0.00000012,0.,-0.00000003,0.,0.,0.00000005,0.,0.,0.000000 03,0.00000014,0.00000019,0.00000004,-0.00000050,-0.00000009,0.00000068 ,0.00000010,0.00000024,-0.00000042,-0.00000015,-0.00000010,0.00000023, 0.00000004,-0.00000002,0.00000006,0.00000020,-0.00000003,-0.00000025|| |@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 23:22:47 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Module3\butadiene\nm607_transition_state.chk Charge = 0 Multiplicity = 1 C,0,-0.2166465148,2.7624036045,-0.1236959799 C,0,1.158672354,2.7977459681,0.0058567537 C,0,1.9172362571,1.6241538882,-0.0085918043 C,0,1.3186944098,0.3870414516,-0.1529373278 C,0,0.0598298161,0.4130572431,1.5517207617 C,0,-0.6908267661,1.5744164448,1.5660196614 H,0,-0.7110317024,2.013774715,-0.7615227244 H,0,-0.809992992,3.6672616456,0.0679343915 H,0,1.6551926906,3.7390605246,0.291251834 H,0,2.9825599123,1.6854602783,0.265967792 H,0,1.9021053127,-0.5286814038,0.0162791796 H,0,0.4259630135,0.2546993001,-0.7831765788 H,0,-0.3988755963,-0.5343657148,1.2316292335 H,0,0.9300549914,0.3124639897,2.2163928805 H,0,-0.4176549172,2.3975484221,2.2420601571 H,0,-1.7465780287,1.5506980029,1.2573034201 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(5,7) 2.9168 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3687 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.3687 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.9168 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(1,6) 2.1193 calculate D2E/DX2 analytically ! ! R20 R(4,5) 2.1193 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.2465 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9992 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.7433 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1843 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.6452 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1843 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.393 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.6452 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 119.999 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 121.2466 calculate D2E/DX2 analytically ! ! A12 A(11,4,12) 114.7432 calculate D2E/DX2 analytically ! ! A13 A(6,5,13) 119.991 calculate D2E/DX2 analytically ! ! A14 A(6,5,14) 120.0092 calculate D2E/DX2 analytically ! ! A15 A(7,5,12) 45.2339 calculate D2E/DX2 analytically ! ! A16 A(7,5,13) 97.5655 calculate D2E/DX2 analytically ! ! A17 A(7,5,14) 137.6231 calculate D2E/DX2 analytically ! ! A18 A(12,5,13) 73.7455 calculate D2E/DX2 analytically ! ! A19 A(12,5,14) 117.8641 calculate D2E/DX2 analytically ! ! A20 A(13,5,14) 115.2787 calculate D2E/DX2 analytically ! ! A21 A(5,6,15) 120.0092 calculate D2E/DX2 analytically ! ! A22 A(5,6,16) 119.9911 calculate D2E/DX2 analytically ! ! A23 A(7,6,12) 45.234 calculate D2E/DX2 analytically ! ! A24 A(7,6,15) 117.8638 calculate D2E/DX2 analytically ! ! A25 A(7,6,16) 73.7456 calculate D2E/DX2 analytically ! ! A26 A(12,6,15) 137.6228 calculate D2E/DX2 analytically ! ! A27 A(12,6,16) 97.5656 calculate D2E/DX2 analytically ! ! A28 A(15,6,16) 115.2788 calculate D2E/DX2 analytically ! ! A29 A(1,7,5) 78.1702 calculate D2E/DX2 analytically ! ! A30 A(1,7,6) 63.4456 calculate D2E/DX2 analytically ! ! A31 A(4,12,5) 63.4455 calculate D2E/DX2 analytically ! ! A32 A(4,12,6) 78.17 calculate D2E/DX2 analytically ! ! A33 A(2,1,6) 99.339 calculate D2E/DX2 analytically ! ! A34 A(6,1,7) 88.8691 calculate D2E/DX2 analytically ! ! A35 A(6,1,8) 101.6384 calculate D2E/DX2 analytically ! ! A36 A(3,4,5) 99.3392 calculate D2E/DX2 analytically ! ! A37 A(5,4,11) 101.6383 calculate D2E/DX2 analytically ! ! A38 A(5,4,12) 88.8691 calculate D2E/DX2 analytically ! ! A39 A(4,5,6) 109.9415 calculate D2E/DX2 analytically ! ! A40 A(4,5,13) 90.1758 calculate D2E/DX2 analytically ! ! A41 A(4,5,14) 90.8587 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 109.9416 calculate D2E/DX2 analytically ! ! A43 A(1,6,15) 90.8584 calculate D2E/DX2 analytically ! ! A44 A(1,6,16) 90.1757 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.6164 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 155.6457 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 169.0947 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.6432 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,5) 74.9692 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,6) 100.2456 calculate D2E/DX2 analytically ! ! D7 D(8,1,7,5) -127.5789 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,6) -102.3025 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -169.863 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 169.8628 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -169.0947 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 34.6166 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,11) 0.6431 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,12) -155.6455 calculate D2E/DX2 analytically ! ! D17 D(3,4,12,5) -100.2459 calculate D2E/DX2 analytically ! ! D18 D(3,4,12,6) -74.9693 calculate D2E/DX2 analytically ! ! D19 D(11,4,12,5) 102.3024 calculate D2E/DX2 analytically ! ! D20 D(11,4,12,6) 127.579 calculate D2E/DX2 analytically ! ! D21 D(13,5,6,15) 154.5157 calculate D2E/DX2 analytically ! ! D22 D(13,5,6,16) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,15) 0.0004 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,16) -154.5151 calculate D2E/DX2 analytically ! ! D25 D(12,5,7,1) -125.4298 calculate D2E/DX2 analytically ! ! D26 D(13,5,7,1) 176.5377 calculate D2E/DX2 analytically ! ! D27 D(14,5,7,1) -41.77 calculate D2E/DX2 analytically ! ! D28 D(7,5,12,4) 116.928 calculate D2E/DX2 analytically ! ! D29 D(13,5,12,4) -124.233 calculate D2E/DX2 analytically ! ! D30 D(14,5,12,4) -13.807 calculate D2E/DX2 analytically ! ! D31 D(12,6,7,1) -116.9285 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,1) 13.8064 calculate D2E/DX2 analytically ! ! D33 D(16,6,7,1) 124.2326 calculate D2E/DX2 analytically ! ! D34 D(7,6,12,4) 125.4294 calculate D2E/DX2 analytically ! ! D35 D(15,6,12,4) 41.7699 calculate D2E/DX2 analytically ! ! D36 D(16,6,12,4) -176.5379 calculate D2E/DX2 analytically ! ! D37 D(6,1,2,3) 59.7643 calculate D2E/DX2 analytically ! ! D38 D(6,1,2,9) -109.9736 calculate D2E/DX2 analytically ! ! D39 D(2,1,6,5) -51.8382 calculate D2E/DX2 analytically ! ! D40 D(2,1,6,15) 70.6778 calculate D2E/DX2 analytically ! ! D41 D(2,1,6,16) -174.0373 calculate D2E/DX2 analytically ! ! D42 D(7,1,6,5) 69.6649 calculate D2E/DX2 analytically ! ! D43 D(7,1,6,15) -167.8191 calculate D2E/DX2 analytically ! ! D44 D(7,1,6,16) -52.5343 calculate D2E/DX2 analytically ! ! D45 D(8,1,6,5) -175.2885 calculate D2E/DX2 analytically ! ! D46 D(8,1,6,15) -52.7725 calculate D2E/DX2 analytically ! ! D47 D(8,1,6,16) 62.5124 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,5) -59.7643 calculate D2E/DX2 analytically ! ! D49 D(10,3,4,5) 109.9735 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) 51.838 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,13) 174.0371 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,14) -70.6781 calculate D2E/DX2 analytically ! ! D53 D(11,4,5,6) 175.2882 calculate D2E/DX2 analytically ! ! D54 D(11,4,5,13) -62.5128 calculate D2E/DX2 analytically ! ! D55 D(11,4,5,14) 52.7721 calculate D2E/DX2 analytically ! ! D56 D(12,4,5,6) -69.6652 calculate D2E/DX2 analytically ! ! D57 D(12,4,5,13) 52.5338 calculate D2E/DX2 analytically ! ! D58 D(12,4,5,14) 167.8187 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,15) -103.1765 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,16) 102.3079 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,1) -102.3077 calculate D2E/DX2 analytically ! ! D63 D(14,5,6,1) 103.177 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216647 2.762404 -0.123696 2 6 0 1.158672 2.797746 0.005857 3 6 0 1.917236 1.624154 -0.008592 4 6 0 1.318694 0.387041 -0.152937 5 6 0 0.059830 0.413057 1.551721 6 6 0 -0.690827 1.574416 1.566020 7 1 0 -0.711032 2.013775 -0.761523 8 1 0 -0.809993 3.667262 0.067934 9 1 0 1.655193 3.739061 0.291252 10 1 0 2.982560 1.685460 0.265968 11 1 0 1.902105 -0.528681 0.016279 12 1 0 0.425963 0.254699 -0.783177 13 1 0 -0.398876 -0.534366 1.231629 14 1 0 0.930055 0.312464 2.216393 15 1 0 -0.417655 2.397548 2.242060 16 1 0 -1.746578 1.550698 1.257303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.421222 1.397479 0.000000 4 C 2.828511 2.421223 1.381859 0.000000 5 C 2.898774 3.046948 2.711326 2.119263 0.000000 6 C 2.119269 2.711326 3.046944 2.898767 1.382912 7 H 1.100766 2.167781 2.761612 2.671409 2.916782 8 H 1.098886 2.153034 3.408508 3.916623 3.680769 9 H 2.151702 1.101842 2.152069 3.398024 3.898238 10 H 3.398024 2.152069 1.101842 2.151702 3.437226 11 H 3.916624 3.408507 2.153032 1.098886 2.576515 12 H 2.671412 2.761616 2.167783 1.100766 2.368729 13 H 3.569146 3.877040 3.400254 2.390829 1.100218 14 H 3.576751 3.333971 2.765070 2.402151 1.099636 15 H 2.402150 2.765063 3.333960 3.576739 2.154708 16 H 2.390833 3.400254 3.877038 3.569141 2.154998 6 7 8 9 10 6 C 0.000000 7 H 2.368733 0.000000 8 H 2.576521 1.852515 0.000000 9 H 3.437226 3.111907 2.476321 0.000000 10 H 3.898235 3.847876 4.283715 2.445366 0.000000 11 H 3.680763 3.727941 4.996407 4.283713 2.476318 12 H 2.916778 2.094653 3.727943 3.847879 3.111908 13 H 2.154998 3.250095 4.379141 4.833806 4.158634 14 H 2.154708 3.802053 4.347218 3.996693 3.146753 15 H 1.099636 3.042181 2.548122 3.146745 3.996683 16 H 1.100218 2.315698 2.602236 4.158633 4.833803 11 12 13 14 15 11 H 0.000000 12 H 1.852515 0.000000 13 H 2.602234 2.315691 0.000000 14 H 2.548118 3.042181 1.858208 0.000000 15 H 4.347207 3.802046 3.101200 2.482853 0.000000 16 H 4.379138 3.250093 2.482831 3.101200 1.858208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383754 -1.414248 0.512283 2 6 0 1.255105 -0.698712 -0.286647 3 6 0 1.255073 0.698767 -0.286646 4 6 0 0.383687 1.414262 0.512283 5 6 0 -1.456023 0.691425 -0.252079 6 6 0 -1.455991 -0.691487 -0.252081 7 1 0 0.089400 -1.047325 1.507476 8 1 0 0.272297 -2.498199 0.370231 9 1 0 1.843121 -1.222641 -1.057225 10 1 0 1.843066 1.222725 -1.057222 11 1 0 0.272183 2.498208 0.370230 12 1 0 0.089348 1.047328 1.507477 13 1 0 -2.000819 1.241371 0.529737 14 1 0 -1.300763 1.241401 -1.191558 15 1 0 -1.300699 -1.241452 -1.191561 16 1 0 -2.000763 -1.241461 0.529731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764176 3.8583145 2.4541253 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995044748 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: D:\Module3\butadiene\nm607_transit ion_state.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654644924 A.U. after 2 cycles Convg = 0.7421D-09 -V/T = 1.0021 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) Virtual (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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169139 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 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 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897615 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878539 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.891995 0.000000 16 H 0.000000 0.000000 0.000000 0.895378 Mulliken atomic charges: 1 1 C -0.169139 2 C -0.165122 3 C -0.165122 4 C -0.169139 5 C -0.212139 6 C -0.212140 7 H 0.109929 8 H 0.102385 9 H 0.121461 10 H 0.121461 11 H 0.102384 12 H 0.109929 13 H 0.104621 14 H 0.108005 15 H 0.108005 16 H 0.104622 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043174 2 C -0.043661 3 C -0.043662 4 C 0.043175 5 C 0.000487 6 C 0.000487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032822 2 C -0.168940 3 C -0.168942 4 C -0.032820 5 C -0.129078 6 C -0.129078 7 H 0.044899 8 H 0.067334 9 H 0.101528 10 H 0.101529 11 H 0.067334 12 H 0.044899 13 H 0.064624 14 H 0.052434 15 H 0.052434 16 H 0.064625 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079411 2 C -0.067411 3 C -0.067413 4 C 0.079413 5 C -0.012019 6 C -0.012019 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421995044748D+02 E-N=-2.092174962438D+02 KE=-5.255005573208D+01 Exact polarizability: 66.762 0.000 74.362 -8.393 0.000 41.026 Approx polarizability: 55.347 0.000 63.271 -7.301 0.000 28.362 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 --- -956.2095 -1.9210 -0.0857 -0.0032 0.0130 1.7077 Low frequencies --- 2.0974 147.2378 246.6348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289504 1.4055389 1.2374532 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 -- -956.2095 147.2378 246.6348 Red. masses -- 6.2257 1.9527 4.8562 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6242 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 7 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 8 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 9 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 10 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 11 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 12 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 15 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3879 389.6305 422.0982 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 10 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 11 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 12 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 13 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 15 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0044 629.6318 685.4381 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8481 0.5524 1.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 10 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 11 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 12 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 13 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4804 816.7577 876.3308 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2726 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 3 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 6 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 7 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 10 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 11 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 12 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 15 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1948 923.2293 938.4635 Red. masses -- 1.2151 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2495 29.2515 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 8 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 9 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 10 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 11 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 12 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 13 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3564 992.5152 1046.3906 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6403 2.4784 1.3730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 7 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 9 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 10 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 11 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 14 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5062 1100.6199 1101.1086 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2597 0.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 2 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 3 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 4 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 5 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 6 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 7 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 8 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.38 0.00 -0.01 9 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 10 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 11 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.38 0.00 0.01 12 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.10 -0.24 -0.19 -0.15 13 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 14 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.08 15 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 16 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.27 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6390 1208.3179 1268.0153 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 10 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 11 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 12 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 13 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 14 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6956 1370.8635 1393.0715 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 2 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 5 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 7 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 10 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 11 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 12 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 13 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 14 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6021 1484.0981 1540.6104 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3089 IR Inten -- 0.2955 0.9729 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 10 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 11 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 12 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 13 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 14 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7251 1720.4398 3144.6605 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1909 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 6 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 7 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 8 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 9 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 10 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 11 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 12 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 13 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1892 3150.6590 3174.1998 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 -0.16 0.18 0.52 -0.14 0.16 0.45 0.00 0.00 -0.01 8 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 10 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 11 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 12 1 -0.16 -0.18 0.52 0.14 0.16 -0.45 0.00 0.00 -0.01 13 1 0.02 -0.03 -0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 14 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 16 1 0.02 0.03 -0.04 -0.08 -0.09 0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5971 3183.4628 3187.2229 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3775 42.2184 18.2773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 7 1 -0.08 0.08 0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 8 1 0.03 0.21 0.02 0.01 0.09 0.00 0.01 0.07 0.01 9 1 -0.33 0.29 0.42 -0.35 0.31 0.45 0.04 -0.04 -0.06 10 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 0.04 0.04 -0.06 11 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 12 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 13 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 14 1 0.00 0.01 -0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 15 1 0.00 0.01 0.02 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.8986 3197.8609 3198.5551 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1580 4.4134 40.7396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 5 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 7 1 0.07 -0.11 -0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 8 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 9 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 10 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 11 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 12 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 13 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 14 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 15 1 0.05 -0.16 -0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37866 467.75378 735.39082 X 0.99964 -0.00001 -0.02693 Y 0.00001 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85831 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.85 391.90 560.59 607.30 (Kelvin) 728.03 905.90 986.19 1049.56 1175.13 1260.84 1318.20 1328.32 1350.24 1416.27 1428.01 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.33 4524.46 4530.98 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207864D-51 -51.682221 -119.002711 Total V=0 0.287570D+14 13.458744 30.989904 Vib (Bot) 0.527497D-64 -64.277780 -148.005058 Vib (Bot) 1 0.137824D+01 0.139325 0.320808 Vib (Bot) 2 0.792594D+00 -0.100949 -0.232445 Vib (Bot) 3 0.708642D+00 -0.149573 -0.344405 Vib (Bot) 4 0.460895D+00 -0.336398 -0.774586 Vib (Bot) 5 0.415324D+00 -0.381613 -0.878697 Vib (Bot) 6 0.323071D+00 -0.490702 -1.129884 Vib (V=0) 0.729768D+01 0.863185 1.987556 Vib (V=0) 1 0.196613D+01 0.293613 0.676069 Vib (V=0) 2 0.143713D+01 0.157495 0.362645 Vib (V=0) 3 0.136728D+01 0.135857 0.312823 Vib (V=0) 4 0.118002D+01 0.071888 0.165529 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000398 0.000000977 -0.000000951 2 6 -0.000000448 0.000000511 -0.000000050 3 6 0.000000267 -0.000000361 -0.000000029 4 6 0.000001315 -0.000000477 -0.000001063 5 6 -0.000000952 -0.000000452 0.000001514 6 6 -0.000000618 -0.000000395 0.000001588 7 1 0.000000003 0.000000365 -0.000000611 8 1 -0.000000119 0.000000000 0.000000026 9 1 -0.000000006 0.000000009 -0.000000049 10 1 -0.000000007 0.000000001 -0.000000033 11 1 -0.000000140 -0.000000187 -0.000000040 12 1 0.000000496 0.000000091 -0.000000676 13 1 -0.000000101 -0.000000238 0.000000416 14 1 0.000000150 0.000000098 -0.000000226 15 1 -0.000000036 0.000000024 -0.000000065 16 1 -0.000000204 0.000000035 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001588 RMS 0.000000539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001080 RMS 0.000000206 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06686 0.00121 0.00754 0.00799 0.00836 Eigenvalues --- 0.00991 0.01053 0.01344 0.01533 0.01992 Eigenvalues --- 0.02042 0.02130 0.02224 0.02322 0.02328 Eigenvalues --- 0.02634 0.02683 0.03439 0.03557 0.04129 Eigenvalues --- 0.04220 0.04639 0.04843 0.05042 0.07061 Eigenvalues --- 0.11501 0.11522 0.13609 0.27187 0.29620 Eigenvalues --- 0.34561 0.34608 0.35119 0.35463 0.35858 Eigenvalues --- 0.36313 0.36399 0.37400 0.42612 0.53366 Eigenvalues --- 0.56703 0.628961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R20 R19 R12 R15 D14 1 0.47243 0.47242 0.16681 0.16680 -0.16484 D1 A31 A30 D16 D2 1 0.16484 0.15622 0.15622 -0.14818 0.14818 Angle between quadratic step and forces= 71.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000548 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 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R2 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R4 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R7 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R11 5.51192 0.00000 0.00000 0.00003 0.00003 5.51195 R12 4.47625 0.00000 0.00000 0.00003 0.00003 4.47628 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 4.47626 0.00000 0.00000 0.00002 0.00002 4.47628 R16 5.51191 0.00000 0.00000 0.00003 0.00003 5.51195 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R18 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R19 4.00484 0.00000 0.00000 -0.00001 -0.00001 4.00483 R20 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 A1 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A2 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A3 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A4 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A5 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A8 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A9 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A10 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A11 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A12 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A13 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A14 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A15 0.78948 0.00000 0.00000 0.00000 0.00000 0.78948 A16 1.70284 0.00000 0.00000 0.00001 0.00001 1.70285 A17 2.40198 0.00000 0.00000 -0.00001 -0.00001 2.40197 A18 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A19 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 A20 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A21 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A22 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A23 0.78948 0.00000 0.00000 0.00000 0.00000 0.78948 A24 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A25 1.28710 0.00000 0.00000 0.00001 0.00001 1.28711 A26 2.40197 0.00000 0.00000 0.00000 0.00000 2.40197 A27 1.70284 0.00000 0.00000 0.00001 0.00001 1.70285 A28 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A29 1.36433 0.00000 0.00000 -0.00001 -0.00001 1.36431 A30 1.10733 0.00000 0.00000 -0.00001 -0.00001 1.10732 A31 1.10733 0.00000 0.00000 -0.00001 -0.00001 1.10732 A32 1.36432 0.00000 0.00000 -0.00001 -0.00001 1.36431 A33 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A34 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A35 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A36 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A37 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A38 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A39 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A40 1.57386 0.00000 0.00000 0.00001 0.00001 1.57387 A41 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A42 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A43 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A44 1.57386 0.00000 0.00000 0.00001 0.00001 1.57387 D1 -0.60417 0.00000 0.00000 -0.00002 -0.00002 -0.60419 D2 2.71653 0.00000 0.00000 -0.00002 -0.00002 2.71651 D3 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D4 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D5 1.30846 0.00000 0.00000 0.00001 0.00001 1.30847 D6 1.74962 0.00000 0.00000 0.00001 0.00001 1.74962 D7 -2.22667 0.00000 0.00000 0.00000 0.00000 -2.22668 D8 -1.78551 0.00000 0.00000 0.00000 0.00000 -1.78552 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D11 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D14 0.60417 0.00000 0.00000 0.00001 0.00001 0.60419 D15 0.01122 0.00000 0.00000 0.00000 0.00000 0.01123 D16 -2.71653 0.00000 0.00000 0.00001 0.00001 -2.71651 D17 -1.74962 0.00000 0.00000 0.00000 0.00000 -1.74962 D18 -1.30846 0.00000 0.00000 -0.00001 -0.00001 -1.30847 D19 1.78551 0.00000 0.00000 0.00000 0.00000 1.78552 D20 2.22667 0.00000 0.00000 0.00000 0.00000 2.22668 D21 2.69681 0.00000 0.00000 -0.00001 -0.00001 2.69679 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D24 -2.69680 0.00000 0.00000 0.00000 0.00000 -2.69679 D25 -2.18916 0.00000 0.00000 0.00000 0.00000 -2.18916 D26 3.08116 0.00000 0.00000 -0.00001 -0.00001 3.08115 D27 -0.72902 0.00000 0.00000 0.00000 0.00000 -0.72903 D28 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 D29 -2.16828 0.00000 0.00000 0.00000 0.00000 -2.16827 D30 -0.24098 0.00000 0.00000 0.00001 0.00001 -0.24097 D31 -2.04079 0.00000 0.00000 0.00000 0.00000 -2.04078 D32 0.24097 0.00000 0.00000 0.00000 0.00000 0.24097 D33 2.16827 0.00000 0.00000 0.00000 0.00000 2.16827 D34 2.18916 0.00000 0.00000 0.00001 0.00001 2.18916 D35 0.72902 0.00000 0.00000 0.00001 0.00001 0.72903 D36 -3.08117 0.00000 0.00000 0.00002 0.00002 -3.08115 D37 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D38 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D39 -0.90475 0.00000 0.00000 0.00000 0.00000 -0.90475 D40 1.23356 0.00000 0.00000 0.00000 0.00000 1.23356 D41 -3.03752 0.00000 0.00000 0.00000 0.00000 -3.03753 D42 1.21588 0.00000 0.00000 0.00000 0.00000 1.21588 D43 -2.92900 0.00000 0.00000 0.00000 0.00000 -2.92900 D44 -0.91690 0.00000 0.00000 0.00000 0.00000 -0.91690 D45 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D46 -0.92105 0.00000 0.00000 0.00000 0.00000 -0.92105 D47 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D48 -1.04308 0.00000 0.00000 0.00000 0.00000 -1.04308 D49 1.91940 0.00000 0.00000 0.00000 0.00000 1.91940 D50 0.90474 0.00000 0.00000 0.00000 0.00000 0.90475 D51 3.03752 0.00000 0.00000 0.00001 0.00001 3.03753 D52 -1.23357 0.00000 0.00000 0.00001 0.00001 -1.23356 D53 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D54 -1.09105 0.00000 0.00000 0.00001 0.00001 -1.09105 D55 0.92105 0.00000 0.00000 0.00001 0.00001 0.92105 D56 -1.21589 0.00000 0.00000 0.00000 0.00000 -1.21588 D57 0.91689 0.00000 0.00000 0.00001 0.00001 0.91690 D58 2.92899 0.00000 0.00000 0.00001 0.00001 2.92900 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D61 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D62 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D63 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.482048D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0989 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,10) 1.1018 -DE/DX = 0.0 ! ! R8 R(4,11) 1.0989 -DE/DX = 0.0 ! ! R9 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3829 -DE/DX = 0.0 ! ! R11 R(5,7) 2.9168 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3687 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,7) 2.3687 -DE/DX = 0.0 ! ! R16 R(6,12) 2.9168 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,16) 1.1002 -DE/DX = 0.0 ! ! R19 R(1,6) 2.1193 -DE/DX = 0.0 ! ! R20 R(4,5) 2.1193 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.2465 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9992 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.7433 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1843 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.6452 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1843 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.393 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.6452 -DE/DX = 0.0 ! ! A10 A(3,4,11) 119.999 -DE/DX = 0.0 ! ! A11 A(3,4,12) 121.2466 -DE/DX = 0.0 ! ! A12 A(11,4,12) 114.7432 -DE/DX = 0.0 ! ! A13 A(6,5,13) 119.991 -DE/DX = 0.0 ! ! A14 A(6,5,14) 120.0092 -DE/DX = 0.0 ! ! A15 A(7,5,12) 45.2339 -DE/DX = 0.0 ! ! A16 A(7,5,13) 97.5655 -DE/DX = 0.0 ! ! A17 A(7,5,14) 137.6231 -DE/DX = 0.0 ! ! A18 A(12,5,13) 73.7455 -DE/DX = 0.0 ! ! A19 A(12,5,14) 117.8641 -DE/DX = 0.0 ! ! A20 A(13,5,14) 115.2787 -DE/DX = 0.0 ! ! A21 A(5,6,15) 120.0092 -DE/DX = 0.0 ! ! A22 A(5,6,16) 119.9911 -DE/DX = 0.0 ! ! A23 A(7,6,12) 45.234 -DE/DX = 0.0 ! ! A24 A(7,6,15) 117.8638 -DE/DX = 0.0 ! ! A25 A(7,6,16) 73.7456 -DE/DX = 0.0 ! ! A26 A(12,6,15) 137.6228 -DE/DX = 0.0 ! ! A27 A(12,6,16) 97.5656 -DE/DX = 0.0 ! ! A28 A(15,6,16) 115.2788 -DE/DX = 0.0 ! ! A29 A(1,7,5) 78.1702 -DE/DX = 0.0 ! ! A30 A(1,7,6) 63.4456 -DE/DX = 0.0 ! ! A31 A(4,12,5) 63.4455 -DE/DX = 0.0 ! ! A32 A(4,12,6) 78.17 -DE/DX = 0.0 ! ! A33 A(2,1,6) 99.339 -DE/DX = 0.0 ! ! A34 A(6,1,7) 88.8691 -DE/DX = 0.0 ! ! A35 A(6,1,8) 101.6384 -DE/DX = 0.0 ! ! A36 A(3,4,5) 99.3392 -DE/DX = 0.0 ! ! A37 A(5,4,11) 101.6383 -DE/DX = 0.0 ! ! A38 A(5,4,12) 88.8691 -DE/DX = 0.0 ! ! A39 A(4,5,6) 109.9415 -DE/DX = 0.0 ! ! A40 A(4,5,13) 90.1758 -DE/DX = 0.0 ! ! A41 A(4,5,14) 90.8587 -DE/DX = 0.0 ! ! A42 A(1,6,5) 109.9416 -DE/DX = 0.0 ! ! A43 A(1,6,15) 90.8584 -DE/DX = 0.0 ! ! A44 A(1,6,16) 90.1757 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.6164 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 155.6457 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 169.0947 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.6432 -DE/DX = 0.0 ! ! D5 D(2,1,7,5) 74.9692 -DE/DX = 0.0 ! ! D6 D(2,1,7,6) 100.2456 -DE/DX = 0.0 ! ! D7 D(8,1,7,5) -127.5789 -DE/DX = 0.0 ! ! D8 D(8,1,7,6) -102.3025 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -169.863 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 169.8628 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -169.0947 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 34.6166 -DE/DX = 0.0 ! ! D15 D(10,3,4,11) 0.6431 -DE/DX = 0.0 ! ! D16 D(10,3,4,12) -155.6455 -DE/DX = 0.0 ! ! D17 D(3,4,12,5) -100.2459 -DE/DX = 0.0 ! ! D18 D(3,4,12,6) -74.9693 -DE/DX = 0.0 ! ! D19 D(11,4,12,5) 102.3024 -DE/DX = 0.0 ! ! D20 D(11,4,12,6) 127.579 -DE/DX = 0.0 ! ! D21 D(13,5,6,15) 154.5157 -DE/DX = 0.0 ! ! D22 D(13,5,6,16) 0.0001 -DE/DX = 0.0 ! ! D23 D(14,5,6,15) 0.0004 -DE/DX = 0.0 ! ! D24 D(14,5,6,16) -154.5151 -DE/DX = 0.0 ! ! D25 D(12,5,7,1) -125.4298 -DE/DX = 0.0 ! ! D26 D(13,5,7,1) 176.5377 -DE/DX = 0.0 ! ! D27 D(14,5,7,1) -41.77 -DE/DX = 0.0 ! ! D28 D(7,5,12,4) 116.928 -DE/DX = 0.0 ! ! D29 D(13,5,12,4) -124.233 -DE/DX = 0.0 ! ! D30 D(14,5,12,4) -13.807 -DE/DX = 0.0 ! ! D31 D(12,6,7,1) -116.9285 -DE/DX = 0.0 ! ! D32 D(15,6,7,1) 13.8064 -DE/DX = 0.0 ! ! D33 D(16,6,7,1) 124.2326 -DE/DX = 0.0 ! ! D34 D(7,6,12,4) 125.4294 -DE/DX = 0.0 ! ! D35 D(15,6,12,4) 41.7699 -DE/DX = 0.0 ! ! D36 D(16,6,12,4) -176.5379 -DE/DX = 0.0 ! ! D37 D(6,1,2,3) 59.7643 -DE/DX = 0.0 ! ! D38 D(6,1,2,9) -109.9736 -DE/DX = 0.0 ! ! D39 D(2,1,6,5) -51.8382 -DE/DX = 0.0 ! ! D40 D(2,1,6,15) 70.6778 -DE/DX = 0.0 ! ! D41 D(2,1,6,16) -174.0373 -DE/DX = 0.0 ! ! D42 D(7,1,6,5) 69.6649 -DE/DX = 0.0 ! ! D43 D(7,1,6,15) -167.8191 -DE/DX = 0.0 ! ! D44 D(7,1,6,16) -52.5343 -DE/DX = 0.0 ! ! D45 D(8,1,6,5) -175.2885 -DE/DX = 0.0 ! ! D46 D(8,1,6,15) -52.7725 -DE/DX = 0.0 ! ! D47 D(8,1,6,16) 62.5124 -DE/DX = 0.0 ! ! D48 D(2,3,4,5) -59.7643 -DE/DX = 0.0 ! ! D49 D(10,3,4,5) 109.9735 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) 51.838 -DE/DX = 0.0 ! ! D51 D(3,4,5,13) 174.0371 -DE/DX = 0.0 ! ! D52 D(3,4,5,14) -70.6781 -DE/DX = 0.0 ! ! D53 D(11,4,5,6) 175.2882 -DE/DX = 0.0 ! ! D54 D(11,4,5,13) -62.5128 -DE/DX = 0.0 ! ! D55 D(11,4,5,14) 52.7721 -DE/DX = 0.0 ! ! D56 D(12,4,5,6) -69.6652 -DE/DX = 0.0 ! ! D57 D(12,4,5,13) 52.5338 -DE/DX = 0.0 ! ! D58 D(12,4,5,14) 167.8187 -DE/DX = 0.0 ! ! D59 D(4,5,6,1) 0.0001 -DE/DX = 0.0 ! ! D60 D(4,5,6,15) -103.1765 -DE/DX = 0.0 ! ! D61 D(4,5,6,16) 102.3079 -DE/DX = 0.0 ! ! D62 D(13,5,6,1) -102.3077 -DE/DX = 0.0 ! ! 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00000037,0.00000061,0.00000012,0.,-0.00000003,0.,0.,0.00000005,0.,0.,0 .00000003,0.00000014,0.00000019,0.00000004,-0.00000050,-0.00000009,0.0 0000068,0.00000010,0.00000024,-0.00000042,-0.00000015,-0.00000010,0.00 000023,0.00000004,-0.00000002,0.00000006,0.00000020,-0.00000004,-0.000 00025|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 20:18:03 2009.