Entering Link 1 = C:\G03W\l1.exe PID= 2388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST3.ch k ------------------------------------- # opt=qst3 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,14=-1,18=20,27=203/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20,27=203/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- cycloadd_1_TSOpt(method1) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45975 2.07477 1.02408 C -1.75636 1.96556 1.40283 C -2.59532 0.76054 0.93841 C -2.037 -0.19066 0.15097 C -0.36362 -1.32911 2.11952 C 0.33832 -0.25184 2.54768 H -3.61906 0.67432 1.23745 H -2.19718 2.71658 2.02455 H 1.27047 -0.00242 2.0853 H -0.03961 0.34931 3.34811 H -1.29576 -1.57853 2.58189 H 0.01432 -1.93027 1.31909 H -0.01893 1.32374 0.40235 H 0.12317 2.91202 1.34676 H -1.01326 -0.10443 -0.14807 H -2.61991 -1.02791 -0.17171 --------------------- cycloadd_1_TSOpt_QST3 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.47008 0.99735 1.08573 C -3.10948 -0.38719 0.85471 C -2.42636 -1.38789 0.23441 C -0.90388 -1.29717 0.00425 C -0.44179 0.16839 -0.08209 C -0.93697 0.89332 1.17286 H -2.95395 -2.26084 -0.08885 H -4.11487 -0.56034 1.17737 H -0.52789 1.88073 1.22345 H -0.63697 0.34219 2.03955 H 0.62684 0.18936 -0.1321 H -0.84515 0.64898 -0.94883 H -2.72108 1.62129 0.2535 H -2.85052 1.42886 1.98793 H -0.64028 -1.80841 -0.898 H -0.41484 -1.75866 0.83657 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45697 1.9491 1.19 C -1.99459 2.0313 1.16638 C -2.72409 0.96351 0.76113 C -2.01545 -0.33207 0.32424 C -0.54722 -0.87811 1.70452 C 0.18156 0.19398 2.09956 H -3.79244 1.02063 0.74472 H -2.48696 2.93148 1.46994 H 1.0727 0.45954 1.57019 H -0.13418 0.7749 2.94084 H -1.43837 -1.14367 2.23389 H -0.23149 -1.45903 0.86324 H 0.10722 2.23119 0.32569 H 0.0472 1.60991 2.07071 H -1.73926 -0.47153 -0.70005 H -1.79927 -1.0928 1.04497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 1.3552 1.5424 estimate D2E/DX2 ! ! R2 R(1,6) 2.0774 2.8933 1.5391 estimate D2E/DX2 ! ! R3 R(1,9) 2.1687 2.9042 2.1381 estimate D2E/DX2 ! ! R4 R(1,10) 2.1327 2.9249 2.1678 estimate D2E/DX2 ! ! R5 R(1,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R6 R(1,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(2,3) 1.3552 1.54 1.3612 estimate D2E/DX2 ! ! R8 R(2,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(2,10) 2.8615 3.0567 2.8371 estimate D2E/DX2 ! ! R10 R(3,4) 1.54 1.3552 1.5424 estimate D2E/DX2 ! ! R11 R(3,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(3,11) 2.8744 3.1403 3.456 estimate D2E/DX2 ! ! R13 R(4,5) 2.0878 2.8234 1.5391 estimate D2E/DX2 ! ! R14 R(4,11) 2.1537 2.8957 2.1381 estimate D2E/DX2 ! ! R15 R(4,12) 2.1779 2.9323 2.1678 estimate D2E/DX2 ! ! R16 R(4,15) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R17 R(4,16) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R18 R(5,6) 1.3552 1.3552 1.5315 estimate D2E/DX2 ! ! R19 R(5,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R20 R(5,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R21 R(5,13) 3.4637 3.1789 2.7237 estimate D2E/DX2 ! ! R22 R(5,15) 2.7145 2.6578 2.1478 estimate D2E/DX2 ! ! R23 R(5,16) 1.4313 3.2298 2.135 estimate D2E/DX2 ! ! R24 R(6,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R25 R(6,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R26 R(6,13) 2.7023 2.6856 2.135 estimate D2E/DX2 ! ! R27 R(6,15) 3.4598 3.0192 3.417 estimate D2E/DX2 ! ! A1 A(2,1,13) 120.0 120.0 108.0407 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 120.0 109.9311 estimate D2E/DX2 ! ! A3 A(13,1,14) 120.0 120.0 109.7095 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 120.0 121.3404 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 120.0 119.3141 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 120.0 119.3407 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 120.0 121.3404 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 120.0 119.3407 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0 120.0 119.3141 estimate D2E/DX2 ! ! A10 A(3,4,15) 120.0 120.0 109.9311 estimate D2E/DX2 ! ! A11 A(3,4,16) 120.0 120.0 108.0407 estimate D2E/DX2 ! ! A12 A(15,4,16) 120.0 120.0 109.7095 estimate D2E/DX2 ! ! A13 A(6,5,11) 120.0 120.0 110.6053 estimate D2E/DX2 ! ! A14 A(6,5,12) 120.0 120.0 109.224 estimate D2E/DX2 ! ! A15 A(11,5,12) 120.0 120.0 109.2587 estimate D2E/DX2 ! ! A16 A(5,6,9) 120.0 120.0 110.6053 estimate D2E/DX2 ! ! A17 A(5,6,10) 120.0 120.0 109.224 estimate D2E/DX2 ! ! A18 A(9,6,10) 120.0 120.0 109.2587 estimate D2E/DX2 ! ! A19 A(2,1,6) 111.0207 92.977 111.1446 estimate D2E/DX2 ! ! A20 A(6,1,13) 114.4778 68.1566 108.4878 estimate D2E/DX2 ! ! A21 A(6,1,14) 39.3717 108.6713 109.493 estimate D2E/DX2 ! ! A22 A(3,4,5) 110.8589 97.0117 111.1446 estimate D2E/DX2 ! ! A23 A(5,4,15) 114.6618 70.141 109.493 estimate D2E/DX2 ! ! A24 A(5,4,16) 39.3461 102.5702 108.4878 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3452 101.9313 107.919 estimate D2E/DX2 ! ! A26 A(4,5,11) 78.8313 83.0476 108.7311 estimate D2E/DX2 ! ! A27 A(4,5,12) 80.1953 85.0843 111.0969 estimate D2E/DX2 ! ! A28 A(1,6,5) 112.0525 109.2675 107.919 estimate D2E/DX2 ! ! A29 A(1,6,9) 80.1939 79.9388 108.7311 estimate D2E/DX2 ! ! A30 A(1,6,10) 78.1621 81.0671 111.0969 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 90.0 0.0 92.1801 estimate D2E/DX2 ! ! D2 D(13,1,2,8) -90.0 -179.9998 -87.0182 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -90.0 179.9999 -148.1243 estimate D2E/DX2 ! ! D4 D(14,1,2,8) 90.0 0.0001 32.6774 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 0.0001 13.2219 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -180.0 -180.0 -167.58 estimate D2E/DX2 ! ! D7 D(8,2,3,4) -180.0 179.9999 -167.58 estimate D2E/DX2 ! ! D8 D(8,2,3,7) 0.0 -0.0002 11.6181 estimate D2E/DX2 ! ! D9 D(2,3,4,15) -90.0 -0.0001 -148.1243 estimate D2E/DX2 ! ! D10 D(2,3,4,16) 90.0 180.0 92.1801 estimate D2E/DX2 ! ! D11 D(7,3,4,15) 90.0 180.0 32.6774 estimate D2E/DX2 ! ! D12 D(7,3,4,16) -90.0 0.0001 -87.0182 estimate D2E/DX2 ! ! D13 D(11,5,6,9) -179.9998 180.0 53.4676 estimate D2E/DX2 ! ! D14 D(11,5,6,10) 0.0001 0.0 -66.8169 estimate D2E/DX2 ! ! D15 D(12,5,6,9) 0.0 0.0001 -66.8169 estimate D2E/DX2 ! ! D16 D(12,5,6,10) 179.9999 -179.9998 172.8986 estimate D2E/DX2 ! ! D17 D(6,1,2,3) -47.2577 -66.4101 -26.7371 estimate D2E/DX2 ! ! D18 D(6,1,2,8) 132.7423 113.59 154.0646 estimate D2E/DX2 ! ! D19 D(2,1,6,5) 42.891 58.792 53.7655 estimate D2E/DX2 ! ! D20 D(2,1,6,9) 161.41 177.2112 173.7788 estimate D2E/DX2 ! ! D21 D(2,1,6,10) -74.9023 -59.9735 -65.948 estimate D2E/DX2 ! ! D22 D(13,1,6,5) -96.8819 -62.4434 -64.8831 estimate D2E/DX2 ! ! D23 D(13,1,6,9) 21.637 55.9758 55.1303 estimate D2E/DX2 ! ! D24 D(13,1,6,10) 145.3248 178.7911 175.4035 estimate D2E/DX2 ! ! D25 D(14,1,6,5) 154.9835 -178.1106 175.4087 estimate D2E/DX2 ! ! D26 D(14,1,6,9) -86.4975 -59.6914 -64.5779 estimate D2E/DX2 ! ! D27 D(14,1,6,10) 37.1903 63.1239 55.6952 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 47.3579 71.0824 -26.7371 estimate D2E/DX2 ! ! D29 D(7,3,4,5) -132.6421 -108.9175 154.0646 estimate D2E/DX2 ! ! D30 D(3,4,5,6) -43.5905 -55.2602 53.7655 estimate D2E/DX2 ! ! D31 D(3,4,5,11) 74.4457 64.0186 173.7788 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -162.0962 -174.9137 -65.948 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 96.2032 64.1591 175.4087 estimate D2E/DX2 ! ! D34 D(15,4,5,11) -145.7606 -176.5621 -64.5779 estimate D2E/DX2 ! ! D35 D(15,4,5,12) -22.3025 -55.4944 55.6952 estimate D2E/DX2 ! ! D36 D(16,4,5,6) -155.873 -178.1868 -64.8831 estimate D2E/DX2 ! ! D37 D(16,4,5,11) -37.8368 -58.908 55.1303 estimate D2E/DX2 ! ! D38 D(16,4,5,12) 85.6213 62.1597 175.4035 estimate D2E/DX2 ! ! D39 D(4,5,6,1) 0.4118 -1.876 -68.8817 estimate D2E/DX2 ! ! D40 D(4,5,6,9) -90.8313 -91.1954 172.2929 estimate D2E/DX2 ! ! D41 D(4,5,6,10) 89.1686 88.8047 52.0084 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -88.7567 -90.6806 172.2929 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 91.2431 89.3195 52.0084 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.456966 1.949103 1.189997 2 6 0 -1.994589 2.031300 1.166381 3 6 0 -2.724093 0.963515 0.761132 4 6 0 -2.015451 -0.332074 0.324237 5 6 0 -0.547223 -0.878113 1.704520 6 6 0 0.181557 0.193984 2.099560 7 1 0 -3.792442 1.020626 0.744723 8 1 0 -2.486957 2.931481 1.469938 9 1 0 1.072703 0.459544 1.570186 10 1 0 -0.134181 0.774899 2.940836 11 1 0 -1.438371 -1.143672 2.233893 12 1 0 -0.231486 -1.459028 0.863243 13 1 0 0.107215 2.231186 0.325688 14 1 0 0.047203 1.609909 2.070713 15 1 0 -1.739260 -0.471526 -0.700053 16 1 0 -1.799274 -1.092803 1.044972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 2.895200 2.509019 1.540000 0.000000 5 C 2.875071 3.293804 3.003388 2.087830 0.000000 6 C 2.077368 2.997026 3.290345 2.873212 1.355200 7 H 3.490808 2.105120 1.070000 2.272510 3.880446 8 H 2.272510 1.070000 2.105120 3.490808 4.281426 9 H 2.168690 3.470123 3.914615 3.422826 2.105120 10 H 2.132694 2.861530 3.390329 3.407515 2.105120 11 H 3.408537 3.395497 2.874429 2.153717 1.070000 12 H 3.431175 3.922093 3.477388 2.177862 1.070000 13 H 1.070000 2.272510 3.132556 3.328065 3.463699 14 H 1.070000 2.272510 3.132556 3.328065 2.584123 15 H 3.328065 3.132556 2.272510 1.070000 2.714450 16 H 3.328065 3.132556 2.272510 1.070000 1.431338 6 7 8 9 10 6 C 0.000000 7 H 4.279204 0.000000 8 H 3.874440 2.425200 0.000000 9 H 1.070000 4.966471 4.334940 0.000000 10 H 1.070000 4.273894 3.514249 1.853294 0.000000 11 H 2.105120 3.527529 4.276685 3.052261 2.425200 12 H 2.105120 4.340868 4.973108 2.425200 3.052261 13 H 2.702284 4.104677 2.920522 2.370582 3.003006 14 H 1.422578 4.104677 2.920522 1.620345 1.219530 15 H 3.459809 2.920522 4.104677 3.732025 4.169645 16 H 2.586825 2.920522 4.104677 3.306642 3.139291 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 H 4.173697 3.744511 0.000000 14 H 3.133011 3.309687 1.853294 0.000000 15 H 3.024955 2.385883 3.430200 3.898842 0.000000 16 H 1.243532 1.620217 3.898843 3.430200 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.278080 -1.447246 0.412771 2 6 0 -1.450949 -0.677210 -0.222069 3 6 0 -1.451744 0.677989 -0.220527 4 6 0 -0.279777 1.447952 0.416066 5 6 0 1.551641 0.676890 -0.224564 6 6 0 1.546072 -0.678277 -0.217003 7 1 0 -2.266660 1.213013 -0.661617 8 1 0 -2.265238 -1.212185 -0.664377 9 1 0 1.863840 -1.209727 0.655628 10 1 0 1.223906 -1.216801 -1.083664 11 1 0 1.233870 1.208341 -1.097193 12 1 0 1.873806 1.215415 0.642097 13 1 0 -0.312321 -1.715944 1.447918 14 1 0 0.571077 -1.713572 -0.181285 15 1 0 -0.314331 1.714253 1.451822 16 1 0 0.569066 1.716625 -0.177382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6812750 3.4585380 2.2528464 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2059529330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.707D+00 DiagD=T ESCF= 18.167767 Diff= 0.138D+02 RMSDP= 0.243D+00. It= 2 PL= 0.614D-01 DiagD=T ESCF= 11.390509 Diff=-0.678D+01 RMSDP= 0.785D-02. It= 3 PL= 0.245D-01 DiagD=F ESCF= 10.860918 Diff=-0.530D+00 RMSDP= 0.497D-02. It= 4 PL= 0.822D-02 DiagD=F ESCF= 10.734933 Diff=-0.126D+00 RMSDP= 0.116D-02. It= 5 PL= 0.513D-02 DiagD=F ESCF= 10.766975 Diff= 0.320D-01 RMSDP= 0.743D-03. It= 6 PL= 0.325D-02 DiagD=F ESCF= 10.764345 Diff=-0.263D-02 RMSDP= 0.132D-02. It= 7 PL= 0.224D-03 DiagD=F ESCF= 10.759174 Diff=-0.517D-02 RMSDP= 0.111D-03. It= 8 PL= 0.123D-03 DiagD=F ESCF= 10.762225 Diff= 0.305D-02 RMSDP= 0.729D-04. It= 9 PL= 0.106D-03 DiagD=F ESCF= 10.762200 Diff=-0.244D-04 RMSDP= 0.161D-03. It= 10 PL= 0.532D-04 DiagD=F ESCF= 10.762129 Diff=-0.708D-04 RMSDP= 0.841D-05. It= 11 PL= 0.287D-04 DiagD=F ESCF= 10.762176 Diff= 0.463D-04 RMSDP= 0.515D-05. It= 12 PL= 0.193D-04 DiagD=F ESCF= 10.762176 Diff=-0.127D-06 RMSDP= 0.956D-05. It= 13 PL= 0.231D-05 DiagD=F ESCF= 10.762175 Diff=-0.268D-06 RMSDP= 0.100D-05. It= 14 PL= 0.170D-05 DiagD=F ESCF= 10.762175 Diff= 0.152D-06 RMSDP= 0.692D-06. 3-point extrapolation. It= 15 PL= 0.150D-05 DiagD=F ESCF= 10.762175 Diff=-0.219D-08 RMSDP= 0.159D-05. It= 16 PL= 0.630D-05 DiagD=F ESCF= 10.762175 Diff=-0.118D-08 RMSDP= 0.837D-06. It= 17 PL= 0.187D-05 DiagD=F ESCF= 10.762175 Diff= 0.228D-08 RMSDP= 0.599D-06. It= 18 PL= 0.146D-05 DiagD=F ESCF= 10.762175 Diff=-0.161D-08 RMSDP= 0.162D-05. It= 19 PL= 0.238D-06 DiagD=F ESCF= 10.762175 Diff=-0.672D-08 RMSDP= 0.483D-07. Energy= 0.395510408254 NIter= 20. Dipole moment= 0.224113 -0.000137 -0.087655 ********************************************************************** 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 -- -1.37290 -1.20811 -1.10627 -0.89739 -0.85478 Alpha occ. eigenvalues -- -0.67579 -0.62949 -0.59571 -0.56034 -0.50904 Alpha occ. eigenvalues -- -0.50445 -0.47597 -0.44273 -0.43835 -0.37323 Alpha occ. eigenvalues -- -0.33998 -0.26660 Alpha virt. eigenvalues -- -0.02278 0.04225 0.06148 0.14287 0.14890 Alpha virt. eigenvalues -- 0.14981 0.15365 0.16575 0.17551 0.17818 Alpha virt. eigenvalues -- 0.18778 0.19204 0.19364 0.19523 0.19950 Alpha virt. eigenvalues -- 0.20986 0.21351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142196 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142389 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.322571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231336 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232348 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 0.861519 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881303 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875033 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875816 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881485 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 0.874794 0.000000 0.000000 0.000000 14 H 0.000000 0.808024 0.000000 0.000000 15 H 0.000000 0.000000 0.874617 0.000000 16 H 0.000000 0.000000 0.000000 0.810095 Mulliken atomic charges: 1 1 C -0.324921 2 C -0.142196 3 C -0.142389 4 C -0.322571 5 C -0.231336 6 C -0.232348 7 H 0.138481 8 H 0.138448 9 H 0.118697 10 H 0.124967 11 H 0.124184 12 H 0.118515 13 H 0.125206 14 H 0.191976 15 H 0.125383 16 H 0.189905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007739 2 C -0.003748 3 C -0.003908 4 C -0.007283 5 C 0.011363 6 C 0.011315 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 Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.100259661 0.017042979 -0.017555335 2 6 0.073328714 -0.043861722 -0.016657122 3 6 0.073498853 -0.043838519 -0.016561608 4 6 -0.050568438 0.087885241 0.011385596 5 6 0.012166030 0.004805918 -0.019749066 6 6 0.007773660 -0.004712896 -0.023129619 7 1 -0.018101667 -0.007033055 -0.001741420 8 1 -0.001090476 0.017870555 0.007694494 9 1 0.044028267 -0.017735248 -0.002300004 10 1 0.001801558 -0.020370504 0.062089687 11 1 -0.002163252 -0.024712396 0.057866856 12 1 0.033846854 -0.031891374 -0.007381744 13 1 0.002559656 -0.001979797 -0.013706270 14 1 0.002300713 0.098212909 0.020098048 15 1 0.007384052 0.004740739 -0.011002109 16 1 -0.086504865 -0.034422830 -0.029350385 ------------------------------------------------------------------- Cartesian Forces: Max 0.100259661 RMS 0.038424749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073218191 RMS 0.021386640 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 -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.02827 0.00934 0.01261 0.01408 0.01726 Eigenvalues --- 0.01790 0.02562 0.00608 0.02841 0.03421 Eigenvalues --- 0.03508 0.03756 0.04008 0.04393 0.05201 Eigenvalues --- 0.06101 0.06321 0.06709 0.07578 0.08029 Eigenvalues --- 0.08298 0.08663 0.09182 0.11130 0.12160 Eigenvalues --- 0.16000 0.16000 0.19216 0.23794 0.24732 Eigenvalues --- 0.30939 0.31480 0.35623 0.35736 0.36072 Eigenvalues --- 0.36311 0.36446 0.37230 0.37230 0.37230 Eigenvalues --- 0.40330 0.511271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04546 0.24051 0.13588 0.14191 -0.01478 R6 R7 R8 R9 R10 1 0.00000 0.03667 0.00000 0.06784 -0.01662 R11 R12 R13 R14 R15 1 0.00000 -0.08585 0.21853 0.15442 0.15788 R16 R17 R18 R19 R20 1 -0.00332 0.00041 -0.00440 -0.00074 -0.00391 R21 R22 R23 R24 R25 1 0.06651 0.12290 0.22418 0.00329 -0.00045 R26 R27 A1 A2 A3 1 0.12028 -0.11163 0.04091 -0.00606 -0.03485 A4 A5 A6 A7 A8 1 -0.00794 0.00399 0.00395 -0.02186 0.01091 A9 A10 A11 A12 A13 1 0.01095 0.04461 -0.01577 -0.02884 0.00991 A14 A15 A16 A17 A18 1 0.00194 -0.01185 0.00573 0.00268 -0.00842 A19 A20 A21 A22 A23 1 -0.02043 -0.06609 0.00928 -0.03755 -0.05572 A24 A25 A26 A27 A28 1 0.01706 -0.05080 -0.01881 -0.01678 -0.01378 A29 A30 D1 D2 D3 1 -0.03949 -0.03500 -0.14854 -0.15598 -0.06396 D4 D5 D6 D7 D8 1 -0.07140 -0.01766 -0.03258 -0.01022 -0.02513 D9 D10 D11 D12 D13 1 0.22230 0.13973 0.23721 0.15464 0.19591 D14 D15 D16 D17 D18 1 0.09227 0.09844 -0.00520 -0.06175 -0.06919 D19 D20 D21 D22 D23 1 -0.00488 -0.01352 0.00406 0.02912 0.02049 D24 D25 D26 D27 D28 1 0.03806 0.00849 -0.00014 0.01743 0.13545 D29 D30 D31 D32 D33 1 0.15036 -0.16747 -0.16239 -0.16288 -0.20379 D34 D35 D36 D37 D38 1 -0.19871 -0.19920 -0.18469 -0.17961 -0.18010 D39 D40 D41 D42 D43 1 0.09360 0.14778 0.04414 0.14173 0.04426 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04546 -0.04546 0.04282 0.02827 2 R2 -0.24051 0.24051 0.00188 0.00934 3 R3 -0.13588 0.13588 -0.00133 0.01261 4 R4 -0.14191 0.14191 0.00113 0.01408 5 R5 0.01478 -0.01478 -0.00010 0.01726 6 R6 0.00000 0.00000 0.00102 0.01790 7 R7 -0.03667 0.03667 0.01614 0.02562 8 R8 0.00000 0.00000 -0.00180 0.00608 9 R9 -0.06784 0.06784 0.00655 0.02841 10 R10 0.01662 -0.01662 -0.02370 0.03421 11 R11 0.00000 0.00000 0.00185 0.03508 12 R12 0.08585 -0.08585 -0.00882 0.03756 13 R13 -0.21853 0.21853 -0.00152 0.04008 14 R14 -0.15442 0.15442 0.01275 0.04393 15 R15 -0.15788 0.15788 -0.01537 0.05201 16 R16 0.00332 -0.00332 0.01404 0.06101 17 R17 -0.00041 0.00041 0.03855 0.06321 18 R18 0.00440 -0.00440 -0.01456 0.06709 19 R19 0.00074 -0.00074 0.00954 0.07578 20 R20 0.00391 -0.00391 0.00120 0.08029 21 R21 -0.06651 0.06651 -0.00160 0.08298 22 R22 -0.12290 0.12290 0.01656 0.08663 23 R23 -0.22418 0.22418 0.03611 0.09182 24 R24 -0.00329 0.00329 0.04374 0.11130 25 R25 0.00045 -0.00045 -0.00017 0.12160 26 R26 -0.12028 0.12028 -0.00810 0.16000 27 R27 0.11163 -0.11163 0.00001 0.16000 28 A1 -0.04091 0.04091 0.00179 0.19216 29 A2 0.00606 -0.00606 -0.00084 0.23794 30 A3 0.03485 -0.03485 -0.04682 0.24732 31 A4 0.00794 -0.00794 0.01441 0.30939 32 A5 -0.00399 0.00399 0.01103 0.31480 33 A6 -0.00395 0.00395 0.01528 0.35623 34 A7 0.02186 -0.02186 0.00296 0.35736 35 A8 -0.01091 0.01091 0.00523 0.36072 36 A9 -0.01095 0.01095 0.01786 0.36311 37 A10 -0.04461 0.04461 0.01063 0.36446 38 A11 0.01577 -0.01577 -0.00675 0.37230 39 A12 0.02884 -0.02884 0.00886 0.37230 40 A13 -0.00991 0.00991 0.00886 0.37230 41 A14 -0.00194 0.00194 0.02476 0.40330 42 A15 0.01185 -0.01185 -0.00522 0.51127 43 A16 -0.00573 0.00573 0.000001000.00000 44 A17 -0.00268 0.00268 0.000001000.00000 45 A18 0.00842 -0.00842 0.000001000.00000 46 A19 0.02043 -0.02043 0.000001000.00000 47 A20 0.06609 -0.06609 0.000001000.00000 48 A21 -0.00928 0.00928 0.000001000.00000 49 A22 0.03755 -0.03755 0.000001000.00000 50 A23 0.05572 -0.05572 0.000001000.00000 51 A24 -0.01706 0.01706 0.000001000.00000 52 A25 0.05080 -0.05080 0.000001000.00000 53 A26 0.01881 -0.01881 0.000001000.00000 54 A27 0.01678 -0.01678 0.000001000.00000 55 A28 0.01378 -0.01378 0.000001000.00000 56 A29 0.03949 -0.03949 0.000001000.00000 57 A30 0.03500 -0.03500 0.000001000.00000 58 D1 0.14854 -0.14854 0.000001000.00000 59 D2 0.15598 -0.15598 0.000001000.00000 60 D3 0.06396 -0.06396 0.000001000.00000 61 D4 0.07140 -0.07140 0.000001000.00000 62 D5 0.01766 -0.01766 0.000001000.00000 63 D6 0.03258 -0.03258 0.000001000.00000 64 D7 0.01022 -0.01022 0.000001000.00000 65 D8 0.02513 -0.02513 0.000001000.00000 66 D9 -0.22230 0.22230 0.000001000.00000 67 D10 -0.13973 0.13973 0.000001000.00000 68 D11 -0.23721 0.23721 0.000001000.00000 69 D12 -0.15464 0.15464 0.000001000.00000 70 D13 -0.19591 0.19591 0.000001000.00000 71 D14 -0.09227 0.09227 0.000001000.00000 72 D15 -0.09844 0.09844 0.000001000.00000 73 D16 0.00520 -0.00520 0.000001000.00000 74 D17 0.06175 -0.06175 0.000001000.00000 75 D18 0.06919 -0.06919 0.000001000.00000 76 D19 0.00488 -0.00488 0.000001000.00000 77 D20 0.01352 -0.01352 0.000001000.00000 78 D21 -0.00406 0.00406 0.000001000.00000 79 D22 -0.02912 0.02912 0.000001000.00000 80 D23 -0.02049 0.02049 0.000001000.00000 81 D24 -0.03806 0.03806 0.000001000.00000 82 D25 -0.00849 0.00849 0.000001000.00000 83 D26 0.00014 -0.00014 0.000001000.00000 84 D27 -0.01743 0.01743 0.000001000.00000 85 D28 -0.13545 0.13545 0.000001000.00000 86 D29 -0.15036 0.15036 0.000001000.00000 87 D30 0.16747 -0.16747 0.000001000.00000 88 D31 0.16239 -0.16239 0.000001000.00000 89 D32 0.16288 -0.16288 0.000001000.00000 90 D33 0.20379 -0.20379 0.000001000.00000 91 D34 0.19871 -0.19871 0.000001000.00000 92 D35 0.19920 -0.19920 0.000001000.00000 93 D36 0.18469 -0.18469 0.000001000.00000 94 D37 0.17961 -0.17961 0.000001000.00000 95 D38 0.18010 -0.18010 0.000001000.00000 96 D39 -0.09360 0.09360 0.000001000.00000 97 D40 -0.14778 0.14778 0.000001000.00000 98 D41 -0.04414 0.04414 0.000001000.00000 99 D42 -0.14173 0.14173 0.000001000.00000 100 D43 -0.04426 0.04426 0.000001000.00000 RFO step: Lambda0=5.922618633D-02 Lambda=-6.25732849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.02801149 RMS(Int)= 0.00084503 Iteration 2 RMS(Cart)= 0.00063812 RMS(Int)= 0.00023837 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.07181 0.00000 -0.01061 -0.01069 2.89949 R2 3.92566 0.02070 0.00000 -0.05123 -0.05137 3.87429 R3 4.09823 0.02765 0.00000 -0.01652 -0.01654 4.08169 R4 4.03021 0.04548 0.00000 -0.01093 -0.01075 4.01946 R5 2.02201 -0.00194 0.00000 0.00423 0.00416 2.02617 R6 2.02201 -0.01351 0.00000 -0.00304 -0.00304 2.01896 R7 2.56096 -0.00856 0.00000 -0.01158 -0.01153 2.54943 R8 2.02201 0.01772 0.00000 0.00399 0.00399 2.02600 R9 5.40751 -0.00687 0.00000 -0.01201 -0.01178 5.39573 R10 2.91018 -0.07322 0.00000 -0.01807 -0.01783 2.89235 R11 2.02201 0.01773 0.00000 0.00399 0.00399 2.02600 R12 5.43188 -0.00843 0.00000 0.03154 0.03116 5.46304 R13 3.94543 -0.00516 0.00000 -0.06645 -0.06675 3.87868 R14 4.06993 0.03378 0.00000 -0.02607 -0.02587 4.04407 R15 4.11556 0.01832 0.00000 -0.03361 -0.03340 4.08216 R16 2.02201 0.00826 0.00000 0.00343 0.00369 2.02569 R17 2.02201 0.00718 0.00000 0.00256 0.00267 2.02467 R18 2.56096 0.04125 0.00000 0.01047 0.01092 2.57188 R19 2.02201 0.02665 0.00000 0.00700 0.00698 2.02898 R20 2.02201 0.02710 0.00000 0.00756 0.00748 2.02949 R21 6.54544 0.02249 0.00000 -0.00686 -0.00693 6.53851 R22 5.12957 -0.00581 0.00000 -0.03928 -0.03903 5.09054 R23 2.70484 0.05244 0.00000 -0.03152 -0.03121 2.67362 R24 2.02201 0.02427 0.00000 0.00485 0.00486 2.02687 R25 2.02201 0.02389 0.00000 0.00629 0.00621 2.02822 R26 5.10658 -0.00134 0.00000 -0.02835 -0.02819 5.07838 R27 6.53809 0.01176 0.00000 0.03812 0.03748 6.57557 A1 2.09440 -0.00155 0.00000 -0.01217 -0.01250 2.08189 A2 2.09440 0.00926 0.00000 0.00431 0.00363 2.09802 A3 2.09440 -0.00771 0.00000 0.00786 0.00694 2.10133 A4 2.09440 0.01984 0.00000 0.01163 0.01134 2.10574 A5 2.09440 -0.01802 0.00000 -0.00939 -0.00926 2.08513 A6 2.09440 -0.00182 0.00000 -0.00225 -0.00213 2.09227 A7 2.09440 0.01755 0.00000 0.01561 0.01520 2.10959 A8 2.09440 -0.00067 0.00000 -0.00423 -0.00407 2.09033 A9 2.09440 -0.01688 0.00000 -0.01138 -0.01122 2.08317 A10 2.09440 -0.00850 0.00000 -0.01520 -0.01524 2.07916 A11 2.09440 0.01071 0.00000 0.00679 0.00630 2.10070 A12 2.09440 -0.00221 0.00000 0.00840 0.00827 2.10266 A13 2.09440 -0.01035 0.00000 -0.00759 -0.00788 2.08651 A14 2.09440 0.00521 0.00000 0.00075 0.00041 2.09480 A15 2.09440 0.00514 0.00000 0.00684 0.00649 2.10089 A16 2.09440 0.00688 0.00000 0.00059 0.00043 2.09483 A17 2.09440 -0.00914 0.00000 -0.00529 -0.00558 2.08882 A18 2.09440 0.00225 0.00000 0.00471 0.00438 2.09877 A19 1.93768 -0.00600 0.00000 -0.00019 -0.00029 1.93739 A20 1.99802 -0.01362 0.00000 0.01160 0.01189 2.00990 A21 0.68717 0.07151 0.00000 0.05398 0.05394 0.74110 A22 1.93485 0.00203 0.00000 0.00975 0.00931 1.94416 A23 2.00123 -0.00488 0.00000 0.01437 0.01469 2.01592 A24 0.68672 0.03193 0.00000 0.01496 0.01501 0.70173 A25 1.94334 -0.00718 0.00000 0.01492 0.01459 1.95793 A26 1.37587 0.01563 0.00000 0.01549 0.01567 1.39153 A27 1.39967 0.00730 0.00000 0.01155 0.01172 1.41139 A28 1.95568 -0.00205 0.00000 0.00593 0.00564 1.96133 A29 1.39965 0.00081 0.00000 0.01396 0.01399 1.41364 A30 1.36419 0.01049 0.00000 0.01649 0.01663 1.38082 D1 1.57080 -0.01407 0.00000 0.03554 0.03558 1.60638 D2 -1.57080 -0.00239 0.00000 0.04622 0.04615 -1.52465 D3 -1.57080 -0.06157 0.00000 -0.03105 -0.03098 -1.60178 D4 1.57080 -0.04989 0.00000 -0.02037 -0.02042 1.55038 D5 0.00000 -0.00498 0.00000 0.00068 0.00062 0.00062 D6 -3.14159 0.00795 0.00000 0.01532 0.01511 -3.12649 D7 -3.14159 -0.01666 0.00000 -0.01000 -0.00999 3.13160 D8 0.00000 -0.00373 0.00000 0.00464 0.00450 0.00450 D9 -1.57080 0.01314 0.00000 -0.05885 -0.05910 -1.62990 D10 1.57080 0.03464 0.00000 -0.01965 -0.02002 1.55078 D11 1.57080 0.00021 0.00000 -0.07349 -0.07353 1.49726 D12 -1.57080 0.02171 0.00000 -0.03428 -0.03445 -1.60525 D13 -3.14159 -0.01451 0.00000 -0.07412 -0.07404 3.06756 D14 0.00000 -0.00379 0.00000 -0.03185 -0.03202 -0.03202 D15 0.00000 0.00324 0.00000 -0.02655 -0.02661 -0.02661 D16 3.14159 0.01396 0.00000 0.01572 0.01541 -3.12619 D17 -0.82480 0.01796 0.00000 0.03103 0.03113 -0.79367 D18 2.31679 0.02964 0.00000 0.04171 0.04170 2.35849 D19 0.74859 -0.02279 0.00000 -0.00977 -0.01001 0.73858 D20 2.81714 -0.01511 0.00000 -0.00387 -0.00410 2.81304 D21 -1.30729 -0.01663 0.00000 -0.00965 -0.00983 -1.31712 D22 -1.69091 0.00204 0.00000 -0.00348 -0.00339 -1.69430 D23 0.37764 0.00972 0.00000 0.00241 0.00252 0.38016 D24 2.53640 0.00820 0.00000 -0.00336 -0.00321 2.53319 D25 2.70497 -0.00694 0.00000 -0.00706 -0.00714 2.69784 D26 -1.50967 0.00074 0.00000 -0.00116 -0.00123 -1.51089 D27 0.64909 -0.00077 0.00000 -0.00694 -0.00696 0.64214 D28 0.82655 -0.00248 0.00000 -0.04078 -0.04113 0.78542 D29 -2.31504 -0.01542 0.00000 -0.05542 -0.05557 -2.37061 D30 -0.76080 0.01871 0.00000 0.05937 0.05932 -0.70147 D31 1.29932 0.01298 0.00000 0.05622 0.05631 1.35563 D32 -2.82911 0.01066 0.00000 0.05428 0.05421 -2.77490 D33 1.67906 0.00211 0.00000 0.06297 0.06298 1.74204 D34 -2.54400 -0.00362 0.00000 0.05982 0.05996 -2.48404 D35 -0.38925 -0.00594 0.00000 0.05788 0.05787 -0.33138 D36 -2.72050 0.00695 0.00000 0.06128 0.06117 -2.65932 D37 -0.66038 0.00122 0.00000 0.05813 0.05816 -0.60222 D38 1.49437 -0.00110 0.00000 0.05619 0.05606 1.55044 D39 0.00719 -0.00090 0.00000 -0.02879 -0.02900 -0.02181 D40 -1.58531 -0.00357 0.00000 -0.04965 -0.04974 -1.63505 D41 1.55629 0.00715 0.00000 -0.00738 -0.00773 1.54856 D42 -1.54910 -0.01184 0.00000 -0.05326 -0.05329 -1.60239 D43 1.59249 0.00592 0.00000 -0.00569 -0.00586 1.58663 Item Value Threshold Converged? Maximum Force 0.073218 0.000450 NO RMS Force 0.021387 0.000300 NO Maximum Displacement 0.118948 0.001800 NO RMS Displacement 0.027930 0.001200 NO Predicted change in Energy=-1.157978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448824 1.948445 1.208036 2 6 0 -1.980572 2.023105 1.159161 3 6 0 -2.708620 0.959518 0.760661 4 6 0 -2.028105 -0.347906 0.348147 5 6 0 -0.549178 -0.872048 1.671342 6 6 0 0.174219 0.203628 2.085927 7 1 0 -3.777467 1.031774 0.718567 8 1 0 -2.473322 2.934175 1.435883 9 1 0 1.080742 0.468890 1.577730 10 1 0 -0.146224 0.760066 2.945949 11 1 0 -1.417891 -1.171782 2.226600 12 1 0 -0.225798 -1.441278 0.819995 13 1 0 0.118824 2.256044 0.352014 14 1 0 0.046479 1.651435 2.106878 15 1 0 -1.802205 -0.514736 -0.686366 16 1 0 -1.813673 -1.101000 1.079440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534346 0.000000 3 C 2.506951 1.349101 0.000000 4 C 2.916636 2.506331 1.530564 0.000000 5 C 2.860052 3.270035 2.974418 2.052509 0.000000 6 C 2.050185 2.968588 3.261666 2.859073 1.360979 7 H 3.487081 2.098974 1.072113 2.258539 3.867062 8 H 2.263221 1.072113 2.100133 3.486178 4.271428 9 H 2.159937 3.458675 3.907376 3.441506 2.112704 10 H 2.127005 2.855296 3.373595 3.393767 2.109690 11 H 3.422336 3.415164 2.890917 2.140028 1.073692 12 H 3.419142 3.898232 3.454236 2.160188 1.073959 13 H 1.072201 2.261241 3.137262 3.374889 3.460030 14 H 1.068390 2.268313 3.143505 3.375559 2.629156 15 H 3.389345 3.142995 2.255859 1.071951 2.693795 16 H 3.343421 3.129576 2.268983 1.071411 1.414820 6 7 8 9 10 6 C 0.000000 7 H 4.262784 0.000000 8 H 3.858486 2.415464 0.000000 9 H 1.072572 4.965602 4.327715 0.000000 10 H 1.073288 4.268605 3.524547 1.860713 0.000000 11 H 2.108639 3.563345 4.312546 3.058759 2.422115 12 H 2.113839 4.329045 4.957344 2.435150 3.061361 13 H 2.687365 4.100523 2.890304 2.370988 3.006110 14 H 1.453582 4.115088 2.906037 1.657743 1.239239 15 H 3.479641 2.875272 4.104792 3.795397 4.190597 16 H 2.582012 2.921548 4.104245 3.330239 3.118944 11 12 13 14 15 11 H 0.000000 12 H 1.863398 0.000000 13 H 4.198280 3.742721 0.000000 14 H 3.182651 3.360815 1.857508 0.000000 15 H 3.010777 2.369105 3.527861 3.989002 0.000000 16 H 1.215579 1.644520 3.941248 3.477311 1.860620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.271683 1.456453 0.397745 2 6 0 1.442483 0.671768 -0.208649 3 6 0 1.438170 -0.677323 -0.211443 4 6 0 0.267563 -1.460164 0.388113 5 6 0 -1.536228 -0.677431 -0.200496 6 6 0 -1.526078 0.683446 -0.213624 7 1 0 2.270037 -1.211404 -0.626389 8 1 0 2.274964 1.204054 -0.624669 9 1 0 -1.862143 1.230967 0.645266 10 1 0 -1.217389 1.204083 -1.099962 11 1 0 -1.263354 -1.217563 -1.087407 12 1 0 -1.857610 -1.203950 0.678641 13 1 0 0.314850 1.750165 1.428029 14 1 0 -0.548277 1.758991 -0.216741 15 1 0 0.321342 -1.777647 1.410557 16 1 0 -0.577975 -1.718194 -0.217202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6649219 3.5315007 2.2620891 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4250449259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.738D+00 DiagD=T ESCF= 84.561786 Diff= 0.802D+02 RMSDP= 0.243D+00. It= 2 PL= 0.447D-01 DiagD=T ESCF= 21.211368 Diff=-0.634D+02 RMSDP= 0.358D-01. It= 3 PL= 0.277D-01 DiagD=F ESCF= 12.153091 Diff=-0.906D+01 RMSDP= 0.290D-01. It= 4 PL= 0.591D-02 DiagD=F ESCF= 8.589383 Diff=-0.356D+01 RMSDP= 0.423D-02. It= 5 PL= 0.333D-02 DiagD=F ESCF= 10.439949 Diff= 0.185D+01 RMSDP= 0.212D-02. It= 6 PL= 0.130D-02 DiagD=F ESCF= 10.415216 Diff=-0.247D-01 RMSDP= 0.155D-02. It= 7 PL= 0.668D-03 DiagD=F ESCF= 10.406292 Diff=-0.892D-02 RMSDP= 0.445D-03. It= 8 PL= 0.522D-03 DiagD=F ESCF= 10.408487 Diff= 0.219D-02 RMSDP= 0.267D-03. It= 9 PL= 0.315D-03 DiagD=F ESCF= 10.408184 Diff=-0.303D-03 RMSDP= 0.465D-03. It= 10 PL= 0.540D-04 DiagD=F ESCF= 10.407581 Diff=-0.602D-03 RMSDP= 0.561D-04. It= 11 PL= 0.720D-04 DiagD=F ESCF= 10.407929 Diff= 0.347D-03 RMSDP= 0.186D-04. It= 12 PL= 0.322D-04 DiagD=F ESCF= 10.407927 Diff=-0.162D-05 RMSDP= 0.235D-04. It= 13 PL= 0.141D-04 DiagD=F ESCF= 10.407925 Diff=-0.182D-05 RMSDP= 0.522D-05. It= 14 PL= 0.103D-04 DiagD=F ESCF= 10.407926 Diff= 0.657D-06 RMSDP= 0.318D-05. It= 15 PL= 0.706D-05 DiagD=F ESCF= 10.407926 Diff=-0.444D-07 RMSDP= 0.655D-05. It= 16 PL= 0.145D-05 DiagD=F ESCF= 10.407926 Diff=-0.117D-06 RMSDP= 0.537D-06. It= 17 PL= 0.781D-06 DiagD=F ESCF= 10.407926 Diff= 0.761D-07 RMSDP= 0.198D-06. It= 18 PL= 0.601D-06 DiagD=F ESCF= 10.407926 Diff=-0.175D-09 RMSDP= 0.302D-06. It= 19 PL= 0.216D-06 DiagD=F ESCF= 10.407926 Diff=-0.269D-09 RMSDP= 0.391D-07. Energy= 0.382491716271 NIter= 20. Dipole moment= -0.241718 0.018034 -0.086901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.092928907 0.006328481 -0.016883863 2 6 0.071379522 -0.036156443 -0.011759374 3 6 0.063842931 -0.045305266 -0.015113321 4 6 -0.042540610 0.085310998 0.009534857 5 6 0.011754321 0.005681050 -0.025801768 6 6 0.005860215 0.007043235 -0.027905268 7 1 -0.017639379 -0.006467563 -0.002021162 8 1 -0.001004559 0.017347173 0.006751685 9 1 0.040906032 -0.017646588 -0.000440247 10 1 0.002472413 -0.023098320 0.057928845 11 1 0.002682229 -0.025960624 0.057935354 12 1 0.033454576 -0.029744003 -0.005396700 13 1 0.003028639 -0.002066655 -0.012085541 14 1 0.003255400 0.096847213 0.023072522 15 1 0.007336603 0.003230414 -0.010123529 16 1 -0.091859426 -0.035343102 -0.027692489 ------------------------------------------------------------------- Cartesian Forces: Max 0.096847213 RMS 0.037107421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070841681 RMS 0.020686061 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.00110 0.00611 0.00938 0.01277 0.01410 Eigenvalues --- 0.01640 0.01855 0.02266 0.02875 0.03134 Eigenvalues --- 0.03524 0.03690 0.04024 0.04462 0.05274 Eigenvalues --- 0.05915 0.06246 0.06689 0.07517 0.07998 Eigenvalues --- 0.08354 0.08374 0.09010 0.11472 0.12218 Eigenvalues --- 0.15996 0.15998 0.19358 0.23765 0.24656 Eigenvalues --- 0.30715 0.31349 0.35543 0.35683 0.35951 Eigenvalues --- 0.36231 0.36459 0.36974 0.37230 0.37236 Eigenvalues --- 0.39860 0.511351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04294 0.23869 0.12998 0.13344 -0.01371 R6 R7 R8 R9 R10 1 0.00000 0.03503 0.00000 0.06565 -0.01495 R11 R12 R13 R14 R15 1 0.00000 -0.09269 0.21736 0.14835 0.15028 R16 R17 R18 R19 R20 1 -0.00304 -0.00006 -0.00637 0.00038 -0.00390 R21 R22 R23 R24 R25 1 0.07465 0.12675 0.20038 0.00323 -0.00069 R26 R27 A1 A2 A3 1 0.12399 -0.10544 0.04102 -0.00539 -0.03029 A4 A5 A6 A7 A8 1 -0.00669 0.00339 0.00337 -0.02133 0.01088 A9 A10 A11 A12 A13 1 0.01063 0.04451 -0.01477 -0.02675 0.01183 A14 A15 A16 A17 A18 1 0.00380 -0.01137 0.00691 0.00447 -0.00741 A19 A20 A21 A22 A23 1 -0.01880 -0.06338 -0.00270 -0.03477 -0.05305 A24 A25 A26 A27 A28 1 0.00567 -0.05027 -0.02131 -0.01983 -0.01264 A29 A30 D1 D2 D3 1 -0.04165 -0.03837 -0.14181 -0.14895 -0.05122 D4 D5 D6 D7 D8 1 -0.05836 -0.01875 -0.03271 -0.01158 -0.02554 D9 D10 D11 D12 D13 1 0.21998 0.13301 0.23389 0.14692 0.20621 D14 D15 D16 D17 D18 1 0.09800 0.10373 -0.00448 -0.06245 -0.06959 D19 D20 D21 D22 D23 1 -0.00610 -0.01514 0.00302 0.02294 0.01390 D24 D25 D26 D27 D28 1 0.03206 0.00524 -0.00380 0.01436 0.14101 D29 D30 D31 D32 D33 1 0.15491 -0.17455 -0.17009 -0.16914 -0.20710 D34 D35 D36 D37 D38 1 -0.20264 -0.20169 -0.19019 -0.18572 -0.18477 D39 D40 D41 D42 D43 1 0.10042 0.15637 0.04816 0.15026 0.04778 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04294 -0.04294 0.03398 -0.00110 2 R2 -0.23869 0.23869 -0.00177 0.00611 3 R3 -0.12998 0.12998 -0.00281 0.00938 4 R4 -0.13344 0.13344 -0.00085 0.01277 5 R5 0.01371 -0.01371 0.00280 0.01410 6 R6 0.00000 0.00000 -0.01190 0.01640 7 R7 -0.03503 0.03503 0.00244 0.01855 8 R8 0.00000 0.00000 -0.02114 0.02266 9 R9 -0.06565 0.06565 0.00058 0.02875 10 R10 0.01495 -0.01495 0.03119 0.03134 11 R11 0.00000 0.00000 0.00207 0.03524 12 R12 0.09269 -0.09269 0.00407 0.03690 13 R13 -0.21736 0.21736 0.00012 0.04024 14 R14 -0.14835 0.14835 0.01332 0.04462 15 R15 -0.15028 0.15028 0.01793 0.05274 16 R16 0.00304 -0.00304 0.04217 0.05915 17 R17 0.00006 -0.00006 -0.00178 0.06246 18 R18 0.00637 -0.00637 0.00659 0.06689 19 R19 -0.00038 0.00038 -0.00777 0.07517 20 R20 0.00390 -0.00390 0.00064 0.07998 21 R21 -0.07465 0.07465 0.00719 0.08354 22 R22 -0.12675 0.12675 0.01889 0.08374 23 R23 -0.20038 0.20038 0.02069 0.09010 24 R24 -0.00323 0.00323 0.04433 0.11472 25 R25 0.00069 -0.00069 0.00141 0.12218 26 R26 -0.12399 0.12399 0.00670 0.15996 27 R27 0.10544 -0.10544 0.00229 0.15998 28 A1 -0.04102 0.04102 0.00104 0.19358 29 A2 0.00539 -0.00539 -0.00043 0.23765 30 A3 0.03029 -0.03029 -0.04420 0.24656 31 A4 0.00669 -0.00669 0.01577 0.30715 32 A5 -0.00339 0.00339 0.00909 0.31349 33 A6 -0.00337 0.00337 0.00486 0.35543 34 A7 0.02133 -0.02133 0.01693 0.35683 35 A8 -0.01088 0.01088 0.00290 0.35951 36 A9 -0.01063 0.01063 0.01470 0.36231 37 A10 -0.04451 0.04451 -0.00824 0.36459 38 A11 0.01477 -0.01477 -0.00231 0.36974 39 A12 0.02675 -0.02675 0.00000 0.37230 40 A13 -0.01183 0.01183 0.01299 0.37236 41 A14 -0.00380 0.00380 0.02227 0.39860 42 A15 0.01137 -0.01137 -0.00194 0.51135 43 A16 -0.00691 0.00691 0.000001000.00000 44 A17 -0.00447 0.00447 0.000001000.00000 45 A18 0.00741 -0.00741 0.000001000.00000 46 A19 0.01880 -0.01880 0.000001000.00000 47 A20 0.06338 -0.06338 0.000001000.00000 48 A21 0.00270 -0.00270 0.000001000.00000 49 A22 0.03477 -0.03477 0.000001000.00000 50 A23 0.05305 -0.05305 0.000001000.00000 51 A24 -0.00567 0.00567 0.000001000.00000 52 A25 0.05027 -0.05027 0.000001000.00000 53 A26 0.02131 -0.02131 0.000001000.00000 54 A27 0.01983 -0.01983 0.000001000.00000 55 A28 0.01264 -0.01264 0.000001000.00000 56 A29 0.04165 -0.04165 0.000001000.00000 57 A30 0.03837 -0.03837 0.000001000.00000 58 D1 0.14181 -0.14181 0.000001000.00000 59 D2 0.14895 -0.14895 0.000001000.00000 60 D3 0.05122 -0.05122 0.000001000.00000 61 D4 0.05836 -0.05836 0.000001000.00000 62 D5 0.01875 -0.01875 0.000001000.00000 63 D6 0.03271 -0.03271 0.000001000.00000 64 D7 0.01158 -0.01158 0.000001000.00000 65 D8 0.02554 -0.02554 0.000001000.00000 66 D9 -0.21998 0.21998 0.000001000.00000 67 D10 -0.13301 0.13301 0.000001000.00000 68 D11 -0.23389 0.23389 0.000001000.00000 69 D12 -0.14692 0.14692 0.000001000.00000 70 D13 -0.20621 0.20621 0.000001000.00000 71 D14 -0.09800 0.09800 0.000001000.00000 72 D15 -0.10373 0.10373 0.000001000.00000 73 D16 0.00448 -0.00448 0.000001000.00000 74 D17 0.06245 -0.06245 0.000001000.00000 75 D18 0.06959 -0.06959 0.000001000.00000 76 D19 0.00610 -0.00610 0.000001000.00000 77 D20 0.01514 -0.01514 0.000001000.00000 78 D21 -0.00302 0.00302 0.000001000.00000 79 D22 -0.02294 0.02294 0.000001000.00000 80 D23 -0.01390 0.01390 0.000001000.00000 81 D24 -0.03206 0.03206 0.000001000.00000 82 D25 -0.00524 0.00524 0.000001000.00000 83 D26 0.00380 -0.00380 0.000001000.00000 84 D27 -0.01436 0.01436 0.000001000.00000 85 D28 -0.14101 0.14101 0.000001000.00000 86 D29 -0.15491 0.15491 0.000001000.00000 87 D30 0.17455 -0.17455 0.000001000.00000 88 D31 0.17009 -0.17009 0.000001000.00000 89 D32 0.16914 -0.16914 0.000001000.00000 90 D33 0.20710 -0.20710 0.000001000.00000 91 D34 0.20264 -0.20264 0.000001000.00000 92 D35 0.20169 -0.20169 0.000001000.00000 93 D36 0.19019 -0.19019 0.000001000.00000 94 D37 0.18572 -0.18572 0.000001000.00000 95 D38 0.18477 -0.18477 0.000001000.00000 96 D39 -0.10042 0.10042 0.000001000.00000 97 D40 -0.15637 0.15637 0.000001000.00000 98 D41 -0.04816 0.04816 0.000001000.00000 99 D42 -0.15026 0.15026 0.000001000.00000 100 D43 -0.04778 0.04778 0.000001000.00000 RFO step: Lambda0=3.343095876D-02 Lambda=-6.40963374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02956517 RMS(Int)= 0.00099168 Iteration 2 RMS(Cart)= 0.00078703 RMS(Int)= 0.00031560 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00031560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89949 -0.06672 0.00000 -0.01449 -0.01461 2.88488 R2 3.87429 0.01657 0.00000 -0.05397 -0.05417 3.82012 R3 4.08169 0.02461 0.00000 -0.01316 -0.01317 4.06852 R4 4.01946 0.04225 0.00000 -0.00294 -0.00282 4.01663 R5 2.02617 -0.00142 0.00000 0.00514 0.00504 2.03120 R6 2.01896 -0.00600 0.00000 0.00198 0.00198 2.02095 R7 2.54943 -0.00296 0.00000 -0.00950 -0.00947 2.53996 R8 2.02600 0.01695 0.00000 0.00529 0.00529 2.03129 R9 5.39573 -0.00685 0.00000 -0.01040 -0.01014 5.38559 R10 2.89235 -0.06730 0.00000 -0.02182 -0.02168 2.87067 R11 2.02600 0.01723 0.00000 0.00553 0.00553 2.03153 R12 5.46304 -0.00684 0.00000 0.03200 0.03176 5.49480 R13 3.87868 -0.00602 0.00000 -0.06890 -0.06931 3.80937 R14 4.04407 0.03378 0.00000 -0.01247 -0.01230 4.03176 R15 4.08216 0.01750 0.00000 -0.02711 -0.02695 4.05522 R16 2.02569 0.00777 0.00000 0.00479 0.00503 2.03073 R17 2.02467 0.00695 0.00000 0.00388 0.00401 2.02868 R18 2.57188 0.04074 0.00000 0.01603 0.01644 2.58832 R19 2.02898 0.02460 0.00000 0.00825 0.00823 2.03721 R20 2.02949 0.02406 0.00000 0.00824 0.00818 2.03767 R21 6.53851 0.02183 0.00000 -0.00729 -0.00738 6.53113 R22 5.09054 -0.00710 0.00000 -0.04219 -0.04201 5.04853 R23 2.67362 0.05529 0.00000 -0.00750 -0.00709 2.66654 R24 2.02687 0.02185 0.00000 0.00535 0.00535 2.03222 R25 2.02822 0.02062 0.00000 0.00630 0.00624 2.03446 R26 5.07838 -0.00340 0.00000 -0.03217 -0.03196 5.04643 R27 6.57557 0.01203 0.00000 0.02989 0.02937 6.60494 A1 2.08189 -0.00144 0.00000 -0.01351 -0.01402 2.06788 A2 2.09802 0.00710 0.00000 0.00256 0.00124 2.09926 A3 2.10133 -0.00848 0.00000 0.00582 0.00422 2.10555 A4 2.10574 0.01879 0.00000 0.01276 0.01247 2.11821 A5 2.08513 -0.01713 0.00000 -0.01095 -0.01084 2.07429 A6 2.09227 -0.00177 0.00000 -0.00191 -0.00180 2.09047 A7 2.10959 0.01655 0.00000 0.01606 0.01569 2.12528 A8 2.09033 -0.00063 0.00000 -0.00357 -0.00343 2.08690 A9 2.08317 -0.01608 0.00000 -0.01268 -0.01255 2.07062 A10 2.07916 -0.00708 0.00000 -0.01613 -0.01616 2.06299 A11 2.10070 0.00930 0.00000 0.00703 0.00644 2.10714 A12 2.10266 -0.00300 0.00000 0.00750 0.00716 2.10983 A13 2.08651 -0.01075 0.00000 -0.01188 -0.01231 2.07421 A14 2.09480 0.00471 0.00000 0.00055 0.00003 2.09483 A15 2.10089 0.00527 0.00000 0.00888 0.00829 2.10918 A16 2.09483 0.00626 0.00000 0.00048 0.00017 2.09500 A17 2.08882 -0.00931 0.00000 -0.00861 -0.00899 2.07983 A18 2.09877 0.00258 0.00000 0.00621 0.00569 2.10447 A19 1.93739 -0.00620 0.00000 -0.00269 -0.00279 1.93460 A20 2.00990 -0.01274 0.00000 0.01032 0.01069 2.02059 A21 0.74110 0.07084 0.00000 0.07886 0.07878 0.81989 A22 1.94416 0.00109 0.00000 0.00644 0.00608 1.95024 A23 2.01592 -0.00511 0.00000 0.01338 0.01371 2.02963 A24 0.70173 0.03322 0.00000 0.02846 0.02837 0.73009 A25 1.95793 -0.00681 0.00000 0.01330 0.01299 1.97093 A26 1.39153 0.01613 0.00000 0.02336 0.02359 1.41512 A27 1.41139 0.00757 0.00000 0.01579 0.01600 1.42739 A28 1.96133 -0.00109 0.00000 0.00699 0.00674 1.96806 A29 1.41364 0.00135 0.00000 0.01685 0.01692 1.43056 A30 1.38082 0.01105 0.00000 0.02183 0.02199 1.40280 D1 1.60638 -0.01277 0.00000 0.03050 0.03060 1.63697 D2 -1.52465 -0.00137 0.00000 0.04254 0.04247 -1.48218 D3 -1.60178 -0.06145 0.00000 -0.05720 -0.05704 -1.65882 D4 1.55038 -0.05005 0.00000 -0.04515 -0.04516 1.50522 D5 0.00062 -0.00510 0.00000 -0.00172 -0.00182 -0.00121 D6 -3.12649 0.00772 0.00000 0.01417 0.01393 -3.11256 D7 3.13160 -0.01664 0.00000 -0.01386 -0.01386 3.11774 D8 0.00450 -0.00382 0.00000 0.00203 0.00189 0.00639 D9 -1.62990 0.01234 0.00000 -0.04946 -0.04975 -1.67965 D10 1.55078 0.03517 0.00000 -0.00297 -0.00340 1.54738 D11 1.49726 -0.00031 0.00000 -0.06521 -0.06529 1.43198 D12 -1.60525 0.02253 0.00000 -0.01872 -0.01893 -1.62418 D13 3.06756 -0.01588 0.00000 -0.08379 -0.08364 2.98392 D14 -0.03202 -0.00308 0.00000 -0.03149 -0.03161 -0.06363 D15 -0.02661 0.00280 0.00000 -0.02498 -0.02504 -0.05164 D16 -3.12619 0.01560 0.00000 0.02732 0.02699 -3.09919 D17 -0.79367 0.01764 0.00000 0.03283 0.03293 -0.76074 D18 2.35849 0.02905 0.00000 0.04488 0.04481 2.40329 D19 0.73858 -0.02165 0.00000 -0.01247 -0.01271 0.72587 D20 2.81304 -0.01441 0.00000 -0.00518 -0.00548 2.80756 D21 -1.31712 -0.01561 0.00000 -0.01110 -0.01130 -1.32842 D22 -1.69430 0.00238 0.00000 0.00037 0.00065 -1.69365 D23 0.38016 0.00962 0.00000 0.00766 0.00787 0.38803 D24 2.53319 0.00843 0.00000 0.00174 0.00205 2.53523 D25 2.69784 -0.00707 0.00000 -0.00847 -0.00852 2.68931 D26 -1.51089 0.00017 0.00000 -0.00118 -0.00130 -1.51219 D27 0.64214 -0.00103 0.00000 -0.00710 -0.00712 0.63502 D28 0.78542 -0.00342 0.00000 -0.03849 -0.03881 0.74661 D29 -2.37061 -0.01606 0.00000 -0.05424 -0.05435 -2.42495 D30 -0.70147 0.01792 0.00000 0.05716 0.05704 -0.64443 D31 1.35563 0.01213 0.00000 0.05300 0.05304 1.40867 D32 -2.77490 0.01026 0.00000 0.05007 0.05004 -2.72486 D33 1.74204 0.00177 0.00000 0.05462 0.05449 1.79653 D34 -2.48404 -0.00402 0.00000 0.05046 0.05049 -2.43355 D35 -0.33138 -0.00589 0.00000 0.04753 0.04748 -0.28390 D36 -2.65932 0.00670 0.00000 0.05514 0.05501 -2.60432 D37 -0.60222 0.00091 0.00000 0.05098 0.05101 -0.55121 D38 1.55044 -0.00096 0.00000 0.04805 0.04800 1.59844 D39 -0.02181 -0.00076 0.00000 -0.02740 -0.02756 -0.04938 D40 -1.63505 -0.00451 0.00000 -0.05258 -0.05266 -1.68770 D41 1.54856 0.00829 0.00000 -0.00028 -0.00063 1.54793 D42 -1.60239 -0.01213 0.00000 -0.05861 -0.05854 -1.66093 D43 1.58663 0.00655 0.00000 0.00019 0.00006 1.58668 Item Value Threshold Converged? Maximum Force 0.070842 0.000450 NO RMS Force 0.020686 0.000300 NO Maximum Displacement 0.124549 0.001800 NO RMS Displacement 0.029445 0.001200 NO Predicted change in Energy=-2.364262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440227 1.948184 1.225882 2 6 0 -1.963695 2.013066 1.152531 3 6 0 -2.691028 0.952684 0.761187 4 6 0 -2.040345 -0.363164 0.370298 5 6 0 -0.554751 -0.866672 1.636424 6 6 0 0.166089 0.214278 2.069972 7 1 0 -3.760542 1.038520 0.694244 8 1 0 -2.456065 2.935719 1.400957 9 1 0 1.089111 0.475717 1.583992 10 1 0 -0.156711 0.740609 2.951911 11 1 0 -1.395024 -1.200731 2.223387 12 1 0 -0.222183 -1.427719 0.777747 13 1 0 0.128381 2.277832 0.375377 14 1 0 0.045773 1.717343 2.150121 15 1 0 -1.861121 -0.551028 -0.672477 16 1 0 -1.839276 -1.116307 1.108413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526613 0.000000 3 C 2.504609 1.344088 0.000000 4 C 2.938491 2.502844 1.519091 0.000000 5 C 2.846941 3.242247 2.939350 2.015834 0.000000 6 C 2.021519 2.934845 3.228201 2.844412 1.369681 7 H 3.483479 2.094857 1.075039 2.242484 3.846370 8 H 2.251550 1.074910 2.096888 3.481049 4.257771 9 H 2.152969 3.445174 3.897943 3.459808 2.122979 10 H 2.125511 2.849931 3.356637 3.380994 2.114780 11 H 3.438361 3.434911 2.907723 2.133518 1.078045 12 H 3.412491 3.874575 3.429547 2.145928 1.078286 13 H 1.074867 2.247410 3.139098 3.417346 3.456126 14 H 1.069440 2.262875 3.162898 3.442117 2.702156 15 H 3.445108 3.148929 2.237250 1.074614 2.671565 16 H 3.370793 3.132156 2.264238 1.073531 1.411070 6 7 8 9 10 6 C 0.000000 7 H 4.241513 0.000000 8 H 3.837904 2.408416 0.000000 9 H 1.075406 4.962614 4.318956 0.000000 10 H 1.076588 4.263028 3.537088 1.869076 0.000000 11 H 2.112548 3.598361 4.348841 3.064348 2.415154 12 H 2.125266 4.313849 4.941479 2.447977 3.071307 13 H 2.670454 4.094056 2.857270 2.373050 3.013778 14 H 1.510002 4.131394 2.881819 1.717758 1.279796 15 H 3.495183 2.828849 4.100060 3.853535 4.208270 16 H 2.591629 2.916518 4.109127 3.366923 3.110892 11 12 13 14 15 11 H 0.000000 12 H 1.875354 0.000000 13 H 4.223305 3.743782 0.000000 14 H 3.255215 3.441893 1.862977 0.000000 15 H 3.004229 2.357511 3.613664 4.092532 0.000000 16 H 1.203185 1.679675 3.991140 3.559234 1.868579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.270791 1.465669 0.382284 2 6 0 1.432965 0.662075 -0.195760 3 6 0 1.418765 -0.681916 -0.203465 4 6 0 0.251250 -1.472684 0.361541 5 6 0 -1.520451 -0.675505 -0.176199 6 6 0 -1.501683 0.693669 -0.208386 7 1 0 2.264386 -1.219178 -0.593317 8 1 0 2.285515 1.189128 -0.584095 9 1 0 -1.856947 1.256859 0.636068 10 1 0 -1.211231 1.193186 -1.116770 11 1 0 -1.300866 -1.220029 -1.080332 12 1 0 -1.846624 -1.189868 0.713600 13 1 0 0.325036 1.779361 1.408926 14 1 0 -0.505700 1.827545 -0.257879 15 1 0 0.323792 -1.834103 1.370952 16 1 0 -0.587180 -1.730756 -0.257249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374976 3.6155360 2.2736435 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.5804008896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.705D+00 DiagD=T ESCF= 15.717809 Diff= 0.114D+02 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 10.184090 Diff=-0.553D+01 RMSDP= 0.612D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 9.809200 Diff=-0.375D+00 RMSDP= 0.295D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= 9.751546 Diff=-0.577D-01 RMSDP= 0.501D-03. It= 5 PL= 0.193D-02 DiagD=F ESCF= 9.765926 Diff= 0.144D-01 RMSDP= 0.284D-03. It= 6 PL= 0.109D-02 DiagD=F ESCF= 9.765454 Diff=-0.472D-03 RMSDP= 0.353D-03. It= 7 PL= 0.132D-03 DiagD=F ESCF= 9.764974 Diff=-0.480D-03 RMSDP= 0.387D-04. It= 8 PL= 0.890D-04 DiagD=F ESCF= 9.765197 Diff= 0.224D-03 RMSDP= 0.249D-04. 3-point extrapolation. It= 9 PL= 0.586D-04 DiagD=F ESCF= 9.765194 Diff=-0.324D-05 RMSDP= 0.468D-04. It= 10 PL= 0.232D-03 DiagD=F ESCF= 9.765191 Diff=-0.308D-05 RMSDP= 0.345D-04. It= 11 PL= 0.818D-04 DiagD=F ESCF= 9.765196 Diff= 0.533D-05 RMSDP= 0.227D-04. It= 12 PL= 0.527D-04 DiagD=F ESCF= 9.765194 Diff=-0.265D-05 RMSDP= 0.445D-04. It= 13 PL= 0.802D-05 DiagD=F ESCF= 9.765188 Diff=-0.605D-05 RMSDP= 0.142D-05. It= 14 PL= 0.426D-05 DiagD=F ESCF= 9.765192 Diff= 0.402D-05 RMSDP= 0.824D-06. It= 15 PL= 0.316D-05 DiagD=F ESCF= 9.765192 Diff=-0.352D-08 RMSDP= 0.153D-05. It= 16 PL= 0.619D-06 DiagD=F ESCF= 9.765192 Diff=-0.709D-08 RMSDP= 0.107D-06. It= 17 PL= 0.416D-06 DiagD=F ESCF= 9.765192 Diff= 0.466D-08 RMSDP= 0.636D-07. Energy= 0.358871212729 NIter= 18. Dipole moment= -0.252350 0.036898 -0.085187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.082024350 -0.008563125 -0.012174517 2 6 0.067281484 -0.028199084 -0.007547464 3 6 0.053397440 -0.044495474 -0.013751437 4 6 -0.031207418 0.080009357 0.010129046 5 6 0.009658666 0.008739241 -0.032656912 6 6 0.001706710 0.021237305 -0.033782276 7 1 -0.016633495 -0.005724789 -0.001961519 8 1 -0.001018667 0.016210325 0.005977065 9 1 0.036804421 -0.017163613 0.001717616 10 1 0.003473183 -0.024958752 0.052017202 11 1 0.007905395 -0.026454636 0.056071016 12 1 0.032266238 -0.027219896 -0.002884383 13 1 0.003496987 -0.002434774 -0.010307843 14 1 0.003381650 0.093130479 0.023476684 15 1 0.007433509 0.001793189 -0.008738100 16 1 -0.095921751 -0.035905753 -0.025584179 ------------------------------------------------------------------- Cartesian Forces: Max 0.095921751 RMS 0.035237377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067765412 RMS 0.019533043 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.00547 0.00617 0.00946 0.01295 0.01417 Eigenvalues --- 0.01622 0.01964 0.02105 0.02920 0.03253 Eigenvalues --- 0.03562 0.03779 0.04057 0.04608 0.05452 Eigenvalues --- 0.06185 0.06439 0.06804 0.07508 0.07972 Eigenvalues --- 0.08375 0.08433 0.08984 0.11701 0.12276 Eigenvalues --- 0.15991 0.16001 0.19498 0.23763 0.24583 Eigenvalues --- 0.30522 0.31282 0.35316 0.35696 0.35798 Eigenvalues --- 0.36128 0.36563 0.36993 0.37230 0.37249 Eigenvalues --- 0.39599 0.511421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04057 0.23697 0.12468 0.12583 -0.01229 R6 R7 R8 R9 R10 1 -0.00001 0.03358 0.00007 0.06329 -0.01369 R11 R12 R13 R14 R15 1 0.00007 -0.09866 0.21609 0.14279 0.14287 R16 R17 R18 R19 R20 1 -0.00270 -0.00045 -0.00815 0.00168 -0.00373 R21 R22 R23 R24 R25 1 0.08203 0.12964 0.17822 0.00322 -0.00088 R26 R27 A1 A2 A3 1 0.12677 -0.09933 0.04135 -0.00365 -0.02429 A4 A5 A6 A7 A8 1 -0.00511 0.00255 0.00269 -0.02031 0.01064 A9 A10 A11 A12 A13 1 0.00999 0.04404 -0.01299 -0.02409 0.01390 A14 A15 A16 A17 A18 1 0.00630 -0.01015 0.00852 0.00647 -0.00570 A19 A20 A21 A22 A23 1 -0.01753 -0.06145 -0.01263 -0.03219 -0.05089 A24 A25 A26 A27 A28 1 -0.00420 -0.04934 -0.02369 -0.02282 -0.01144 A29 A30 D1 D2 D3 1 -0.04365 -0.04150 -0.13584 -0.14241 -0.04020 D4 D5 D6 D7 D8 1 -0.04677 -0.01980 -0.03248 -0.01317 -0.02585 D9 D10 D11 D12 D13 1 0.21790 0.12696 0.23048 0.13955 0.21477 D14 D15 D16 D17 D18 1 0.10293 0.10848 -0.00335 -0.06268 -0.06925 D19 D20 D21 D22 D23 1 -0.00737 -0.01650 0.00191 0.01676 0.00763 D24 D25 D26 D27 D28 1 0.02604 0.00225 -0.00687 0.01153 0.14578 D29 D30 D31 D32 D33 1 0.15837 -0.18017 -0.17661 -0.17431 -0.20905 D34 D35 D36 D37 D38 1 -0.20549 -0.20319 -0.19441 -0.19085 -0.18855 D39 D40 D41 D42 D43 1 0.10659 0.16389 0.05206 0.15747 0.05118 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04057 -0.04057 0.02377 -0.00547 2 R2 -0.23697 0.23697 -0.00173 0.00617 3 R3 -0.12468 0.12468 -0.00329 0.00946 4 R4 -0.12583 0.12583 -0.00239 0.01295 5 R5 0.01229 -0.01229 0.00381 0.01417 6 R6 0.00001 -0.00001 -0.01819 0.01622 7 R7 -0.03358 0.03358 0.00478 0.01964 8 R8 -0.00007 0.00007 -0.02436 0.02105 9 R9 -0.06329 0.06329 -0.00119 0.02920 10 R10 0.01369 -0.01369 0.02332 0.03253 11 R11 -0.00007 0.00007 0.00301 0.03562 12 R12 0.09866 -0.09866 -0.00150 0.03779 13 R13 -0.21609 0.21609 0.00328 0.04057 14 R14 -0.14279 0.14279 0.01013 0.04608 15 R15 -0.14287 0.14287 0.00881 0.05452 16 R16 0.00270 -0.00270 0.03944 0.06185 17 R17 0.00045 -0.00045 -0.00892 0.06439 18 R18 0.00815 -0.00815 0.01207 0.06804 19 R19 -0.00168 0.00168 -0.00836 0.07508 20 R20 0.00373 -0.00373 0.00048 0.07972 21 R21 -0.08203 0.08203 0.02157 0.08375 22 R22 -0.12964 0.12964 -0.00108 0.08433 23 R23 -0.17822 0.17822 0.01917 0.08984 24 R24 -0.00322 0.00322 0.04493 0.11701 25 R25 0.00088 -0.00088 -0.00206 0.12276 26 R26 -0.12677 0.12677 -0.00144 0.15991 27 R27 0.09933 -0.09933 -0.00670 0.16001 28 A1 -0.04135 0.04135 -0.00070 0.19498 29 A2 0.00365 -0.00365 -0.00247 0.23763 30 A3 0.02429 -0.02429 -0.03923 0.24583 31 A4 0.00511 -0.00511 0.01583 0.30522 32 A5 -0.00255 0.00255 0.00774 0.31282 33 A6 -0.00269 0.00269 0.00282 0.35316 34 A7 0.02031 -0.02031 0.01889 0.35696 35 A8 -0.01064 0.01064 0.00382 0.35798 36 A9 -0.00999 0.00999 0.01057 0.36128 37 A10 -0.04404 0.04404 -0.00455 0.36563 38 A11 0.01299 -0.01299 0.00084 0.36993 39 A12 0.02409 -0.02409 0.00048 0.37230 40 A13 -0.01390 0.01390 0.01140 0.37249 41 A14 -0.00630 0.00630 0.02037 0.39599 42 A15 0.01015 -0.01015 0.00048 0.51142 43 A16 -0.00852 0.00852 0.000001000.00000 44 A17 -0.00647 0.00647 0.000001000.00000 45 A18 0.00570 -0.00570 0.000001000.00000 46 A19 0.01753 -0.01753 0.000001000.00000 47 A20 0.06145 -0.06145 0.000001000.00000 48 A21 0.01263 -0.01263 0.000001000.00000 49 A22 0.03219 -0.03219 0.000001000.00000 50 A23 0.05089 -0.05089 0.000001000.00000 51 A24 0.00420 -0.00420 0.000001000.00000 52 A25 0.04934 -0.04934 0.000001000.00000 53 A26 0.02369 -0.02369 0.000001000.00000 54 A27 0.02282 -0.02282 0.000001000.00000 55 A28 0.01144 -0.01144 0.000001000.00000 56 A29 0.04365 -0.04365 0.000001000.00000 57 A30 0.04150 -0.04150 0.000001000.00000 58 D1 0.13584 -0.13584 0.000001000.00000 59 D2 0.14241 -0.14241 0.000001000.00000 60 D3 0.04020 -0.04020 0.000001000.00000 61 D4 0.04677 -0.04677 0.000001000.00000 62 D5 0.01980 -0.01980 0.000001000.00000 63 D6 0.03248 -0.03248 0.000001000.00000 64 D7 0.01317 -0.01317 0.000001000.00000 65 D8 0.02585 -0.02585 0.000001000.00000 66 D9 -0.21790 0.21790 0.000001000.00000 67 D10 -0.12696 0.12696 0.000001000.00000 68 D11 -0.23048 0.23048 0.000001000.00000 69 D12 -0.13955 0.13955 0.000001000.00000 70 D13 -0.21477 0.21477 0.000001000.00000 71 D14 -0.10293 0.10293 0.000001000.00000 72 D15 -0.10848 0.10848 0.000001000.00000 73 D16 0.00335 -0.00335 0.000001000.00000 74 D17 0.06268 -0.06268 0.000001000.00000 75 D18 0.06925 -0.06925 0.000001000.00000 76 D19 0.00737 -0.00737 0.000001000.00000 77 D20 0.01650 -0.01650 0.000001000.00000 78 D21 -0.00191 0.00191 0.000001000.00000 79 D22 -0.01676 0.01676 0.000001000.00000 80 D23 -0.00763 0.00763 0.000001000.00000 81 D24 -0.02604 0.02604 0.000001000.00000 82 D25 -0.00225 0.00225 0.000001000.00000 83 D26 0.00687 -0.00687 0.000001000.00000 84 D27 -0.01153 0.01153 0.000001000.00000 85 D28 -0.14578 0.14578 0.000001000.00000 86 D29 -0.15837 0.15837 0.000001000.00000 87 D30 0.18017 -0.18017 0.000001000.00000 88 D31 0.17661 -0.17661 0.000001000.00000 89 D32 0.17431 -0.17431 0.000001000.00000 90 D33 0.20905 -0.20905 0.000001000.00000 91 D34 0.20549 -0.20549 0.000001000.00000 92 D35 0.20319 -0.20319 0.000001000.00000 93 D36 0.19441 -0.19441 0.000001000.00000 94 D37 0.19085 -0.19085 0.000001000.00000 95 D38 0.18855 -0.18855 0.000001000.00000 96 D39 -0.10659 0.10659 0.000001000.00000 97 D40 -0.16389 0.16389 0.000001000.00000 98 D41 -0.05206 0.05206 0.000001000.00000 99 D42 -0.15747 0.15747 0.000001000.00000 100 D43 -0.05118 0.05118 0.000001000.00000 RFO step: Lambda0=2.118835394D-02 Lambda=-6.06237358D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.02900897 RMS(Int)= 0.00102468 Iteration 2 RMS(Cart)= 0.00082422 RMS(Int)= 0.00035463 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00035463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88488 -0.06019 0.00000 -0.01425 -0.01441 2.87047 R2 3.82012 0.01029 0.00000 -0.06113 -0.06133 3.75878 R3 4.06852 0.02025 0.00000 -0.01545 -0.01546 4.05307 R4 4.01663 0.03735 0.00000 -0.00330 -0.00323 4.01340 R5 2.03120 0.00024 0.00000 0.00621 0.00611 2.03732 R6 2.02095 0.00172 0.00000 0.00586 0.00586 2.02681 R7 2.53996 0.00130 0.00000 -0.00801 -0.00801 2.53195 R8 2.03129 0.01576 0.00000 0.00535 0.00535 2.03663 R9 5.38559 -0.00697 0.00000 -0.01084 -0.01056 5.37503 R10 2.87067 -0.05987 0.00000 -0.02078 -0.02067 2.84999 R11 2.03153 0.01621 0.00000 0.00564 0.00564 2.03717 R12 5.49480 -0.00522 0.00000 0.03191 0.03170 5.52651 R13 3.80937 -0.00774 0.00000 -0.07066 -0.07108 3.73829 R14 4.03176 0.03244 0.00000 -0.00750 -0.00738 4.02439 R15 4.05522 0.01594 0.00000 -0.02380 -0.02365 4.03156 R16 2.03073 0.00768 0.00000 0.00551 0.00572 2.03645 R17 2.02868 0.00697 0.00000 0.00446 0.00458 2.03326 R18 2.58832 0.03886 0.00000 0.01736 0.01775 2.60607 R19 2.03721 0.02174 0.00000 0.00733 0.00733 2.04454 R20 2.03767 0.02054 0.00000 0.00743 0.00737 2.04504 R21 6.53113 0.01972 0.00000 -0.01234 -0.01242 6.51871 R22 5.04853 -0.00848 0.00000 -0.04459 -0.04444 5.00409 R23 2.66654 0.05709 0.00000 0.00794 0.00842 2.67496 R24 2.03222 0.01918 0.00000 0.00491 0.00491 2.03713 R25 2.03446 0.01715 0.00000 0.00545 0.00538 2.03984 R26 5.04643 -0.00579 0.00000 -0.03751 -0.03730 5.00913 R27 6.60494 0.01134 0.00000 0.02256 0.02211 6.62705 A1 2.06788 -0.00176 0.00000 -0.01437 -0.01495 2.05293 A2 2.09926 0.00421 0.00000 -0.00121 -0.00277 2.09649 A3 2.10555 -0.00899 0.00000 0.00279 0.00093 2.10648 A4 2.11821 0.01709 0.00000 0.01123 0.01094 2.12915 A5 2.07429 -0.01557 0.00000 -0.00992 -0.00980 2.06449 A6 2.09047 -0.00172 0.00000 -0.00152 -0.00141 2.08906 A7 2.12528 0.01506 0.00000 0.01429 0.01392 2.13920 A8 2.08690 -0.00068 0.00000 -0.00309 -0.00294 2.08396 A9 2.07062 -0.01469 0.00000 -0.01157 -0.01144 2.05919 A10 2.06299 -0.00575 0.00000 -0.01549 -0.01555 2.04744 A11 2.10714 0.00762 0.00000 0.00570 0.00504 2.11218 A12 2.10983 -0.00369 0.00000 0.00582 0.00532 2.11515 A13 2.07421 -0.01095 0.00000 -0.01377 -0.01425 2.05996 A14 2.09483 0.00392 0.00000 -0.00082 -0.00142 2.09341 A15 2.10918 0.00514 0.00000 0.00858 0.00781 2.11698 A16 2.09500 0.00534 0.00000 -0.00043 -0.00084 2.09417 A17 2.07983 -0.00937 0.00000 -0.01009 -0.01053 2.06930 A18 2.10447 0.00275 0.00000 0.00569 0.00502 2.10949 A19 1.93460 -0.00595 0.00000 -0.00267 -0.00272 1.93187 A20 2.02059 -0.01124 0.00000 0.01077 0.01114 2.03173 A21 0.81989 0.06777 0.00000 0.08345 0.08342 0.90330 A22 1.95024 0.00016 0.00000 0.00467 0.00438 1.95463 A23 2.02963 -0.00504 0.00000 0.01257 0.01289 2.04253 A24 0.73009 0.03408 0.00000 0.03631 0.03612 0.76621 A25 1.97093 -0.00619 0.00000 0.01203 0.01175 1.98268 A26 1.41512 0.01648 0.00000 0.02687 0.02715 1.44227 A27 1.42739 0.00796 0.00000 0.01835 0.01859 1.44598 A28 1.96806 -0.00026 0.00000 0.00709 0.00687 1.97493 A29 1.43056 0.00224 0.00000 0.01899 0.01908 1.44963 A30 1.40280 0.01178 0.00000 0.02504 0.02521 1.42802 D1 1.63697 -0.01096 0.00000 0.02839 0.02847 1.66544 D2 -1.48218 -0.00023 0.00000 0.03975 0.03966 -1.44251 D3 -1.65882 -0.05945 0.00000 -0.06469 -0.06442 -1.72324 D4 1.50522 -0.04873 0.00000 -0.05333 -0.05323 1.45199 D5 -0.00121 -0.00492 0.00000 -0.00170 -0.00178 -0.00299 D6 -3.11256 0.00731 0.00000 0.01311 0.01288 -3.09968 D7 3.11774 -0.01591 0.00000 -0.01327 -0.01323 3.10450 D8 0.00639 -0.00368 0.00000 0.00154 0.00143 0.00781 D9 -1.67965 0.01093 0.00000 -0.04566 -0.04595 -1.72560 D10 1.54738 0.03525 0.00000 0.00651 0.00604 1.55343 D11 1.43198 -0.00096 0.00000 -0.06020 -0.06028 1.37169 D12 -1.62418 0.02336 0.00000 -0.00804 -0.00828 -1.63246 D13 2.98392 -0.01757 0.00000 -0.08800 -0.08782 2.89610 D14 -0.06363 -0.00227 0.00000 -0.02996 -0.03007 -0.09369 D15 -0.05164 0.00219 0.00000 -0.02461 -0.02467 -0.07631 D16 -3.09919 0.01749 0.00000 0.03342 0.03309 -3.06610 D17 -0.76074 0.01649 0.00000 0.03075 0.03084 -0.72990 D18 2.40329 0.02721 0.00000 0.04212 0.04204 2.44533 D19 0.72587 -0.01974 0.00000 -0.01153 -0.01175 0.71412 D20 2.80756 -0.01305 0.00000 -0.00385 -0.00419 2.80337 D21 -1.32842 -0.01410 0.00000 -0.01042 -0.01061 -1.33903 D22 -1.69365 0.00259 0.00000 0.00218 0.00254 -1.69111 D23 0.38803 0.00928 0.00000 0.00986 0.01010 0.39813 D24 2.53523 0.00823 0.00000 0.00329 0.00368 2.53892 D25 2.68931 -0.00717 0.00000 -0.00878 -0.00882 2.68050 D26 -1.51219 -0.00048 0.00000 -0.00110 -0.00125 -1.51344 D27 0.63502 -0.00154 0.00000 -0.00767 -0.00767 0.62734 D28 0.74661 -0.00432 0.00000 -0.03769 -0.03795 0.70866 D29 -2.42495 -0.01621 0.00000 -0.05223 -0.05227 -2.47723 D30 -0.64443 0.01666 0.00000 0.05410 0.05396 -0.59047 D31 1.40867 0.01100 0.00000 0.05029 0.05029 1.45897 D32 -2.72486 0.00962 0.00000 0.04673 0.04673 -2.67814 D33 1.79653 0.00136 0.00000 0.04960 0.04941 1.84594 D34 -2.43355 -0.00430 0.00000 0.04580 0.04575 -2.38780 D35 -0.28390 -0.00569 0.00000 0.04223 0.04218 -0.24172 D36 -2.60432 0.00633 0.00000 0.05141 0.05127 -2.55304 D37 -0.55121 0.00067 0.00000 0.04760 0.04761 -0.50360 D38 1.59844 -0.00072 0.00000 0.04403 0.04404 1.64248 D39 -0.04938 -0.00068 0.00000 -0.02665 -0.02679 -0.07616 D40 -1.68770 -0.00577 0.00000 -0.05436 -0.05442 -1.74212 D41 1.54793 0.00953 0.00000 0.00367 0.00334 1.55127 D42 -1.66093 -0.01248 0.00000 -0.06028 -0.06019 -1.72113 D43 1.58668 0.00728 0.00000 0.00310 0.00296 1.58965 Item Value Threshold Converged? Maximum Force 0.067765 0.000450 NO RMS Force 0.019533 0.000300 NO Maximum Displacement 0.130875 0.001800 NO RMS Displacement 0.028886 0.001200 NO Predicted change in Energy=-2.671258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431436 1.945425 1.243024 2 6 0 -1.946312 2.002626 1.147116 3 6 0 -2.673614 0.945351 0.761897 4 6 0 -2.050446 -0.377064 0.391227 5 6 0 -0.562179 -0.859881 1.601722 6 6 0 0.156985 0.226775 2.053191 7 1 0 -3.743288 1.043633 0.670941 8 1 0 -2.437189 2.936168 1.368613 9 1 0 1.096687 0.481024 1.590146 10 1 0 -0.166252 0.720055 2.957279 11 1 0 -1.369488 -1.228001 2.220833 12 1 0 -0.218527 -1.414007 0.738023 13 1 0 0.136633 2.295773 0.396349 14 1 0 0.042153 1.786599 2.192147 15 1 0 -1.914923 -0.583015 -0.657835 16 1 0 -1.870420 -1.133129 1.135291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518985 0.000000 3 C 2.501798 1.339848 0.000000 4 C 2.956468 2.499028 1.508151 0.000000 5 C 2.831166 3.211921 2.902125 1.978218 0.000000 6 C 1.989062 2.898012 3.193130 2.828338 1.379073 7 H 3.479780 2.091778 1.078024 2.227630 3.822195 8 H 2.240622 1.077739 2.094600 3.475969 4.240281 9 H 2.144791 3.430946 3.888029 3.475366 2.133072 10 H 2.123800 2.844344 3.340259 3.367266 2.119078 11 H 3.450606 3.452904 2.924501 2.129614 1.081923 12 H 3.403842 3.850452 3.405084 2.133412 1.082187 13 H 1.078103 2.233438 3.139228 3.453607 3.449553 14 H 1.072542 2.256712 3.182563 3.507666 2.778071 15 H 3.493853 3.153471 2.219720 1.077643 2.648050 16 H 3.399967 3.136696 2.259342 1.075953 1.415526 6 7 8 9 10 6 C 0.000000 7 H 4.217819 0.000000 8 H 3.813029 2.402983 0.000000 9 H 1.078004 4.958511 4.308722 0.000000 10 H 1.079437 4.257609 3.548545 1.876487 0.000000 11 H 2.115324 3.632825 4.382530 3.066032 2.405213 12 H 2.136080 4.297492 4.923833 2.459073 3.079294 13 H 2.650715 4.086202 2.824883 2.374904 3.022084 14 H 1.570206 4.146761 2.854269 1.782968 1.329052 15 H 3.506882 2.784699 4.094375 3.905815 4.221954 16 H 2.608112 2.908875 4.115197 3.408241 3.107752 11 12 13 14 15 11 H 0.000000 12 H 1.886275 0.000000 13 H 4.244305 3.742372 0.000000 14 H 3.328869 3.525097 1.868977 0.000000 15 H 3.000040 2.348772 3.688849 4.191374 0.000000 16 H 1.199306 1.722052 4.041246 3.646875 1.876142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.269792 1.472502 0.367608 2 6 0 1.422845 0.651563 -0.183613 3 6 0 1.398355 -0.688005 -0.195906 4 6 0 0.233026 -1.483576 0.336630 5 6 0 -1.503412 -0.672267 -0.153173 6 6 0 -1.474599 0.705612 -0.202783 7 1 0 2.255839 -1.229682 -0.561202 8 1 0 2.294200 1.172939 -0.544764 9 1 0 -1.850835 1.282593 0.626453 10 1 0 -1.205288 1.183041 -1.132684 11 1 0 -1.340688 -1.217624 -1.073316 12 1 0 -1.837707 -1.173549 0.745767 13 1 0 0.336317 1.803356 1.391529 14 1 0 -0.455823 1.896596 -0.298706 15 1 0 0.322400 -1.884999 1.332715 16 1 0 -0.594456 -1.747643 -0.298363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6117152 3.7060390 2.2885053 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.7567725657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.703D+00 DiagD=T ESCF= 15.007092 Diff= 0.107D+02 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 9.462604 Diff=-0.554D+01 RMSDP= 0.614D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 9.085863 Diff=-0.377D+00 RMSDP= 0.298D-02. It= 4 PL= 0.365D-02 DiagD=F ESCF= 9.027094 Diff=-0.588D-01 RMSDP= 0.498D-03. It= 5 PL= 0.193D-02 DiagD=F ESCF= 9.041925 Diff= 0.148D-01 RMSDP= 0.278D-03. It= 6 PL= 0.108D-02 DiagD=F ESCF= 9.041463 Diff=-0.462D-03 RMSDP= 0.340D-03. It= 7 PL= 0.111D-03 DiagD=F ESCF= 9.041006 Diff=-0.457D-03 RMSDP= 0.318D-04. It= 8 PL= 0.752D-04 DiagD=F ESCF= 9.041225 Diff= 0.219D-03 RMSDP= 0.198D-04. 3-point extrapolation. It= 9 PL= 0.493D-04 DiagD=F ESCF= 9.041223 Diff=-0.215D-05 RMSDP= 0.340D-04. It= 10 PL= 0.206D-03 DiagD=F ESCF= 9.041220 Diff=-0.274D-05 RMSDP= 0.296D-04. It= 11 PL= 0.750D-04 DiagD=F ESCF= 9.041225 Diff= 0.457D-05 RMSDP= 0.189D-04. It= 12 PL= 0.493D-04 DiagD=F ESCF= 9.041223 Diff=-0.194D-05 RMSDP= 0.336D-04. It= 13 PL= 0.401D-05 DiagD=F ESCF= 9.041219 Diff=-0.372D-05 RMSDP= 0.110D-05. It= 14 PL= 0.214D-05 DiagD=F ESCF= 9.041221 Diff= 0.237D-05 RMSDP= 0.629D-06. It= 15 PL= 0.126D-05 DiagD=F ESCF= 9.041221 Diff=-0.198D-08 RMSDP= 0.894D-06. It= 16 PL= 0.324D-06 DiagD=F ESCF= 9.041221 Diff=-0.257D-08 RMSDP= 0.953D-07. Energy= 0.332265273828 NIter= 17. Dipole moment= -0.258717 0.048149 -0.082259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.070246052 -0.022790804 -0.005768161 2 6 0.062431415 -0.020944146 -0.004263722 3 6 0.043352373 -0.042482580 -0.012541462 4 6 -0.018687506 0.073162536 0.012232729 5 6 0.006073276 0.012107744 -0.039969168 6 6 -0.002534056 0.034996625 -0.039181475 7 1 -0.015532386 -0.005006390 -0.001770144 8 1 -0.001033189 0.014938591 0.005358571 9 1 0.033226837 -0.016825545 0.003734866 10 1 0.004510071 -0.025979178 0.046488486 11 1 0.012611772 -0.026597461 0.053384770 12 1 0.030801190 -0.024923976 -0.000509743 13 1 0.003789890 -0.003052359 -0.008389307 14 1 0.002629245 0.088919576 0.021658161 15 1 0.007569347 0.000548400 -0.007158655 16 1 -0.098962227 -0.036071032 -0.023305747 ------------------------------------------------------------------- Cartesian Forces: Max 0.098962227 RMS 0.033656380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063998227 RMS 0.018389886 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.00495 0.00621 0.00958 0.01309 0.01430 Eigenvalues --- 0.01669 0.02074 0.02095 0.02986 0.03274 Eigenvalues --- 0.03617 0.03847 0.04086 0.04770 0.05558 Eigenvalues --- 0.06348 0.06610 0.06914 0.07508 0.07928 Eigenvalues --- 0.08401 0.08514 0.08985 0.11860 0.12316 Eigenvalues --- 0.15982 0.16001 0.19623 0.23763 0.24500 Eigenvalues --- 0.30348 0.31210 0.35044 0.35569 0.35639 Eigenvalues --- 0.36011 0.36743 0.37004 0.37230 0.37247 Eigenvalues --- 0.39365 0.511471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03841 0.23473 0.11943 0.11858 -0.01081 R6 R7 R8 R9 R10 1 0.00008 0.03219 0.00023 0.06074 -0.01277 R11 R12 R13 R14 R15 1 0.00024 -0.10425 0.21433 0.13751 0.13537 R16 R17 R18 R19 R20 1 -0.00227 -0.00063 -0.00973 0.00302 -0.00340 R21 R22 R23 R24 R25 1 0.08927 0.13192 0.15662 0.00330 -0.00096 R26 R27 A1 A2 A3 1 0.12917 -0.09314 0.04183 -0.00129 -0.01772 A4 A5 A6 A7 A8 1 -0.00334 0.00153 0.00198 -0.01903 0.01028 A9 A10 A11 A12 A13 1 0.00916 0.04339 -0.01067 -0.02091 0.01597 A14 A15 A16 A17 A18 1 0.00918 -0.00833 0.01040 0.00856 -0.00337 A19 A20 A21 A22 A23 1 -0.01653 -0.05948 -0.02097 -0.02982 -0.04881 A24 A25 A26 A27 A28 1 -0.01303 -0.04810 -0.02591 -0.02578 -0.01021 A29 A30 D1 D2 D3 1 -0.04548 -0.04438 -0.12963 -0.13547 -0.03065 D4 D5 D6 D7 D8 1 -0.03649 -0.02092 -0.03209 -0.01500 -0.02617 D9 D10 D11 D12 D13 1 0.21574 0.12137 0.22680 0.13243 0.22216 D14 D15 D16 D17 D18 1 0.10755 0.11305 -0.00156 -0.06241 -0.06826 D19 D20 D21 D22 D23 1 -0.00886 -0.01779 0.00053 0.01042 0.00149 D24 D25 D26 D27 D28 1 0.01981 -0.00067 -0.00960 0.00872 0.14992 D29 D30 D31 D32 D33 1 0.16099 -0.18500 -0.18244 -0.17895 -0.21027 D34 D35 D36 D37 D38 1 -0.20771 -0.20422 -0.19806 -0.19550 -0.19201 D39 D40 D41 D42 D43 1 0.11247 0.17071 0.05609 0.16392 0.05481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03841 -0.03841 0.01382 -0.00495 2 R2 -0.23473 0.23473 -0.00093 0.00621 3 R3 -0.11943 0.11943 -0.00272 0.00958 4 R4 -0.11858 0.11858 -0.00366 0.01309 5 R5 0.01081 -0.01081 0.00308 0.01430 6 R6 -0.00008 0.00008 -0.02032 0.01669 7 R7 -0.03219 0.03219 0.02547 0.02074 8 R8 -0.00023 0.00023 -0.00509 0.02095 9 R9 -0.06074 0.06074 -0.00128 0.02986 10 R10 0.01277 -0.01277 0.02137 0.03274 11 R11 -0.00024 0.00024 0.00377 0.03617 12 R12 0.10425 -0.10425 0.00068 0.03847 13 R13 -0.21433 0.21433 0.00529 0.04086 14 R14 -0.13751 0.13751 0.00869 0.04770 15 R15 -0.13537 0.13537 0.00679 0.05558 16 R16 0.00227 -0.00227 0.03672 0.06348 17 R17 0.00063 -0.00063 0.00068 0.06610 18 R18 0.00973 -0.00973 0.01080 0.06914 19 R19 -0.00302 0.00302 0.00902 0.07508 20 R20 0.00340 -0.00340 -0.00018 0.07928 21 R21 -0.08927 0.08927 0.02193 0.08401 22 R22 -0.13192 0.13192 0.00144 0.08514 23 R23 -0.15662 0.15662 0.01832 0.08985 24 R24 -0.00330 0.00330 0.04405 0.11860 25 R25 0.00096 -0.00096 -0.00074 0.12316 26 R26 -0.12917 0.12917 -0.00106 0.15982 27 R27 0.09314 -0.09314 -0.00618 0.16001 28 A1 -0.04183 0.04183 -0.00034 0.19623 29 A2 0.00129 -0.00129 -0.00353 0.23763 30 A3 0.01772 -0.01772 -0.03381 0.24500 31 A4 0.00334 -0.00334 0.01545 0.30348 32 A5 -0.00153 0.00153 0.00742 0.31210 33 A6 -0.00198 0.00198 0.00282 0.35044 34 A7 0.01903 -0.01903 0.01230 0.35569 35 A8 -0.01028 0.01028 0.01508 0.35639 36 A9 -0.00916 0.00916 0.00693 0.36011 37 A10 -0.04339 0.04339 -0.00061 0.36743 38 A11 0.01067 -0.01067 0.00398 0.37004 39 A12 0.02091 -0.02091 0.00045 0.37230 40 A13 -0.01597 0.01597 0.00923 0.37247 41 A14 -0.00918 0.00918 0.01814 0.39365 42 A15 0.00833 -0.00833 0.00234 0.51147 43 A16 -0.01040 0.01040 0.000001000.00000 44 A17 -0.00856 0.00856 0.000001000.00000 45 A18 0.00337 -0.00337 0.000001000.00000 46 A19 0.01653 -0.01653 0.000001000.00000 47 A20 0.05948 -0.05948 0.000001000.00000 48 A21 0.02097 -0.02097 0.000001000.00000 49 A22 0.02982 -0.02982 0.000001000.00000 50 A23 0.04881 -0.04881 0.000001000.00000 51 A24 0.01303 -0.01303 0.000001000.00000 52 A25 0.04810 -0.04810 0.000001000.00000 53 A26 0.02591 -0.02591 0.000001000.00000 54 A27 0.02578 -0.02578 0.000001000.00000 55 A28 0.01021 -0.01021 0.000001000.00000 56 A29 0.04548 -0.04548 0.000001000.00000 57 A30 0.04438 -0.04438 0.000001000.00000 58 D1 0.12963 -0.12963 0.000001000.00000 59 D2 0.13547 -0.13547 0.000001000.00000 60 D3 0.03065 -0.03065 0.000001000.00000 61 D4 0.03649 -0.03649 0.000001000.00000 62 D5 0.02092 -0.02092 0.000001000.00000 63 D6 0.03209 -0.03209 0.000001000.00000 64 D7 0.01500 -0.01500 0.000001000.00000 65 D8 0.02617 -0.02617 0.000001000.00000 66 D9 -0.21574 0.21574 0.000001000.00000 67 D10 -0.12137 0.12137 0.000001000.00000 68 D11 -0.22680 0.22680 0.000001000.00000 69 D12 -0.13243 0.13243 0.000001000.00000 70 D13 -0.22216 0.22216 0.000001000.00000 71 D14 -0.10755 0.10755 0.000001000.00000 72 D15 -0.11305 0.11305 0.000001000.00000 73 D16 0.00156 -0.00156 0.000001000.00000 74 D17 0.06241 -0.06241 0.000001000.00000 75 D18 0.06826 -0.06826 0.000001000.00000 76 D19 0.00886 -0.00886 0.000001000.00000 77 D20 0.01779 -0.01779 0.000001000.00000 78 D21 -0.00053 0.00053 0.000001000.00000 79 D22 -0.01042 0.01042 0.000001000.00000 80 D23 -0.00149 0.00149 0.000001000.00000 81 D24 -0.01981 0.01981 0.000001000.00000 82 D25 0.00067 -0.00067 0.000001000.00000 83 D26 0.00960 -0.00960 0.000001000.00000 84 D27 -0.00872 0.00872 0.000001000.00000 85 D28 -0.14992 0.14992 0.000001000.00000 86 D29 -0.16099 0.16099 0.000001000.00000 87 D30 0.18500 -0.18500 0.000001000.00000 88 D31 0.18244 -0.18244 0.000001000.00000 89 D32 0.17895 -0.17895 0.000001000.00000 90 D33 0.21027 -0.21027 0.000001000.00000 91 D34 0.20771 -0.20771 0.000001000.00000 92 D35 0.20422 -0.20422 0.000001000.00000 93 D36 0.19806 -0.19806 0.000001000.00000 94 D37 0.19550 -0.19550 0.000001000.00000 95 D38 0.19201 -0.19201 0.000001000.00000 96 D39 -0.11247 0.11247 0.000001000.00000 97 D40 -0.17071 0.17071 0.000001000.00000 98 D41 -0.05609 0.05609 0.000001000.00000 99 D42 -0.16392 0.16392 0.000001000.00000 100 D43 -0.05481 0.05481 0.000001000.00000 RFO step: Lambda0=1.156672466D-02 Lambda=-5.75063563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.02820456 RMS(Int)= 0.00103037 Iteration 2 RMS(Cart)= 0.00083627 RMS(Int)= 0.00038279 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00038279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87047 -0.05357 0.00000 -0.01317 -0.01334 2.85712 R2 3.75878 0.00393 0.00000 -0.06554 -0.06573 3.69306 R3 4.05307 0.01618 0.00000 -0.01527 -0.01527 4.03780 R4 4.01340 0.03240 0.00000 -0.00303 -0.00300 4.01040 R5 2.03732 0.00189 0.00000 0.00666 0.00657 2.04389 R6 2.02681 0.00716 0.00000 0.00695 0.00695 2.03376 R7 2.53195 0.00481 0.00000 -0.00650 -0.00653 2.52542 R8 2.03663 0.01451 0.00000 0.00512 0.00512 2.04175 R9 5.37503 -0.00692 0.00000 -0.00945 -0.00915 5.36588 R10 2.84999 -0.05213 0.00000 -0.01836 -0.01828 2.83171 R11 2.03717 0.01511 0.00000 0.00546 0.00546 2.04263 R12 5.52651 -0.00365 0.00000 0.03219 0.03199 5.55850 R13 3.73829 -0.00999 0.00000 -0.07285 -0.07326 3.66503 R14 4.02439 0.03041 0.00000 -0.00472 -0.00463 4.01976 R15 4.03156 0.01408 0.00000 -0.02165 -0.02152 4.01004 R16 2.03645 0.00772 0.00000 0.00598 0.00617 2.04262 R17 2.03326 0.00700 0.00000 0.00457 0.00466 2.03792 R18 2.60607 0.03716 0.00000 0.01838 0.01875 2.62482 R19 2.04454 0.01911 0.00000 0.00643 0.00644 2.05098 R20 2.04504 0.01743 0.00000 0.00672 0.00666 2.05170 R21 6.51871 0.01744 0.00000 -0.01640 -0.01647 6.50224 R22 5.00409 -0.01004 0.00000 -0.04720 -0.04707 4.95702 R23 2.67496 0.05806 0.00000 0.01993 0.02042 2.69537 R24 2.03713 0.01707 0.00000 0.00482 0.00483 2.04196 R25 2.03984 0.01453 0.00000 0.00526 0.00520 2.04504 R26 5.00913 -0.00828 0.00000 -0.04116 -0.04097 4.96816 R27 6.62705 0.01051 0.00000 0.01614 0.01575 6.64279 A1 2.05293 -0.00211 0.00000 -0.01517 -0.01577 2.03715 A2 2.09649 0.00119 0.00000 -0.00516 -0.00682 2.08967 A3 2.10648 -0.00946 0.00000 -0.00097 -0.00298 2.10350 A4 2.12915 0.01513 0.00000 0.00935 0.00907 2.13822 A5 2.06449 -0.01386 0.00000 -0.00868 -0.00855 2.05593 A6 2.08906 -0.00155 0.00000 -0.00098 -0.00086 2.08820 A7 2.13920 0.01347 0.00000 0.01240 0.01204 2.15124 A8 2.08396 -0.00069 0.00000 -0.00260 -0.00245 2.08152 A9 2.05919 -0.01319 0.00000 -0.01031 -0.01017 2.04902 A10 2.04744 -0.00467 0.00000 -0.01496 -0.01507 2.03237 A11 2.11218 0.00587 0.00000 0.00402 0.00328 2.11546 A12 2.11515 -0.00433 0.00000 0.00388 0.00324 2.11839 A13 2.05996 -0.01111 0.00000 -0.01531 -0.01584 2.04412 A14 2.09341 0.00305 0.00000 -0.00237 -0.00304 2.09037 A15 2.11698 0.00480 0.00000 0.00734 0.00640 2.12338 A16 2.09417 0.00426 0.00000 -0.00179 -0.00227 2.09190 A17 2.06930 -0.00942 0.00000 -0.01131 -0.01179 2.05752 A18 2.10949 0.00273 0.00000 0.00461 0.00380 2.11329 A19 1.93187 -0.00545 0.00000 -0.00234 -0.00236 1.92952 A20 2.03173 -0.00975 0.00000 0.01091 0.01125 2.04299 A21 0.90330 0.06400 0.00000 0.08516 0.08517 0.98848 A22 1.95463 -0.00058 0.00000 0.00366 0.00344 1.95807 A23 2.04253 -0.00479 0.00000 0.01198 0.01229 2.05482 A24 0.76621 0.03465 0.00000 0.04211 0.04187 0.80808 A25 1.98268 -0.00551 0.00000 0.01110 0.01084 1.99352 A26 1.44227 0.01678 0.00000 0.02958 0.02989 1.47216 A27 1.44598 0.00844 0.00000 0.02055 0.02080 1.46678 A28 1.97493 0.00047 0.00000 0.00691 0.00674 1.98167 A29 1.44963 0.00326 0.00000 0.02114 0.02125 1.47088 A30 1.42802 0.01246 0.00000 0.02731 0.02749 1.45551 D1 1.66544 -0.00916 0.00000 0.02652 0.02655 1.69199 D2 -1.44251 0.00078 0.00000 0.03706 0.03693 -1.40559 D3 -1.72324 -0.05663 0.00000 -0.06830 -0.06792 -1.79117 D4 1.45199 -0.04669 0.00000 -0.05776 -0.05754 1.39444 D5 -0.00299 -0.00455 0.00000 -0.00157 -0.00163 -0.00462 D6 -3.09968 0.00690 0.00000 0.01229 0.01207 -3.08761 D7 3.10450 -0.01486 0.00000 -0.01240 -0.01233 3.09217 D8 0.00781 -0.00340 0.00000 0.00146 0.00136 0.00918 D9 -1.72560 0.00938 0.00000 -0.04284 -0.04311 -1.76872 D10 1.55343 0.03516 0.00000 0.01420 0.01372 1.56714 D11 1.37169 -0.00163 0.00000 -0.05633 -0.05640 1.31530 D12 -1.63246 0.02416 0.00000 0.00070 0.00044 -1.63203 D13 2.89610 -0.01927 0.00000 -0.09097 -0.09077 2.80533 D14 -0.09369 -0.00160 0.00000 -0.02881 -0.02892 -0.12261 D15 -0.07631 0.00162 0.00000 -0.02413 -0.02418 -0.10049 D16 -3.06610 0.01928 0.00000 0.03803 0.03767 -3.02843 D17 -0.72990 0.01515 0.00000 0.02893 0.02900 -0.70091 D18 2.44533 0.02510 0.00000 0.03948 0.03938 2.48471 D19 0.71412 -0.01767 0.00000 -0.01060 -0.01081 0.70331 D20 2.80337 -0.01159 0.00000 -0.00289 -0.00326 2.80011 D21 -1.33903 -0.01251 0.00000 -0.00983 -0.01000 -1.34903 D22 -1.69111 0.00278 0.00000 0.00388 0.00429 -1.68682 D23 0.39813 0.00886 0.00000 0.01158 0.01184 0.40997 D24 2.53892 0.00794 0.00000 0.00465 0.00510 2.54402 D25 2.68050 -0.00722 0.00000 -0.00873 -0.00876 2.67174 D26 -1.51344 -0.00114 0.00000 -0.00103 -0.00122 -1.51466 D27 0.62734 -0.00206 0.00000 -0.00797 -0.00795 0.61939 D28 0.70866 -0.00505 0.00000 -0.03659 -0.03681 0.67185 D29 -2.47723 -0.01606 0.00000 -0.05009 -0.05009 -2.52732 D30 -0.59047 0.01528 0.00000 0.05089 0.05073 -0.53975 D31 1.45897 0.00981 0.00000 0.04761 0.04757 1.50654 D32 -2.67814 0.00888 0.00000 0.04347 0.04350 -2.63464 D33 1.84594 0.00094 0.00000 0.04533 0.04509 1.89103 D34 -2.38780 -0.00454 0.00000 0.04205 0.04194 -2.34586 D35 -0.24172 -0.00547 0.00000 0.03791 0.03786 -0.20386 D36 -2.55304 0.00599 0.00000 0.04827 0.04813 -2.50491 D37 -0.50360 0.00052 0.00000 0.04499 0.04498 -0.45862 D38 1.64248 -0.00041 0.00000 0.04085 0.04090 1.68338 D39 -0.07616 -0.00064 0.00000 -0.02575 -0.02586 -0.10203 D40 -1.74212 -0.00707 0.00000 -0.05564 -0.05565 -1.79777 D41 1.55127 0.01060 0.00000 0.00652 0.00620 1.55748 D42 -1.72113 -0.01284 0.00000 -0.06108 -0.06098 -1.78211 D43 1.58965 0.00805 0.00000 0.00577 0.00561 1.59525 Item Value Threshold Converged? Maximum Force 0.063998 0.000450 NO RMS Force 0.018390 0.000300 NO Maximum Displacement 0.133215 0.001800 NO RMS Displacement 0.028082 0.001200 NO Predicted change in Energy=-2.861405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422615 1.940767 1.259694 2 6 0 -1.929134 1.992599 1.142952 3 6 0 -2.656803 0.938090 0.762882 4 6 0 -2.058025 -0.389789 0.411260 5 6 0 -0.571183 -0.852091 1.567565 6 6 0 0.147274 0.240359 2.036262 7 1 0 -3.726058 1.047563 0.648515 8 1 0 -2.417507 2.936234 1.338939 9 1 0 1.103758 0.483961 1.596489 10 1 0 -0.174782 0.698422 2.962323 11 1 0 -1.341461 -1.253702 2.218198 12 1 0 -0.214578 -1.400150 0.700825 13 1 0 0.143578 2.310387 0.415523 14 1 0 0.034916 1.857094 2.230215 15 1 0 -1.963574 -0.611411 -0.642459 16 1 0 -1.905421 -1.150003 1.160779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511924 0.000000 3 C 2.498755 1.336393 0.000000 4 C 2.970842 2.495548 1.498478 0.000000 5 C 2.813700 3.180659 2.863926 1.939450 0.000000 6 C 1.954282 2.860038 3.157716 2.810883 1.388994 7 H 3.476218 2.089617 1.080912 2.214634 3.795599 8 H 2.230881 1.080447 2.093248 3.471635 4.220496 9 H 2.136710 3.417619 3.878525 3.487848 2.142732 10 H 2.122213 2.839499 3.324967 3.352422 2.122869 11 H 3.459427 3.469868 2.941431 2.127166 1.085331 12 H 3.393721 3.827000 3.381668 2.122022 1.085714 13 H 1.081581 2.219522 3.137832 3.483968 3.440836 14 H 1.076219 2.248999 3.200466 3.568962 2.854145 15 H 3.536432 3.157491 2.203747 1.080907 2.623144 16 H 3.429483 3.142742 2.254557 1.078421 1.426330 6 7 8 9 10 6 C 0.000000 7 H 4.192865 0.000000 8 H 3.785777 2.399181 0.000000 9 H 1.080558 4.954133 4.298754 0.000000 10 H 1.082187 4.252901 3.559915 1.883125 0.000000 11 H 2.116991 3.666882 4.414356 3.063510 2.392833 12 H 2.146066 4.280716 4.905540 2.467813 3.085443 13 H 2.629035 4.077143 2.793482 2.377490 3.030837 14 H 1.632199 4.159572 2.823703 1.851898 1.386534 15 H 3.515215 2.743202 4.088738 3.952373 4.232007 16 H 2.629283 2.899385 4.122051 3.451788 3.107627 11 12 13 14 15 11 H 0.000000 12 H 1.895714 0.000000 13 H 4.261186 3.738685 0.000000 14 H 3.401706 3.607065 1.873603 0.000000 15 H 2.997152 2.342117 3.754506 4.282491 0.000000 16 H 1.202887 1.770051 4.090000 3.735135 1.882852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.272486 1.476727 0.353635 2 6 0 1.414611 0.637135 -0.172246 3 6 0 1.375936 -0.698596 -0.188716 4 6 0 0.208911 -1.493162 0.313433 5 6 0 -1.487216 -0.664529 -0.131523 6 6 0 -1.444051 0.722238 -0.197238 7 1 0 2.242060 -1.248088 -0.529684 8 1 0 2.304706 1.150166 -0.506755 9 1 0 -1.841613 1.311965 0.616255 10 1 0 -1.196904 1.176481 -1.147874 11 1 0 -1.385206 -1.207515 -1.065709 12 1 0 -1.833728 -1.150704 0.775305 13 1 0 0.352927 1.821845 1.375517 14 1 0 -0.393873 1.963882 -0.336939 15 1 0 0.312097 -1.931598 1.296025 16 1 0 -0.604520 -1.765307 -0.340218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884070 3.8002658 2.3055649 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.9504521777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.701D+00 DiagD=T ESCF= 14.246718 Diff= 0.991D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 8.689922 Diff=-0.556D+01 RMSDP= 0.615D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 8.311295 Diff=-0.379D+00 RMSDP= 0.300D-02. It= 4 PL= 0.358D-02 DiagD=F ESCF= 8.251697 Diff=-0.596D-01 RMSDP= 0.484D-03. It= 5 PL= 0.186D-02 DiagD=F ESCF= 8.266993 Diff= 0.153D-01 RMSDP= 0.265D-03. It= 6 PL= 0.102D-02 DiagD=F ESCF= 8.266564 Diff=-0.429D-03 RMSDP= 0.317D-03. It= 7 PL= 0.124D-03 DiagD=F ESCF= 8.266157 Diff=-0.406D-03 RMSDP= 0.254D-04. It= 8 PL= 0.844D-04 DiagD=F ESCF= 8.266356 Diff= 0.199D-03 RMSDP= 0.153D-04. 3-point extrapolation. It= 9 PL= 0.566D-04 DiagD=F ESCF= 8.266355 Diff=-0.136D-05 RMSDP= 0.249D-04. It= 10 PL= 0.246D-03 DiagD=F ESCF= 8.266352 Diff=-0.210D-05 RMSDP= 0.242D-04. It= 11 PL= 0.914D-04 DiagD=F ESCF= 8.266356 Diff= 0.341D-05 RMSDP= 0.151D-04. It= 12 PL= 0.595D-04 DiagD=F ESCF= 8.266355 Diff=-0.131D-05 RMSDP= 0.256D-04. It= 13 PL= 0.308D-05 DiagD=F ESCF= 8.266352 Diff=-0.230D-05 RMSDP= 0.864D-06. It= 14 PL= 0.162D-05 DiagD=F ESCF= 8.266354 Diff= 0.145D-05 RMSDP= 0.477D-06. It= 15 PL= 0.118D-05 DiagD=F ESCF= 8.266354 Diff=-0.119D-08 RMSDP= 0.619D-06. It= 16 PL= 0.416D-06 DiagD=F ESCF= 8.266354 Diff=-0.130D-08 RMSDP= 0.693D-07. Energy= 0.303788852314 NIter= 17. Dipole moment= -0.259737 0.051606 -0.077169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058826370 -0.035273654 0.001204998 2 6 0.057168121 -0.014734391 -0.001912735 3 6 0.034117405 -0.039619838 -0.011531059 4 6 -0.005860633 0.065492084 0.015469048 5 6 0.001598620 0.015767491 -0.047088334 6 6 -0.006598305 0.047632223 -0.043764645 7 1 -0.014410059 -0.004349211 -0.001484443 8 1 -0.001056003 0.013632223 0.004872046 9 1 0.030052003 -0.016659726 0.005563250 10 1 0.005586264 -0.026237706 0.041251838 11 1 0.016674838 -0.026431981 0.050044578 12 1 0.029228250 -0.022883795 0.001674146 13 1 0.004020754 -0.003824842 -0.006590145 14 1 0.001573419 0.083761487 0.018775753 15 1 0.007743089 -0.000488549 -0.005520360 16 1 -0.101011392 -0.035781814 -0.020963936 ------------------------------------------------------------------- Cartesian Forces: Max 0.101011392 RMS 0.032504572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059557229 RMS 0.017277222 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03132 0.00639 0.00969 0.01321 0.01446 Eigenvalues --- 0.01843 0.02226 0.03048 0.03268 0.03419 Eigenvalues --- 0.03691 0.03904 0.04179 0.04956 0.05721 Eigenvalues --- 0.06538 0.06800 0.07110 0.07544 0.07883 Eigenvalues --- 0.08557 0.08621 0.09241 0.12077 0.12577 Eigenvalues --- 0.15970 0.15999 0.19734 0.23778 0.24468 Eigenvalues --- 0.30189 0.31147 0.34738 0.35358 0.35457 Eigenvalues --- 0.35882 0.36947 0.37144 0.37230 0.37261 Eigenvalues --- 0.39175 0.511871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.03546 0.38767 0.19143 0.16483 -0.02808 R6 R7 R8 R9 R10 1 -0.05257 0.00512 -0.00609 0.10310 -0.02741 R11 R12 R13 R14 R15 1 -0.00806 -0.06519 0.28503 0.07805 0.12821 R16 R17 R18 R19 R20 1 -0.01671 -0.01243 -0.04185 -0.00140 0.00249 R21 R22 R23 R24 R25 1 0.12891 0.18876 -0.02268 0.00125 0.00392 R26 R27 A1 A2 A3 1 0.25414 0.00149 0.02908 0.04715 -0.01381 A4 A5 A6 A7 A8 1 0.00870 -0.00463 -0.00365 0.00088 -0.00008 A9 A10 A11 A12 A13 1 -0.00055 0.03216 0.00817 -0.00324 0.04992 A14 A15 A16 A17 A18 1 0.00970 -0.01472 0.01469 0.03336 -0.00452 A19 A20 A21 A22 A23 1 -0.01882 -0.06321 -0.08667 -0.00943 -0.04788 A24 A25 A26 A27 A28 1 -0.13160 -0.03605 -0.08970 -0.06337 -0.03051 A29 A30 D1 D2 D3 1 -0.07755 -0.09142 -0.13196 -0.14311 0.05961 D4 D5 D6 D7 D8 1 0.04846 -0.01864 -0.02383 -0.00731 -0.01250 D9 D10 D11 D12 D13 1 0.17273 -0.03695 0.17784 -0.03183 0.28816 D14 D15 D16 D17 D18 1 0.06480 0.08456 -0.13880 -0.04333 -0.05448 D19 D20 D21 D22 D23 1 -0.00428 -0.02687 0.00155 0.04100 0.01841 D24 D25 D26 D27 D28 1 0.04683 0.05170 0.02912 0.05754 0.12093 D29 D30 D31 D32 D33 1 0.12604 -0.12068 -0.11076 -0.09726 -0.13807 D34 D35 D36 D37 D38 1 -0.12816 -0.11466 -0.13434 -0.12443 -0.11093 D39 D40 D41 D42 D43 1 0.07295 0.18257 -0.04079 0.17854 -0.02506 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03644 -0.03546 -0.03766 -0.03132 2 R2 -0.23175 0.38767 -0.00717 0.00639 3 R3 -0.11416 0.19143 -0.00167 0.00969 4 R4 -0.11165 0.16483 -0.00524 0.01321 5 R5 0.00929 -0.02808 0.00137 0.01446 6 R6 -0.00029 -0.05257 -0.00847 0.01843 7 R7 -0.03084 0.00512 -0.00209 0.02226 8 R8 -0.00048 -0.00609 -0.01432 0.03048 9 R9 -0.05802 0.10310 0.01832 0.03268 10 R10 0.01213 -0.02741 -0.05833 0.03419 11 R11 -0.00050 -0.00806 0.01094 0.03691 12 R12 0.10951 -0.06519 0.00403 0.03904 13 R13 -0.21191 0.28503 0.02312 0.04179 14 R14 -0.13249 0.07805 0.01678 0.04956 15 R15 -0.12777 0.12821 -0.00446 0.05721 16 R16 0.00173 -0.01671 0.06535 0.06538 17 R17 0.00053 -0.01243 0.01921 0.06800 18 R18 0.01109 -0.04185 0.02027 0.07110 19 R19 -0.00437 -0.00140 0.01052 0.07544 20 R20 0.00292 0.00249 -0.00730 0.07883 21 R21 -0.09642 0.12891 0.02527 0.08557 22 R22 -0.13360 0.18876 0.01346 0.08621 23 R23 -0.13571 -0.02268 0.04383 0.09241 24 R24 -0.00346 0.00125 0.08457 0.12077 25 R25 0.00090 0.00392 0.02959 0.12577 26 R26 -0.13120 0.25414 -0.00165 0.15970 27 R27 0.08698 0.00149 -0.01071 0.15999 28 A1 -0.04230 0.02908 0.00058 0.19734 29 A2 -0.00145 0.04715 -0.00541 0.23778 30 A3 0.01089 -0.01381 -0.05594 0.24468 31 A4 0.00142 0.00870 0.02950 0.30189 32 A5 -0.00036 -0.00463 0.01482 0.31147 33 A6 -0.00124 -0.00365 0.00583 0.34738 34 A7 0.01756 0.00088 0.01065 0.35358 35 A8 -0.00983 -0.00008 0.03488 0.35457 36 A9 -0.00817 -0.00055 0.01039 0.35882 37 A10 -0.04265 0.03216 0.00414 0.36947 38 A11 0.00793 0.00817 0.01664 0.37144 39 A12 0.01726 -0.00324 0.00097 0.37230 40 A13 -0.01798 0.04992 -0.01045 0.37261 41 A14 -0.01235 0.00970 0.03268 0.39175 42 A15 0.00593 -0.01472 0.00795 0.51187 43 A16 -0.01249 0.01469 0.000001000.00000 44 A17 -0.01065 0.03336 0.000001000.00000 45 A18 0.00049 -0.00452 0.000001000.00000 46 A19 0.01578 -0.01882 0.000001000.00000 47 A20 0.05726 -0.06321 0.000001000.00000 48 A21 0.02774 -0.08667 0.000001000.00000 49 A22 0.02771 -0.00943 0.000001000.00000 50 A23 0.04668 -0.04788 0.000001000.00000 51 A24 0.02088 -0.13160 0.000001000.00000 52 A25 0.04659 -0.03605 0.000001000.00000 53 A26 0.02790 -0.08970 0.000001000.00000 54 A27 0.02865 -0.06337 0.000001000.00000 55 A28 0.00896 -0.03051 0.000001000.00000 56 A29 0.04711 -0.07755 0.000001000.00000 57 A30 0.04694 -0.09142 0.000001000.00000 58 D1 0.12304 -0.13196 0.000001000.00000 59 D2 0.12804 -0.14311 0.000001000.00000 60 D3 0.02263 0.05961 0.000001000.00000 61 D4 0.02762 0.04846 0.000001000.00000 62 D5 0.02211 -0.01864 0.000001000.00000 63 D6 0.03158 -0.02383 0.000001000.00000 64 D7 0.01705 -0.00731 0.000001000.00000 65 D8 0.02653 -0.01250 0.000001000.00000 66 D9 -0.21345 0.17273 0.000001000.00000 67 D10 -0.11636 -0.03695 0.000001000.00000 68 D11 -0.22284 0.17784 0.000001000.00000 69 D12 -0.12574 -0.03183 0.000001000.00000 70 D13 -0.22838 0.28816 0.000001000.00000 71 D14 -0.11195 0.06480 0.000001000.00000 72 D15 -0.11749 0.08456 0.000001000.00000 73 D16 -0.00107 -0.13880 0.000001000.00000 74 D17 0.06166 -0.04333 0.000001000.00000 75 D18 0.06665 -0.05448 0.000001000.00000 76 D19 0.01053 -0.00428 0.000001000.00000 77 D20 0.01902 -0.02687 0.000001000.00000 78 D21 0.00109 0.00155 0.000001000.00000 79 D22 -0.00397 0.04100 0.000001000.00000 80 D23 0.00451 0.01841 0.000001000.00000 81 D24 -0.01342 0.04683 0.000001000.00000 82 D25 0.00361 0.05170 0.000001000.00000 83 D26 0.01210 0.02912 0.000001000.00000 84 D27 -0.00583 0.05754 0.000001000.00000 85 D28 -0.15354 0.12093 0.000001000.00000 86 D29 -0.16292 0.12604 0.000001000.00000 87 D30 0.18925 -0.12068 0.000001000.00000 88 D31 0.18772 -0.11076 0.000001000.00000 89 D32 0.18325 -0.09726 0.000001000.00000 90 D33 0.21098 -0.13807 0.000001000.00000 91 D34 0.20945 -0.12816 0.000001000.00000 92 D35 0.20498 -0.11466 0.000001000.00000 93 D36 0.20133 -0.13434 0.000001000.00000 94 D37 0.19980 -0.12443 0.000001000.00000 95 D38 0.19533 -0.11093 0.000001000.00000 96 D39 -0.11810 0.07295 0.000001000.00000 97 D40 -0.17681 0.18257 0.000001000.00000 98 D41 -0.06038 -0.04079 0.000001000.00000 99 D42 -0.16967 0.17854 0.000001000.00000 100 D43 -0.05879 -0.02506 0.000001000.00000 RFO step: Lambda0=2.512578817D-02 Lambda=-1.23018514D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02704043 RMS(Int)= 0.00062859 Iteration 2 RMS(Cart)= 0.00055323 RMS(Int)= 0.00016106 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85712 -0.04716 0.00000 -0.04462 -0.04444 2.81268 R2 3.69306 -0.00225 0.00000 0.09548 0.09563 3.78868 R3 4.03780 0.01253 0.00000 0.06950 0.06955 4.10734 R4 4.01040 0.02751 0.00000 0.07815 0.07838 4.08878 R5 2.04389 0.00367 0.00000 -0.00123 -0.00104 2.04285 R6 2.03376 0.01109 0.00000 -0.00422 -0.00422 2.02954 R7 2.52542 0.00752 0.00000 0.00458 0.00475 2.53017 R8 2.04175 0.01327 0.00000 0.00666 0.00666 2.04841 R9 5.36588 -0.00669 0.00000 0.03081 0.03070 5.39657 R10 2.83171 -0.04457 0.00000 -0.04015 -0.04005 2.79167 R11 2.04263 0.01397 0.00000 0.00667 0.00667 2.04930 R12 5.55850 -0.00222 0.00000 -0.01009 -0.01011 5.54838 R13 3.66503 -0.01250 0.00000 0.05149 0.05145 3.71648 R14 4.01976 0.02792 0.00000 0.05537 0.05535 4.07511 R15 4.01004 0.01213 0.00000 0.04885 0.04889 4.05893 R16 2.04262 0.00790 0.00000 0.00423 0.00444 2.04706 R17 2.03792 0.00705 0.00000 0.00292 0.00294 2.04086 R18 2.62482 0.03540 0.00000 0.01422 0.01436 2.63918 R19 2.05098 0.01677 0.00000 0.01077 0.01079 2.06177 R20 2.05170 0.01476 0.00000 0.01022 0.01021 2.06191 R21 6.50224 0.01498 0.00000 0.04540 0.04535 6.54759 R22 4.95702 -0.01162 0.00000 0.03265 0.03276 4.98978 R23 2.69537 0.05830 0.00000 0.07430 0.07441 2.76978 R24 2.04196 0.01539 0.00000 0.01018 0.01016 2.05212 R25 2.04504 0.01256 0.00000 0.00976 0.00969 2.05472 R26 4.96816 -0.01065 0.00000 0.05674 0.05653 5.02468 R27 6.64279 0.00952 0.00000 0.00073 0.00034 6.64313 A1 2.03715 -0.00249 0.00000 0.00137 0.00051 2.03766 A2 2.08967 -0.00164 0.00000 0.00551 0.00576 2.09543 A3 2.10350 -0.00984 0.00000 -0.01484 -0.01450 2.08900 A4 2.13822 0.01301 0.00000 0.01556 0.01567 2.15389 A5 2.05593 -0.01209 0.00000 -0.01365 -0.01371 2.04222 A6 2.08820 -0.00126 0.00000 -0.00224 -0.00232 2.08587 A7 2.15124 0.01179 0.00000 0.01263 0.01271 2.16395 A8 2.08152 -0.00064 0.00000 -0.00092 -0.00099 2.08053 A9 2.04902 -0.01163 0.00000 -0.01232 -0.01239 2.03663 A10 2.03237 -0.00384 0.00000 0.00297 0.00274 2.03512 A11 2.11546 0.00408 0.00000 0.00382 0.00385 2.11931 A12 2.11839 -0.00493 0.00000 -0.00452 -0.00439 2.11400 A13 2.04412 -0.01125 0.00000 -0.00267 -0.00276 2.04137 A14 2.09037 0.00207 0.00000 0.00168 0.00174 2.09211 A15 2.12338 0.00426 0.00000 0.00278 0.00277 2.12615 A16 2.09190 0.00302 0.00000 0.00433 0.00441 2.09631 A17 2.05752 -0.00943 0.00000 -0.00410 -0.00423 2.05329 A18 2.11329 0.00252 0.00000 0.00358 0.00347 2.11676 A19 1.92952 -0.00472 0.00000 -0.01377 -0.01405 1.91547 A20 2.04299 -0.00835 0.00000 -0.02304 -0.02312 2.01987 A21 0.98848 0.05956 0.00000 0.07214 0.07206 1.06054 A22 1.95807 -0.00108 0.00000 -0.00689 -0.00712 1.95095 A23 2.05482 -0.00446 0.00000 -0.01383 -0.01371 2.04111 A24 0.80808 0.03497 0.00000 0.01583 0.01583 0.82391 A25 1.99352 -0.00478 0.00000 -0.01049 -0.01050 1.98302 A26 1.47216 0.01700 0.00000 0.00348 0.00344 1.47560 A27 1.46678 0.00897 0.00000 0.00014 0.00017 1.46695 A28 1.98167 0.00104 0.00000 -0.00269 -0.00273 1.97894 A29 1.47088 0.00436 0.00000 -0.00927 -0.00931 1.46157 A30 1.45551 0.01303 0.00000 -0.00434 -0.00433 1.45118 D1 1.69199 -0.00748 0.00000 -0.04247 -0.04265 1.64933 D2 -1.40559 0.00161 0.00000 -0.03358 -0.03369 -1.43928 D3 -1.79117 -0.05298 0.00000 -0.07027 -0.07039 -1.86156 D4 1.39444 -0.04389 0.00000 -0.06137 -0.06143 1.33301 D5 -0.00462 -0.00401 0.00000 -0.01201 -0.01214 -0.01675 D6 -3.08761 0.00651 0.00000 0.00099 0.00100 -3.08661 D7 3.09217 -0.01352 0.00000 -0.02134 -0.02157 3.07060 D8 0.00918 -0.00300 0.00000 -0.00833 -0.00843 0.00074 D9 -1.76872 0.00776 0.00000 0.05487 0.05492 -1.71380 D10 1.56714 0.03491 0.00000 0.04253 0.04248 1.60962 D11 1.31530 -0.00226 0.00000 0.04243 0.04241 1.35771 D12 -1.63203 0.02490 0.00000 0.03009 0.02997 -1.60205 D13 2.80533 -0.02086 0.00000 0.03351 0.03352 2.83885 D14 -0.12261 -0.00110 0.00000 0.01347 0.01340 -0.10921 D15 -0.10049 0.00111 0.00000 0.02493 0.02496 -0.07554 D16 -3.02843 0.02087 0.00000 0.00490 0.00483 -3.02360 D17 -0.70091 0.01369 0.00000 0.00780 0.00756 -0.69334 D18 2.48471 0.02278 0.00000 0.01670 0.01652 2.50123 D19 0.70331 -0.01556 0.00000 -0.01938 -0.01944 0.68387 D20 2.80011 -0.01016 0.00000 -0.01913 -0.01906 2.78105 D21 -1.34903 -0.01095 0.00000 -0.01277 -0.01271 -1.36174 D22 -1.68682 0.00291 0.00000 0.01953 0.01909 -1.66774 D23 0.40997 0.00831 0.00000 0.01979 0.01947 0.42944 D24 2.54402 0.00752 0.00000 0.02615 0.02581 2.56983 D25 2.67174 -0.00717 0.00000 0.00430 0.00424 2.67598 D26 -1.51466 -0.00177 0.00000 0.00456 0.00462 -1.51003 D27 0.61939 -0.00256 0.00000 0.01092 0.01097 0.63036 D28 0.67185 -0.00567 0.00000 0.02696 0.02707 0.69892 D29 -2.52732 -0.01568 0.00000 0.01452 0.01456 -2.51276 D30 -0.53975 0.01383 0.00000 -0.01862 -0.01854 -0.55829 D31 1.50654 0.00859 0.00000 -0.02125 -0.02127 1.48527 D32 -2.63464 0.00809 0.00000 -0.01908 -0.01911 -2.65375 D33 1.89103 0.00051 0.00000 -0.03955 -0.03931 1.85172 D34 -2.34586 -0.00473 0.00000 -0.04218 -0.04204 -2.38791 D35 -0.20386 -0.00523 0.00000 -0.04001 -0.03988 -0.24374 D36 -2.50491 0.00571 0.00000 -0.03057 -0.03052 -2.53543 D37 -0.45862 0.00046 0.00000 -0.03319 -0.03325 -0.49187 D38 1.68338 -0.00003 0.00000 -0.03102 -0.03109 1.65229 D39 -0.10203 -0.00061 0.00000 0.01934 0.01925 -0.08278 D40 -1.79777 -0.00831 0.00000 0.03052 0.03048 -1.76729 D41 1.55748 0.01145 0.00000 0.01048 0.01036 1.56784 D42 -1.78211 -0.01316 0.00000 0.02232 0.02229 -1.75982 D43 1.59525 0.00881 0.00000 0.01375 0.01372 1.60898 Item Value Threshold Converged? Maximum Force 0.059557 0.000450 NO RMS Force 0.017277 0.000300 NO Maximum Displacement 0.188957 0.001800 NO RMS Displacement 0.027097 0.001200 NO Predicted change in Energy=-2.729520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434136 1.965378 1.259467 2 6 0 -1.918071 1.987498 1.146309 3 6 0 -2.644549 0.927918 0.769219 4 6 0 -2.066561 -0.380813 0.401078 5 6 0 -0.571537 -0.875684 1.579138 6 6 0 0.159355 0.219153 2.045617 7 1 0 -3.718224 1.034284 0.660020 8 1 0 -2.412295 2.933197 1.337059 9 1 0 1.111360 0.473067 1.589029 10 1 0 -0.160331 0.679041 2.977580 11 1 0 -1.352747 -1.264271 2.234180 12 1 0 -0.219777 -1.433237 0.709696 13 1 0 0.124574 2.306848 0.399313 14 1 0 0.031523 1.957085 2.227214 15 1 0 -1.943043 -0.576136 -0.657238 16 1 0 -1.937157 -1.164996 1.132285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488407 0.000000 3 C 2.490500 1.338909 0.000000 4 C 2.984335 2.487231 1.477286 0.000000 5 C 2.862290 3.193479 2.864669 1.966677 0.000000 6 C 2.004885 2.872542 3.161237 2.831814 1.396594 7 H 3.465761 2.094193 1.084443 2.190329 3.793995 8 H 2.203590 1.083969 2.097028 3.460962 4.237283 9 H 2.173513 3.415692 3.871153 3.498503 2.156704 10 H 2.163688 2.855743 3.333188 3.375703 2.131174 11 H 3.496361 3.475206 2.936079 2.156453 1.091040 12 H 3.449461 3.843991 3.384984 2.147895 1.091115 13 H 1.081029 2.198269 3.115497 3.467651 3.464834 14 H 1.073985 2.229394 3.216566 3.633525 2.967873 15 H 3.522762 3.134586 2.188394 1.083255 2.640480 16 H 3.474836 3.152583 2.238863 1.079977 1.465707 6 7 8 9 10 6 C 0.000000 7 H 4.197611 0.000000 8 H 3.805453 2.402020 0.000000 9 H 1.085937 4.950040 4.304866 0.000000 10 H 1.087313 4.260972 3.583835 1.894121 0.000000 11 H 2.126630 3.654698 4.421109 3.083243 2.398117 12 H 2.158430 4.281386 4.926101 2.485789 3.099767 13 H 2.658947 4.056413 2.776218 2.398316 3.062416 14 H 1.752064 4.167525 2.778024 1.943100 1.494408 15 H 3.515393 2.734939 4.063599 3.933944 4.238566 16 H 2.673090 2.869158 4.130723 3.490748 3.156375 11 12 13 14 15 11 H 0.000000 12 H 1.906888 0.000000 13 H 4.278097 3.768707 0.000000 14 H 3.506193 3.722943 1.863388 0.000000 15 H 3.030227 2.360673 3.701748 4.316966 0.000000 16 H 1.251225 1.788835 4.103862 3.849931 1.883927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.371221 1.474121 0.349859 2 6 0 1.433396 0.574941 -0.177982 3 6 0 1.327400 -0.759635 -0.196625 4 6 0 0.159511 -1.502542 0.319610 5 6 0 -1.532543 -0.608051 -0.132785 6 6 0 -1.431523 0.783652 -0.191374 7 1 0 2.164373 -1.352041 -0.549537 8 1 0 2.351254 1.042457 -0.515556 9 1 0 -1.781452 1.390662 0.638293 10 1 0 -1.171352 1.230782 -1.147739 11 1 0 -1.446642 -1.150388 -1.075579 12 1 0 -1.898091 -1.088564 0.776068 13 1 0 0.464651 1.784497 1.381150 14 1 0 -0.230099 2.051676 -0.327110 15 1 0 0.247211 -1.910342 1.319334 16 1 0 -0.664626 -1.773653 -0.323545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5425053 3.7701138 2.2868665 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4118482263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 13.575978 Diff= 0.924D+01 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 7.997807 Diff=-0.558D+01 RMSDP= 0.616D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 7.616543 Diff=-0.381D+00 RMSDP= 0.294D-02. It= 4 PL= 0.301D-02 DiagD=F ESCF= 7.558378 Diff=-0.582D-01 RMSDP= 0.434D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= 7.573682 Diff= 0.153D-01 RMSDP= 0.236D-03. It= 6 PL= 0.882D-03 DiagD=F ESCF= 7.573359 Diff=-0.323D-03 RMSDP= 0.294D-03. It= 7 PL= 0.181D-03 DiagD=F ESCF= 7.573042 Diff=-0.317D-03 RMSDP= 0.302D-04. It= 8 PL= 0.125D-03 DiagD=F ESCF= 7.573199 Diff= 0.157D-03 RMSDP= 0.198D-04. 3-point extrapolation. It= 9 PL= 0.880D-04 DiagD=F ESCF= 7.573197 Diff=-0.185D-05 RMSDP= 0.425D-04. It= 10 PL= 0.368D-03 DiagD=F ESCF= 7.573196 Diff=-0.117D-05 RMSDP= 0.252D-04. It= 11 PL= 0.113D-03 DiagD=F ESCF= 7.573198 Diff= 0.213D-05 RMSDP= 0.168D-04. It= 12 PL= 0.797D-04 DiagD=F ESCF= 7.573197 Diff=-0.133D-05 RMSDP= 0.381D-04. It= 13 PL= 0.605D-05 DiagD=F ESCF= 7.573193 Diff=-0.396D-05 RMSDP= 0.153D-05. It= 14 PL= 0.438D-05 DiagD=F ESCF= 7.573196 Diff= 0.281D-05 RMSDP= 0.916D-06. It= 15 PL= 0.288D-05 DiagD=F ESCF= 7.573196 Diff=-0.443D-08 RMSDP= 0.142D-05. It= 16 PL= 0.604D-06 DiagD=F ESCF= 7.573196 Diff=-0.662D-08 RMSDP= 0.955D-07. Energy= 0.278315271889 NIter= 17. Dipole moment= -0.208972 0.058243 -0.053263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042967723 -0.041095555 0.005949031 2 6 0.041855198 -0.011255336 -0.003268426 3 6 0.026234242 -0.026691604 -0.010181424 4 6 0.002878785 0.050183041 0.015657728 5 6 0.002256895 0.021160124 -0.041521591 6 6 -0.011312936 0.048125854 -0.041046459 7 1 -0.012978658 -0.003016878 -0.000211381 8 1 -0.002345667 0.011582939 0.005142138 9 1 0.022785145 -0.014828568 0.007224509 10 1 0.007891069 -0.022964011 0.031496137 11 1 0.017855594 -0.022959399 0.042838391 12 1 0.025546898 -0.019700278 0.005367465 13 1 0.005321930 -0.003572096 -0.007499663 14 1 0.001967671 0.068278125 0.016278302 15 1 0.007732374 -0.000827507 -0.004279907 16 1 -0.092720816 -0.032418853 -0.021944850 ------------------------------------------------------------------- Cartesian Forces: Max 0.092720816 RMS 0.028042148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053916587 RMS 0.014261785 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.03183 0.00646 0.00971 0.01337 0.01450 Eigenvalues --- 0.01879 0.02324 0.02956 0.03203 0.03526 Eigenvalues --- 0.03718 0.04009 0.04132 0.05096 0.05791 Eigenvalues --- 0.06759 0.07188 0.07297 0.07572 0.07930 Eigenvalues --- 0.08419 0.08660 0.09218 0.11470 0.13573 Eigenvalues --- 0.15958 0.16148 0.19739 0.23914 0.25983 Eigenvalues --- 0.30402 0.31588 0.34821 0.35464 0.35610 Eigenvalues --- 0.35986 0.36985 0.37194 0.37230 0.37685 Eigenvalues --- 0.39920 0.511581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02423 0.34801 0.13442 0.09935 -0.03730 R6 R7 R8 R9 R10 1 -0.05863 0.00536 -0.00998 0.05397 -0.01800 R11 R12 R13 R14 R15 1 -0.01193 -0.09983 0.28174 0.02896 0.09269 R16 R17 R18 R19 R20 1 -0.02215 -0.01623 -0.04889 -0.00365 0.00033 R21 R22 R23 R24 R25 1 0.11582 0.18655 -0.09060 -0.00046 0.00183 R26 R27 A1 A2 A3 1 0.21428 0.00215 0.04641 0.05020 -0.00502 A4 A5 A6 A7 A8 1 0.00182 0.00089 -0.00193 -0.00749 0.00260 A9 A10 A11 A12 A13 1 0.00593 0.03685 0.00526 -0.00411 0.05562 A14 A15 A16 A17 A18 1 0.01479 -0.01744 0.01518 0.03588 -0.00647 A19 A20 A21 A22 A23 1 -0.01053 -0.05922 -0.18289 -0.00693 -0.04349 A24 A25 A26 A27 A28 1 -0.16444 -0.03667 -0.11374 -0.08019 -0.02834 A29 A30 D1 D2 D3 1 -0.08899 -0.10737 -0.10488 -0.12198 0.15950 D4 D5 D6 D7 D8 1 0.14240 -0.01176 -0.02998 0.00583 -0.01239 D9 D10 D11 D12 D13 1 0.14721 -0.08426 0.16490 -0.06657 0.32296 D14 D15 D16 D17 D18 1 0.07016 0.07379 -0.17901 -0.05124 -0.06834 D19 D20 D21 D22 D23 1 0.00259 -0.02313 0.01141 0.00287 -0.02285 D24 D25 D26 D27 D28 1 0.01169 0.03925 0.01353 0.04807 0.11157 D29 D30 D31 D32 D33 1 0.12926 -0.11826 -0.11180 -0.09398 -0.11768 D34 D35 D36 D37 D38 1 -0.11122 -0.09340 -0.12521 -0.11874 -0.10093 D39 D40 D41 D42 D43 1 0.06806 0.19053 -0.06227 0.20049 -0.04868 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03788 -0.02423 -0.06704 -0.03183 2 R2 -0.23670 0.34801 -0.00401 0.00646 3 R3 -0.12055 0.13442 -0.00538 0.00971 4 R4 -0.11965 0.09935 -0.00049 0.01337 5 R5 0.00906 -0.03730 0.00181 0.01450 6 R6 -0.00012 -0.05863 -0.00828 0.01879 7 R7 -0.03263 0.00536 -0.00676 0.02324 8 R8 -0.00042 -0.00998 0.02276 0.02956 9 R9 -0.05989 0.05397 0.01188 0.03203 10 R10 0.01384 -0.01800 -0.03578 0.03526 11 R11 -0.00043 -0.01193 -0.01090 0.03718 12 R12 0.10289 -0.09983 -0.00576 0.04009 13 R13 -0.21546 0.28174 0.01709 0.04132 14 R14 -0.13779 0.02896 0.00975 0.05096 15 R15 -0.13461 0.09269 -0.00093 0.05791 16 R16 0.00195 -0.02215 0.00924 0.06759 17 R17 0.00045 -0.01623 -0.00165 0.07188 18 R18 0.01012 -0.04889 0.05489 0.07297 19 R19 -0.00447 -0.00365 0.01139 0.07572 20 R20 0.00290 0.00033 0.02401 0.07930 21 R21 -0.08952 0.11582 0.02538 0.08419 22 R22 -0.13094 0.18655 -0.01705 0.08660 23 R23 -0.15699 -0.09060 -0.00430 0.09218 24 R24 -0.00344 -0.00046 0.05205 0.11470 25 R25 0.00128 0.00183 0.02849 0.13573 26 R26 -0.12703 0.21428 -0.00033 0.15958 27 R27 0.09243 0.00215 -0.01370 0.16148 28 A1 -0.04193 0.04641 -0.00035 0.19739 29 A2 -0.00310 0.05020 0.00037 0.23914 30 A3 0.00999 -0.00502 -0.04712 0.25983 31 A4 0.00158 0.00182 0.02317 0.30402 32 A5 -0.00051 0.00089 0.00288 0.31588 33 A6 -0.00127 -0.00193 0.00397 0.34821 34 A7 0.01685 -0.00749 0.00362 0.35464 35 A8 -0.00955 0.00260 0.02689 0.35610 36 A9 -0.00782 0.00593 0.01266 0.35986 37 A10 -0.04307 0.03685 0.00021 0.36985 38 A11 0.00828 0.00526 0.01060 0.37194 39 A12 0.01895 -0.00411 0.00032 0.37230 40 A13 -0.01688 0.05562 0.00032 0.37685 41 A14 -0.01166 0.01479 0.02999 0.39920 42 A15 0.00578 -0.01744 0.00672 0.51158 43 A16 -0.01200 0.01518 0.000001000.00000 44 A17 -0.00937 0.03588 0.000001000.00000 45 A18 0.00138 -0.00647 0.000001000.00000 46 A19 0.01750 -0.01053 0.000001000.00000 47 A20 0.06239 -0.05922 0.000001000.00000 48 A21 0.01859 -0.18289 0.000001000.00000 49 A22 0.02982 -0.00693 0.000001000.00000 50 A23 0.05013 -0.04349 0.000001000.00000 51 A24 0.01211 -0.16444 0.000001000.00000 52 A25 0.04624 -0.03667 0.000001000.00000 53 A26 0.02683 -0.11374 0.000001000.00000 54 A27 0.02669 -0.08019 0.000001000.00000 55 A28 0.00930 -0.02834 0.000001000.00000 56 A29 0.04585 -0.08899 0.000001000.00000 57 A30 0.04495 -0.10737 0.000001000.00000 58 D1 0.13279 -0.10488 0.000001000.00000 59 D2 0.13724 -0.12198 0.000001000.00000 60 D3 0.03309 0.15950 0.000001000.00000 61 D4 0.03754 0.14240 0.000001000.00000 62 D5 0.02120 -0.01176 0.000001000.00000 63 D6 0.03050 -0.02998 0.000001000.00000 64 D7 0.01667 0.00583 0.000001000.00000 65 D8 0.02597 -0.01239 0.000001000.00000 66 D9 -0.21814 0.14721 0.000001000.00000 67 D10 -0.12329 -0.08426 0.000001000.00000 68 D11 -0.22732 0.16490 0.000001000.00000 69 D12 -0.13248 -0.06657 0.000001000.00000 70 D13 -0.22065 0.32296 0.000001000.00000 71 D14 -0.10719 0.07016 0.000001000.00000 72 D15 -0.11337 0.07379 0.000001000.00000 73 D16 0.00009 -0.17901 0.000001000.00000 74 D17 0.06262 -0.05124 0.000001000.00000 75 D18 0.06707 -0.06834 0.000001000.00000 76 D19 0.00914 0.00259 0.000001000.00000 77 D20 0.01715 -0.02313 0.000001000.00000 78 D21 -0.00051 0.01141 0.000001000.00000 79 D22 -0.00811 0.00287 0.000001000.00000 80 D23 -0.00010 -0.02285 0.000001000.00000 81 D24 -0.01776 0.01169 0.000001000.00000 82 D25 0.00030 0.03925 0.000001000.00000 83 D26 0.00830 0.01353 0.000001000.00000 84 D27 -0.00935 0.04807 0.000001000.00000 85 D28 -0.15157 0.11157 0.000001000.00000 86 D29 -0.16075 0.12926 0.000001000.00000 87 D30 0.18355 -0.11826 0.000001000.00000 88 D31 0.18228 -0.11180 0.000001000.00000 89 D32 0.17836 -0.09398 0.000001000.00000 90 D33 0.20825 -0.11768 0.000001000.00000 91 D34 0.20697 -0.11122 0.000001000.00000 92 D35 0.20306 -0.09340 0.000001000.00000 93 D36 0.19675 -0.12521 0.000001000.00000 94 D37 0.19547 -0.11874 0.000001000.00000 95 D38 0.19156 -0.10093 0.000001000.00000 96 D39 -0.11265 0.06806 0.000001000.00000 97 D40 -0.17029 0.19053 0.000001000.00000 98 D41 -0.05683 -0.06227 0.000001000.00000 99 D42 -0.16301 0.20049 0.000001000.00000 100 D43 -0.05573 -0.04868 0.000001000.00000 RFO step: Lambda0=5.298832540D-02 Lambda=-8.29199315D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.02122794 RMS(Int)= 0.00044432 Iteration 2 RMS(Cart)= 0.00032433 RMS(Int)= 0.00016024 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81268 -0.03358 0.00000 -0.03066 -0.03058 2.78210 R2 3.78868 -0.00686 0.00000 0.10243 0.10250 3.89119 R3 4.10734 0.00777 0.00000 0.05897 0.05899 4.16633 R4 4.08878 0.01946 0.00000 0.05977 0.05996 4.14874 R5 2.04285 0.00782 0.00000 0.00386 0.00397 2.04682 R6 2.02954 0.01499 0.00000 0.00084 0.00084 2.03037 R7 2.53017 0.00492 0.00000 0.00300 0.00312 2.53329 R8 2.04841 0.01208 0.00000 0.00766 0.00766 2.05606 R9 5.39657 -0.00483 0.00000 0.02446 0.02444 5.42101 R10 2.79167 -0.03125 0.00000 -0.02665 -0.02648 2.76518 R11 2.04930 0.01258 0.00000 0.00728 0.00728 2.05658 R12 5.54838 -0.00010 0.00000 -0.02215 -0.02231 5.52608 R13 3.71648 -0.01168 0.00000 0.07634 0.07629 3.79277 R14 4.07511 0.02279 0.00000 0.04899 0.04898 4.12409 R15 4.05893 0.00994 0.00000 0.05371 0.05379 4.11272 R16 2.04706 0.00789 0.00000 0.00406 0.00426 2.05132 R17 2.04086 0.00699 0.00000 0.00306 0.00309 2.04395 R18 2.63918 0.02629 0.00000 0.00269 0.00284 2.64202 R19 2.06177 0.01158 0.00000 0.00535 0.00539 2.06716 R20 2.06191 0.00992 0.00000 0.00517 0.00513 2.06704 R21 6.54759 0.01026 0.00000 0.04800 0.04802 6.59561 R22 4.98978 -0.01022 0.00000 0.04982 0.04994 5.03972 R23 2.76978 0.05392 0.00000 0.07084 0.07103 2.84082 R24 2.05212 0.01037 0.00000 0.00453 0.00452 2.05665 R25 2.05472 0.00818 0.00000 0.00435 0.00428 2.05901 R26 5.02468 -0.00961 0.00000 0.06244 0.06227 5.08695 R27 6.64313 0.00686 0.00000 0.00189 0.00148 6.64462 A1 2.03766 -0.00232 0.00000 0.01055 0.00981 2.04747 A2 2.09543 -0.00220 0.00000 0.01111 0.01129 2.10672 A3 2.08900 -0.00755 0.00000 -0.01052 -0.01050 2.07850 A4 2.15389 0.01023 0.00000 0.01285 0.01276 2.16665 A5 2.04222 -0.00879 0.00000 -0.00803 -0.00798 2.03424 A6 2.08587 -0.00176 0.00000 -0.00493 -0.00490 2.08098 A7 2.16395 0.00956 0.00000 0.00880 0.00870 2.17265 A8 2.08053 -0.00136 0.00000 -0.00262 -0.00257 2.07796 A9 2.03663 -0.00865 0.00000 -0.00632 -0.00627 2.03035 A10 2.03512 -0.00232 0.00000 0.00960 0.00925 2.04436 A11 2.11931 0.00277 0.00000 0.00340 0.00330 2.12261 A12 2.11400 -0.00451 0.00000 -0.00773 -0.00775 2.10625 A13 2.04137 -0.00991 0.00000 0.00262 0.00238 2.04375 A14 2.09211 0.00103 0.00000 0.00162 0.00155 2.09366 A15 2.12615 0.00419 0.00000 0.00244 0.00226 2.12842 A16 2.09631 0.00215 0.00000 0.00567 0.00560 2.10191 A17 2.05329 -0.00772 0.00000 0.00231 0.00199 2.05528 A18 2.11676 0.00206 0.00000 -0.00057 -0.00099 2.11577 A19 1.91547 -0.00409 0.00000 -0.01260 -0.01271 1.90276 A20 2.01987 -0.00646 0.00000 -0.02573 -0.02556 1.99431 A21 1.06054 0.04735 0.00000 0.01349 0.01354 1.07408 A22 1.95095 -0.00229 0.00000 -0.01081 -0.01104 1.93991 A23 2.04111 -0.00386 0.00000 -0.01785 -0.01763 2.02348 A24 0.82391 0.03233 0.00000 0.00356 0.00356 0.82746 A25 1.98302 -0.00243 0.00000 -0.01002 -0.01005 1.97297 A26 1.47560 0.01497 0.00000 -0.01026 -0.01024 1.46537 A27 1.46695 0.00848 0.00000 -0.00762 -0.00756 1.45939 A28 1.97894 0.00130 0.00000 -0.00406 -0.00415 1.97479 A29 1.46157 0.00509 0.00000 -0.01687 -0.01686 1.44471 A30 1.45118 0.01174 0.00000 -0.01624 -0.01615 1.43503 D1 1.64933 -0.00607 0.00000 -0.04584 -0.04613 1.60320 D2 -1.43928 0.00112 0.00000 -0.04318 -0.04338 -1.48266 D3 -1.86156 -0.04267 0.00000 -0.01584 -0.01587 -1.87743 D4 1.33301 -0.03548 0.00000 -0.01318 -0.01313 1.31989 D5 -0.01675 -0.00264 0.00000 -0.00634 -0.00641 -0.02316 D6 -3.08661 0.00554 0.00000 -0.00364 -0.00365 -3.09026 D7 3.07060 -0.01019 0.00000 -0.00913 -0.00929 3.06131 D8 0.00074 -0.00201 0.00000 -0.00644 -0.00654 -0.00580 D9 -1.71380 0.00591 0.00000 0.06042 0.06051 -1.65329 D10 1.60962 0.03118 0.00000 0.02910 0.02896 1.63858 D11 1.35771 -0.00183 0.00000 0.05791 0.05794 1.41565 D12 -1.60205 0.02344 0.00000 0.02659 0.02639 -1.57566 D13 2.83885 -0.02078 0.00000 0.06334 0.06335 2.90221 D14 -0.10921 -0.00102 0.00000 0.02129 0.02116 -0.08804 D15 -0.07554 0.00099 0.00000 0.03136 0.03137 -0.04417 D16 -3.02360 0.02075 0.00000 -0.01070 -0.01082 -3.03442 D17 -0.69334 0.01020 0.00000 -0.00454 -0.00474 -0.69809 D18 2.50123 0.01738 0.00000 -0.00188 -0.00200 2.49923 D19 0.68387 -0.01211 0.00000 -0.01540 -0.01551 0.66837 D20 2.78105 -0.00737 0.00000 -0.01705 -0.01707 2.76398 D21 -1.36174 -0.00877 0.00000 -0.01068 -0.01062 -1.37237 D22 -1.66774 0.00190 0.00000 0.00729 0.00692 -1.66081 D23 0.42944 0.00664 0.00000 0.00564 0.00536 0.43480 D24 2.56983 0.00524 0.00000 0.01201 0.01181 2.58164 D25 2.67598 -0.00605 0.00000 0.00506 0.00493 2.68091 D26 -1.51003 -0.00131 0.00000 0.00341 0.00336 -1.50667 D27 0.63036 -0.00271 0.00000 0.00977 0.00981 0.64017 D28 0.69892 -0.00575 0.00000 0.02983 0.02991 0.72883 D29 -2.51276 -0.01349 0.00000 0.02731 0.02735 -2.48541 D30 -0.55829 0.01123 0.00000 -0.02980 -0.02978 -0.58807 D31 1.48527 0.00669 0.00000 -0.03264 -0.03268 1.45259 D32 -2.65375 0.00666 0.00000 -0.02686 -0.02693 -2.68068 D33 1.85172 0.00022 0.00000 -0.04810 -0.04786 1.80386 D34 -2.38791 -0.00432 0.00000 -0.05094 -0.05076 -2.43866 D35 -0.24374 -0.00435 0.00000 -0.04516 -0.04501 -0.28875 D36 -2.53543 0.00436 0.00000 -0.04360 -0.04357 -2.57900 D37 -0.49187 -0.00019 0.00000 -0.04644 -0.04647 -0.53835 D38 1.65229 -0.00022 0.00000 -0.04066 -0.04073 1.61156 D39 -0.08278 -0.00037 0.00000 0.02548 0.02534 -0.05744 D40 -1.76729 -0.00868 0.00000 0.04647 0.04641 -1.72088 D41 1.56784 0.01108 0.00000 0.00441 0.00422 1.57206 D42 -1.75982 -0.01246 0.00000 0.04236 0.04228 -1.71754 D43 1.60898 0.00931 0.00000 0.01037 0.01029 1.61927 Item Value Threshold Converged? Maximum Force 0.053917 0.000450 NO RMS Force 0.014262 0.000300 NO Maximum Displacement 0.079448 0.001800 NO RMS Displacement 0.021274 0.001200 NO Predicted change in Energy=-7.604348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446942 1.989390 1.253979 2 6 0 -1.915459 1.985124 1.149674 3 6 0 -2.639779 0.922254 0.771832 4 6 0 -2.074078 -0.370451 0.384456 5 6 0 -0.567222 -0.895494 1.601809 6 6 0 0.173869 0.198511 2.058558 7 1 0 -3.719025 1.024923 0.676550 8 1 0 -2.419873 2.928586 1.347754 9 1 0 1.113630 0.466394 1.579443 10 1 0 -0.143258 0.674728 2.985829 11 1 0 -1.370407 -1.258647 2.249584 12 1 0 -0.224039 -1.462800 0.731833 13 1 0 0.112374 2.302888 0.381021 14 1 0 0.034847 1.999127 2.214280 15 1 0 -1.910332 -0.541734 -0.674875 16 1 0 -1.955922 -1.174470 1.098236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472223 0.000000 3 C 2.485916 1.340558 0.000000 4 C 2.995412 2.481824 1.463272 0.000000 5 C 2.908266 3.212496 2.878986 2.007046 0.000000 6 C 2.059127 2.895401 3.177433 2.860000 1.398099 7 H 3.459790 2.097303 1.088298 2.176750 3.804993 8 H 2.187085 1.088021 2.098907 3.454151 4.256812 9 H 2.204728 3.415643 3.866279 3.505679 2.163447 10 H 2.195420 2.868676 3.345993 3.404057 2.135616 11 H 3.520478 3.468275 2.924275 2.182372 1.093892 12 H 3.498562 3.863117 3.394979 2.176360 1.093832 13 H 1.083130 2.191782 3.103744 3.453596 3.490247 14 H 1.074427 2.221999 3.223963 3.662065 3.019345 15 H 3.502654 3.116732 2.183647 1.085510 2.666905 16 H 3.508745 3.160272 2.229451 1.081614 1.503297 6 7 8 9 10 6 C 0.000000 7 H 4.212781 0.000000 8 H 3.832238 2.400467 0.000000 9 H 1.088331 4.947901 4.312970 0.000000 10 H 1.089579 4.271009 3.598075 1.897655 0.000000 11 H 2.131804 3.633887 4.409943 3.097628 2.405388 12 H 2.162980 4.290309 4.948264 2.495914 3.107418 13 H 2.691898 4.049709 2.781788 2.410693 3.082415 14 H 1.812677 4.171959 2.764130 1.978904 1.543063 15 H 3.516179 2.748115 4.048924 3.904180 4.243005 16 H 2.709853 2.850208 4.136735 3.513708 3.204417 11 12 13 14 15 11 H 0.000000 12 H 1.912958 0.000000 13 H 4.286572 3.796926 0.000000 14 H 3.548110 3.774866 1.859871 0.000000 15 H 3.059076 2.381339 3.646661 4.311255 0.000000 16 H 1.294417 1.793545 4.109046 3.909020 1.883177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.431298 1.474195 0.350430 2 6 0 1.441214 0.547366 -0.186693 3 6 0 1.305062 -0.786150 -0.203788 4 6 0 0.150443 -1.507964 0.331939 5 6 0 -1.565984 -0.581729 -0.141560 6 6 0 -1.442238 0.810140 -0.187060 7 1 0 2.125152 -1.396470 -0.577089 8 1 0 2.369348 0.991266 -0.540683 9 1 0 -1.750802 1.418983 0.660621 10 1 0 -1.168146 1.264404 -1.138743 11 1 0 -1.462346 -1.122360 -1.086852 12 1 0 -1.936350 -1.067808 0.765647 13 1 0 0.521162 1.757994 1.391848 14 1 0 -0.158767 2.084431 -0.308227 15 1 0 0.225863 -1.876452 1.350203 16 1 0 -0.683882 -1.789140 -0.296337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089627 3.7117629 2.2637723 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8915225559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 13.278794 Diff= 0.894D+01 RMSDP= 0.243D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 7.777517 Diff=-0.550D+01 RMSDP= 0.606D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 7.404842 Diff=-0.373D+00 RMSDP= 0.283D-02. It= 4 PL= 0.280D-02 DiagD=F ESCF= 7.350248 Diff=-0.546D-01 RMSDP= 0.432D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= 7.364414 Diff= 0.142D-01 RMSDP= 0.247D-03. It= 6 PL= 0.940D-03 DiagD=F ESCF= 7.364086 Diff=-0.328D-03 RMSDP= 0.324D-03. It= 7 PL= 0.186D-03 DiagD=F ESCF= 7.363725 Diff=-0.361D-03 RMSDP= 0.403D-04. It= 8 PL= 0.129D-03 DiagD=F ESCF= 7.363895 Diff= 0.170D-03 RMSDP= 0.273D-04. 3-point extrapolation. It= 9 PL= 0.927D-04 DiagD=F ESCF= 7.363892 Diff=-0.345D-05 RMSDP= 0.615D-04. It= 10 PL= 0.388D-03 DiagD=F ESCF= 7.363890 Diff=-0.196D-05 RMSDP= 0.342D-04. It= 11 PL= 0.115D-03 DiagD=F ESCF= 7.363894 Diff= 0.364D-05 RMSDP= 0.232D-04. It= 12 PL= 0.830D-04 DiagD=F ESCF= 7.363891 Diff=-0.247D-05 RMSDP= 0.552D-04. It= 13 PL= 0.829D-05 DiagD=F ESCF= 7.363883 Diff=-0.809D-05 RMSDP= 0.215D-05. It= 14 PL= 0.570D-05 DiagD=F ESCF= 7.363889 Diff= 0.588D-05 RMSDP= 0.130D-05. It= 15 PL= 0.343D-05 DiagD=F ESCF= 7.363889 Diff=-0.825D-08 RMSDP= 0.206D-05. It= 16 PL= 0.762D-06 DiagD=F ESCF= 7.363889 Diff=-0.131D-07 RMSDP= 0.139D-06. It= 17 PL= 0.516D-06 DiagD=F ESCF= 7.363889 Diff= 0.741D-08 RMSDP= 0.931D-07. Energy= 0.270623230898 NIter= 18. Dipole moment= -0.170664 0.055876 -0.038857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032167276 -0.040126802 0.005701225 2 6 0.032337013 -0.007296897 -0.004117939 3 6 0.020178270 -0.019108055 -0.009825278 4 6 0.006383005 0.039525365 0.013857153 5 6 0.004132214 0.024058433 -0.034860243 6 6 -0.014135791 0.041553742 -0.038338442 7 1 -0.011012017 -0.002446851 0.000927336 8 1 -0.002583118 0.009281273 0.005447463 9 1 0.019143564 -0.013608410 0.007436838 10 1 0.008738805 -0.020784244 0.026893496 11 1 0.017444871 -0.020450098 0.038227103 12 1 0.022690166 -0.017704554 0.007243824 13 1 0.004553174 -0.003934247 -0.006593982 14 1 0.001523464 0.060534655 0.014366466 15 1 0.007500799 -0.000440787 -0.002837288 16 1 -0.084727143 -0.029052522 -0.023527733 ------------------------------------------------------------------- Cartesian Forces: Max 0.084727143 RMS 0.024753809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049921925 RMS 0.012416667 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- -0.02370 0.00643 0.00962 0.01338 0.01448 Eigenvalues --- 0.01905 0.02340 0.02955 0.03191 0.03403 Eigenvalues --- 0.03697 0.04047 0.04101 0.05133 0.05805 Eigenvalues --- 0.06683 0.06887 0.07214 0.07564 0.07866 Eigenvalues --- 0.08331 0.08559 0.09192 0.10975 0.13391 Eigenvalues --- 0.15956 0.16156 0.19713 0.24028 0.26204 Eigenvalues --- 0.30672 0.31863 0.35012 0.35643 0.35731 Eigenvalues --- 0.36124 0.36961 0.37189 0.37230 0.37702 Eigenvalues --- 0.40273 0.511241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02003 0.35535 0.13302 0.10230 -0.03169 R6 R7 R8 R9 R10 1 -0.04832 0.00703 -0.00560 0.05271 -0.01040 R11 R12 R13 R14 R15 1 -0.00769 -0.09891 0.28944 0.03187 0.09768 R16 R17 R18 R19 R20 1 -0.01858 -0.01379 -0.05340 -0.00608 -0.00273 R21 R22 R23 R24 R25 1 0.12335 0.19255 -0.04919 -0.00277 -0.00065 R26 R27 A1 A2 A3 1 0.21991 0.01022 0.04550 0.04995 -0.01165 A4 A5 A6 A7 A8 1 0.00482 0.00260 -0.00637 -0.00331 -0.00232 A9 A10 A11 A12 A13 1 0.00704 0.03888 0.00456 -0.01306 0.05120 A14 A15 A16 A17 A18 1 0.01145 -0.01765 0.01399 0.03294 -0.01210 A19 A20 A21 A22 A23 1 -0.01653 -0.06162 -0.17382 -0.01483 -0.04547 A24 A25 A26 A27 A28 1 -0.14794 -0.03201 -0.11457 -0.08022 -0.02445 A29 A30 D1 D2 D3 1 -0.09223 -0.10812 -0.11301 -0.13498 0.15649 D4 D5 D6 D7 D8 1 0.13452 -0.00919 -0.03314 0.01362 -0.01034 D9 D10 D11 D12 D13 1 0.14936 -0.07722 0.17238 -0.05421 0.32318 D14 D15 D16 D17 D18 1 0.06839 0.07513 -0.17966 -0.04877 -0.07074 D19 D20 D21 D22 D23 1 -0.00202 -0.02800 0.00800 0.00460 -0.02139 D24 D25 D26 D27 D28 1 0.01462 0.04064 0.01465 0.05065 0.10357 D29 D30 D31 D32 D33 1 0.12658 -0.11095 -0.10670 -0.08556 -0.11672 D34 D35 D36 D37 D38 1 -0.11247 -0.09133 -0.12758 -0.12333 -0.10219 D39 D40 D41 D42 D43 1 0.06557 0.19009 -0.06470 0.19865 -0.04940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03895 -0.02003 -0.05718 -0.02370 2 R2 -0.24052 0.35535 -0.00716 0.00643 3 R3 -0.12709 0.13302 -0.00907 0.00962 4 R4 -0.12788 0.10230 -0.00085 0.01338 5 R5 0.00922 -0.03169 0.00233 0.01448 6 R6 -0.00004 -0.04832 -0.00924 0.01905 7 R7 -0.03477 0.00703 -0.00672 0.02340 8 R8 -0.00018 -0.00560 0.02880 0.02955 9 R9 -0.06171 0.05271 0.01673 0.03191 10 R10 0.01486 -0.01040 -0.03805 0.03403 11 R11 -0.00018 -0.00769 0.00581 0.03697 12 R12 0.09503 -0.09891 -0.00926 0.04047 13 R13 -0.21896 0.28944 0.01396 0.04101 14 R14 -0.14362 0.03187 0.01060 0.05133 15 R15 -0.14258 0.09768 -0.00091 0.05805 16 R16 0.00233 -0.01858 0.02407 0.06683 17 R17 0.00045 -0.01379 0.05477 0.06887 18 R18 0.00934 -0.05340 -0.00372 0.07214 19 R19 -0.00383 -0.00608 0.00290 0.07564 20 R20 0.00321 -0.00273 -0.01095 0.07866 21 R21 -0.08011 0.12335 0.01988 0.08331 22 R22 -0.12700 0.19255 -0.00593 0.08559 23 R23 -0.18224 -0.04919 -0.00184 0.09192 24 R24 -0.00309 -0.00277 0.04005 0.10975 25 R25 0.00176 -0.00065 0.01839 0.13391 26 R26 -0.12168 0.21991 -0.00023 0.15956 27 R27 0.09914 0.01022 -0.01014 0.16156 28 A1 -0.04073 0.04550 0.00057 0.19713 29 A2 -0.00275 0.04995 -0.00121 0.24028 30 A3 0.01226 -0.01165 -0.03599 0.26204 31 A4 0.00249 0.00482 0.01647 0.30672 32 A5 -0.00122 0.00260 0.00349 0.31863 33 A6 -0.00148 -0.00637 0.00275 0.35012 34 A7 0.01678 -0.00331 0.00396 0.35643 35 A8 -0.00934 -0.00232 0.01927 0.35731 36 A9 -0.00800 0.00704 0.01064 0.36124 37 A10 -0.04308 0.03888 -0.00014 0.36961 38 A11 0.00917 0.00456 0.00822 0.37189 39 A12 0.02141 -0.01306 0.00022 0.37230 40 A13 -0.01524 0.05120 0.00053 0.37702 41 A14 -0.01012 0.01145 0.02257 0.40273 42 A15 0.00662 -0.01765 0.00530 0.51124 43 A16 -0.01077 0.01399 0.000001000.00000 44 A17 -0.00758 0.03294 0.000001000.00000 45 A18 0.00336 -0.01210 0.000001000.00000 46 A19 0.01915 -0.01653 0.000001000.00000 47 A20 0.06688 -0.06162 0.000001000.00000 48 A21 0.00939 -0.17382 0.000001000.00000 49 A22 0.03198 -0.01483 0.000001000.00000 50 A23 0.05406 -0.04547 0.000001000.00000 51 A24 0.00177 -0.14794 0.000001000.00000 52 A25 0.04623 -0.03201 0.000001000.00000 53 A26 0.02526 -0.11457 0.000001000.00000 54 A27 0.02419 -0.08022 0.000001000.00000 55 A28 0.00989 -0.02445 0.000001000.00000 56 A29 0.04396 -0.09223 0.000001000.00000 57 A30 0.04228 -0.10812 0.000001000.00000 58 D1 0.14309 -0.11301 0.000001000.00000 59 D2 0.14756 -0.13498 0.000001000.00000 60 D3 0.04394 0.15649 0.000001000.00000 61 D4 0.04841 0.13452 0.000001000.00000 62 D5 0.02001 -0.00919 0.000001000.00000 63 D6 0.02982 -0.03314 0.000001000.00000 64 D7 0.01545 0.01362 0.000001000.00000 65 D8 0.02526 -0.01034 0.000001000.00000 66 D9 -0.22280 0.14936 0.000001000.00000 67 D10 -0.13084 -0.07722 0.000001000.00000 68 D11 -0.23246 0.17238 0.000001000.00000 69 D12 -0.14050 -0.05421 0.000001000.00000 70 D13 -0.21134 0.32318 0.000001000.00000 71 D14 -0.10152 0.06839 0.000001000.00000 72 D15 -0.10798 0.07513 0.000001000.00000 73 D16 0.00183 -0.17966 0.000001000.00000 74 D17 0.06415 -0.04877 0.000001000.00000 75 D18 0.06862 -0.07074 0.000001000.00000 76 D19 0.00690 -0.00202 0.000001000.00000 77 D20 0.01463 -0.02800 0.000001000.00000 78 D21 -0.00281 0.00800 0.000001000.00000 79 D22 -0.01372 0.00460 0.000001000.00000 80 D23 -0.00599 -0.02139 0.000001000.00000 81 D24 -0.02343 0.01462 0.000001000.00000 82 D25 -0.00344 0.04064 0.000001000.00000 83 D26 0.00429 0.01465 0.000001000.00000 84 D27 -0.01315 0.05065 0.000001000.00000 85 D28 -0.14835 0.10357 0.000001000.00000 86 D29 -0.15800 0.12658 0.000001000.00000 87 D30 0.17708 -0.11095 0.000001000.00000 88 D31 0.17565 -0.10670 0.000001000.00000 89 D32 0.17249 -0.08556 0.000001000.00000 90 D33 0.20506 -0.11672 0.000001000.00000 91 D34 0.20362 -0.11247 0.000001000.00000 92 D35 0.20046 -0.09133 0.000001000.00000 93 D36 0.19128 -0.12758 0.000001000.00000 94 D37 0.18984 -0.12333 0.000001000.00000 95 D38 0.18668 -0.10219 0.000001000.00000 96 D39 -0.10599 0.06557 0.000001000.00000 97 D40 -0.16225 0.19009 0.000001000.00000 98 D41 -0.05243 -0.06470 0.000001000.00000 99 D42 -0.15508 0.19865 0.000001000.00000 100 D43 -0.05172 -0.04940 0.000001000.00000 RFO step: Lambda0=4.654473130D-02 Lambda=-7.61886490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.02105402 RMS(Int)= 0.00041647 Iteration 2 RMS(Cart)= 0.00030939 RMS(Int)= 0.00016099 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78210 -0.02517 0.00000 -0.02212 -0.02198 2.76012 R2 3.89119 -0.00671 0.00000 0.10106 0.10111 3.99230 R3 4.16633 0.00611 0.00000 0.05567 0.05573 4.22206 R4 4.14874 0.01598 0.00000 0.05734 0.05757 4.20631 R5 2.04682 0.00747 0.00000 0.00524 0.00536 2.05218 R6 2.03037 0.01407 0.00000 0.00445 0.00445 2.03482 R7 2.53329 0.00436 0.00000 0.00389 0.00401 2.53730 R8 2.05606 0.01024 0.00000 0.00828 0.00828 2.06435 R9 5.42101 -0.00351 0.00000 0.02448 0.02439 5.44540 R10 2.76518 -0.02300 0.00000 -0.01655 -0.01635 2.74883 R11 2.05658 0.01061 0.00000 0.00781 0.00781 2.06439 R12 5.52608 0.00105 0.00000 -0.01877 -0.01896 5.50712 R13 3.79277 -0.01027 0.00000 0.07623 0.07617 3.86894 R14 4.12409 0.01958 0.00000 0.04770 0.04777 4.17186 R15 4.11272 0.00856 0.00000 0.05338 0.05346 4.16619 R16 2.05132 0.00701 0.00000 0.00479 0.00498 2.05630 R17 2.04395 0.00600 0.00000 0.00333 0.00336 2.04732 R18 2.64202 0.01930 0.00000 -0.00332 -0.00323 2.63880 R19 2.06716 0.00846 0.00000 0.00222 0.00223 2.06939 R20 2.06704 0.00711 0.00000 0.00204 0.00201 2.06905 R21 6.59561 0.00776 0.00000 0.04699 0.04700 6.64261 R22 5.03972 -0.00876 0.00000 0.04992 0.04995 5.08967 R23 2.84082 0.04992 0.00000 0.08714 0.08734 2.92816 R24 2.05665 0.00761 0.00000 0.00198 0.00196 2.05860 R25 2.05901 0.00594 0.00000 0.00203 0.00197 2.06098 R26 5.08695 -0.00832 0.00000 0.06200 0.06182 5.14877 R27 6.64462 0.00485 0.00000 0.00306 0.00275 6.64736 A1 2.04747 -0.00204 0.00000 0.00985 0.00907 2.05654 A2 2.10672 -0.00177 0.00000 0.01160 0.01181 2.11853 A3 2.07850 -0.00582 0.00000 -0.01151 -0.01147 2.06703 A4 2.16665 0.00875 0.00000 0.01291 0.01283 2.17949 A5 2.03424 -0.00698 0.00000 -0.00558 -0.00554 2.02870 A6 2.08098 -0.00204 0.00000 -0.00725 -0.00722 2.07376 A7 2.17265 0.00832 0.00000 0.00974 0.00965 2.18230 A8 2.07796 -0.00176 0.00000 -0.00537 -0.00532 2.07264 A9 2.03035 -0.00695 0.00000 -0.00425 -0.00421 2.02614 A10 2.04436 -0.00164 0.00000 0.01034 0.00988 2.05424 A11 2.12261 0.00242 0.00000 0.00413 0.00421 2.12682 A12 2.10625 -0.00382 0.00000 -0.01083 -0.01079 2.09547 A13 2.04375 -0.00870 0.00000 0.00182 0.00163 2.04538 A14 2.09366 0.00071 0.00000 0.00053 0.00052 2.09418 A15 2.12842 0.00413 0.00000 0.00263 0.00247 2.13089 A16 2.10191 0.00188 0.00000 0.00551 0.00546 2.10737 A17 2.05528 -0.00638 0.00000 0.00275 0.00247 2.05775 A18 2.11577 0.00192 0.00000 -0.00276 -0.00318 2.11259 A19 1.90276 -0.00434 0.00000 -0.01512 -0.01522 1.88753 A20 1.99431 -0.00521 0.00000 -0.02506 -0.02490 1.96941 A21 1.07408 0.04156 0.00000 0.01593 0.01599 1.09007 A22 1.93991 -0.00309 0.00000 -0.01435 -0.01450 1.92540 A23 2.02348 -0.00315 0.00000 -0.01768 -0.01751 2.00597 A24 0.82746 0.02973 0.00000 0.01150 0.01150 0.83897 A25 1.97297 -0.00090 0.00000 -0.00662 -0.00669 1.96628 A26 1.46537 0.01325 0.00000 -0.01020 -0.01015 1.45521 A27 1.45939 0.00771 0.00000 -0.00711 -0.00708 1.45231 A28 1.97479 0.00193 0.00000 -0.00180 -0.00189 1.97290 A29 1.44471 0.00477 0.00000 -0.01741 -0.01740 1.42731 A30 1.43503 0.01025 0.00000 -0.01641 -0.01632 1.41871 D1 1.60320 -0.00515 0.00000 -0.04704 -0.04730 1.55590 D2 -1.48266 0.00079 0.00000 -0.04855 -0.04873 -1.53139 D3 -1.87743 -0.03754 0.00000 -0.01704 -0.01707 -1.89450 D4 1.31989 -0.03160 0.00000 -0.01855 -0.01850 1.30139 D5 -0.02316 -0.00211 0.00000 -0.00456 -0.00464 -0.02780 D6 -3.09026 0.00463 0.00000 -0.00642 -0.00643 -3.09670 D7 3.06131 -0.00834 0.00000 -0.00294 -0.00311 3.05820 D8 -0.00580 -0.00159 0.00000 -0.00480 -0.00490 -0.01070 D9 -1.65329 0.00500 0.00000 0.05866 0.05878 -1.59451 D10 1.63858 0.02814 0.00000 0.03237 0.03224 1.67081 D11 1.41565 -0.00140 0.00000 0.06042 0.06047 1.47612 D12 -1.57566 0.02174 0.00000 0.03413 0.03392 -1.54174 D13 2.90221 -0.01987 0.00000 0.05952 0.05955 2.96176 D14 -0.08804 -0.00110 0.00000 0.01942 0.01933 -0.06872 D15 -0.04417 0.00113 0.00000 0.03151 0.03153 -0.01264 D16 -3.03442 0.01990 0.00000 -0.00859 -0.00869 -3.04311 D17 -0.69809 0.00868 0.00000 -0.00449 -0.00472 -0.70281 D18 2.49923 0.01462 0.00000 -0.00600 -0.00615 2.49308 D19 0.66837 -0.01023 0.00000 -0.01541 -0.01548 0.65289 D20 2.76398 -0.00597 0.00000 -0.01690 -0.01689 2.74708 D21 -1.37237 -0.00761 0.00000 -0.01156 -0.01147 -1.38384 D22 -1.66081 0.00149 0.00000 0.00753 0.00715 -1.65366 D23 0.43480 0.00575 0.00000 0.00603 0.00574 0.44054 D24 2.58164 0.00411 0.00000 0.01138 0.01116 2.59280 D25 2.68091 -0.00516 0.00000 0.00645 0.00633 2.68723 D26 -1.50667 -0.00090 0.00000 0.00496 0.00491 -1.50176 D27 0.64017 -0.00254 0.00000 0.01030 0.01034 0.65051 D28 0.72883 -0.00532 0.00000 0.02570 0.02581 0.75464 D29 -2.48541 -0.01172 0.00000 0.02745 0.02749 -2.45791 D30 -0.58807 0.00963 0.00000 -0.02671 -0.02669 -0.61475 D31 1.45259 0.00566 0.00000 -0.02968 -0.02973 1.42286 D32 -2.68068 0.00566 0.00000 -0.02349 -0.02356 -2.70425 D33 1.80386 0.00015 0.00000 -0.04609 -0.04581 1.75805 D34 -2.43866 -0.00382 0.00000 -0.04906 -0.04885 -2.48752 D35 -0.28875 -0.00381 0.00000 -0.04287 -0.04269 -0.33144 D36 -2.57900 0.00338 0.00000 -0.04443 -0.04436 -2.62337 D37 -0.53835 -0.00059 0.00000 -0.04740 -0.04740 -0.58575 D38 1.61156 -0.00058 0.00000 -0.04121 -0.04124 1.57032 D39 -0.05744 -0.00020 0.00000 0.02395 0.02386 -0.03358 D40 -1.72088 -0.00832 0.00000 0.04430 0.04429 -1.67659 D41 1.57206 0.01044 0.00000 0.00420 0.00407 1.57613 D42 -1.71754 -0.01174 0.00000 0.03917 0.03912 -1.67842 D43 1.61927 0.00925 0.00000 0.01116 0.01110 1.63037 Item Value Threshold Converged? Maximum Force 0.049922 0.000450 NO RMS Force 0.012417 0.000300 NO Maximum Displacement 0.083301 0.001800 NO RMS Displacement 0.021094 0.001200 NO Predicted change in Energy=-7.385128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456552 2.014661 1.248830 2 6 0 -1.913636 1.984348 1.152335 3 6 0 -2.635893 0.918051 0.772676 4 6 0 -2.081869 -0.364059 0.366266 5 6 0 -0.562569 -0.912809 1.624144 6 6 0 0.186864 0.177699 2.070295 7 1 0 -3.720847 1.019008 0.694671 8 1 0 -2.431134 2.923281 1.361975 9 1 0 1.113571 0.458177 1.571032 10 1 0 -0.126843 0.669845 2.991619 11 1 0 -1.384543 -1.250512 2.264070 12 1 0 -0.226545 -1.489348 0.756111 13 1 0 0.104341 2.300115 0.363821 14 1 0 0.041760 2.043208 2.202943 15 1 0 -1.878163 -0.514440 -0.692013 16 1 0 -1.979557 -1.188896 1.061189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460590 0.000000 3 C 2.485720 1.342679 0.000000 4 C 3.013118 2.482181 1.454619 0.000000 5 C 2.953334 3.231332 2.894084 2.047354 0.000000 6 C 2.112632 2.918686 3.193727 2.888661 1.396391 7 H 3.457461 2.099369 1.092429 2.169555 3.817140 8 H 2.176549 1.092404 2.100035 3.452539 4.275027 9 H 2.234220 3.415917 3.861002 3.512602 2.166072 10 H 2.225882 2.881582 3.358667 3.432719 2.136501 11 H 3.543054 3.461245 2.914241 2.207651 1.095075 12 H 3.545948 3.881988 3.405995 2.204650 1.094893 13 H 1.085968 2.189451 3.096151 3.446352 3.515119 14 H 1.076783 2.220544 3.237510 3.698394 3.072175 15 H 3.490587 3.105934 2.184377 1.088148 2.693338 16 H 3.552116 3.175237 2.225588 1.083393 1.549515 6 7 8 9 10 6 C 0.000000 7 H 4.227333 0.000000 8 H 3.859255 2.394768 0.000000 9 H 1.089366 4.945112 4.322658 0.000000 10 H 1.090623 4.279573 3.611575 1.897762 0.000000 11 H 2.132288 3.615529 4.396553 3.104914 2.408091 12 H 2.162645 4.301833 4.969766 2.500572 3.109590 13 H 2.724612 4.047562 2.795225 2.422527 3.101056 14 H 1.875839 4.181038 2.756258 2.015047 1.592660 15 H 3.517632 2.769447 4.042594 3.875284 4.247210 16 H 2.753045 2.835712 4.147818 3.541218 3.257917 11 12 13 14 15 11 H 0.000000 12 H 1.916231 0.000000 13 H 4.293562 3.824056 0.000000 14 H 3.589800 3.826782 1.858033 0.000000 15 H 3.086080 2.403196 3.600949 4.313750 0.000000 16 H 1.343414 1.804548 4.123366 3.979424 1.881193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.487850 1.475969 0.351741 2 6 0 1.449358 0.521964 -0.194796 3 6 0 1.285018 -0.810536 -0.209706 4 6 0 0.140606 -1.517064 0.344419 5 6 0 -1.597110 -0.554423 -0.150879 6 6 0 -1.452567 0.834095 -0.183043 7 1 0 2.089118 -1.434788 -0.606107 8 1 0 2.385754 0.941261 -0.569896 9 1 0 -1.721900 1.442156 0.679765 10 1 0 -1.164746 1.295468 -1.128427 11 1 0 -1.476482 -1.092156 -1.097178 12 1 0 -1.973753 -1.044629 0.752796 13 1 0 0.571558 1.734169 1.403241 14 1 0 -0.090290 2.119243 -0.289675 15 1 0 0.202917 -1.847779 1.379219 16 1 0 -0.701109 -1.812975 -0.270148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4665253 3.6525958 2.2380071 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.3205885182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 13.039229 Diff= 0.870D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 7.572579 Diff=-0.547D+01 RMSDP= 0.605D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 7.201449 Diff=-0.371D+00 RMSDP= 0.282D-02. It= 4 PL= 0.267D-02 DiagD=F ESCF= 7.147252 Diff=-0.542D-01 RMSDP= 0.469D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= 7.161048 Diff= 0.138D-01 RMSDP= 0.286D-03. It= 6 PL= 0.973D-03 DiagD=F ESCF= 7.160630 Diff=-0.418D-03 RMSDP= 0.406D-03. It= 7 PL= 0.223D-03 DiagD=F ESCF= 7.160088 Diff=-0.542D-03 RMSDP= 0.618D-04. It= 8 PL= 0.150D-03 DiagD=F ESCF= 7.160332 Diff= 0.244D-03 RMSDP= 0.440D-04. 3-point extrapolation. It= 9 PL= 0.109D-03 DiagD=F ESCF= 7.160323 Diff=-0.883D-05 RMSDP= 0.107D-03. It= 10 PL= 0.453D-03 DiagD=F ESCF= 7.160319 Diff=-0.429D-05 RMSDP= 0.531D-04. It= 11 PL= 0.132D-03 DiagD=F ESCF= 7.160327 Diff= 0.823D-05 RMSDP= 0.374D-04. It= 12 PL= 0.941D-04 DiagD=F ESCF= 7.160320 Diff=-0.636D-05 RMSDP= 0.967D-04. It= 13 PL= 0.864D-05 DiagD=F ESCF= 7.160296 Diff=-0.245D-04 RMSDP= 0.228D-05. It= 14 PL= 0.613D-05 DiagD=F ESCF= 7.160314 Diff= 0.179D-04 RMSDP= 0.134D-05. It= 15 PL= 0.350D-05 DiagD=F ESCF= 7.160314 Diff=-0.862D-08 RMSDP= 0.203D-05. It= 16 PL= 0.974D-06 DiagD=F ESCF= 7.160314 Diff=-0.129D-07 RMSDP= 0.193D-06. It= 17 PL= 0.658D-06 DiagD=F ESCF= 7.160314 Diff= 0.670D-08 RMSDP= 0.132D-06. It= 18 PL= 0.462D-06 DiagD=F ESCF= 7.160314 Diff=-0.882D-10 RMSDP= 0.291D-06. It= 19 PL= 0.676D-07 DiagD=F ESCF= 7.160314 Diff=-0.236D-09 RMSDP= 0.164D-07. Energy= 0.263141842616 NIter= 20. Dipole moment= -0.132945 0.049010 -0.026939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024164491 -0.038742895 0.005376896 2 6 0.025812795 -0.004152634 -0.004770875 3 6 0.015845701 -0.014863699 -0.010145800 4 6 0.008832042 0.032749838 0.012927897 5 6 0.004906422 0.025665237 -0.029357906 6 6 -0.016069358 0.036321734 -0.035397482 7 1 -0.008713329 -0.002349653 0.002120955 8 1 -0.002286451 0.006765164 0.005859612 9 1 0.016666918 -0.012182728 0.007165846 10 1 0.009013151 -0.018160760 0.023281869 11 1 0.016256187 -0.018459320 0.034122858 12 1 0.019896472 -0.016223526 0.007943382 13 1 0.003377248 -0.004698767 -0.005235274 14 1 0.000283614 0.053456328 0.011701486 15 1 0.007279205 0.000321378 -0.001058070 16 1 -0.076936124 -0.025445695 -0.024535396 ------------------------------------------------------------------- Cartesian Forces: Max 0.076936124 RMS 0.022107561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045560113 RMS 0.010887825 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.02378 0.00638 0.00959 0.01337 0.01445 Eigenvalues --- 0.01942 0.02358 0.03020 0.03198 0.03330 Eigenvalues --- 0.03691 0.04048 0.04118 0.05152 0.05823 Eigenvalues --- 0.06639 0.06819 0.07243 0.07565 0.07858 Eigenvalues --- 0.08249 0.08498 0.09147 0.10703 0.13352 Eigenvalues --- 0.15959 0.16165 0.19691 0.24152 0.26202 Eigenvalues --- 0.30903 0.32148 0.35195 0.35812 0.35835 Eigenvalues --- 0.36252 0.36963 0.37192 0.37230 0.37722 Eigenvalues --- 0.40468 0.511061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02944 0.35328 0.12491 0.09616 -0.03370 R6 R7 R8 R9 R10 1 -0.04820 0.00552 -0.00675 0.03407 -0.02321 R11 R12 R13 R14 R15 1 -0.00903 -0.11580 0.28984 0.02632 0.08990 R16 R17 R18 R19 R20 1 -0.01963 -0.01503 -0.05686 -0.00585 -0.00251 R21 R22 R23 R24 R25 1 0.11331 0.19049 -0.02475 -0.00122 0.00059 R26 R27 A1 A2 A3 1 0.21385 0.00139 0.04639 0.04164 -0.01308 A4 A5 A6 A7 A8 1 0.00388 0.00340 -0.00617 -0.00314 -0.00228 A9 A10 A11 A12 A13 1 0.00688 0.03970 -0.00121 -0.01477 0.05306 A14 A15 A16 A17 A18 1 0.01022 -0.02336 0.01141 0.03392 -0.01917 A19 A20 A21 A22 A23 1 -0.01921 -0.06216 -0.16948 -0.01778 -0.04584 A24 A25 A26 A27 A28 1 -0.13668 -0.03338 -0.11730 -0.08453 -0.02528 A29 A30 D1 D2 D3 1 -0.09555 -0.11023 -0.12043 -0.14454 0.15124 D4 D5 D6 D7 D8 1 0.12713 -0.00927 -0.03468 0.01570 -0.00970 D9 D10 D11 D12 D13 1 0.15547 -0.06303 0.17994 -0.03856 0.32921 D14 D15 D16 D17 D18 1 0.06608 0.07159 -0.19155 -0.05369 -0.07780 D19 D20 D21 D22 D23 1 0.00135 -0.02715 0.00951 0.00597 -0.02254 D24 D25 D26 D27 D28 1 0.01413 0.03866 0.01015 0.04681 0.10675 D29 D30 D31 D32 D33 1 0.13122 -0.11185 -0.10485 -0.08471 -0.11754 D34 D35 D36 D37 D38 1 -0.11054 -0.09040 -0.12637 -0.11937 -0.09922 D39 D40 D41 D42 D43 1 0.06249 0.19287 -0.07026 0.19883 -0.05879 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03927 -0.02944 -0.04974 -0.02378 2 R2 -0.24295 0.35328 -0.00996 0.00638 3 R3 -0.13310 0.12491 -0.00992 0.00959 4 R4 -0.13541 0.09616 -0.00213 0.01337 5 R5 0.00933 -0.03370 0.00162 0.01445 6 R6 0.00007 -0.04820 -0.00924 0.01942 7 R7 -0.03704 0.00552 -0.00582 0.02358 8 R8 0.00022 -0.00675 0.01849 0.03020 9 R9 -0.06280 0.03407 0.01300 0.03198 10 R10 0.01540 -0.02321 -0.04269 0.03330 11 R11 0.00022 -0.00903 0.00573 0.03691 12 R12 0.08688 -0.11580 -0.01387 0.04048 13 R13 -0.22169 0.28984 0.00803 0.04118 14 R14 -0.14919 0.02632 0.01265 0.05152 15 R15 -0.14981 0.08990 0.00048 0.05823 16 R16 0.00279 -0.01963 0.02434 0.06639 17 R17 0.00050 -0.01503 0.04741 0.06819 18 R18 0.00898 -0.05686 -0.00267 0.07243 19 R19 -0.00299 -0.00585 0.00144 0.07565 20 R20 0.00358 -0.00251 -0.00789 0.07858 21 R21 -0.06973 0.11331 0.01706 0.08249 22 R22 -0.12175 0.19049 -0.00150 0.08498 23 R23 -0.20658 -0.02475 -0.00008 0.09147 24 R24 -0.00256 -0.00122 0.03288 0.10703 25 R25 0.00225 0.00059 0.01595 0.13352 26 R26 -0.11519 0.21385 -0.00018 0.15959 27 R27 0.10566 0.00139 -0.00837 0.16165 28 A1 -0.03908 0.04639 0.00063 0.19691 29 A2 -0.00233 0.04164 -0.00102 0.24152 30 A3 0.01394 -0.01308 -0.02961 0.26202 31 A4 0.00349 0.00388 0.01154 0.30903 32 A5 -0.00200 0.00340 0.00269 0.32148 33 A6 -0.00170 -0.00617 0.00188 0.35195 34 A7 0.01682 -0.00314 0.01036 0.35812 35 A8 -0.00911 -0.00228 0.01040 0.35835 36 A9 -0.00829 0.00688 0.00844 0.36252 37 A10 -0.04246 0.03970 -0.00033 0.36963 38 A11 0.00940 -0.00121 0.00606 0.37192 39 A12 0.02329 -0.01477 0.00018 0.37230 40 A13 -0.01379 0.05306 -0.00013 0.37722 41 A14 -0.00895 0.01022 0.01736 0.40468 42 A15 0.00741 -0.02336 0.00407 0.51106 43 A16 -0.00961 0.01141 0.000001000.00000 44 A17 -0.00602 0.03392 0.000001000.00000 45 A18 0.00515 -0.01917 0.000001000.00000 46 A19 0.02067 -0.01921 0.000001000.00000 47 A20 0.07108 -0.06216 0.000001000.00000 48 A21 0.00043 -0.16948 0.000001000.00000 49 A22 0.03364 -0.01778 0.000001000.00000 50 A23 0.05821 -0.04584 0.000001000.00000 51 A24 -0.00852 -0.13668 0.000001000.00000 52 A25 0.04622 -0.03338 0.000001000.00000 53 A26 0.02355 -0.11730 0.000001000.00000 54 A27 0.02183 -0.08453 0.000001000.00000 55 A28 0.01035 -0.02528 0.000001000.00000 56 A29 0.04183 -0.09555 0.000001000.00000 57 A30 0.03949 -0.11023 0.000001000.00000 58 D1 0.15292 -0.12043 0.000001000.00000 59 D2 0.15746 -0.14454 0.000001000.00000 60 D3 0.05474 0.15124 0.000001000.00000 61 D4 0.05928 0.12713 0.000001000.00000 62 D5 0.01887 -0.00927 0.000001000.00000 63 D6 0.02908 -0.03468 0.000001000.00000 64 D7 0.01422 0.01570 0.000001000.00000 65 D8 0.02443 -0.00970 0.000001000.00000 66 D9 -0.22734 0.15547 0.000001000.00000 67 D10 -0.13837 -0.06303 0.000001000.00000 68 D11 -0.23737 0.17994 0.000001000.00000 69 D12 -0.14841 -0.03856 0.000001000.00000 70 D13 -0.20139 0.32921 0.000001000.00000 71 D14 -0.09591 0.06608 0.000001000.00000 72 D15 -0.10227 0.07159 0.000001000.00000 73 D16 0.00321 -0.19155 0.000001000.00000 74 D17 0.06586 -0.05369 0.000001000.00000 75 D18 0.07040 -0.07780 0.000001000.00000 76 D19 0.00409 0.00135 0.000001000.00000 77 D20 0.01149 -0.02715 0.000001000.00000 78 D21 -0.00556 0.00951 0.000001000.00000 79 D22 -0.01909 0.00597 0.000001000.00000 80 D23 -0.01169 -0.02254 0.000001000.00000 81 D24 -0.02874 0.01413 0.000001000.00000 82 D25 -0.00717 0.03866 0.000001000.00000 83 D26 0.00022 0.01015 0.000001000.00000 84 D27 -0.01682 0.04681 0.000001000.00000 85 D28 -0.14504 0.10675 0.000001000.00000 86 D29 -0.15507 0.13122 0.000001000.00000 87 D30 0.17051 -0.11185 0.000001000.00000 88 D31 0.16886 -0.10485 0.000001000.00000 89 D32 0.16656 -0.08471 0.000001000.00000 90 D33 0.20126 -0.11754 0.000001000.00000 91 D34 0.19962 -0.11054 0.000001000.00000 92 D35 0.19731 -0.09040 0.000001000.00000 93 D36 0.18531 -0.12637 0.000001000.00000 94 D37 0.18366 -0.11937 0.000001000.00000 95 D38 0.18136 -0.09922 0.000001000.00000 96 D39 -0.09940 0.06249 0.000001000.00000 97 D40 -0.15387 0.19287 0.000001000.00000 98 D41 -0.04840 -0.07026 0.000001000.00000 99 D42 -0.14692 0.19883 0.000001000.00000 100 D43 -0.04780 -0.05879 0.000001000.00000 RFO step: Lambda0=3.924738913D-02 Lambda=-6.72044181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02161709 RMS(Int)= 0.00044753 Iteration 2 RMS(Cart)= 0.00034879 RMS(Int)= 0.00015508 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76012 -0.02017 0.00000 -0.02304 -0.02293 2.73719 R2 3.99230 -0.00664 0.00000 0.09651 0.09653 4.08883 R3 4.22206 0.00492 0.00000 0.05100 0.05105 4.27311 R4 4.20631 0.01332 0.00000 0.05252 0.05273 4.25903 R5 2.05218 0.00658 0.00000 0.00404 0.00414 2.05632 R6 2.03482 0.01192 0.00000 0.00363 0.00363 2.03845 R7 2.53730 0.00318 0.00000 0.00267 0.00279 2.54008 R8 2.06435 0.00802 0.00000 0.00670 0.00670 2.07105 R9 5.44540 -0.00285 0.00000 0.01675 0.01668 5.46208 R10 2.74883 -0.01890 0.00000 -0.01983 -0.01965 2.72918 R11 2.06439 0.00829 0.00000 0.00610 0.00610 2.07049 R12 5.50712 0.00132 0.00000 -0.02403 -0.02420 5.48291 R13 3.86894 -0.00911 0.00000 0.07386 0.07379 3.94273 R14 4.17186 0.01718 0.00000 0.04510 0.04517 4.21703 R15 4.16619 0.00749 0.00000 0.04937 0.04944 4.21563 R16 2.05630 0.00589 0.00000 0.00375 0.00391 2.06021 R17 2.04732 0.00474 0.00000 0.00223 0.00226 2.04958 R18 2.63880 0.01471 0.00000 -0.00677 -0.00672 2.63208 R19 2.06939 0.00648 0.00000 0.00126 0.00126 2.07065 R20 2.06905 0.00545 0.00000 0.00134 0.00131 2.07036 R21 6.64261 0.00537 0.00000 0.03829 0.03831 6.68092 R22 5.08967 -0.00766 0.00000 0.04706 0.04708 5.13675 R23 2.92816 0.04556 0.00000 0.09774 0.09792 3.02607 R24 2.05860 0.00602 0.00000 0.00189 0.00187 2.06047 R25 2.06098 0.00471 0.00000 0.00200 0.00195 2.06292 R26 5.14877 -0.00743 0.00000 0.05719 0.05704 5.20581 R27 6.64736 0.00295 0.00000 -0.00361 -0.00388 6.64348 A1 2.05654 -0.00209 0.00000 0.00999 0.00926 2.06580 A2 2.11853 -0.00137 0.00000 0.00844 0.00865 2.12718 A3 2.06703 -0.00420 0.00000 -0.00995 -0.00989 2.05714 A4 2.17949 0.00747 0.00000 0.01145 0.01135 2.19083 A5 2.02870 -0.00568 0.00000 -0.00412 -0.00406 2.02464 A6 2.07376 -0.00201 0.00000 -0.00713 -0.00709 2.06667 A7 2.18230 0.00726 0.00000 0.00884 0.00872 2.19101 A8 2.07264 -0.00181 0.00000 -0.00530 -0.00524 2.06739 A9 2.02614 -0.00575 0.00000 -0.00327 -0.00321 2.02292 A10 2.05424 -0.00159 0.00000 0.01023 0.00980 2.06405 A11 2.12682 0.00236 0.00000 0.00248 0.00263 2.12945 A12 2.09547 -0.00305 0.00000 -0.01051 -0.01040 2.08506 A13 2.04538 -0.00737 0.00000 0.00398 0.00379 2.04917 A14 2.09418 0.00062 0.00000 0.00018 0.00016 2.09434 A15 2.13089 0.00369 0.00000 0.00023 0.00007 2.13096 A16 2.10737 0.00174 0.00000 0.00471 0.00465 2.11202 A17 2.05775 -0.00507 0.00000 0.00523 0.00493 2.06268 A18 2.11259 0.00161 0.00000 -0.00583 -0.00624 2.10635 A19 1.88753 -0.00411 0.00000 -0.01590 -0.01599 1.87155 A20 1.96941 -0.00399 0.00000 -0.02414 -0.02398 1.94543 A21 1.09007 0.03608 0.00000 0.01617 0.01621 1.10628 A22 1.92540 -0.00310 0.00000 -0.01521 -0.01539 1.91002 A23 2.00597 -0.00243 0.00000 -0.01721 -0.01704 1.98893 A24 0.83897 0.02694 0.00000 0.01742 0.01743 0.85639 A25 1.96628 -0.00033 0.00000 -0.00686 -0.00693 1.95934 A26 1.45521 0.01185 0.00000 -0.01032 -0.01026 1.44495 A27 1.45231 0.00698 0.00000 -0.00807 -0.00803 1.44428 A28 1.97290 0.00183 0.00000 -0.00259 -0.00268 1.97022 A29 1.42731 0.00447 0.00000 -0.01775 -0.01772 1.40959 A30 1.41871 0.00905 0.00000 -0.01686 -0.01676 1.40196 D1 1.55590 -0.00437 0.00000 -0.04951 -0.04977 1.50613 D2 -1.53139 0.00051 0.00000 -0.05387 -0.05404 -1.58543 D3 -1.89450 -0.03312 0.00000 -0.02026 -0.02030 -1.91480 D4 1.30139 -0.02824 0.00000 -0.02462 -0.02457 1.27682 D5 -0.02780 -0.00163 0.00000 -0.00385 -0.00391 -0.03171 D6 -3.09670 0.00387 0.00000 -0.00836 -0.00834 -3.10504 D7 3.05820 -0.00672 0.00000 0.00072 0.00056 3.05876 D8 -0.01070 -0.00122 0.00000 -0.00380 -0.00388 -0.01458 D9 -1.59451 0.00424 0.00000 0.06023 0.06036 -1.53415 D10 1.67081 0.02559 0.00000 0.04058 0.04047 1.71128 D11 1.47612 -0.00100 0.00000 0.06454 0.06460 1.54073 D12 -1.54174 0.02036 0.00000 0.04489 0.04471 -1.49703 D13 2.96176 -0.01848 0.00000 0.05868 0.05871 3.02047 D14 -0.06872 -0.00117 0.00000 0.01741 0.01732 -0.05140 D15 -0.01264 0.00114 0.00000 0.03001 0.03002 0.01738 D16 -3.04311 0.01845 0.00000 -0.01126 -0.01137 -3.05449 D17 -0.70281 0.00701 0.00000 -0.00867 -0.00889 -0.71170 D18 2.49308 0.01189 0.00000 -0.01303 -0.01316 2.47992 D19 0.65289 -0.00852 0.00000 -0.01179 -0.01187 0.64102 D20 2.74708 -0.00466 0.00000 -0.01409 -0.01409 2.73299 D21 -1.38384 -0.00669 0.00000 -0.01064 -0.01056 -1.39440 D22 -1.65366 0.00117 0.00000 0.00823 0.00786 -1.64580 D23 0.44054 0.00503 0.00000 0.00593 0.00564 0.44618 D24 2.59280 0.00300 0.00000 0.00937 0.00917 2.60197 D25 2.68723 -0.00454 0.00000 0.00615 0.00603 2.69326 D26 -1.50176 -0.00068 0.00000 0.00385 0.00381 -1.49795 D27 0.65051 -0.00271 0.00000 0.00730 0.00733 0.65784 D28 0.75464 -0.00455 0.00000 0.02768 0.02780 0.78243 D29 -2.45791 -0.00979 0.00000 0.03199 0.03204 -2.42588 D30 -0.61475 0.00809 0.00000 -0.02826 -0.02823 -0.64298 D31 1.42286 0.00489 0.00000 -0.02870 -0.02875 1.39412 D32 -2.70425 0.00457 0.00000 -0.02443 -0.02450 -2.72875 D33 1.75805 -0.00002 0.00000 -0.04637 -0.04608 1.71197 D34 -2.48752 -0.00321 0.00000 -0.04681 -0.04660 -2.53412 D35 -0.33144 -0.00353 0.00000 -0.04254 -0.04236 -0.37380 D36 -2.62337 0.00269 0.00000 -0.04384 -0.04377 -2.66714 D37 -0.58575 -0.00050 0.00000 -0.04428 -0.04428 -0.63003 D38 1.57032 -0.00082 0.00000 -0.04001 -0.04004 1.53028 D39 -0.03358 -0.00008 0.00000 0.02255 0.02247 -0.01111 D40 -1.67659 -0.00765 0.00000 0.04423 0.04420 -1.63238 D41 1.57613 0.00966 0.00000 0.00296 0.00281 1.57893 D42 -1.67842 -0.01091 0.00000 0.03700 0.03698 -1.64144 D43 1.63037 0.00871 0.00000 0.00833 0.00828 1.63865 Item Value Threshold Converged? Maximum Force 0.045560 0.000450 NO RMS Force 0.010888 0.000300 NO Maximum Displacement 0.081471 0.001800 NO RMS Displacement 0.021664 0.001200 NO Predicted change in Energy=-7.153382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465865 2.037314 1.241146 2 6 0 -1.910704 1.982355 1.154828 3 6 0 -2.630232 0.913037 0.773274 4 6 0 -2.087118 -0.355648 0.347549 5 6 0 -0.558677 -0.927820 1.647379 6 6 0 0.197946 0.157636 2.082469 7 1 0 -3.720052 1.010525 0.716262 8 1 0 -2.441338 2.914308 1.380662 9 1 0 1.111511 0.449555 1.563760 10 1 0 -0.111376 0.668554 2.996245 11 1 0 -1.399036 -1.241543 2.276687 12 1 0 -0.229841 -1.512753 0.781334 13 1 0 0.096144 2.293115 0.345157 14 1 0 0.046757 2.086321 2.188994 15 1 0 -1.842882 -0.484832 -0.707077 16 1 0 -2.006853 -1.201793 1.021295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448457 0.000000 3 C 2.483422 1.344153 0.000000 4 C 3.025433 2.479734 1.444222 0.000000 5 C 2.994272 3.246491 2.905883 2.086401 0.000000 6 C 2.163715 2.938796 3.206745 2.914605 1.392837 7 H 3.452467 2.100127 1.095656 2.160753 3.823409 8 H 2.165889 1.095952 2.099926 3.447523 4.286899 9 H 2.261233 3.413280 3.852314 3.515501 2.166490 10 H 2.253784 2.890411 3.368384 3.459500 2.137271 11 H 3.562872 3.451651 2.901432 2.231555 1.095743 12 H 3.587494 3.896226 3.412681 2.230815 1.095588 13 H 1.088157 2.186224 3.085616 3.432577 3.535392 14 H 1.078702 2.216294 3.247634 3.729283 3.121689 15 H 3.471738 3.091650 2.182978 1.090218 2.718250 16 H 3.593716 3.188397 2.218697 1.084590 1.601330 6 7 8 9 10 6 C 0.000000 7 H 4.236112 0.000000 8 H 3.880412 2.387661 0.000000 9 H 1.090356 4.937301 4.327964 0.000000 10 H 1.091652 4.282267 3.616939 1.896160 0.000000 11 H 2.132082 3.590801 4.377254 3.109810 2.413359 12 H 2.160128 4.307289 4.984856 2.502412 3.110943 13 H 2.754794 4.043032 2.810155 2.432011 3.116173 14 H 1.937532 4.185107 2.744009 2.050273 1.639123 15 H 3.515580 2.790296 4.033728 3.841642 4.247706 16 H 2.799156 2.814684 4.154541 3.570071 3.315337 11 12 13 14 15 11 H 0.000000 12 H 1.917460 0.000000 13 H 4.296531 3.844626 0.000000 14 H 3.629419 3.874448 1.856054 0.000000 15 H 3.110057 2.423610 3.547395 4.309151 0.000000 16 H 1.395361 1.819903 4.134506 4.048769 1.878347 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.538565 1.475320 0.354436 2 6 0 1.453804 0.501020 -0.203332 3 6 0 1.265690 -0.829849 -0.215538 4 6 0 0.136035 -1.523213 0.357961 5 6 0 -1.624199 -0.530379 -0.160623 6 6 0 -1.463736 0.853053 -0.179641 7 1 0 2.052457 -1.464399 -0.638393 8 1 0 2.393103 0.898591 -0.604287 9 1 0 -1.696440 1.457655 0.697389 10 1 0 -1.161925 1.324242 -1.116976 11 1 0 -1.485590 -1.067288 -1.105699 12 1 0 -2.004749 -1.025333 0.739664 13 1 0 0.613861 1.707453 1.414874 14 1 0 -0.026419 2.149175 -0.270314 15 1 0 0.187449 -1.814212 1.407366 16 1 0 -0.708699 -1.841600 -0.243195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337943 3.6005643 2.2178815 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.8723400209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.700D+00 DiagD=T ESCF= 12.800487 Diff= 0.846D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 7.372902 Diff=-0.543D+01 RMSDP= 0.604D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 7.003539 Diff=-0.369D+00 RMSDP= 0.284D-02. It= 4 PL= 0.264D-02 DiagD=F ESCF= 6.949196 Diff=-0.543D-01 RMSDP= 0.551D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= 6.962479 Diff= 0.133D-01 RMSDP= 0.367D-03. It= 6 PL= 0.982D-03 DiagD=F ESCF= 6.961825 Diff=-0.655D-03 RMSDP= 0.574D-03. It= 7 PL= 0.279D-03 DiagD=F ESCF= 6.960776 Diff=-0.105D-02 RMSDP= 0.106D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 6.961218 Diff= 0.441D-03 RMSDP= 0.794D-04. 3-point extrapolation. It= 9 PL= 0.142D-03 DiagD=F ESCF= 6.961189 Diff=-0.285D-04 RMSDP= 0.211D-03. It= 10 PL= 0.597D-03 DiagD=F ESCF= 6.961178 Diff=-0.115D-04 RMSDP= 0.921D-04. It= 11 PL= 0.166D-03 DiagD=F ESCF= 6.961201 Diff= 0.230D-04 RMSDP= 0.679D-04. It= 12 PL= 0.122D-03 DiagD=F ESCF= 6.961180 Diff=-0.209D-04 RMSDP= 0.195D-03. It= 13 PL= 0.773D-05 DiagD=F ESCF= 6.961081 Diff=-0.991D-04 RMSDP= 0.236D-05. It= 14 PL= 0.531D-05 DiagD=F ESCF= 6.961154 Diff= 0.730D-04 RMSDP= 0.168D-05. It= 15 PL= 0.279D-05 DiagD=F ESCF= 6.961154 Diff=-0.132D-07 RMSDP= 0.235D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= 6.961154 Diff=-0.177D-07 RMSDP= 0.437D-06. It= 17 PL= 0.996D-06 DiagD=F ESCF= 6.961154 Diff= 0.705D-08 RMSDP= 0.317D-06. 3-point extrapolation. It= 18 PL= 0.698D-06 DiagD=F ESCF= 6.961154 Diff=-0.444D-09 RMSDP= 0.808D-06. It= 19 PL= 0.293D-05 DiagD=F ESCF= 6.961154 Diff=-0.196D-09 RMSDP= 0.372D-06. It= 20 PL= 0.838D-06 DiagD=F ESCF= 6.961154 Diff= 0.396D-09 RMSDP= 0.270D-06. It= 21 PL= 0.614D-06 DiagD=F ESCF= 6.961154 Diff=-0.338D-09 RMSDP= 0.723D-06. It= 22 PL= 0.823D-07 DiagD=F ESCF= 6.961154 Diff=-0.136D-08 RMSDP= 0.273D-07. Energy= 0.255822693906 NIter= 23. Dipole moment= -0.101330 0.037882 -0.017441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016985312 -0.036124784 0.004697332 2 6 0.020531225 0.000007845 -0.005275399 3 6 0.010650428 -0.011372769 -0.010902198 4 6 0.010799141 0.025711223 0.011236700 5 6 0.006267500 0.026724102 -0.023977728 6 6 -0.017438768 0.030636400 -0.032390839 7 1 -0.007156354 -0.002338698 0.003655327 8 1 -0.002181911 0.004702103 0.006777546 9 1 0.014559864 -0.010842868 0.006826258 10 1 0.008952639 -0.015794552 0.020085850 11 1 0.014882008 -0.016709136 0.030328511 12 1 0.017134904 -0.014827912 0.008165580 13 1 0.002621373 -0.005823009 -0.004264074 14 1 -0.000578202 0.047501380 0.009664524 15 1 0.007573935 0.000950883 0.000345742 16 1 -0.069632470 -0.022400208 -0.024973132 ------------------------------------------------------------------- Cartesian Forces: Max 0.069632470 RMS 0.019708840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041516224 RMS 0.009519020 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.02413 0.00579 0.00938 0.01332 0.01441 Eigenvalues --- 0.01965 0.02368 0.03047 0.03196 0.03210 Eigenvalues --- 0.03686 0.04039 0.04157 0.05157 0.05837 Eigenvalues --- 0.06607 0.06729 0.07269 0.07557 0.07843 Eigenvalues --- 0.08181 0.08441 0.09107 0.10429 0.13288 Eigenvalues --- 0.15965 0.16172 0.19660 0.24263 0.26366 Eigenvalues --- 0.31138 0.32421 0.35367 0.35917 0.35990 Eigenvalues --- 0.36372 0.36985 0.37193 0.37230 0.37744 Eigenvalues --- 0.40649 0.509771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02860 0.35588 0.12249 0.09712 -0.03312 R6 R7 R8 R9 R10 1 -0.04460 0.01297 -0.00587 0.02294 -0.01913 R11 R12 R13 R14 R15 1 -0.00778 -0.11837 0.29193 0.02531 0.08506 R16 R17 R18 R19 R20 1 -0.01860 -0.01318 -0.06224 -0.00595 -0.00239 R21 R22 R23 R24 R25 1 0.10012 0.18581 0.00611 -0.00030 0.00072 R26 R27 A1 A2 A3 1 0.20616 -0.00830 0.04862 0.03172 -0.01455 A4 A5 A6 A7 A8 1 0.00112 0.00614 -0.00588 -0.00434 -0.00340 A9 A10 A11 A12 A13 1 0.00955 0.04311 -0.00770 -0.01629 0.05517 A14 A15 A16 A17 A18 1 0.00844 -0.03011 0.00776 0.03477 -0.02619 A19 A20 A21 A22 A23 1 -0.02361 -0.06799 -0.15450 -0.02271 -0.05020 A24 A25 A26 A27 A28 1 -0.12245 -0.03295 -0.11840 -0.08798 -0.02326 A29 A30 D1 D2 D3 1 -0.09784 -0.11054 -0.13575 -0.16882 0.13386 D4 D5 D6 D7 D8 1 0.10079 -0.00969 -0.04333 0.02442 -0.00922 D9 D10 D11 D12 D13 1 0.16723 -0.04583 0.19967 -0.01338 0.32753 D14 D15 D16 D17 D18 1 0.06228 0.06518 -0.20007 -0.05862 -0.09169 D19 D20 D21 D22 D23 1 0.00860 -0.02273 0.01408 0.01468 -0.01665 D24 D25 D26 D27 D28 1 0.02016 0.04008 0.00876 0.04557 0.11014 D29 D30 D31 D32 D33 1 0.14258 -0.11183 -0.10095 -0.08312 -0.11910 D34 D35 D36 D37 D38 1 -0.10823 -0.09039 -0.12331 -0.11243 -0.09459 D39 D40 D41 D42 D43 1 0.05728 0.19071 -0.07454 0.19410 -0.06825 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03920 -0.02860 -0.04045 -0.02413 2 R2 -0.24413 0.35588 -0.01808 0.00579 3 R3 -0.13862 0.12249 -0.01157 0.00938 4 R4 -0.14246 0.09712 -0.00373 0.01332 5 R5 0.00953 -0.03312 0.00085 0.01441 6 R6 0.00027 -0.04460 -0.01218 0.01965 7 R7 -0.03941 0.01297 -0.00727 0.02368 8 R8 0.00079 -0.00587 0.01462 0.03047 9 R9 -0.06359 0.02294 -0.00499 0.03196 10 R10 0.01567 -0.01913 0.04444 0.03210 11 R11 0.00079 -0.00778 0.00469 0.03686 12 R12 0.07815 -0.11837 -0.01312 0.04039 13 R13 -0.22366 0.29193 0.00551 0.04157 14 R14 -0.15450 0.02531 0.01424 0.05157 15 R15 -0.15659 0.08506 0.00124 0.05837 16 R16 0.00341 -0.01860 0.02632 0.06607 17 R17 0.00062 -0.01318 0.03674 0.06729 18 R18 0.00872 -0.06224 -0.00004 0.07269 19 R19 -0.00207 -0.00595 -0.00005 0.07557 20 R20 0.00397 -0.00239 -0.00434 0.07843 21 R21 -0.05839 0.10012 0.01378 0.08181 22 R22 -0.11541 0.18581 0.00207 0.08441 23 R23 -0.23008 0.00611 0.00039 0.09107 24 R24 -0.00197 -0.00030 0.02617 0.10429 25 R25 0.00276 0.00072 0.01278 0.13288 26 R26 -0.10759 0.20616 -0.00014 0.15965 27 R27 0.11232 -0.00830 -0.00671 0.16172 28 A1 -0.03718 0.04862 0.00065 0.19660 29 A2 -0.00191 0.03172 -0.00113 0.24263 30 A3 0.01515 -0.01455 -0.02301 0.26366 31 A4 0.00491 0.00112 0.00779 0.31138 32 A5 -0.00294 0.00614 0.00185 0.32421 33 A6 -0.00215 -0.00588 0.00124 0.35367 34 A7 0.01715 -0.00434 0.01102 0.35917 35 A8 -0.00899 -0.00340 -0.00016 0.35990 36 A9 -0.00871 0.00955 0.00656 0.36372 37 A10 -0.04163 0.04311 -0.00026 0.36985 38 A11 0.00927 -0.00770 0.00449 0.37193 39 A12 0.02457 -0.01629 0.00014 0.37230 40 A13 -0.01237 0.05517 -0.00040 0.37744 41 A14 -0.00783 0.00844 0.01242 0.40649 42 A15 0.00814 -0.03011 0.00461 0.50977 43 A16 -0.00841 0.00776 0.000001000.00000 44 A17 -0.00443 0.03477 0.000001000.00000 45 A18 0.00666 -0.02619 0.000001000.00000 46 A19 0.02203 -0.02361 0.000001000.00000 47 A20 0.07514 -0.06799 0.000001000.00000 48 A21 -0.00837 -0.15450 0.000001000.00000 49 A22 0.03517 -0.02271 0.000001000.00000 50 A23 0.06246 -0.05020 0.000001000.00000 51 A24 -0.01874 -0.12245 0.000001000.00000 52 A25 0.04617 -0.03295 0.000001000.00000 53 A26 0.02166 -0.11840 0.000001000.00000 54 A27 0.01939 -0.08798 0.000001000.00000 55 A28 0.01073 -0.02326 0.000001000.00000 56 A29 0.03943 -0.09784 0.000001000.00000 57 A30 0.03645 -0.11054 0.000001000.00000 58 D1 0.16234 -0.13575 0.000001000.00000 59 D2 0.16689 -0.16882 0.000001000.00000 60 D3 0.06562 0.13386 0.000001000.00000 61 D4 0.07017 0.10079 0.000001000.00000 62 D5 0.01762 -0.00969 0.000001000.00000 63 D6 0.02817 -0.04333 0.000001000.00000 64 D7 0.01295 0.02442 0.000001000.00000 65 D8 0.02350 -0.00922 0.000001000.00000 66 D9 -0.23164 0.16723 0.000001000.00000 67 D10 -0.14574 -0.04583 0.000001000.00000 68 D11 -0.24199 0.19967 0.000001000.00000 69 D12 -0.15610 -0.01338 0.000001000.00000 70 D13 -0.19065 0.32753 0.000001000.00000 71 D14 -0.09025 0.06228 0.000001000.00000 72 D15 -0.09606 0.06518 0.000001000.00000 73 D16 0.00434 -0.20007 0.000001000.00000 74 D17 0.06760 -0.05862 0.000001000.00000 75 D18 0.07216 -0.09169 0.000001000.00000 76 D19 0.00083 0.00860 0.000001000.00000 77 D20 0.00779 -0.02273 0.000001000.00000 78 D21 -0.00868 0.01408 0.000001000.00000 79 D22 -0.02441 0.01468 0.000001000.00000 80 D23 -0.01745 -0.01665 0.000001000.00000 81 D24 -0.03392 0.02016 0.000001000.00000 82 D25 -0.01094 0.04008 0.000001000.00000 83 D26 -0.00397 0.00876 0.000001000.00000 84 D27 -0.02044 0.04557 0.000001000.00000 85 D28 -0.14156 0.11014 0.000001000.00000 86 D29 -0.15191 0.14258 0.000001000.00000 87 D30 0.16376 -0.11183 0.000001000.00000 88 D31 0.16188 -0.10095 0.000001000.00000 89 D32 0.16057 -0.08312 0.000001000.00000 90 D33 0.19692 -0.11910 0.000001000.00000 91 D34 0.19504 -0.10823 0.000001000.00000 92 D35 0.19373 -0.09039 0.000001000.00000 93 D36 0.17881 -0.12331 0.000001000.00000 94 D37 0.17693 -0.11243 0.000001000.00000 95 D38 0.17562 -0.09459 0.000001000.00000 96 D39 -0.09257 0.05728 0.000001000.00000 97 D40 -0.14480 0.19071 0.000001000.00000 98 D41 -0.04440 -0.07454 0.000001000.00000 99 D42 -0.13842 0.19410 0.000001000.00000 100 D43 -0.04383 -0.06825 0.000001000.00000 RFO step: Lambda0=3.014298250D-02 Lambda=-6.19906478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02269454 RMS(Int)= 0.00048562 Iteration 2 RMS(Cart)= 0.00039634 RMS(Int)= 0.00015588 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73719 -0.01508 0.00000 -0.01857 -0.01844 2.71875 R2 4.08883 -0.00598 0.00000 0.08937 0.08941 4.17823 R3 4.27311 0.00406 0.00000 0.04698 0.04703 4.32014 R4 4.25903 0.01101 0.00000 0.04934 0.04955 4.30859 R5 2.05632 0.00583 0.00000 0.00433 0.00444 2.06076 R6 2.03845 0.01038 0.00000 0.00507 0.00507 2.04352 R7 2.54008 0.00418 0.00000 0.00616 0.00627 2.54635 R8 2.07105 0.00645 0.00000 0.00631 0.00631 2.07736 R9 5.46208 -0.00215 0.00000 0.01184 0.01176 5.47384 R10 2.72918 -0.01390 0.00000 -0.01424 -0.01405 2.71513 R11 2.07049 0.00672 0.00000 0.00591 0.00591 2.07640 R12 5.48291 0.00182 0.00000 -0.02059 -0.02080 5.46211 R13 3.94273 -0.00787 0.00000 0.06814 0.06807 4.01080 R14 4.21703 0.01483 0.00000 0.04326 0.04338 4.26041 R15 4.21563 0.00643 0.00000 0.04465 0.04471 4.26034 R16 2.06021 0.00504 0.00000 0.00394 0.00409 2.06430 R17 2.04958 0.00413 0.00000 0.00294 0.00296 2.05254 R18 2.63208 0.01045 0.00000 -0.01010 -0.01007 2.62201 R19 2.07065 0.00491 0.00000 0.00040 0.00039 2.07105 R20 2.07036 0.00420 0.00000 0.00080 0.00078 2.07114 R21 6.68092 0.00355 0.00000 0.02611 0.02612 6.70705 R22 5.13675 -0.00668 0.00000 0.04003 0.04002 5.17677 R23 3.02607 0.04152 0.00000 0.10919 0.10936 3.13543 R24 2.06047 0.00472 0.00000 0.00166 0.00165 2.06212 R25 2.06292 0.00364 0.00000 0.00152 0.00147 2.06439 R26 5.20581 -0.00661 0.00000 0.04832 0.04814 5.25395 R27 6.64348 0.00147 0.00000 -0.01053 -0.01075 6.63274 A1 2.06580 -0.00171 0.00000 0.01053 0.00981 2.07561 A2 2.12718 -0.00131 0.00000 0.00378 0.00403 2.13122 A3 2.05714 -0.00299 0.00000 -0.00833 -0.00815 2.04899 A4 2.19083 0.00608 0.00000 0.00881 0.00867 2.19951 A5 2.02464 -0.00438 0.00000 -0.00172 -0.00167 2.02296 A6 2.06667 -0.00186 0.00000 -0.00663 -0.00660 2.06007 A7 2.19101 0.00598 0.00000 0.00706 0.00689 2.19790 A8 2.06739 -0.00177 0.00000 -0.00559 -0.00553 2.06187 A9 2.02292 -0.00444 0.00000 -0.00089 -0.00083 2.02209 A10 2.06405 -0.00121 0.00000 0.01100 0.01055 2.07460 A11 2.12945 0.00200 0.00000 0.00006 0.00028 2.12972 A12 2.08506 -0.00250 0.00000 -0.00991 -0.00974 2.07533 A13 2.04917 -0.00605 0.00000 0.00588 0.00571 2.05489 A14 2.09434 0.00052 0.00000 -0.00036 -0.00035 2.09399 A15 2.13096 0.00321 0.00000 -0.00239 -0.00252 2.12843 A16 2.11202 0.00151 0.00000 0.00327 0.00324 2.11526 A17 2.06268 -0.00382 0.00000 0.00732 0.00708 2.06976 A18 2.10635 0.00134 0.00000 -0.00833 -0.00866 2.09768 A19 1.87155 -0.00395 0.00000 -0.01691 -0.01699 1.85455 A20 1.94543 -0.00334 0.00000 -0.02511 -0.02496 1.92047 A21 1.10628 0.03147 0.00000 0.02319 0.02321 1.12948 A22 1.91002 -0.00322 0.00000 -0.01638 -0.01653 1.89348 A23 1.98893 -0.00204 0.00000 -0.01811 -0.01795 1.97097 A24 0.85639 0.02429 0.00000 0.02536 0.02534 0.88173 A25 1.95934 0.00036 0.00000 -0.00587 -0.00595 1.95339 A26 1.44495 0.01035 0.00000 -0.00854 -0.00847 1.43648 A27 1.44428 0.00611 0.00000 -0.00789 -0.00785 1.43643 A28 1.97022 0.00206 0.00000 -0.00169 -0.00176 1.96846 A29 1.40959 0.00399 0.00000 -0.01653 -0.01651 1.39308 A30 1.40196 0.00773 0.00000 -0.01520 -0.01511 1.38685 D1 1.50613 -0.00399 0.00000 -0.05403 -0.05426 1.45187 D2 -1.58543 -0.00024 0.00000 -0.06472 -0.06486 -1.65029 D3 -1.91480 -0.02929 0.00000 -0.03065 -0.03071 -1.94552 D4 1.27682 -0.02553 0.00000 -0.04134 -0.04132 1.23550 D5 -0.03171 -0.00129 0.00000 -0.00314 -0.00318 -0.03489 D6 -3.10504 0.00296 0.00000 -0.01376 -0.01372 -3.11876 D7 3.05876 -0.00519 0.00000 0.00792 0.00777 3.06652 D8 -0.01458 -0.00094 0.00000 -0.00270 -0.00277 -0.01734 D9 -1.53415 0.00389 0.00000 0.06196 0.06211 -1.47204 D10 1.71128 0.02318 0.00000 0.04971 0.04961 1.76089 D11 1.54073 -0.00018 0.00000 0.07217 0.07226 1.61299 D12 -1.49703 0.01910 0.00000 0.05992 0.05976 -1.43727 D13 3.02047 -0.01698 0.00000 0.05004 0.05007 3.07054 D14 -0.05140 -0.00116 0.00000 0.01358 0.01350 -0.03790 D15 0.01738 0.00111 0.00000 0.02556 0.02557 0.04295 D16 -3.05449 0.01692 0.00000 -0.01090 -0.01100 -3.06549 D17 -0.71170 0.00561 0.00000 -0.01216 -0.01234 -0.72404 D18 2.47992 0.00936 0.00000 -0.02284 -0.02295 2.45698 D19 0.64102 -0.00675 0.00000 -0.00580 -0.00585 0.63516 D20 2.73299 -0.00343 0.00000 -0.00884 -0.00880 2.72419 D21 -1.39440 -0.00564 0.00000 -0.00784 -0.00775 -1.40215 D22 -1.64580 0.00113 0.00000 0.01268 0.01230 -1.63350 D23 0.44618 0.00446 0.00000 0.00964 0.00935 0.45552 D24 2.60197 0.00225 0.00000 0.01065 0.01040 2.61237 D25 2.69326 -0.00385 0.00000 0.00730 0.00720 2.70046 D26 -1.49795 -0.00053 0.00000 0.00426 0.00425 -1.49370 D27 0.65784 -0.00273 0.00000 0.00527 0.00531 0.66315 D28 0.78243 -0.00376 0.00000 0.02826 0.02837 0.81080 D29 -2.42588 -0.00783 0.00000 0.03847 0.03852 -2.38735 D30 -0.64298 0.00650 0.00000 -0.02759 -0.02756 -0.67054 D31 1.39412 0.00405 0.00000 -0.02498 -0.02502 1.36910 D32 -2.72875 0.00347 0.00000 -0.02355 -0.02363 -2.75238 D33 1.71197 -0.00033 0.00000 -0.04481 -0.04449 1.66748 D34 -2.53412 -0.00278 0.00000 -0.04219 -0.04195 -2.57607 D35 -0.37380 -0.00336 0.00000 -0.04077 -0.04056 -0.41436 D36 -2.66714 0.00202 0.00000 -0.03989 -0.03981 -2.70695 D37 -0.63003 -0.00042 0.00000 -0.03728 -0.03728 -0.66731 D38 1.53028 -0.00100 0.00000 -0.03585 -0.03589 1.49439 D39 -0.01111 0.00002 0.00000 0.01885 0.01879 0.00767 D40 -1.63238 -0.00694 0.00000 0.03911 0.03907 -1.59331 D41 1.57893 0.00888 0.00000 0.00265 0.00250 1.58144 D42 -1.64144 -0.01002 0.00000 0.02978 0.02978 -1.61166 D43 1.63865 0.00807 0.00000 0.00530 0.00528 1.64393 Item Value Threshold Converged? Maximum Force 0.041516 0.000450 NO RMS Force 0.009519 0.000300 NO Maximum Displacement 0.093013 0.001800 NO RMS Displacement 0.022746 0.001200 NO Predicted change in Energy=-8.456528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472551 2.058251 1.230738 2 6 0 -1.907337 1.982170 1.156865 3 6 0 -2.625253 0.908399 0.773078 4 6 0 -2.089925 -0.348276 0.327496 5 6 0 -0.555877 -0.940158 1.669529 6 6 0 0.205433 0.139176 2.094523 7 1 0 -3.719777 1.000479 0.743650 8 1 0 -2.450705 2.904646 1.406320 9 1 0 1.108007 0.439656 1.559875 10 1 0 -0.098925 0.669370 2.999873 11 1 0 -1.412383 -1.234681 2.286590 12 1 0 -0.232154 -1.532473 0.806056 13 1 0 0.091251 2.279710 0.323939 14 1 0 0.051172 2.135541 2.173678 15 1 0 -1.803576 -0.457456 -0.721017 16 1 0 -2.039013 -1.216025 0.978771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438700 0.000000 3 C 2.483091 1.347472 0.000000 4 C 3.036959 2.480357 1.436785 0.000000 5 C 3.031491 3.260256 2.916009 2.122424 0.000000 6 C 2.211026 2.956286 3.217252 2.937459 1.387506 7 H 3.449727 2.102238 1.098785 2.156094 3.825387 8 H 2.158774 1.099289 2.101538 3.446088 4.294434 9 H 2.286120 3.410875 3.843957 3.516584 2.164352 10 H 2.280005 2.896632 3.376105 3.484435 2.137569 11 H 3.583505 3.445197 2.890426 2.254512 1.095952 12 H 3.623734 3.909223 3.418460 2.254475 1.096002 13 H 1.090506 2.185555 3.075974 3.415239 3.549217 14 H 1.081385 2.212055 3.260492 3.763248 3.175311 15 H 3.451052 3.080420 2.184728 1.092380 2.739428 16 H 3.638430 3.205855 2.213406 1.086158 1.659200 6 7 8 9 10 6 C 0.000000 7 H 4.239573 0.000000 8 H 3.895704 2.382337 0.000000 9 H 1.091227 4.928311 4.331764 0.000000 10 H 1.092428 4.279106 3.614793 1.892894 0.000000 11 H 2.131127 3.563799 4.357408 3.111894 2.420611 12 H 2.155467 4.310830 4.997030 2.500713 3.111060 13 H 2.780269 4.041847 2.832602 2.438674 3.128896 14 H 2.003881 4.189678 2.727589 2.090378 1.689611 15 H 3.509893 2.818271 4.030889 3.805863 4.245067 16 H 2.849388 2.791619 4.163197 3.603151 3.376909 11 12 13 14 15 11 H 0.000000 12 H 1.916664 0.000000 13 H 4.296959 3.856134 0.000000 14 H 3.676022 3.924919 1.855781 0.000000 15 H 3.130943 2.440693 3.489181 4.306156 0.000000 16 H 1.450312 1.842474 4.145720 4.126702 1.876202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.588721 1.472167 0.359871 2 6 0 1.459289 0.479396 -0.211421 3 6 0 1.245397 -0.850955 -0.221181 4 6 0 0.126888 -1.529443 0.372911 5 6 0 -1.649291 -0.502613 -0.170682 6 6 0 -1.470452 0.873297 -0.178458 7 1 0 2.010285 -1.495418 -0.676089 8 1 0 2.397231 0.855072 -0.644514 9 1 0 -1.670405 1.474284 0.710141 10 1 0 -1.153016 1.353943 -1.106690 11 1 0 -1.497507 -1.042022 -1.112547 12 1 0 -2.035712 -0.999549 0.726510 13 1 0 0.651066 1.675697 1.429400 14 1 0 0.046292 2.180889 -0.250765 15 1 0 0.165611 -1.779542 1.435571 16 1 0 -0.717160 -1.874440 -0.217258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993038 3.5527983 2.2001247 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.4333639463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.699D+00 DiagD=T ESCF= 12.547413 Diff= 0.821D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 7.140046 Diff=-0.541D+01 RMSDP= 0.606D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 6.769971 Diff=-0.370D+00 RMSDP= 0.292D-02. It= 4 PL= 0.266D-02 DiagD=F ESCF= 6.714146 Diff=-0.558D-01 RMSDP= 0.681D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= 6.726868 Diff= 0.127D-01 RMSDP= 0.494D-03. It= 6 PL= 0.103D-02 DiagD=F ESCF= 6.725726 Diff=-0.114D-02 RMSDP= 0.847D-03. It= 7 PL= 0.380D-03 DiagD=F ESCF= 6.723485 Diff=-0.224D-02 RMSDP= 0.177D-03. It= 8 PL= 0.265D-03 DiagD=F ESCF= 6.724391 Diff= 0.905D-03 RMSDP= 0.138D-03. 3-point extrapolation. It= 9 PL= 0.204D-03 DiagD=F ESCF= 6.724304 Diff=-0.865D-04 RMSDP= 0.421D-03. It= 10 PL= 0.904D-03 DiagD=F ESCF= 6.724277 Diff=-0.270D-04 RMSDP= 0.155D-03. It= 11 PL= 0.230D-03 DiagD=F ESCF= 6.724334 Diff= 0.567D-04 RMSDP= 0.119D-03. It= 12 PL= 0.175D-03 DiagD=F ESCF= 6.724270 Diff=-0.639D-04 RMSDP= 0.395D-03. It= 13 PL= 0.117D-04 DiagD=F ESCF= 6.723870 Diff=-0.400D-03 RMSDP= 0.420D-05. It= 14 PL= 0.663D-05 DiagD=F ESCF= 6.724173 Diff= 0.303D-03 RMSDP= 0.408D-05. It= 15 PL= 0.225D-05 DiagD=F ESCF= 6.724173 Diff=-0.772D-07 RMSDP= 0.537D-05. It= 16 PL= 0.220D-05 DiagD=F ESCF= 6.724173 Diff=-0.100D-06 RMSDP= 0.186D-05. It= 17 PL= 0.199D-05 DiagD=F ESCF= 6.724173 Diff= 0.159D-07 RMSDP= 0.145D-05. 3-point extrapolation. It= 18 PL= 0.156D-05 DiagD=F ESCF= 6.724173 Diff=-0.955D-08 RMSDP= 0.567D-05. It= 19 PL= 0.850D-05 DiagD=F ESCF= 6.724173 Diff=-0.186D-08 RMSDP= 0.158D-05. It= 20 PL= 0.175D-05 DiagD=F ESCF= 6.724173 Diff= 0.411D-08 RMSDP= 0.121D-05. It= 21 PL= 0.137D-05 DiagD=F ESCF= 6.724173 Diff=-0.665D-08 RMSDP= 0.452D-05. It= 22 PL= 0.151D-06 DiagD=F ESCF= 6.724173 Diff=-0.510D-07 RMSDP= 0.876D-07. Energy= 0.247113631788 NIter= 23. Dipole moment= -0.079519 0.025124 -0.009692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013386478 -0.032254164 0.003711447 2 6 0.017882335 0.003136836 -0.006246104 3 6 0.007406136 -0.010325032 -0.012663001 4 6 0.010476387 0.022468278 0.009914487 5 6 0.008241893 0.026939277 -0.018626822 6 6 -0.018019462 0.024854132 -0.029163271 7 1 -0.005341415 -0.002712214 0.005610857 8 1 -0.001842619 0.002383280 0.008105041 9 1 0.012742336 -0.009451141 0.006403733 10 1 0.008497165 -0.013387925 0.017182713 11 1 0.013291404 -0.015090580 0.026690784 12 1 0.014351610 -0.013438544 0.007913865 13 1 0.001882381 -0.007672135 -0.003060151 14 1 -0.001494359 0.042157207 0.007288900 15 1 0.008349248 0.001736332 0.002135455 16 1 -0.063036562 -0.019343606 -0.025197932 ------------------------------------------------------------------- Cartesian Forces: Max 0.063036562 RMS 0.017725933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037754840 RMS 0.008373867 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.02788 0.00461 0.00931 0.01325 0.01437 Eigenvalues --- 0.01973 0.02372 0.03065 0.03131 0.03252 Eigenvalues --- 0.03697 0.04041 0.04204 0.05130 0.05851 Eigenvalues --- 0.06628 0.06807 0.07311 0.07540 0.07816 Eigenvalues --- 0.08116 0.08392 0.09059 0.10188 0.13250 Eigenvalues --- 0.15977 0.16182 0.19617 0.24366 0.26241 Eigenvalues --- 0.31376 0.32701 0.35515 0.36008 0.36137 Eigenvalues --- 0.36477 0.37030 0.37187 0.37230 0.37762 Eigenvalues --- 0.40831 0.508951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04377 0.35142 0.11925 0.09817 -0.03367 R6 R7 R8 R9 R10 1 -0.04211 0.01729 -0.00742 0.00369 -0.03772 R11 R12 R13 R14 R15 1 -0.00943 -0.12477 0.29363 0.03152 0.08224 R16 R17 R18 R19 R20 1 -0.01918 -0.01225 -0.06829 -0.00603 -0.00220 R21 R22 R23 R24 R25 1 0.07090 0.17558 0.04142 0.00076 0.00095 R26 R27 A1 A2 A3 1 0.18704 -0.02990 0.05382 0.01837 -0.01395 A4 A5 A6 A7 A8 1 -0.00191 0.00891 -0.00563 -0.00668 -0.00333 A9 A10 A11 A12 A13 1 0.01191 0.04734 -0.01601 -0.01543 0.05942 A14 A15 A16 A17 A18 1 0.00671 -0.03849 0.00340 0.03813 -0.03392 A19 A20 A21 A22 A23 1 -0.02679 -0.07617 -0.13904 -0.02577 -0.05709 A24 A25 A26 A27 A28 1 -0.10556 -0.03623 -0.11574 -0.09019 -0.02431 A29 A30 D1 D2 D3 1 -0.09741 -0.10777 -0.15550 -0.19779 0.10989 D4 D5 D6 D7 D8 1 0.06759 -0.01001 -0.05187 0.03339 -0.00847 D9 D10 D11 D12 D13 1 0.18367 -0.02036 0.22426 0.02024 0.32000 D14 D15 D16 D17 D18 1 0.05676 0.05543 -0.20781 -0.06820 -0.11049 D19 D20 D21 D22 D23 1 0.01928 -0.01494 0.01859 0.02270 -0.01152 D24 D25 D26 D27 D28 1 0.02201 0.03916 0.00494 0.03847 0.11728 D29 D30 D31 D32 D33 1 0.15787 -0.11357 -0.09563 -0.08349 -0.12089 D34 D35 D36 D37 D38 1 -0.10295 -0.09081 -0.11644 -0.09850 -0.08636 D39 D40 D41 D42 D43 1 0.05067 0.18583 -0.07741 0.18484 -0.07973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03874 -0.04377 -0.02891 -0.02788 2 R2 -0.24437 0.35142 -0.02659 0.00461 3 R3 -0.14384 0.11925 -0.01091 0.00931 4 R4 -0.14907 0.09817 -0.00470 0.01325 5 R5 0.00966 -0.03367 0.00013 0.01437 6 R6 0.00059 -0.04211 -0.01543 0.01973 7 R7 -0.04179 0.01729 -0.00915 0.02372 8 R8 0.00151 -0.00742 -0.01058 0.03065 9 R9 -0.06412 0.00369 -0.02985 0.03131 10 R10 0.01571 -0.03772 0.02835 0.03252 11 R11 0.00149 -0.00943 0.00529 0.03697 12 R12 0.06905 -0.12477 -0.01209 0.04041 13 R13 -0.22509 0.29363 0.00562 0.04204 14 R14 -0.15975 0.03152 0.01438 0.05130 15 R15 -0.16293 0.08224 0.00099 0.05851 16 R16 0.00407 -0.01918 -0.00991 0.06628 17 R17 0.00085 -0.01225 0.03638 0.06807 18 R18 0.00837 -0.06829 0.00243 0.07311 19 R19 -0.00112 -0.00603 -0.00048 0.07540 20 R20 0.00437 -0.00220 -0.00174 0.07816 21 R21 -0.04642 0.07090 0.01135 0.08116 22 R22 -0.10811 0.17558 0.00378 0.08392 23 R23 -0.25219 0.04142 0.00078 0.09059 24 R24 -0.00130 0.00076 0.02137 0.10188 25 R25 0.00326 0.00095 0.01080 0.13250 26 R26 -0.09902 0.18704 -0.00010 0.15977 27 R27 0.11886 -0.02990 -0.00540 0.16182 28 A1 -0.03501 0.05382 0.00060 0.19617 29 A2 -0.00169 0.01837 -0.00077 0.24366 30 A3 0.01555 -0.01395 -0.01936 0.26241 31 A4 0.00654 -0.00191 0.00531 0.31376 32 A5 -0.00391 0.00891 0.00125 0.32701 33 A6 -0.00277 -0.00563 0.00085 0.35515 34 A7 0.01771 -0.00668 0.00806 0.36008 35 A8 -0.00896 -0.00333 0.00079 0.36137 36 A9 -0.00922 0.01191 0.00497 0.36477 37 A10 -0.04035 0.04734 -0.00012 0.37030 38 A11 0.00864 -0.01601 0.00299 0.37187 39 A12 0.02517 -0.01543 0.00007 0.37230 40 A13 -0.01107 0.05942 -0.00074 0.37762 41 A14 -0.00695 0.00671 0.00918 0.40831 42 A15 0.00865 -0.03849 0.00444 0.50895 43 A16 -0.00734 0.00340 0.000001000.00000 44 A17 -0.00300 0.03813 0.000001000.00000 45 A18 0.00760 -0.03392 0.000001000.00000 46 A19 0.02318 -0.02679 0.000001000.00000 47 A20 0.07906 -0.07617 0.000001000.00000 48 A21 -0.01679 -0.13904 0.000001000.00000 49 A22 0.03635 -0.02577 0.000001000.00000 50 A23 0.06680 -0.05709 0.000001000.00000 51 A24 -0.02853 -0.10556 0.000001000.00000 52 A25 0.04614 -0.03623 0.000001000.00000 53 A26 0.01962 -0.11574 0.000001000.00000 54 A27 0.01695 -0.09019 0.000001000.00000 55 A28 0.01104 -0.02431 0.000001000.00000 56 A29 0.03682 -0.09741 0.000001000.00000 57 A30 0.03328 -0.10777 0.000001000.00000 58 D1 0.17113 -0.15550 0.000001000.00000 59 D2 0.17547 -0.19779 0.000001000.00000 60 D3 0.07617 0.10989 0.000001000.00000 61 D4 0.08051 0.06759 0.000001000.00000 62 D5 0.01627 -0.01001 0.000001000.00000 63 D6 0.02691 -0.05187 0.000001000.00000 64 D7 0.01183 0.03339 0.000001000.00000 65 D8 0.02247 -0.00847 0.000001000.00000 66 D9 -0.23567 0.18367 0.000001000.00000 67 D10 -0.15260 -0.02036 0.000001000.00000 68 D11 -0.24611 0.22426 0.000001000.00000 69 D12 -0.16305 0.02024 0.000001000.00000 70 D13 -0.17950 0.32000 0.000001000.00000 71 D14 -0.08473 0.05676 0.000001000.00000 72 D15 -0.08958 0.05543 0.000001000.00000 73 D16 0.00519 -0.20781 0.000001000.00000 74 D17 0.06918 -0.06820 0.000001000.00000 75 D18 0.07352 -0.11049 0.000001000.00000 76 D19 -0.00282 0.01928 0.000001000.00000 77 D20 0.00361 -0.01494 0.000001000.00000 78 D21 -0.01213 0.01859 0.000001000.00000 79 D22 -0.02945 0.02270 0.000001000.00000 80 D23 -0.02302 -0.01152 0.000001000.00000 81 D24 -0.03877 0.02201 0.000001000.00000 82 D25 -0.01478 0.03916 0.000001000.00000 83 D26 -0.00835 0.00494 0.000001000.00000 84 D27 -0.02409 0.03847 0.000001000.00000 85 D28 -0.13788 0.11728 0.000001000.00000 86 D29 -0.14833 0.15787 0.000001000.00000 87 D30 0.15683 -0.11357 0.000001000.00000 88 D31 0.15480 -0.09563 0.000001000.00000 89 D32 0.15454 -0.08349 0.000001000.00000 90 D33 0.19198 -0.12089 0.000001000.00000 91 D34 0.18995 -0.10295 0.000001000.00000 92 D35 0.18969 -0.09081 0.000001000.00000 93 D36 0.17190 -0.11644 0.000001000.00000 94 D37 0.16988 -0.09850 0.000001000.00000 95 D38 0.16961 -0.08636 0.000001000.00000 96 D39 -0.08576 0.05067 0.000001000.00000 97 D40 -0.13535 0.18583 0.000001000.00000 98 D41 -0.04057 -0.07741 0.000001000.00000 99 D42 -0.12991 0.18484 0.000001000.00000 100 D43 -0.03999 -0.07973 0.000001000.00000 RFO step: Lambda0=1.815258819D-02 Lambda=-5.87684783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02415020 RMS(Int)= 0.00055209 Iteration 2 RMS(Cart)= 0.00047958 RMS(Int)= 0.00014836 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71875 -0.01293 0.00000 -0.02260 -0.02250 2.69625 R2 4.17823 -0.00496 0.00000 0.07148 0.07153 4.24976 R3 4.32014 0.00360 0.00000 0.04011 0.04015 4.36029 R4 4.30859 0.00951 0.00000 0.04448 0.04465 4.35324 R5 2.06076 0.00495 0.00000 0.00480 0.00491 2.06566 R6 2.04352 0.00865 0.00000 0.00695 0.00695 2.05047 R7 2.54635 0.00429 0.00000 0.00736 0.00746 2.55381 R8 2.07736 0.00475 0.00000 0.00501 0.00501 2.08236 R9 5.47384 -0.00202 0.00000 0.00249 0.00245 5.47629 R10 2.71513 -0.01248 0.00000 -0.02075 -0.02062 2.69451 R11 2.07640 0.00494 0.00000 0.00462 0.00462 2.08102 R12 5.46211 0.00158 0.00000 -0.01672 -0.01686 5.44526 R13 4.01080 -0.00627 0.00000 0.05602 0.05594 4.06674 R14 4.26041 0.01328 0.00000 0.04443 0.04453 4.30494 R15 4.26034 0.00578 0.00000 0.03927 0.03930 4.29964 R16 2.06430 0.00413 0.00000 0.00379 0.00393 2.06823 R17 2.05254 0.00338 0.00000 0.00346 0.00349 2.05603 R18 2.62201 0.00718 0.00000 -0.01163 -0.01161 2.61040 R19 2.07105 0.00365 0.00000 -0.00004 -0.00005 2.07100 R20 2.07114 0.00319 0.00000 0.00054 0.00053 2.07167 R21 6.70705 0.00149 0.00000 0.00446 0.00447 6.71152 R22 5.17677 -0.00569 0.00000 0.02651 0.02647 5.20324 R23 3.13543 0.03775 0.00000 0.12196 0.12215 3.25758 R24 2.06212 0.00370 0.00000 0.00170 0.00169 2.06381 R25 2.06439 0.00278 0.00000 0.00125 0.00121 2.06560 R26 5.25395 -0.00583 0.00000 0.02984 0.02967 5.28362 R27 6.63274 -0.00028 0.00000 -0.02257 -0.02275 6.60998 A1 2.07561 -0.00138 0.00000 0.01144 0.01081 2.08642 A2 2.13122 -0.00133 0.00000 -0.00317 -0.00293 2.12829 A3 2.04899 -0.00201 0.00000 -0.00575 -0.00541 2.04358 A4 2.19951 0.00495 0.00000 0.00627 0.00612 2.20563 A5 2.02296 -0.00333 0.00000 0.00025 0.00027 2.02323 A6 2.06007 -0.00171 0.00000 -0.00598 -0.00597 2.05411 A7 2.19790 0.00493 0.00000 0.00505 0.00486 2.20276 A8 2.06187 -0.00165 0.00000 -0.00511 -0.00507 2.05680 A9 2.02209 -0.00341 0.00000 0.00080 0.00084 2.02293 A10 2.07460 -0.00102 0.00000 0.01115 0.01073 2.08533 A11 2.12972 0.00170 0.00000 -0.00324 -0.00308 2.12664 A12 2.07533 -0.00201 0.00000 -0.00797 -0.00768 2.06765 A13 2.05489 -0.00473 0.00000 0.00742 0.00732 2.06220 A14 2.09399 0.00054 0.00000 -0.00104 -0.00099 2.09300 A15 2.12843 0.00252 0.00000 -0.00493 -0.00497 2.12347 A16 2.11526 0.00135 0.00000 0.00141 0.00144 2.11670 A17 2.06976 -0.00269 0.00000 0.00964 0.00948 2.07924 A18 2.09768 0.00094 0.00000 -0.01034 -0.01048 2.08720 A19 1.85455 -0.00354 0.00000 -0.01662 -0.01670 1.83785 A20 1.92047 -0.00292 0.00000 -0.02585 -0.02569 1.89477 A21 1.12948 0.02716 0.00000 0.03383 0.03385 1.16333 A22 1.89348 -0.00288 0.00000 -0.01576 -0.01590 1.87758 A23 1.97097 -0.00187 0.00000 -0.01918 -0.01901 1.95196 A24 0.88173 0.02156 0.00000 0.03660 0.03655 0.91828 A25 1.95339 0.00038 0.00000 -0.00620 -0.00627 1.94712 A26 1.43648 0.00904 0.00000 -0.00240 -0.00235 1.43413 A27 1.43643 0.00524 0.00000 -0.00519 -0.00515 1.43128 A28 1.96846 0.00176 0.00000 -0.00195 -0.00201 1.96645 A29 1.39308 0.00349 0.00000 -0.01198 -0.01198 1.38109 A30 1.38685 0.00663 0.00000 -0.00963 -0.00958 1.37727 D1 1.45187 -0.00399 0.00000 -0.05757 -0.05777 1.39411 D2 -1.65029 -0.00135 0.00000 -0.07400 -0.07413 -1.72442 D3 -1.94552 -0.02595 0.00000 -0.04678 -0.04683 -1.99235 D4 1.23550 -0.02331 0.00000 -0.06320 -0.06319 1.17231 D5 -0.03489 -0.00099 0.00000 -0.00215 -0.00217 -0.03706 D6 -3.11876 0.00202 0.00000 -0.01823 -0.01815 -3.13691 D7 3.06652 -0.00371 0.00000 0.01472 0.01458 3.08111 D8 -0.01734 -0.00069 0.00000 -0.00135 -0.00140 -0.01875 D9 -1.47204 0.00388 0.00000 0.06200 0.06216 -1.40988 D10 1.76089 0.02113 0.00000 0.06308 0.06297 1.82386 D11 1.61299 0.00097 0.00000 0.07758 0.07769 1.69068 D12 -1.43727 0.01823 0.00000 0.07866 0.07850 -1.35877 D13 3.07054 -0.01509 0.00000 0.03186 0.03190 3.10244 D14 -0.03790 -0.00117 0.00000 0.00762 0.00756 -0.03034 D15 0.04295 0.00096 0.00000 0.01814 0.01816 0.06111 D16 -3.06549 0.01487 0.00000 -0.00610 -0.00619 -3.07167 D17 -0.72404 0.00409 0.00000 -0.01634 -0.01647 -0.74051 D18 2.45698 0.00673 0.00000 -0.03276 -0.03283 2.42414 D19 0.63516 -0.00520 0.00000 0.00130 0.00126 0.63642 D20 2.72419 -0.00235 0.00000 -0.00180 -0.00173 2.72246 D21 -1.40215 -0.00478 0.00000 -0.00552 -0.00545 -1.40760 D22 -1.63350 0.00110 0.00000 0.01653 0.01613 -1.61738 D23 0.45552 0.00396 0.00000 0.01343 0.01313 0.46866 D24 2.61237 0.00152 0.00000 0.00971 0.00941 2.62179 D25 2.70046 -0.00325 0.00000 0.00669 0.00665 2.70711 D26 -1.49370 -0.00040 0.00000 0.00359 0.00366 -1.49004 D27 0.66315 -0.00283 0.00000 -0.00013 -0.00006 0.66309 D28 0.81080 -0.00272 0.00000 0.02812 0.02825 0.83905 D29 -2.38735 -0.00563 0.00000 0.04370 0.04378 -2.34357 D30 -0.67054 0.00503 0.00000 -0.02513 -0.02508 -0.69562 D31 1.36910 0.00339 0.00000 -0.01837 -0.01840 1.35070 D32 -2.75238 0.00239 0.00000 -0.02157 -0.02165 -2.77403 D33 1.66748 -0.00065 0.00000 -0.04066 -0.04031 1.62717 D34 -2.57607 -0.00228 0.00000 -0.03390 -0.03363 -2.60970 D35 -0.41436 -0.00328 0.00000 -0.03710 -0.03688 -0.45124 D36 -2.70695 0.00151 0.00000 -0.03136 -0.03132 -2.73827 D37 -0.66731 -0.00012 0.00000 -0.02460 -0.02464 -0.69195 D38 1.49439 -0.00112 0.00000 -0.02780 -0.02789 1.46650 D39 0.00767 0.00005 0.00000 0.01321 0.01316 0.02083 D40 -1.59331 -0.00599 0.00000 0.02876 0.02871 -1.56460 D41 1.58144 0.00793 0.00000 0.00451 0.00437 1.58580 D42 -1.61166 -0.00905 0.00000 0.01632 0.01635 -1.59531 D43 1.64393 0.00700 0.00000 0.00260 0.00260 1.64654 Item Value Threshold Converged? Maximum Force 0.037755 0.000450 NO RMS Force 0.008374 0.000300 NO Maximum Displacement 0.107389 0.001800 NO RMS Displacement 0.024211 0.001200 NO Predicted change in Energy=-1.154517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478329 2.073851 1.217038 2 6 0 -1.900856 1.980653 1.158077 3 6 0 -2.618058 0.902242 0.772097 4 6 0 -2.090095 -0.338461 0.308389 5 6 0 -0.555449 -0.948081 1.688404 6 6 0 0.207768 0.125125 2.105404 7 1 0 -3.716046 0.986566 0.775735 8 1 0 -2.455259 2.890939 1.437871 9 1 0 1.103706 0.429664 1.560170 10 1 0 -0.089573 0.672501 3.003603 11 1 0 -1.422980 -1.232342 2.294731 12 1 0 -0.233498 -1.546636 0.828221 13 1 0 0.088263 2.257025 0.300364 14 1 0 0.050734 2.192369 2.156934 15 1 0 -1.761688 -0.428977 -0.731705 16 1 0 -2.080255 -1.228109 0.934633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426796 0.000000 3 C 2.479734 1.351418 0.000000 4 C 3.040177 2.477109 1.425872 0.000000 5 C 3.059446 3.266321 2.918505 2.152026 0.000000 6 C 2.248878 2.964238 3.219768 2.953700 1.381362 7 H 3.443799 2.104592 1.101228 2.148913 3.816439 8 H 2.150500 1.101938 2.103491 3.440653 4.290702 9 H 2.307364 3.405091 3.833526 3.515300 2.160421 10 H 2.303634 2.897926 3.380183 3.505469 2.138476 11 H 3.603429 3.441466 2.881506 2.278074 1.095924 12 H 3.649527 3.915439 3.418520 2.275273 1.096282 13 H 1.093101 2.183724 3.063029 3.388489 3.551581 14 H 1.085061 2.202554 3.271797 3.795440 3.232554 15 H 3.421806 3.065446 2.183330 1.094459 2.753436 16 H 3.680877 3.221531 2.203189 1.088004 1.723838 6 7 8 9 10 6 C 0.000000 7 H 4.231597 0.000000 8 H 3.897055 2.377950 0.000000 9 H 1.092122 4.914824 4.328864 0.000000 10 H 1.093066 4.267710 3.601313 1.888487 0.000000 11 H 2.130235 3.533986 4.336042 3.112232 2.430823 12 H 2.149581 4.306740 4.999997 2.495922 3.110879 13 H 2.795969 4.038912 2.857494 2.440796 3.138446 14 H 2.073840 4.189308 2.699083 2.138225 1.745433 15 H 3.497852 2.845286 4.026157 3.768347 4.238130 16 H 2.904650 2.757870 4.166585 3.643777 3.443221 11 12 13 14 15 11 H 0.000000 12 H 1.914236 0.000000 13 H 4.293838 3.853570 0.000000 14 H 3.730881 3.978244 1.858074 0.000000 15 H 3.149514 2.453140 3.420832 4.301228 0.000000 16 H 1.510594 1.877044 4.153423 4.211271 1.875308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.633609 1.464251 0.367018 2 6 0 1.460814 0.460028 -0.218656 3 6 0 1.222903 -0.870262 -0.226163 4 6 0 0.118884 -1.531968 0.387351 5 6 0 -1.668402 -0.475540 -0.179028 6 6 0 -1.471550 0.891724 -0.178851 7 1 0 1.961986 -1.522214 -0.717504 8 1 0 2.391185 0.816512 -0.689396 9 1 0 -1.646752 1.489703 0.718063 10 1 0 -1.141850 1.381989 -1.098488 11 1 0 -1.513247 -1.020221 -1.117270 12 1 0 -2.061636 -0.971495 0.716087 13 1 0 0.678463 1.638133 1.445269 14 1 0 0.126503 2.212352 -0.233437 15 1 0 0.145293 -1.740856 1.461367 16 1 0 -0.717493 -1.913297 -0.194726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755378 3.5228688 2.1922120 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.1584896993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.699D+00 DiagD=T ESCF= 12.206052 Diff= 0.787D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 6.822232 Diff=-0.538D+01 RMSDP= 0.607D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 6.452034 Diff=-0.370D+00 RMSDP= 0.302D-02. It= 4 PL= 0.264D-02 DiagD=F ESCF= 6.394290 Diff=-0.577D-01 RMSDP= 0.835D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= 6.406160 Diff= 0.119D-01 RMSDP= 0.639D-03. 3-point extrapolation. It= 6 PL= 0.105D-02 DiagD=F ESCF= 6.404275 Diff=-0.189D-02 RMSDP= 0.118D-02. It= 7 PL= 0.336D-02 DiagD=F ESCF= 6.402224 Diff=-0.205D-02 RMSDP= 0.793D-03. It= 8 PL= 0.129D-02 DiagD=F ESCF= 6.405951 Diff= 0.373D-02 RMSDP= 0.624D-03. It= 9 PL= 0.877D-03 DiagD=F ESCF= 6.404182 Diff=-0.177D-02 RMSDP= 0.143D-02. It= 10 PL= 0.399D-03 DiagD=F ESCF= 6.398325 Diff=-0.586D-02 RMSDP= 0.207D-03. 4-point extrapolation. It= 11 PL= 0.256D-03 DiagD=F ESCF= 6.401472 Diff= 0.315D-02 RMSDP= 0.167D-03. It= 12 PL= 0.372D-03 DiagD=F ESCF= 6.401555 Diff= 0.827D-04 RMSDP= 0.851D-03. It= 13 PL= 0.837D-04 DiagD=F ESCF= 6.399349 Diff=-0.221D-02 RMSDP= 0.632D-04. It= 14 PL= 0.957D-04 DiagD=F ESCF= 6.401146 Diff= 0.180D-02 RMSDP= 0.474D-04. It= 15 PL= 0.690D-04 DiagD=F ESCF= 6.401135 Diff=-0.102D-04 RMSDP= 0.104D-03. It= 16 PL= 0.262D-04 DiagD=F ESCF= 6.401104 Diff=-0.315D-04 RMSDP= 0.170D-04. 4-point extrapolation. It= 17 PL= 0.196D-04 DiagD=F ESCF= 6.401120 Diff= 0.158D-04 RMSDP= 0.138D-04. It= 18 PL= 0.339D-04 DiagD=F ESCF= 6.401119 Diff=-0.452D-06 RMSDP= 0.666D-04. It= 19 PL= 0.763D-05 DiagD=F ESCF= 6.401106 Diff=-0.134D-04 RMSDP= 0.502D-05. It= 20 PL= 0.672D-05 DiagD=F ESCF= 6.401118 Diff= 0.116D-04 RMSDP= 0.382D-05. 3-point extrapolation. It= 21 PL= 0.504D-05 DiagD=F ESCF= 6.401118 Diff=-0.661D-07 RMSDP= 0.959D-05. It= 22 PL= 0.195D-04 DiagD=F ESCF= 6.401118 Diff=-0.317D-07 RMSDP= 0.434D-05. It= 23 PL= 0.589D-05 DiagD=F ESCF= 6.401118 Diff= 0.642D-07 RMSDP= 0.345D-05. It= 24 PL= 0.464D-05 DiagD=F ESCF= 6.401118 Diff=-0.539D-07 RMSDP= 0.107D-04. It= 25 PL= 0.121D-05 DiagD=F ESCF= 6.401117 Diff=-0.304D-06 RMSDP= 0.631D-06. 4-point extrapolation. It= 26 PL= 0.648D-06 DiagD=F ESCF= 6.401117 Diff= 0.211D-06 RMSDP= 0.528D-06. It= 27 PL= 0.545D-06 DiagD=F ESCF= 6.401117 Diff= 0.103D-07 RMSDP= 0.120D-05. It= 28 PL= 0.306D-06 DiagD=F ESCF= 6.401117 Diff=-0.156D-07 RMSDP= 0.193D-06. It= 29 PL= 0.221D-06 DiagD=F ESCF= 6.401117 Diff= 0.205D-08 RMSDP= 0.156D-06. 3-point extrapolation. It= 30 PL= 0.189D-06 DiagD=F ESCF= 6.401117 Diff=-0.114D-09 RMSDP= 0.483D-06. It= 31 PL= 0.833D-06 DiagD=F ESCF= 6.401117 Diff=-0.382D-10 RMSDP= 0.173D-06. It= 32 PL= 0.220D-06 DiagD=F ESCF= 6.401117 Diff= 0.732D-10 RMSDP= 0.137D-06. It= 33 PL= 0.161D-06 DiagD=F ESCF= 6.401117 Diff=-0.801D-10 RMSDP= 0.354D-06. It= 34 PL= 0.778D-07 DiagD=F ESCF= 6.401117 Diff=-0.353D-09 RMSDP= 0.413D-07. Energy= 0.235241339830 NIter= 35. Dipole moment= -0.071971 0.014125 -0.001256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010224317 -0.026283341 0.002834523 2 6 0.016392879 0.007904244 -0.007087960 3 6 0.002792342 -0.010028032 -0.015015729 4 6 0.009074464 0.018508983 0.007396062 5 6 0.011185778 0.026270108 -0.012822466 6 6 -0.017686126 0.018446538 -0.025701306 7 1 -0.003935054 -0.003217470 0.008130550 8 1 -0.001612293 0.000189310 0.009971473 9 1 0.011080629 -0.008035182 0.005915174 10 1 0.007695847 -0.011082685 0.014479610 11 1 0.011548278 -0.013470862 0.022853565 12 1 0.011484974 -0.011970311 0.007250922 13 1 0.001449349 -0.010332022 -0.001491398 14 1 -0.002206674 0.037419988 0.004382112 15 1 0.009923504 0.002250996 0.004125887 16 1 -0.056963579 -0.016570261 -0.025221019 ------------------------------------------------------------------- Cartesian Forces: Max 0.056963579 RMS 0.015861380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034512578 RMS 0.007350301 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.03498 0.00327 0.00935 0.01320 0.01432 Eigenvalues --- 0.01967 0.02372 0.03066 0.03163 0.03342 Eigenvalues --- 0.03732 0.04063 0.04261 0.05124 0.05865 Eigenvalues --- 0.06666 0.06921 0.07375 0.07532 0.07778 Eigenvalues --- 0.08073 0.08354 0.09010 0.09936 0.13208 Eigenvalues --- 0.15989 0.16192 0.19559 0.24445 0.26366 Eigenvalues --- 0.31625 0.32978 0.35607 0.36077 0.36240 Eigenvalues --- 0.36551 0.37100 0.37188 0.37230 0.37776 Eigenvalues --- 0.40996 0.505241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05067 0.34812 0.12033 0.10322 -0.03466 R6 R7 R8 R9 R10 1 -0.03990 0.03431 -0.00773 -0.00725 -0.04084 R11 R12 R13 R14 R15 1 -0.00933 -0.11974 0.29560 0.04036 0.08221 R16 R17 R18 R19 R20 1 -0.01893 -0.00994 -0.07349 -0.00646 -0.00209 R21 R22 R23 R24 R25 1 0.04437 0.15899 0.08209 0.00180 0.00108 R26 R27 A1 A2 A3 1 0.16107 -0.04945 0.06200 0.00699 -0.01562 A4 A5 A6 A7 A8 1 -0.00488 0.01239 -0.00654 -0.00884 -0.00545 A9 A10 A11 A12 A13 1 0.01593 0.05504 -0.02240 -0.01716 0.06337 A14 A15 A16 A17 A18 1 0.00639 -0.04600 -0.00011 0.04114 -0.03911 A19 A20 A21 A22 A23 1 -0.03101 -0.08879 -0.11568 -0.03107 -0.06846 A24 A25 A26 A27 A28 1 -0.08577 -0.03652 -0.11208 -0.09113 -0.02133 A29 A30 D1 D2 D3 1 -0.09538 -0.10368 -0.17552 -0.22675 0.08065 D4 D5 D6 D7 D8 1 0.02942 -0.01105 -0.06121 0.04120 -0.00896 D9 D10 D11 D12 D13 1 0.20177 0.00350 0.25064 0.05238 0.30516 D14 D15 D16 D17 D18 1 0.05221 0.04475 -0.20820 -0.07299 -0.12421 D19 D20 D21 D22 D23 1 0.02840 -0.00747 0.02193 0.02825 -0.00763 D24 D25 D26 D27 D28 1 0.02178 0.03785 0.00198 0.03138 0.12042 D29 D30 D31 D32 D33 1 0.16929 -0.11176 -0.08721 -0.08240 -0.11923 D34 D35 D36 D37 D38 1 -0.09468 -0.08987 -0.10813 -0.08358 -0.07876 D39 D40 D41 D42 D43 1 0.04406 0.17599 -0.07696 0.17323 -0.08718 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03779 -0.05067 -0.01543 -0.03498 2 R2 -0.24426 0.34812 -0.03241 0.00327 3 R3 -0.14874 0.12033 -0.00976 0.00935 4 R4 -0.15508 0.10322 -0.00458 0.01320 5 R5 0.00978 -0.03466 -0.00028 0.01432 6 R6 0.00110 -0.03990 -0.01755 0.01967 7 R7 -0.04409 0.03431 -0.00927 0.02372 8 R8 0.00232 -0.00773 -0.01249 0.03066 9 R9 -0.06480 -0.00725 0.01852 0.03163 10 R10 0.01536 -0.04084 0.02945 0.03342 11 R11 0.00227 -0.00933 0.00535 0.03732 12 R12 0.05966 -0.11974 -0.01231 0.04063 13 R13 -0.22635 0.29560 0.00624 0.04261 14 R14 -0.16453 0.04036 0.01328 0.05124 15 R15 -0.16875 0.08221 0.00032 0.05865 16 R16 0.00472 -0.01893 -0.00218 0.06666 17 R17 0.00121 -0.00994 0.03076 0.06921 18 R18 0.00789 -0.07349 0.00533 0.07375 19 R19 -0.00034 -0.00646 -0.00204 0.07532 20 R20 0.00476 -0.00209 0.00164 0.07778 21 R21 -0.03491 0.04437 0.00906 0.08073 22 R22 -0.10049 0.15899 0.00518 0.08354 23 R23 -0.27182 0.08209 0.00108 0.09010 24 R24 -0.00063 0.00180 0.01684 0.09936 25 R25 0.00381 0.00108 0.00868 0.13208 26 R26 -0.09032 0.16107 -0.00007 0.15989 27 R27 0.12472 -0.04945 -0.00430 0.16192 28 A1 -0.03275 0.06200 0.00052 0.19559 29 A2 -0.00193 0.00699 -0.00086 0.24445 30 A3 0.01496 -0.01562 -0.01502 0.26366 31 A4 0.00834 -0.00488 0.00341 0.31625 32 A5 -0.00485 0.01239 0.00051 0.32978 33 A6 -0.00356 -0.00654 0.00062 0.35607 34 A7 0.01838 -0.00884 0.00577 0.36077 35 A8 -0.00899 -0.00545 0.00091 0.36240 36 A9 -0.00972 0.01593 0.00368 0.36551 37 A10 -0.03884 0.05504 0.00019 0.37100 38 A11 0.00757 -0.02240 0.00198 0.37188 39 A12 0.02487 -0.01716 0.00001 0.37230 40 A13 -0.00999 0.06337 -0.00100 0.37776 41 A14 -0.00644 0.00639 0.00629 0.40996 42 A15 0.00865 -0.04600 0.00616 0.50524 43 A16 -0.00657 -0.00011 0.000001000.00000 44 A17 -0.00175 0.04114 0.000001000.00000 45 A18 0.00764 -0.03911 0.000001000.00000 46 A19 0.02414 -0.03101 0.000001000.00000 47 A20 0.08268 -0.08879 0.000001000.00000 48 A21 -0.02422 -0.11568 0.000001000.00000 49 A22 0.03727 -0.03107 0.000001000.00000 50 A23 0.07107 -0.06846 0.000001000.00000 51 A24 -0.03718 -0.08577 0.000001000.00000 52 A25 0.04597 -0.03652 0.000001000.00000 53 A26 0.01784 -0.11208 0.000001000.00000 54 A27 0.01469 -0.09113 0.000001000.00000 55 A28 0.01124 -0.02133 0.000001000.00000 56 A29 0.03427 -0.09538 0.000001000.00000 57 A30 0.03032 -0.10368 0.000001000.00000 58 D1 0.17894 -0.17552 0.000001000.00000 59 D2 0.18263 -0.22675 0.000001000.00000 60 D3 0.08550 0.08065 0.000001000.00000 61 D4 0.08919 0.02942 0.000001000.00000 62 D5 0.01489 -0.01105 0.000001000.00000 63 D6 0.02518 -0.06121 0.000001000.00000 64 D7 0.01113 0.04120 0.000001000.00000 65 D8 0.02142 -0.00896 0.000001000.00000 66 D9 -0.23928 0.20177 0.000001000.00000 67 D10 -0.15821 0.00350 0.000001000.00000 68 D11 -0.24940 0.25064 0.000001000.00000 69 D12 -0.16832 0.05238 0.000001000.00000 70 D13 -0.16889 0.30516 0.000001000.00000 71 D14 -0.07968 0.05221 0.000001000.00000 72 D15 -0.08324 0.04475 0.000001000.00000 73 D16 0.00597 -0.20820 0.000001000.00000 74 D17 0.07041 -0.07299 0.000001000.00000 75 D18 0.07410 -0.12421 0.000001000.00000 76 D19 -0.00648 0.02840 0.000001000.00000 77 D20 -0.00070 -0.00747 0.000001000.00000 78 D21 -0.01570 0.02193 0.000001000.00000 79 D22 -0.03389 0.02825 0.000001000.00000 80 D23 -0.02810 -0.00763 0.000001000.00000 81 D24 -0.04310 0.02178 0.000001000.00000 82 D25 -0.01870 0.03785 0.000001000.00000 83 D26 -0.01291 0.00198 0.000001000.00000 84 D27 -0.02791 0.03138 0.000001000.00000 85 D28 -0.13412 0.12042 0.000001000.00000 86 D29 -0.14423 0.16929 0.000001000.00000 87 D30 0.14997 -0.11176 0.000001000.00000 88 D31 0.14813 -0.08721 0.000001000.00000 89 D32 0.14870 -0.08240 0.000001000.00000 90 D33 0.18662 -0.11923 0.000001000.00000 91 D34 0.18478 -0.09468 0.000001000.00000 92 D35 0.18534 -0.08987 0.000001000.00000 93 D36 0.16512 -0.10813 0.000001000.00000 94 D37 0.16328 -0.08358 0.000001000.00000 95 D38 0.16384 -0.07876 0.000001000.00000 96 D39 -0.07927 0.04406 0.000001000.00000 97 D40 -0.12605 0.17599 0.000001000.00000 98 D41 -0.03685 -0.07696 0.000001000.00000 99 D42 -0.12210 0.17323 0.000001000.00000 100 D43 -0.03646 -0.08718 0.000001000.00000 RFO step: Lambda0=5.835900794D-03 Lambda=-5.59706705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.02507671 RMS(Int)= 0.00065572 Iteration 2 RMS(Cart)= 0.00060979 RMS(Int)= 0.00013993 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00013992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69625 -0.01047 0.00000 -0.02040 -0.02032 2.67593 R2 4.24976 -0.00315 0.00000 0.03851 0.03858 4.28835 R3 4.36029 0.00349 0.00000 0.03014 0.03020 4.39048 R4 4.35324 0.00831 0.00000 0.03728 0.03736 4.39060 R5 2.06566 0.00378 0.00000 0.00680 0.00691 2.07257 R6 2.05047 0.00681 0.00000 0.01080 0.01080 2.06127 R7 2.55381 0.00694 0.00000 0.01367 0.01374 2.56755 R8 2.08236 0.00350 0.00000 0.00501 0.00501 2.08737 R9 5.47629 -0.00185 0.00000 -0.00227 -0.00230 5.47399 R10 2.69451 -0.00983 0.00000 -0.01750 -0.01743 2.67708 R11 2.08102 0.00370 0.00000 0.00497 0.00497 2.08599 R12 5.44526 0.00155 0.00000 -0.00118 -0.00124 5.44401 R13 4.06674 -0.00427 0.00000 0.03028 0.03019 4.09693 R14 4.30494 0.01170 0.00000 0.04513 0.04515 4.35009 R15 4.29964 0.00519 0.00000 0.03164 0.03164 4.33128 R16 2.06823 0.00327 0.00000 0.00512 0.00526 2.07349 R17 2.05603 0.00290 0.00000 0.00531 0.00533 2.06136 R18 2.61040 0.00431 0.00000 -0.00888 -0.00882 2.60158 R19 2.07100 0.00263 0.00000 -0.00016 -0.00016 2.07084 R20 2.07167 0.00240 0.00000 0.00047 0.00047 2.07214 R21 6.71152 -0.00008 0.00000 -0.01786 -0.01791 6.69361 R22 5.20324 -0.00493 0.00000 0.00234 0.00227 5.20551 R23 3.25758 0.03451 0.00000 0.13506 0.13535 3.39293 R24 2.06381 0.00289 0.00000 0.00178 0.00176 2.06558 R25 2.06560 0.00211 0.00000 0.00100 0.00098 2.06658 R26 5.28362 -0.00536 0.00000 0.00062 0.00048 5.28410 R27 6.60998 -0.00164 0.00000 -0.03115 -0.03130 6.57868 A1 2.08642 -0.00061 0.00000 0.01098 0.01047 2.09688 A2 2.12829 -0.00166 0.00000 -0.01007 -0.01008 2.11821 A3 2.04358 -0.00148 0.00000 -0.00421 -0.00377 2.03981 A4 2.20563 0.00370 0.00000 0.00422 0.00412 2.20975 A5 2.02323 -0.00223 0.00000 0.00182 0.00179 2.02502 A6 2.05411 -0.00149 0.00000 -0.00566 -0.00570 2.04841 A7 2.20276 0.00368 0.00000 0.00381 0.00367 2.20643 A8 2.05680 -0.00151 0.00000 -0.00558 -0.00558 2.05121 A9 2.02293 -0.00222 0.00000 0.00242 0.00241 2.02535 A10 2.08533 -0.00036 0.00000 0.01054 0.01009 2.09542 A11 2.12664 0.00102 0.00000 -0.00519 -0.00523 2.12141 A12 2.06765 -0.00180 0.00000 -0.00703 -0.00671 2.06094 A13 2.06220 -0.00339 0.00000 0.00554 0.00547 2.06768 A14 2.09300 0.00048 0.00000 -0.00160 -0.00154 2.09146 A15 2.12347 0.00167 0.00000 -0.00505 -0.00510 2.11836 A16 2.11670 0.00105 0.00000 -0.00023 -0.00016 2.11654 A17 2.07924 -0.00158 0.00000 0.00961 0.00956 2.08880 A18 2.08720 0.00044 0.00000 -0.00941 -0.00943 2.07777 A19 1.83785 -0.00328 0.00000 -0.01550 -0.01554 1.82231 A20 1.89477 -0.00310 0.00000 -0.02511 -0.02497 1.86980 A21 1.16333 0.02346 0.00000 0.05521 0.05534 1.21868 A22 1.87758 -0.00279 0.00000 -0.01478 -0.01481 1.86277 A23 1.95196 -0.00214 0.00000 -0.01955 -0.01941 1.93255 A24 0.91828 0.01892 0.00000 0.05371 0.05359 0.97187 A25 1.94712 0.00059 0.00000 -0.00329 -0.00337 1.94375 A26 1.43413 0.00750 0.00000 0.00958 0.00962 1.44375 A27 1.43128 0.00418 0.00000 0.00250 0.00253 1.43381 A28 1.96645 0.00184 0.00000 0.00096 0.00090 1.96735 A29 1.38109 0.00275 0.00000 -0.00226 -0.00228 1.37882 A30 1.37727 0.00530 0.00000 0.00147 0.00146 1.37873 D1 1.39411 -0.00452 0.00000 -0.05359 -0.05370 1.34041 D2 -1.72442 -0.00316 0.00000 -0.07376 -0.07386 -1.79828 D3 -1.99235 -0.02291 0.00000 -0.07006 -0.07004 -2.06239 D4 1.17231 -0.02154 0.00000 -0.09023 -0.09020 1.08211 D5 -0.03706 -0.00080 0.00000 -0.00101 -0.00103 -0.03809 D6 -3.13691 0.00086 0.00000 -0.02083 -0.02076 3.12551 D7 3.08111 -0.00219 0.00000 0.01956 0.01946 3.10057 D8 -0.01875 -0.00053 0.00000 -0.00025 -0.00028 -0.01902 D9 -1.40988 0.00444 0.00000 0.05372 0.05383 -1.35606 D10 1.82386 0.01906 0.00000 0.07573 0.07554 1.89940 D11 1.69068 0.00281 0.00000 0.07303 0.07314 1.76381 D12 -1.35877 0.01744 0.00000 0.09504 0.09485 -1.26392 D13 3.10244 -0.01290 0.00000 -0.00434 -0.00432 3.09812 D14 -0.03034 -0.00107 0.00000 -0.00037 -0.00040 -0.03074 D15 0.06111 0.00076 0.00000 0.00817 0.00820 0.06931 D16 -3.07167 0.01259 0.00000 0.01215 0.01212 -3.05956 D17 -0.74051 0.00281 0.00000 -0.01445 -0.01452 -0.75503 D18 2.42414 0.00417 0.00000 -0.03462 -0.03468 2.38947 D19 0.63642 -0.00353 0.00000 0.00620 0.00621 0.64263 D20 2.72246 -0.00134 0.00000 0.00512 0.00519 2.72765 D21 -1.40760 -0.00376 0.00000 -0.00476 -0.00469 -1.41229 D22 -1.61738 0.00132 0.00000 0.01860 0.01824 -1.59914 D23 0.46866 0.00350 0.00000 0.01753 0.01723 0.48589 D24 2.62179 0.00109 0.00000 0.00765 0.00734 2.62913 D25 2.70711 -0.00244 0.00000 0.00471 0.00481 2.71192 D26 -1.49004 -0.00025 0.00000 0.00363 0.00380 -1.48624 D27 0.66309 -0.00267 0.00000 -0.00625 -0.00609 0.65700 D28 0.83905 -0.00169 0.00000 0.02023 0.02035 0.85940 D29 -2.34357 -0.00331 0.00000 0.03953 0.03966 -2.30391 D30 -0.69562 0.00347 0.00000 -0.01544 -0.01542 -0.71105 D31 1.35070 0.00265 0.00000 -0.00606 -0.00612 1.34458 D32 -2.77403 0.00136 0.00000 -0.01446 -0.01451 -2.78854 D33 1.62717 -0.00110 0.00000 -0.02954 -0.02921 1.59795 D34 -2.60970 -0.00192 0.00000 -0.02016 -0.01991 -2.62961 D35 -0.45124 -0.00322 0.00000 -0.02857 -0.02830 -0.47955 D36 -2.73827 0.00089 0.00000 -0.01736 -0.01741 -2.75568 D37 -0.69195 0.00007 0.00000 -0.00798 -0.00811 -0.70006 D38 1.46650 -0.00123 0.00000 -0.01638 -0.01649 1.45001 D39 0.02083 0.00007 0.00000 0.00541 0.00540 0.02623 D40 -1.56460 -0.00493 0.00000 0.00774 0.00775 -1.55685 D41 1.58580 0.00690 0.00000 0.01172 0.01167 1.59748 D42 -1.59531 -0.00789 0.00000 -0.00667 -0.00668 -1.60199 D43 1.64654 0.00577 0.00000 0.00584 0.00584 1.65238 Item Value Threshold Converged? Maximum Force 0.034513 0.000450 NO RMS Force 0.007350 0.000300 NO Maximum Displacement 0.138099 0.001800 NO RMS Displacement 0.025177 0.001200 NO Predicted change in Energy=-1.580020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479507 2.084537 1.205015 2 6 0 -1.890921 1.979729 1.159188 3 6 0 -2.610663 0.894908 0.770373 4 6 0 -2.089785 -0.332786 0.292521 5 6 0 -0.558567 -0.950158 1.697678 6 6 0 0.203634 0.119234 2.110888 7 1 0 -3.711140 0.972670 0.807849 8 1 0 -2.453950 2.877519 1.470773 9 1 0 1.101469 0.420580 1.565129 10 1 0 -0.083484 0.674167 3.008408 11 1 0 -1.426028 -1.237978 2.302273 12 1 0 -0.231416 -1.555730 0.844077 13 1 0 0.092241 2.230174 0.280480 14 1 0 0.046177 2.265448 2.143484 15 1 0 -1.724175 -0.410312 -0.739110 16 1 0 -2.135498 -1.243670 0.890938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416042 0.000000 3 C 2.479104 1.358691 0.000000 4 C 3.044518 2.477576 1.416647 0.000000 5 C 3.075441 3.263338 2.911230 2.168004 0.000000 6 C 2.269296 2.958773 3.212307 2.961512 1.376695 7 H 3.440558 2.109692 1.103857 2.144427 3.798391 8 H 2.144265 1.104588 2.108522 3.439034 4.277274 9 H 2.323342 3.398548 3.825774 3.517271 2.156898 10 H 2.323404 2.896711 3.382922 3.523527 2.140595 11 H 3.624773 3.446216 2.880848 2.301967 1.095839 12 H 3.666519 3.918254 3.416412 2.292017 1.096531 13 H 1.096755 2.183526 3.054280 3.366029 3.542106 14 H 1.090778 2.191535 3.289774 3.839169 3.302208 15 H 3.398984 3.056736 2.183575 1.097244 2.754635 16 H 3.730671 3.243775 2.194045 1.090826 1.795463 6 7 8 9 10 6 C 0.000000 7 H 4.213278 0.000000 8 H 3.883380 2.376646 0.000000 9 H 1.093055 4.903007 4.322784 0.000000 10 H 1.093586 4.253404 3.583042 1.884536 0.000000 11 H 2.129424 3.513119 4.322653 3.111661 2.440768 12 H 2.144663 4.301464 4.998610 2.490441 3.111054 13 H 2.796225 4.040439 2.884259 2.437928 3.145415 14 H 2.152230 4.191972 2.660415 2.202651 1.815787 15 H 3.481286 2.872934 4.028150 3.739540 4.232240 16 H 2.969397 2.720609 4.173945 3.701650 3.517462 11 12 13 14 15 11 H 0.000000 12 H 1.911648 0.000000 13 H 4.291954 3.841284 0.000000 14 H 3.803498 4.045605 1.863908 0.000000 15 H 3.166060 2.459023 3.363197 4.313141 0.000000 16 H 1.579636 1.930052 4.171699 4.317694 1.876361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.680171 1.451184 0.374336 2 6 0 1.463106 0.433397 -0.222568 3 6 0 1.192776 -0.898114 -0.228978 4 6 0 0.094582 -1.536390 0.398290 5 6 0 -1.681510 -0.437972 -0.184133 6 6 0 -1.455085 0.919971 -0.180823 7 1 0 1.902090 -1.560149 -0.755365 8 1 0 2.386287 0.766506 -0.729411 9 1 0 -1.616509 1.519884 0.718520 10 1 0 -1.118456 1.415037 -1.095985 11 1 0 -1.544699 -0.988083 -1.121962 12 1 0 -2.092404 -0.924644 0.708446 13 1 0 0.704315 1.598790 1.460845 14 1 0 0.236746 2.249674 -0.221975 15 1 0 0.105623 -1.710626 1.481556 16 1 0 -0.727233 -1.958839 -0.181414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3449719 3.5184774 2.1910513 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.9348633005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 11.763573 Diff= 0.743D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 6.386566 Diff=-0.538D+01 RMSDP= 0.606D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 6.016776 Diff=-0.370D+00 RMSDP= 0.298D-02. It= 4 PL= 0.249D-02 DiagD=F ESCF= 5.959878 Diff=-0.569D-01 RMSDP= 0.819D-03. It= 5 PL= 0.149D-02 DiagD=F ESCF= 5.971573 Diff= 0.117D-01 RMSDP= 0.632D-03. 3-point extrapolation. It= 6 PL= 0.959D-03 DiagD=F ESCF= 5.969730 Diff=-0.184D-02 RMSDP= 0.115D-02. It= 7 PL= 0.304D-02 DiagD=F ESCF= 5.967568 Diff=-0.216D-02 RMSDP= 0.781D-03. It= 8 PL= 0.118D-02 DiagD=F ESCF= 5.971473 Diff= 0.390D-02 RMSDP= 0.622D-03. It= 9 PL= 0.800D-03 DiagD=F ESCF= 5.969709 Diff=-0.176D-02 RMSDP= 0.142D-02. It= 10 PL= 0.398D-03 DiagD=F ESCF= 5.963880 Diff=-0.583D-02 RMSDP= 0.227D-03. It= 11 PL= 0.259D-03 DiagD=F ESCF= 5.966909 Diff= 0.303D-02 RMSDP= 0.183D-03. 3-point extrapolation. It= 12 PL= 0.213D-03 DiagD=F ESCF= 5.966756 Diff=-0.152D-03 RMSDP= 0.645D-03. It= 13 PL= 0.102D-02 DiagD=F ESCF= 5.966719 Diff=-0.375D-04 RMSDP= 0.197D-03. It= 14 PL= 0.236D-03 DiagD=F ESCF= 5.966802 Diff= 0.825D-04 RMSDP= 0.159D-03. It= 15 PL= 0.187D-03 DiagD=F ESCF= 5.966686 Diff=-0.115D-03 RMSDP= 0.642D-03. It= 16 PL= 0.364D-04 DiagD=F ESCF= 5.965643 Diff=-0.104D-02 RMSDP= 0.764D-05. It= 17 PL= 0.101D-04 DiagD=F ESCF= 5.966468 Diff= 0.825D-03 RMSDP= 0.559D-05. It= 18 PL= 0.504D-05 DiagD=F ESCF= 5.966468 Diff=-0.150D-06 RMSDP= 0.795D-05. It= 19 PL= 0.349D-05 DiagD=F ESCF= 5.966468 Diff=-0.219D-06 RMSDP= 0.278D-05. It= 20 PL= 0.259D-05 DiagD=F ESCF= 5.966468 Diff= 0.390D-07 RMSDP= 0.225D-05. 3-point extrapolation. It= 21 PL= 0.207D-05 DiagD=F ESCF= 5.966468 Diff=-0.231D-07 RMSDP= 0.923D-05. It= 22 PL= 0.113D-04 DiagD=F ESCF= 5.966468 Diff=-0.439D-08 RMSDP= 0.240D-05. It= 23 PL= 0.228D-05 DiagD=F ESCF= 5.966468 Diff= 0.990D-08 RMSDP= 0.194D-05. It= 24 PL= 0.181D-05 DiagD=F ESCF= 5.966468 Diff=-0.170D-07 RMSDP= 0.776D-05. It= 25 PL= 0.435D-06 DiagD=F ESCF= 5.966468 Diff=-0.153D-06 RMSDP= 0.962D-07. It= 26 PL= 0.115D-06 DiagD=F ESCF= 5.966468 Diff= 0.121D-06 RMSDP= 0.744D-07. Energy= 0.219267957824 NIter= 27. Dipole moment= -0.075958 0.008455 0.008835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007837364 -0.020344962 0.002933786 2 6 0.014240674 0.009909626 -0.008488734 3 6 0.000233493 -0.008994011 -0.016532949 4 6 0.007454747 0.015847616 0.006119711 5 6 0.012954292 0.024655481 -0.008406483 6 6 -0.016206471 0.014347020 -0.022548841 7 1 -0.002005451 -0.003775853 0.010238742 8 1 -0.001075343 -0.002168478 0.011282423 9 1 0.009421176 -0.006690147 0.005438052 10 1 0.006730791 -0.008884259 0.011836663 11 1 0.009751799 -0.011810504 0.018567011 12 1 0.008695142 -0.010435030 0.006450470 13 1 0.000780163 -0.012971166 0.001057556 14 1 -0.003167376 0.032087065 0.000286510 15 1 0.011234936 0.002557994 0.006748176 16 1 -0.051205209 -0.013330392 -0.024982094 ------------------------------------------------------------------- Cartesian Forces: Max 0.051205209 RMS 0.014200678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031189080 RMS 0.006429643 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.04215 0.00465 0.00963 0.01318 0.01430 Eigenvalues --- 0.01947 0.02377 0.03047 0.03226 0.03456 Eigenvalues --- 0.03812 0.04094 0.04313 0.05139 0.05879 Eigenvalues --- 0.06745 0.07046 0.07427 0.07612 0.07742 Eigenvalues --- 0.08031 0.08344 0.08967 0.09730 0.13203 Eigenvalues --- 0.15998 0.16202 0.19494 0.24502 0.26387 Eigenvalues --- 0.31859 0.33228 0.35596 0.36096 0.36265 Eigenvalues --- 0.36573 0.37172 0.37195 0.37230 0.37767 Eigenvalues --- 0.41048 0.504421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06136 0.33901 0.12128 0.10586 -0.03866 R6 R7 R8 R9 R10 1 -0.04351 0.03999 -0.01031 -0.01574 -0.05449 R11 R12 R13 R14 R15 1 -0.01204 -0.12474 0.29243 0.04666 0.08304 R16 R17 R18 R19 R20 1 -0.02076 -0.01070 -0.07346 -0.00656 -0.00191 R21 R22 R23 R24 R25 1 0.02256 0.14075 0.12101 0.00285 0.00181 R26 R27 A1 A2 A3 1 0.13528 -0.07025 0.06919 0.00177 -0.01629 A4 A5 A6 A7 A8 1 -0.00609 0.01447 -0.00825 -0.01064 -0.00657 A9 A10 A11 A12 A13 1 0.01809 0.06096 -0.02596 -0.01728 0.06795 A14 A15 A16 A17 A18 1 0.00862 -0.05062 -0.00068 0.04345 -0.04016 A19 A20 A21 A22 A23 1 -0.03320 -0.09619 -0.09934 -0.03403 -0.07638 A24 A25 A26 A27 A28 1 -0.06456 -0.03844 -0.10792 -0.08951 -0.02162 A29 A30 D1 D2 D3 1 -0.09100 -0.09858 -0.18745 -0.23965 0.05802 D4 D5 D6 D7 D8 1 0.00581 -0.01201 -0.06210 0.04085 -0.00924 D9 D10 D11 D12 D13 1 0.21555 0.03117 0.26472 0.08034 0.29332 D14 D15 D16 D17 D18 1 0.05161 0.04016 -0.20155 -0.07724 -0.12944 D19 D20 D21 D22 D23 1 0.03207 -0.00273 0.02152 0.02446 -0.01034 D24 D25 D26 D27 D28 1 0.01391 0.03401 -0.00078 0.02347 0.12484 D29 D30 D31 D32 D33 1 0.17402 -0.11377 -0.08351 -0.08754 -0.11818 D34 D35 D36 D37 D38 1 -0.08793 -0.09196 -0.10398 -0.07373 -0.07776 D39 D40 D41 D42 D43 1 0.04250 0.16935 -0.07237 0.16648 -0.08669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03635 -0.06136 -0.00392 -0.04215 2 R2 -0.24493 0.33901 -0.03126 0.00465 3 R3 -0.15312 0.12128 -0.01128 0.00963 4 R4 -0.15983 0.10586 -0.00460 0.01318 5 R5 0.00981 -0.03866 -0.00054 0.01430 6 R6 0.00190 -0.04351 -0.01954 0.01947 7 R7 -0.04588 0.03999 -0.00819 0.02377 8 R8 0.00316 -0.01031 -0.01311 0.03047 9 R9 -0.06546 -0.01574 0.01085 0.03226 10 R10 0.01477 -0.05449 0.02698 0.03456 11 R11 0.00309 -0.01204 -0.00573 0.03812 12 R12 0.05172 -0.12474 -0.01280 0.04094 13 R13 -0.22829 0.29243 0.00651 0.04313 14 R14 -0.16829 0.04666 0.01062 0.05139 15 R15 -0.17343 0.08304 0.00019 0.05879 16 R16 0.00520 -0.02076 0.00338 0.06745 17 R17 0.00180 -0.01070 0.02328 0.07046 18 R18 0.00737 -0.07346 -0.00661 0.07427 19 R19 0.00009 -0.00656 0.00524 0.07612 20 R20 0.00511 -0.00191 0.00515 0.07742 21 R21 -0.02567 0.02256 -0.00587 0.08031 22 R22 -0.09405 0.14075 0.00627 0.08344 23 R23 -0.28593 0.12101 0.00213 0.08967 24 R24 0.00000 0.00285 0.01266 0.09730 25 R25 0.00441 0.00181 0.00751 0.13203 26 R26 -0.08327 0.13528 -0.00004 0.15998 27 R27 0.12901 -0.07025 -0.00343 0.16202 28 A1 -0.03071 0.06919 0.00042 0.19494 29 A2 -0.00301 0.00177 -0.00060 0.24502 30 A3 0.01269 -0.01629 -0.01160 0.26387 31 A4 0.00969 -0.00609 0.00213 0.31859 32 A5 -0.00543 0.01447 -0.00008 0.33228 33 A6 -0.00426 -0.00825 0.00051 0.35596 34 A7 0.01890 -0.01064 0.00377 0.36096 35 A8 -0.00904 -0.00657 0.00078 0.36265 36 A9 -0.01001 0.01809 0.00248 0.36573 37 A10 -0.03702 0.06096 0.00074 0.37172 38 A11 0.00583 -0.02596 -0.00055 0.37195 39 A12 0.02331 -0.01728 0.00001 0.37230 40 A13 -0.00962 0.06795 -0.00151 0.37767 41 A14 -0.00683 0.00862 0.00505 0.41048 42 A15 0.00797 -0.05062 0.00524 0.50442 43 A16 -0.00640 -0.00068 0.000001000.00000 44 A17 -0.00114 0.04345 0.000001000.00000 45 A18 0.00662 -0.04016 0.000001000.00000 46 A19 0.02475 -0.03320 0.000001000.00000 47 A20 0.08561 -0.09619 0.000001000.00000 48 A21 -0.02883 -0.09934 0.000001000.00000 49 A22 0.03752 -0.03403 0.000001000.00000 50 A23 0.07488 -0.07638 0.000001000.00000 51 A24 -0.04297 -0.06456 0.000001000.00000 52 A25 0.04583 -0.03844 0.000001000.00000 53 A26 0.01701 -0.10792 0.000001000.00000 54 A27 0.01330 -0.08951 0.000001000.00000 55 A28 0.01152 -0.02162 0.000001000.00000 56 A29 0.03238 -0.09100 0.000001000.00000 57 A30 0.02834 -0.09858 0.000001000.00000 58 D1 0.18505 -0.18745 0.000001000.00000 59 D2 0.18756 -0.23965 0.000001000.00000 60 D3 0.09163 0.05802 0.000001000.00000 61 D4 0.09414 0.00581 0.000001000.00000 62 D5 0.01372 -0.01201 0.000001000.00000 63 D6 0.02301 -0.06210 0.000001000.00000 64 D7 0.01117 0.04085 0.000001000.00000 65 D8 0.02046 -0.00924 0.000001000.00000 66 D9 -0.24235 0.21555 0.000001000.00000 67 D10 -0.16141 0.03117 0.000001000.00000 68 D11 -0.25151 0.26472 0.000001000.00000 69 D12 -0.17057 0.08034 0.000001000.00000 70 D13 -0.16133 0.29332 0.000001000.00000 71 D14 -0.07588 0.05161 0.000001000.00000 72 D15 -0.07808 0.04016 0.000001000.00000 73 D16 0.00737 -0.20155 0.000001000.00000 74 D17 0.07134 -0.07724 0.000001000.00000 75 D18 0.07385 -0.12944 0.000001000.00000 76 D19 -0.00976 0.03207 0.000001000.00000 77 D20 -0.00453 -0.00273 0.000001000.00000 78 D21 -0.01904 0.02152 0.000001000.00000 79 D22 -0.03696 0.02446 0.000001000.00000 80 D23 -0.03172 -0.01034 0.000001000.00000 81 D24 -0.04623 0.01391 0.000001000.00000 82 D25 -0.02254 0.03401 0.000001000.00000 83 D26 -0.01730 -0.00078 0.000001000.00000 84 D27 -0.03181 0.02347 0.000001000.00000 85 D28 -0.13101 0.12484 0.000001000.00000 86 D29 -0.14018 0.17402 0.000001000.00000 87 D30 0.14410 -0.11377 0.000001000.00000 88 D31 0.14296 -0.08351 0.000001000.00000 89 D32 0.14379 -0.08754 0.000001000.00000 90 D33 0.18140 -0.11818 0.000001000.00000 91 D34 0.18027 -0.08793 0.000001000.00000 92 D35 0.18109 -0.09196 0.000001000.00000 93 D36 0.15951 -0.10398 0.000001000.00000 94 D37 0.15837 -0.07373 0.000001000.00000 95 D38 0.15920 -0.07776 0.000001000.00000 96 D39 -0.07418 0.04250 0.000001000.00000 97 D40 -0.11883 0.16935 0.000001000.00000 98 D41 -0.03338 -0.07237 0.000001000.00000 99 D42 -0.11668 0.16648 0.000001000.00000 100 D43 -0.03343 -0.08669 0.000001000.00000 RFO step: Lambda0=3.618509132D-04 Lambda=-5.04104275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02453330 RMS(Int)= 0.00079110 Iteration 2 RMS(Cart)= 0.00074187 RMS(Int)= 0.00015063 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00015062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67593 -0.00914 0.00000 -0.01833 -0.01834 2.65759 R2 4.28835 -0.00195 0.00000 -0.00732 -0.00727 4.28107 R3 4.39048 0.00338 0.00000 0.01504 0.01509 4.40557 R4 4.39060 0.00723 0.00000 0.02361 0.02357 4.41417 R5 2.07257 0.00214 0.00000 0.00711 0.00716 2.07973 R6 2.06127 0.00404 0.00000 0.01131 0.01131 2.07258 R7 2.56755 0.00648 0.00000 0.01155 0.01155 2.57910 R8 2.08737 0.00197 0.00000 0.00356 0.00356 2.09093 R9 5.47399 -0.00179 0.00000 -0.00546 -0.00541 5.46858 R10 2.67708 -0.00904 0.00000 -0.01846 -0.01850 2.65857 R11 2.08599 0.00208 0.00000 0.00360 0.00360 2.08958 R12 5.44401 0.00111 0.00000 0.01175 0.01181 5.45582 R13 4.09693 -0.00260 0.00000 -0.00631 -0.00641 4.09053 R14 4.35009 0.01019 0.00000 0.03909 0.03898 4.38906 R15 4.33128 0.00471 0.00000 0.01989 0.01988 4.35117 R16 2.07349 0.00212 0.00000 0.00518 0.00527 2.07877 R17 2.06136 0.00185 0.00000 0.00514 0.00514 2.06650 R18 2.60158 0.00302 0.00000 -0.00075 -0.00063 2.60095 R19 2.07084 0.00181 0.00000 0.00026 0.00029 2.07112 R20 2.07214 0.00169 0.00000 0.00054 0.00055 2.07269 R21 6.69361 -0.00180 0.00000 -0.03743 -0.03750 6.65611 R22 5.20551 -0.00458 0.00000 -0.02571 -0.02574 5.17976 R23 3.39293 0.03119 0.00000 0.13412 0.13443 3.52737 R24 2.06558 0.00222 0.00000 0.00179 0.00178 2.06735 R25 2.06658 0.00162 0.00000 0.00108 0.00108 2.06766 R26 5.28410 -0.00531 0.00000 -0.03118 -0.03120 5.25290 R27 6.57868 -0.00303 0.00000 -0.03661 -0.03673 6.54195 A1 2.09688 -0.00008 0.00000 0.00737 0.00702 2.10390 A2 2.11821 -0.00197 0.00000 -0.01472 -0.01530 2.10290 A3 2.03981 -0.00119 0.00000 -0.00300 -0.00300 2.03681 A4 2.20975 0.00279 0.00000 0.00306 0.00302 2.21277 A5 2.02502 -0.00139 0.00000 0.00212 0.00207 2.02709 A6 2.04841 -0.00140 0.00000 -0.00513 -0.00518 2.04323 A7 2.20643 0.00275 0.00000 0.00293 0.00287 2.20931 A8 2.05121 -0.00138 0.00000 -0.00496 -0.00499 2.04622 A9 2.02535 -0.00138 0.00000 0.00233 0.00230 2.02765 A10 2.09542 0.00008 0.00000 0.00672 0.00637 2.10179 A11 2.12141 0.00036 0.00000 -0.00600 -0.00660 2.11481 A12 2.06094 -0.00161 0.00000 -0.00532 -0.00532 2.05562 A13 2.06768 -0.00218 0.00000 0.00137 0.00114 2.06882 A14 2.09146 0.00043 0.00000 -0.00197 -0.00214 2.08932 A15 2.11836 0.00063 0.00000 -0.00375 -0.00419 2.11417 A16 2.11654 0.00074 0.00000 -0.00130 -0.00143 2.11511 A17 2.08880 -0.00082 0.00000 0.00667 0.00652 2.09532 A18 2.07777 -0.00003 0.00000 -0.00576 -0.00605 2.07172 A19 1.82231 -0.00283 0.00000 -0.01119 -0.01117 1.81114 A20 1.86980 -0.00302 0.00000 -0.01797 -0.01789 1.85191 A21 1.21868 0.01959 0.00000 0.07084 0.07113 1.28980 A22 1.86277 -0.00239 0.00000 -0.01028 -0.01020 1.85257 A23 1.93255 -0.00236 0.00000 -0.01531 -0.01521 1.91734 A24 0.97187 0.01633 0.00000 0.06807 0.06797 1.03984 A25 1.94375 0.00027 0.00000 -0.00034 -0.00041 1.94334 A26 1.44375 0.00612 0.00000 0.02303 0.02310 1.46685 A27 1.43381 0.00330 0.00000 0.01301 0.01308 1.44688 A28 1.96735 0.00133 0.00000 0.00251 0.00247 1.96982 A29 1.37882 0.00226 0.00000 0.01062 0.01063 1.38945 A30 1.37873 0.00429 0.00000 0.01504 0.01502 1.39376 D1 1.34041 -0.00496 0.00000 -0.03744 -0.03746 1.30295 D2 -1.79828 -0.00466 0.00000 -0.05504 -0.05513 -1.85340 D3 -2.06239 -0.01985 0.00000 -0.08473 -0.08454 -2.14693 D4 1.08211 -0.01955 0.00000 -0.10233 -0.10221 0.97990 D5 -0.03809 -0.00054 0.00000 0.00054 0.00054 -0.03755 D6 3.12551 -0.00003 0.00000 -0.01674 -0.01675 3.10876 D7 3.10057 -0.00085 0.00000 0.01836 0.01836 3.11892 D8 -0.01902 -0.00033 0.00000 0.00108 0.00107 -0.01795 D9 -1.35606 0.00493 0.00000 0.03438 0.03438 -1.32168 D10 1.89940 0.01728 0.00000 0.08290 0.08263 1.98202 D11 1.76381 0.00443 0.00000 0.05135 0.05142 1.81523 D12 -1.26392 0.01677 0.00000 0.09988 0.09967 -1.16425 D13 3.09812 -0.01054 0.00000 -0.04401 -0.04400 3.05412 D14 -0.03074 -0.00093 0.00000 -0.00717 -0.00717 -0.03791 D15 0.06931 0.00050 0.00000 -0.00073 -0.00072 0.06859 D16 -3.05956 0.01012 0.00000 0.03611 0.03611 -3.02344 D17 -0.75503 0.00139 0.00000 -0.00924 -0.00924 -0.76427 D18 2.38947 0.00169 0.00000 -0.02685 -0.02691 2.36256 D19 0.64263 -0.00220 0.00000 0.00695 0.00693 0.64956 D20 2.72765 -0.00054 0.00000 0.00951 0.00943 2.73708 D21 -1.41229 -0.00291 0.00000 -0.00586 -0.00583 -1.41812 D22 -1.59914 0.00131 0.00000 0.01513 0.01501 -1.58413 D23 0.48589 0.00298 0.00000 0.01769 0.01750 0.50339 D24 2.62913 0.00061 0.00000 0.00233 0.00225 2.63137 D25 2.71192 -0.00171 0.00000 0.00087 0.00108 2.71300 D26 -1.48624 -0.00005 0.00000 0.00343 0.00357 -1.48267 D27 0.65700 -0.00242 0.00000 -0.01193 -0.01168 0.64532 D28 0.85940 -0.00060 0.00000 0.00845 0.00851 0.86791 D29 -2.30391 -0.00111 0.00000 0.02543 0.02555 -2.27836 D30 -0.71105 0.00212 0.00000 -0.00379 -0.00379 -0.71484 D31 1.34458 0.00209 0.00000 0.00630 0.00622 1.35079 D32 -2.78854 0.00042 0.00000 -0.00647 -0.00637 -2.79491 D33 1.59795 -0.00143 0.00000 -0.01457 -0.01445 1.58350 D34 -2.62961 -0.00146 0.00000 -0.00449 -0.00444 -2.63405 D35 -0.47955 -0.00312 0.00000 -0.01726 -0.01702 -0.49657 D36 -2.75568 0.00042 0.00000 -0.00199 -0.00218 -2.75786 D37 -0.70006 0.00039 0.00000 0.00810 0.00783 -0.69223 D38 1.45001 -0.00128 0.00000 -0.00468 -0.00475 1.44526 D39 0.02623 0.00006 0.00000 -0.00147 -0.00148 0.02475 D40 -1.55685 -0.00389 0.00000 -0.01567 -0.01563 -1.57248 D41 1.59748 0.00573 0.00000 0.02117 0.02120 1.61868 D42 -1.60199 -0.00660 0.00000 -0.02981 -0.02986 -1.63184 D43 1.65238 0.00445 0.00000 0.01347 0.01343 1.66581 Item Value Threshold Converged? Maximum Force 0.031189 0.000450 NO RMS Force 0.006430 0.000300 NO Maximum Displacement 0.149547 0.001800 NO RMS Displacement 0.024636 0.001200 NO Predicted change in Energy=-1.692691D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476810 2.086688 1.198689 2 6 0 -1.878248 1.975785 1.160611 3 6 0 -2.601488 0.886596 0.769105 4 6 0 -2.088526 -0.330574 0.284741 5 6 0 -0.565803 -0.945693 1.694880 6 6 0 0.194921 0.123958 2.109027 7 1 0 -3.702943 0.961251 0.831788 8 1 0 -2.446872 2.863432 1.496813 9 1 0 1.103518 0.414158 1.573245 10 1 0 -0.078820 0.672919 3.015056 11 1 0 -1.420199 -1.249964 2.310203 12 1 0 -0.226391 -1.560263 0.852195 13 1 0 0.100310 2.205488 0.269164 14 1 0 0.035774 2.344585 2.133375 15 1 0 -1.698219 -0.401648 -0.741264 16 1 0 -2.201819 -1.258387 0.852338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406335 0.000000 3 C 2.477704 1.364802 0.000000 4 C 3.045667 2.476016 1.406855 0.000000 5 C 3.073997 3.246997 2.891082 2.164613 0.000000 6 C 2.265446 2.937140 3.193260 2.957829 1.376361 7 H 3.436446 2.113508 1.105761 2.138788 3.771341 8 H 2.138540 1.106473 2.112190 3.434997 4.252891 9 H 2.331327 3.391147 3.820590 3.521934 2.156530 10 H 2.335878 2.893850 3.384347 3.535610 2.144742 11 H 3.641249 3.454972 2.887095 2.322593 1.095991 12 H 3.671923 3.915021 3.411027 2.302539 1.096820 13 H 1.100544 2.182231 3.047807 3.350053 3.522260 14 H 1.096764 2.178477 3.307886 3.884144 3.373440 15 H 3.383353 3.049873 2.180983 1.100035 2.741012 16 H 3.779569 3.264904 2.183487 1.093544 1.866602 6 7 8 9 10 6 C 0.000000 7 H 4.186376 0.000000 8 H 3.854685 2.374503 0.000000 9 H 1.093996 4.893990 4.313937 0.000000 10 H 1.094158 4.240762 3.565260 1.882472 0.000000 11 H 2.129964 3.505154 4.316907 3.111520 2.448181 12 H 2.143299 4.294748 4.991507 2.487350 3.112369 13 H 2.779715 4.040966 2.903127 2.432266 3.149727 14 H 2.226456 4.193536 2.614946 2.276043 1.893399 15 H 3.461850 2.889794 4.028675 3.724544 4.229313 16 H 3.038833 2.679662 4.179090 3.773906 3.593663 11 12 13 14 15 11 H 0.000000 12 H 1.909777 0.000000 13 H 4.291612 3.824597 0.000000 14 H 3.882255 4.118008 1.870507 0.000000 15 H 3.179369 2.459223 3.324580 4.337289 0.000000 16 H 1.654198 1.998361 4.199800 4.430494 1.878079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.721346 1.432981 0.378600 2 6 0 1.463109 0.400372 -0.222468 3 6 0 1.156398 -0.929507 -0.228357 4 6 0 0.056751 -1.539192 0.402757 5 6 0 -1.684608 -0.395519 -0.184805 6 6 0 -1.420851 0.955332 -0.182728 7 1 0 1.838186 -1.603728 -0.779081 8 1 0 2.382999 0.707306 -0.755268 9 1 0 -1.582259 1.562671 0.712768 10 1 0 -1.087005 1.449860 -1.099881 11 1 0 -1.587163 -0.946530 -1.127189 12 1 0 -2.124179 -0.864910 0.703713 13 1 0 0.728704 1.563961 1.471297 14 1 0 0.366377 2.282634 -0.217200 15 1 0 0.053689 -1.691304 1.492220 16 1 0 -0.742221 -2.006755 -0.179366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3202847 3.5491753 2.2009006 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.8902076460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 11.278397 Diff= 0.694D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 5.914077 Diff=-0.536D+01 RMSDP= 0.599D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 5.548032 Diff=-0.366D+00 RMSDP= 0.276D-02. It= 4 PL= 0.209D-02 DiagD=F ESCF= 5.495865 Diff=-0.522D-01 RMSDP= 0.560D-03. It= 5 PL= 0.115D-02 DiagD=F ESCF= 5.508186 Diff= 0.123D-01 RMSDP= 0.398D-03. It= 6 PL= 0.688D-03 DiagD=F ESCF= 5.507427 Diff=-0.759D-03 RMSDP= 0.619D-03. It= 7 PL= 0.318D-03 DiagD=F ESCF= 5.506158 Diff=-0.127D-02 RMSDP= 0.174D-03. It= 8 PL= 0.225D-03 DiagD=F ESCF= 5.506533 Diff= 0.375D-03 RMSDP= 0.140D-03. 3-point extrapolation. It= 9 PL= 0.175D-03 DiagD=F ESCF= 5.506444 Diff=-0.891D-04 RMSDP= 0.494D-03. It= 10 PL= 0.841D-03 DiagD=F ESCF= 5.506422 Diff=-0.219D-04 RMSDP= 0.150D-03. It= 11 PL= 0.192D-03 DiagD=F ESCF= 5.506470 Diff= 0.482D-04 RMSDP= 0.121D-03. It= 12 PL= 0.149D-03 DiagD=F ESCF= 5.506403 Diff=-0.669D-04 RMSDP= 0.445D-03. It= 13 PL= 0.161D-04 DiagD=F ESCF= 5.505889 Diff=-0.514D-03 RMSDP= 0.118D-04. It= 14 PL= 0.902D-05 DiagD=F ESCF= 5.506281 Diff= 0.391D-03 RMSDP= 0.928D-05. It= 15 PL= 0.567D-05 DiagD=F ESCF= 5.506280 Diff=-0.404D-06 RMSDP= 0.164D-04. It= 16 PL= 0.509D-05 DiagD=F ESCF= 5.506279 Diff=-0.869D-06 RMSDP= 0.412D-05. It= 17 PL= 0.370D-05 DiagD=F ESCF= 5.506280 Diff= 0.308D-06 RMSDP= 0.332D-05. 3-point extrapolation. It= 18 PL= 0.296D-05 DiagD=F ESCF= 5.506280 Diff=-0.505D-07 RMSDP= 0.139D-04. It= 19 PL= 0.164D-04 DiagD=F ESCF= 5.506280 Diff=-0.928D-08 RMSDP= 0.352D-05. It= 20 PL= 0.322D-05 DiagD=F ESCF= 5.506280 Diff= 0.210D-07 RMSDP= 0.284D-05. It= 21 PL= 0.255D-05 DiagD=F ESCF= 5.506280 Diff=-0.369D-07 RMSDP= 0.114D-04. It= 22 PL= 0.487D-06 DiagD=F ESCF= 5.506279 Diff=-0.332D-06 RMSDP= 0.106D-06. It= 23 PL= 0.146D-06 DiagD=F ESCF= 5.506279 Diff= 0.264D-06 RMSDP= 0.718D-07. Energy= 0.202356005871 NIter= 24. Dipole moment= -0.084222 0.007298 0.017762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001858482 -0.016615912 0.004571573 2 6 0.008064902 0.009470734 -0.009464910 3 6 -0.002555486 -0.003165902 -0.014794703 4 6 0.009583125 0.008556432 0.005773349 5 6 0.011613923 0.023061988 -0.007477171 6 6 -0.014338581 0.014644383 -0.020755210 7 1 -0.000708654 -0.003912560 0.011022372 8 1 -0.000631747 -0.003527572 0.011408431 9 1 0.007909123 -0.005773498 0.005108732 10 1 0.005935269 -0.007306497 0.009577010 11 1 0.008181625 -0.010280077 0.014270766 12 1 0.006513040 -0.009102581 0.005888427 13 1 0.000105327 -0.014346432 0.003777489 14 1 -0.003743188 0.026292969 -0.003685635 15 1 0.011651557 0.002319319 0.008944607 16 1 -0.045721752 -0.010314793 -0.024165128 ------------------------------------------------------------------- Cartesian Forces: Max 0.045721752 RMS 0.012592893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027770917 RMS 0.005537405 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.04343 0.00651 0.01003 0.01310 0.01431 Eigenvalues --- 0.01844 0.02392 0.03004 0.03315 0.03484 Eigenvalues --- 0.03923 0.04112 0.04348 0.05200 0.05890 Eigenvalues --- 0.06813 0.07079 0.07439 0.07724 0.07763 Eigenvalues --- 0.08007 0.08377 0.08930 0.09587 0.13226 Eigenvalues --- 0.15999 0.16204 0.19442 0.24518 0.26624 Eigenvalues --- 0.32030 0.33398 0.35455 0.36045 0.36187 Eigenvalues --- 0.36531 0.37179 0.37229 0.37230 0.37781 Eigenvalues --- 0.41032 0.503881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05740 0.33423 0.12245 0.10661 -0.04080 R6 R7 R8 R9 R10 1 -0.04646 0.04027 -0.01105 -0.01646 -0.04902 R11 R12 R13 R14 R15 1 -0.01272 -0.12780 0.28787 0.04607 0.08244 R16 R17 R18 R19 R20 1 -0.02136 -0.01106 -0.07128 -0.00646 -0.00157 R21 R22 R23 R24 R25 1 0.01605 0.13016 0.13802 0.00343 0.00235 R26 R27 A1 A2 A3 1 0.12364 -0.07860 0.07322 0.00495 -0.01419 A4 A5 A6 A7 A8 1 -0.00721 0.01507 -0.00848 -0.01217 -0.00662 A9 A10 A11 A12 A13 1 0.01897 0.06458 -0.02533 -0.01497 0.07235 A14 A15 A16 A17 A18 1 0.01189 -0.04892 0.00105 0.04559 -0.03673 A19 A20 A21 A22 A23 1 -0.03472 -0.09830 -0.09346 -0.03667 -0.07908 A24 A25 A26 A27 A28 1 -0.05343 -0.03814 -0.10714 -0.08826 -0.02173 A29 A30 D1 D2 D3 1 -0.08859 -0.09659 -0.19206 -0.24372 0.04818 D4 D5 D6 D7 D8 1 -0.00348 -0.01242 -0.06119 0.03949 -0.00929 D9 D10 D11 D12 D13 1 0.22211 0.04523 0.27037 0.09349 0.28811 D14 D15 D16 D17 D18 1 0.05239 0.04079 -0.19493 -0.07955 -0.13121 D19 D20 D21 D22 D23 1 0.03388 0.00067 0.02190 0.02024 -0.01297 D24 D25 D26 D27 D28 1 0.00826 0.03436 0.00115 0.02237 0.12783 D29 D30 D31 D32 D33 1 0.17609 -0.11645 -0.08356 -0.09300 -0.11718 D34 D35 D36 D37 D38 1 -0.08429 -0.09373 -0.10448 -0.07159 -0.08103 D39 D40 D41 D42 D43 1 0.04354 0.16706 -0.06866 0.16459 -0.08273 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03469 -0.05740 -0.00002 -0.04343 2 R2 -0.24738 0.33423 -0.02983 0.00651 3 R3 -0.15635 0.12245 -0.01617 0.01003 4 R4 -0.16268 0.10661 -0.00367 0.01310 5 R5 0.00984 -0.04080 -0.00028 0.01431 6 R6 0.00278 -0.04646 -0.02005 0.01844 7 R7 -0.04712 0.04027 -0.00584 0.02392 8 R8 0.00379 -0.01105 -0.01241 0.03004 9 R9 -0.06605 -0.01646 -0.00549 0.03315 10 R10 0.01384 -0.04902 0.02175 0.03484 11 R11 0.00372 -0.01272 -0.00352 0.03923 12 R12 0.04677 -0.12780 -0.01053 0.04112 13 R13 -0.23153 0.28787 0.00283 0.04348 14 R14 -0.17026 0.04607 0.00845 0.05200 15 R15 -0.17628 0.08244 0.00029 0.05890 16 R16 0.00539 -0.02136 0.00849 0.06813 17 R17 0.00245 -0.01106 0.01351 0.07079 18 R18 0.00723 -0.07128 -0.00495 0.07439 19 R19 0.00005 -0.00646 0.00568 0.07724 20 R20 0.00536 -0.00157 0.00479 0.07763 21 R21 -0.02081 0.01605 -0.00237 0.08007 22 R22 -0.09081 0.13016 0.00658 0.08377 23 R23 -0.29172 0.13802 0.00206 0.08930 24 R24 0.00041 0.00343 0.00911 0.09587 25 R25 0.00504 0.00235 0.00612 0.13226 26 R26 -0.08005 0.12364 0.00003 0.15999 27 R27 0.13084 -0.07860 -0.00250 0.16204 28 A1 -0.02964 0.07322 0.00030 0.19442 29 A2 -0.00497 0.00495 -0.00054 0.24518 30 A3 0.00899 -0.01419 -0.00707 0.26624 31 A4 0.01026 -0.00721 0.00106 0.32030 32 A5 -0.00556 0.01507 -0.00055 0.33398 33 A6 -0.00469 -0.00848 0.00041 0.35455 34 A7 0.01901 -0.01217 0.00245 0.36045 35 A8 -0.00903 -0.00662 0.00058 0.36187 36 A9 -0.01002 0.01897 0.00166 0.36531 37 A10 -0.03579 0.06458 0.00046 0.37179 38 A11 0.00366 -0.02533 -0.00002 0.37229 39 A12 0.02052 -0.01497 0.00001 0.37230 40 A13 -0.01029 0.07235 -0.00168 0.37781 41 A14 -0.00821 0.01189 0.00400 0.41032 42 A15 0.00664 -0.04892 0.00329 0.50388 43 A16 -0.00693 0.00105 0.000001000.00000 44 A17 -0.00140 0.04559 0.000001000.00000 45 A18 0.00476 -0.03673 0.000001000.00000 46 A19 0.02503 -0.03472 0.000001000.00000 47 A20 0.08757 -0.09830 0.000001000.00000 48 A21 -0.02935 -0.09346 0.000001000.00000 49 A22 0.03741 -0.03667 0.000001000.00000 50 A23 0.07771 -0.07908 0.000001000.00000 51 A24 -0.04447 -0.05343 0.000001000.00000 52 A25 0.04568 -0.03814 0.000001000.00000 53 A26 0.01780 -0.10714 0.000001000.00000 54 A27 0.01335 -0.08826 0.000001000.00000 55 A28 0.01189 -0.02173 0.000001000.00000 56 A29 0.03187 -0.08859 0.000001000.00000 57 A30 0.02803 -0.09659 0.000001000.00000 58 D1 0.18879 -0.19206 0.000001000.00000 59 D2 0.18999 -0.24372 0.000001000.00000 60 D3 0.09315 0.04818 0.000001000.00000 61 D4 0.09436 -0.00348 0.000001000.00000 62 D5 0.01303 -0.01242 0.000001000.00000 63 D6 0.02103 -0.06119 0.000001000.00000 64 D7 0.01182 0.03949 0.000001000.00000 65 D8 0.01983 -0.00929 0.000001000.00000 66 D9 -0.24462 0.22211 0.000001000.00000 67 D10 -0.16130 0.04523 0.000001000.00000 68 D11 -0.25255 0.27037 0.000001000.00000 69 D12 -0.16924 0.09349 0.000001000.00000 70 D13 -0.15900 0.28811 0.000001000.00000 71 D14 -0.07393 0.05239 0.000001000.00000 72 D15 -0.07508 0.04079 0.000001000.00000 73 D16 0.00999 -0.19493 0.000001000.00000 74 D17 0.07201 -0.07955 0.000001000.00000 75 D18 0.07322 -0.13121 0.000001000.00000 76 D19 -0.01200 0.03388 0.000001000.00000 77 D20 -0.00705 0.00067 0.000001000.00000 78 D21 -0.02151 0.02190 0.000001000.00000 79 D22 -0.03822 0.02024 0.000001000.00000 80 D23 -0.03327 -0.01297 0.000001000.00000 81 D24 -0.04773 0.00826 0.000001000.00000 82 D25 -0.02573 0.03436 0.000001000.00000 83 D26 -0.02078 0.00115 0.000001000.00000 84 D27 -0.03524 0.02237 0.000001000.00000 85 D28 -0.12930 0.12783 0.000001000.00000 86 D29 -0.13723 0.17609 0.000001000.00000 87 D30 0.14028 -0.11645 0.000001000.00000 88 D31 0.14031 -0.08356 0.000001000.00000 89 D32 0.14062 -0.09300 0.000001000.00000 90 D33 0.17738 -0.11718 0.000001000.00000 91 D34 0.17741 -0.08429 0.000001000.00000 92 D35 0.17772 -0.09373 0.000001000.00000 93 D36 0.15629 -0.10448 0.000001000.00000 94 D37 0.15632 -0.07159 0.000001000.00000 95 D38 0.15663 -0.08103 0.000001000.00000 96 D39 -0.07126 0.04354 0.000001000.00000 97 D40 -0.11534 0.16706 0.000001000.00000 98 D41 -0.03027 -0.06866 0.000001000.00000 99 D42 -0.11493 0.16459 0.000001000.00000 100 D43 -0.03101 -0.08273 0.000001000.00000 RFO step: Lambda0=1.141172314D-08 Lambda=-4.44615691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.02363581 RMS(Int)= 0.00080643 Iteration 2 RMS(Cart)= 0.00075270 RMS(Int)= 0.00017687 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00017687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.00487 0.00000 -0.00582 -0.00587 2.65172 R2 4.28107 -0.00229 0.00000 -0.02713 -0.02711 4.25396 R3 4.40557 0.00280 0.00000 0.00851 0.00855 4.41411 R4 4.41417 0.00533 0.00000 0.01447 0.01442 4.42859 R5 2.07973 0.00053 0.00000 0.00304 0.00306 2.08278 R6 2.07258 0.00129 0.00000 0.00544 0.00544 2.07802 R7 2.57910 0.00437 0.00000 0.00765 0.00762 2.58672 R8 2.09093 0.00096 0.00000 0.00182 0.00182 2.09275 R9 5.46858 -0.00113 0.00000 -0.00355 -0.00351 5.46508 R10 2.65857 -0.00420 0.00000 -0.00380 -0.00386 2.65471 R11 2.08958 0.00107 0.00000 0.00200 0.00200 2.09159 R12 5.45582 0.00134 0.00000 0.01287 0.01293 5.46875 R13 4.09053 -0.00246 0.00000 -0.02487 -0.02492 4.06560 R14 4.38906 0.00767 0.00000 0.02515 0.02503 4.41409 R15 4.35117 0.00367 0.00000 0.01022 0.01022 4.36139 R16 2.07877 0.00110 0.00000 0.00339 0.00344 2.08220 R17 2.06650 0.00098 0.00000 0.00345 0.00343 2.06993 R18 2.60095 0.00303 0.00000 0.00545 0.00558 2.60653 R19 2.07112 0.00136 0.00000 0.00081 0.00085 2.07197 R20 2.07269 0.00127 0.00000 0.00089 0.00089 2.07358 R21 6.65611 -0.00279 0.00000 -0.04538 -0.04543 6.61067 R22 5.17976 -0.00510 0.00000 -0.04237 -0.04237 5.13740 R23 3.52737 0.02777 0.00000 0.12842 0.12862 3.65599 R24 2.06735 0.00171 0.00000 0.00200 0.00199 2.06934 R25 2.06766 0.00136 0.00000 0.00158 0.00159 2.06925 R26 5.25290 -0.00596 0.00000 -0.04678 -0.04676 5.20614 R27 6.54195 -0.00350 0.00000 -0.04173 -0.04181 6.50013 A1 2.10390 0.00039 0.00000 0.00685 0.00657 2.11047 A2 2.10290 -0.00229 0.00000 -0.01570 -0.01638 2.08653 A3 2.03681 -0.00118 0.00000 -0.00511 -0.00535 2.03146 A4 2.21277 0.00196 0.00000 0.00079 0.00074 2.21351 A5 2.02709 -0.00078 0.00000 0.00273 0.00271 2.02980 A6 2.04323 -0.00119 0.00000 -0.00371 -0.00373 2.03950 A7 2.20931 0.00180 0.00000 0.00045 0.00040 2.20971 A8 2.04622 -0.00113 0.00000 -0.00358 -0.00360 2.04262 A9 2.02765 -0.00067 0.00000 0.00318 0.00316 2.03081 A10 2.10179 0.00058 0.00000 0.00644 0.00612 2.10791 A11 2.11481 -0.00052 0.00000 -0.00866 -0.00948 2.10533 A12 2.05562 -0.00149 0.00000 -0.00556 -0.00575 2.04988 A13 2.06882 -0.00128 0.00000 0.00154 0.00125 2.07007 A14 2.08932 0.00014 0.00000 -0.00269 -0.00297 2.08635 A15 2.11417 -0.00016 0.00000 -0.00602 -0.00661 2.10756 A16 2.11511 0.00023 0.00000 -0.00319 -0.00344 2.11167 A17 2.09532 -0.00039 0.00000 0.00444 0.00421 2.09953 A18 2.07172 -0.00018 0.00000 -0.00327 -0.00376 2.06796 A19 1.81114 -0.00249 0.00000 -0.00870 -0.00865 1.80249 A20 1.85191 -0.00256 0.00000 -0.01448 -0.01444 1.83747 A21 1.28980 0.01602 0.00000 0.07068 0.07098 1.36079 A22 1.85257 -0.00239 0.00000 -0.00859 -0.00849 1.84408 A23 1.91734 -0.00231 0.00000 -0.01400 -0.01393 1.90341 A24 1.03984 0.01446 0.00000 0.07253 0.07259 1.11243 A25 1.94334 0.00038 0.00000 0.00179 0.00174 1.94508 A26 1.46685 0.00486 0.00000 0.02438 0.02445 1.49130 A27 1.44688 0.00278 0.00000 0.01645 0.01653 1.46341 A28 1.96982 0.00109 0.00000 0.00307 0.00304 1.97286 A29 1.38945 0.00219 0.00000 0.01619 0.01623 1.40567 A30 1.39376 0.00352 0.00000 0.01929 0.01930 1.41306 D1 1.30295 -0.00485 0.00000 -0.02949 -0.02949 1.27345 D2 -1.85340 -0.00519 0.00000 -0.04498 -0.04507 -1.89847 D3 -2.14693 -0.01675 0.00000 -0.08331 -0.08306 -2.22999 D4 0.97990 -0.01710 0.00000 -0.09880 -0.09864 0.88127 D5 -0.03755 -0.00024 0.00000 0.00110 0.00110 -0.03645 D6 3.10876 -0.00044 0.00000 -0.01403 -0.01407 3.09469 D7 3.11892 0.00010 0.00000 0.01667 0.01670 3.13563 D8 -0.01795 -0.00010 0.00000 0.00154 0.00153 -0.01642 D9 -1.32168 0.00502 0.00000 0.02769 0.02767 -1.29401 D10 1.98202 0.01567 0.00000 0.08520 0.08492 2.06694 D11 1.81523 0.00522 0.00000 0.04267 0.04274 1.85797 D12 -1.16425 0.01587 0.00000 0.10018 0.09999 -1.06426 D13 3.05412 -0.00896 0.00000 -0.05467 -0.05466 2.99946 D14 -0.03791 -0.00064 0.00000 -0.00642 -0.00642 -0.04433 D15 0.06859 0.00034 0.00000 -0.00307 -0.00307 0.06552 D16 -3.02344 0.00866 0.00000 0.04519 0.04518 -2.97827 D17 -0.76427 0.00028 0.00000 -0.00768 -0.00763 -0.77190 D18 2.36256 -0.00007 0.00000 -0.02317 -0.02320 2.33936 D19 0.64956 -0.00100 0.00000 0.00817 0.00815 0.65772 D20 2.73708 0.00011 0.00000 0.01096 0.01083 2.74791 D21 -1.41812 -0.00195 0.00000 -0.00411 -0.00408 -1.42219 D22 -1.58413 0.00131 0.00000 0.01277 0.01276 -1.57137 D23 0.50339 0.00242 0.00000 0.01556 0.01543 0.51882 D24 2.63137 0.00037 0.00000 0.00049 0.00053 2.63190 D25 2.71300 -0.00094 0.00000 0.00213 0.00232 2.71532 D26 -1.48267 0.00017 0.00000 0.00493 0.00499 -1.47768 D27 0.64532 -0.00189 0.00000 -0.01015 -0.00991 0.63541 D28 0.86791 0.00005 0.00000 0.00520 0.00519 0.87310 D29 -2.27836 0.00024 0.00000 0.02018 0.02025 -2.25811 D30 -0.71484 0.00097 0.00000 -0.00253 -0.00253 -0.71737 D31 1.35079 0.00151 0.00000 0.00876 0.00870 1.35949 D32 -2.79491 -0.00026 0.00000 -0.00599 -0.00582 -2.80073 D33 1.58350 -0.00168 0.00000 -0.01058 -0.01056 1.57294 D34 -2.63405 -0.00115 0.00000 0.00070 0.00067 -2.63339 D35 -0.49657 -0.00292 0.00000 -0.01404 -0.01385 -0.51042 D36 -2.75786 0.00000 0.00000 0.00130 0.00106 -2.75680 D37 -0.69223 0.00054 0.00000 0.01258 0.01229 -0.67994 D38 1.44526 -0.00124 0.00000 -0.00216 -0.00223 1.44302 D39 0.02475 0.00013 0.00000 -0.00251 -0.00253 0.02222 D40 -1.57248 -0.00337 0.00000 -0.02321 -0.02316 -1.59563 D41 1.61868 0.00495 0.00000 0.02504 0.02509 1.64377 D42 -1.63184 -0.00545 0.00000 -0.03397 -0.03403 -1.66588 D43 1.66581 0.00385 0.00000 0.01764 0.01756 1.68337 Item Value Threshold Converged? Maximum Force 0.027771 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.139444 0.001800 NO RMS Displacement 0.023702 0.001200 NO Predicted change in Energy=-1.500073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470833 2.085659 1.195251 2 6 0 -1.869131 1.972376 1.163878 3 6 0 -2.595195 0.880719 0.770411 4 6 0 -2.084497 -0.332585 0.279928 5 6 0 -0.574883 -0.938654 1.687895 6 6 0 0.185627 0.133904 2.104731 7 1 0 -3.696547 0.952426 0.853679 8 1 0 -2.440722 2.851131 1.520931 9 1 0 1.107949 0.408145 1.582007 10 1 0 -0.074585 0.672234 3.022069 11 1 0 -1.413916 -1.262555 2.315025 12 1 0 -0.220094 -1.563688 0.858737 13 1 0 0.110591 2.182234 0.263920 14 1 0 0.025727 2.418375 2.118255 15 1 0 -1.672983 -0.399826 -0.739983 16 1 0 -2.268124 -1.271565 0.813230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403229 0.000000 3 C 2.478968 1.368832 0.000000 4 C 3.047890 2.478022 1.404811 0.000000 5 C 3.065941 3.228586 2.869418 2.151423 0.000000 6 C 2.251098 2.913282 3.173502 2.949741 1.379314 7 H 3.436003 2.115649 1.106820 2.139894 3.743913 8 H 2.138334 1.107435 2.114158 3.435554 4.227493 9 H 2.335849 3.388902 3.820379 3.526443 2.158009 10 H 2.343511 2.891995 3.386282 3.545242 2.150647 11 H 3.654290 3.463688 2.893938 2.335838 1.096440 12 H 3.673397 3.913589 3.409404 2.307949 1.097290 13 H 1.102161 2.184780 3.044956 3.338110 3.498217 14 H 1.099640 2.168003 3.324200 3.924318 3.437381 15 H 3.371636 3.048032 2.184390 1.101855 2.718594 16 H 3.827159 3.287142 2.177415 1.095359 1.934666 6 7 8 9 10 6 C 0.000000 7 H 4.160093 0.000000 8 H 3.823853 2.372215 0.000000 9 H 1.095047 4.889774 4.308709 0.000000 10 H 1.094998 4.230724 3.549592 1.881997 0.000000 11 H 2.133743 3.500296 4.313621 3.112613 2.457057 12 H 2.144511 4.291453 4.986011 2.484943 3.114567 13 H 2.754972 4.044075 2.921763 2.424761 3.149885 14 H 2.290101 4.195651 2.574382 2.345164 1.968743 15 H 3.439723 2.909150 4.033593 3.711878 4.225781 16 H 3.108731 2.643513 4.186556 3.848417 3.670005 11 12 13 14 15 11 H 0.000000 12 H 1.907004 0.000000 13 H 4.289257 3.807242 0.000000 14 H 3.957340 4.183735 1.871236 0.000000 15 H 3.185041 2.453847 3.294843 4.358601 0.000000 16 H 1.727756 2.069259 4.229510 4.536574 1.877922 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.763456 1.410834 0.383191 2 6 0 1.466614 0.357697 -0.221395 3 6 0 1.116947 -0.965708 -0.227034 4 6 0 0.003139 -1.540601 0.407336 5 6 0 -1.684307 -0.345321 -0.186344 6 6 0 -1.375022 0.998870 -0.186580 7 1 0 1.769426 -1.656016 -0.795185 8 1 0 2.385953 0.634577 -0.773270 9 1 0 -1.541339 1.615846 0.702694 10 1 0 -1.042977 1.489100 -1.107688 11 1 0 -1.630763 -0.896484 -1.132670 12 1 0 -2.160393 -0.790744 0.696257 13 1 0 0.754264 1.530348 1.478814 14 1 0 0.507930 2.302172 -0.207938 15 1 0 -0.016700 -1.672949 1.501033 16 1 0 -0.770359 -2.050474 -0.177080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2942044 3.5872420 2.2124197 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.8502623638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.697D+00 DiagD=T ESCF= 10.871548 Diff= 0.654D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 5.502136 Diff=-0.537D+01 RMSDP= 0.597D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 5.135958 Diff=-0.366D+00 RMSDP= 0.266D-02. It= 4 PL= 0.203D-02 DiagD=F ESCF= 5.085610 Diff=-0.503D-01 RMSDP= 0.383D-03. It= 5 PL= 0.962D-03 DiagD=F ESCF= 5.098331 Diff= 0.127D-01 RMSDP= 0.223D-03. It= 6 PL= 0.519D-03 DiagD=F ESCF= 5.098066 Diff=-0.265D-03 RMSDP= 0.276D-03. It= 7 PL= 0.172D-03 DiagD=F ESCF= 5.097793 Diff=-0.273D-03 RMSDP= 0.694D-04. It= 8 PL= 0.117D-03 DiagD=F ESCF= 5.097880 Diff= 0.871D-04 RMSDP= 0.543D-04. 3-point extrapolation. It= 9 PL= 0.861D-04 DiagD=F ESCF= 5.097866 Diff=-0.135D-04 RMSDP= 0.154D-03. It= 10 PL= 0.351D-03 DiagD=F ESCF= 5.097861 Diff=-0.501D-05 RMSDP= 0.601D-04. It= 11 PL= 0.964D-04 DiagD=F ESCF= 5.097872 Diff= 0.105D-04 RMSDP= 0.477D-04. It= 12 PL= 0.716D-04 DiagD=F ESCF= 5.097861 Diff=-0.104D-04 RMSDP= 0.146D-03. It= 13 PL= 0.742D-05 DiagD=F ESCF= 5.097804 Diff=-0.577D-04 RMSDP= 0.910D-05. It= 14 PL= 0.451D-05 DiagD=F ESCF= 5.097844 Diff= 0.401D-04 RMSDP= 0.719D-05. 3-point extrapolation. It= 15 PL= 0.460D-05 DiagD=F ESCF= 5.097843 Diff=-0.243D-06 RMSDP= 0.208D-04. It= 16 PL= 0.200D-04 DiagD=F ESCF= 5.097843 Diff=-0.861D-07 RMSDP= 0.796D-05. It= 17 PL= 0.537D-05 DiagD=F ESCF= 5.097844 Diff= 0.180D-06 RMSDP= 0.632D-05. It= 18 PL= 0.456D-05 DiagD=F ESCF= 5.097843 Diff=-0.187D-06 RMSDP= 0.261D-04. It= 19 PL= 0.192D-05 DiagD=F ESCF= 5.097842 Diff=-0.175D-05 RMSDP= 0.664D-06. It= 20 PL= 0.790D-06 DiagD=F ESCF= 5.097843 Diff= 0.142D-05 RMSDP= 0.383D-06. It= 21 PL= 0.434D-06 DiagD=F ESCF= 5.097843 Diff=-0.748D-09 RMSDP= 0.562D-06. It= 22 PL= 0.758D-07 DiagD=F ESCF= 5.097843 Diff=-0.102D-08 RMSDP= 0.491D-07. Energy= 0.187345950447 NIter= 23. Dipole moment= -0.093397 0.006663 0.024067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567363 -0.016072908 0.006496966 2 6 0.003870224 0.006731074 -0.010166372 3 6 -0.002127868 0.000371040 -0.013163297 4 6 0.011756321 0.004666294 0.008913162 5 6 0.007944492 0.022160572 -0.009302025 6 6 -0.013068111 0.017546404 -0.020167295 7 1 0.000256898 -0.004012852 0.010468559 8 1 -0.000068762 -0.003993519 0.010621003 9 1 0.006618885 -0.005284051 0.005040068 10 1 0.005362027 -0.006488061 0.007709774 11 1 0.007071181 -0.008831055 0.010877596 12 1 0.005147331 -0.008046382 0.005650921 13 1 -0.000482567 -0.014423635 0.005039691 14 1 -0.003393710 0.021140182 -0.005435599 15 1 0.010988373 0.002274472 0.010302549 16 1 -0.040442078 -0.007737575 -0.022885701 ------------------------------------------------------------------- Cartesian Forces: Max 0.040442078 RMS 0.011576104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024100334 RMS 0.004867203 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.04358 0.00718 0.01050 0.01313 0.01434 Eigenvalues --- 0.01706 0.02416 0.02976 0.03386 0.03566 Eigenvalues --- 0.04025 0.04151 0.04399 0.05268 0.05898 Eigenvalues --- 0.06826 0.07121 0.07494 0.07685 0.07859 Eigenvalues --- 0.08013 0.08404 0.08902 0.09512 0.13343 Eigenvalues --- 0.15996 0.16201 0.19391 0.24506 0.26665 Eigenvalues --- 0.32158 0.33505 0.35271 0.35957 0.36066 Eigenvalues --- 0.36458 0.37167 0.37197 0.37230 0.37784 Eigenvalues --- 0.40979 0.503821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05622 0.34155 0.12151 0.10462 -0.04092 R6 R7 R8 R9 R10 1 -0.04713 0.03941 -0.01118 -0.01610 -0.04804 R11 R12 R13 R14 R15 1 -0.01286 -0.13216 0.29517 0.04401 0.08196 R16 R17 R18 R19 R20 1 -0.02156 -0.01140 -0.07232 -0.00671 -0.00163 R21 R22 R23 R24 R25 1 0.03091 0.14109 0.11132 0.00324 0.00217 R26 R27 A1 A2 A3 1 0.13475 -0.06633 0.07375 0.01384 -0.00861 A4 A5 A6 A7 A8 1 -0.00679 0.01393 -0.00823 -0.01191 -0.00627 A9 A10 A11 A12 A13 1 0.01783 0.06475 -0.01933 -0.01006 0.07422 A14 A15 A16 A17 A18 1 0.01677 -0.04189 0.00554 0.04657 -0.03162 A19 A20 A21 A22 A23 1 -0.03363 -0.09451 -0.10893 -0.03630 -0.07528 A24 A25 A26 A27 A28 1 -0.06885 -0.03867 -0.11259 -0.09238 -0.02259 A29 A30 D1 D2 D3 1 -0.09269 -0.10142 -0.18470 -0.22951 0.06505 D4 D5 D6 D7 D8 1 0.02024 -0.01329 -0.05468 0.03140 -0.00999 D9 D10 D11 D12 D13 1 0.21612 0.02673 0.25739 0.06800 0.30006 D14 D15 D16 D17 D18 1 0.05381 0.04308 -0.20318 -0.07747 -0.12228 D19 D20 D21 D22 D23 1 0.03093 -0.00077 0.02189 0.01166 -0.02005 D24 D25 D26 D27 D28 1 0.00261 0.03237 0.00066 0.02332 0.12726 D29 D30 D31 D32 D33 1 0.16852 -0.11592 -0.08611 -0.09421 -0.11107 D34 D35 D36 D37 D38 1 -0.08126 -0.08936 -0.10481 -0.07501 -0.08311 D39 D40 D41 D42 D43 1 0.04532 0.17286 -0.07339 0.17251 -0.08447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03354 -0.05622 -0.00450 -0.04358 2 R2 -0.25091 0.34155 -0.02918 0.00718 3 R3 -0.15914 0.12151 -0.02056 0.01050 4 R4 -0.16496 0.10462 -0.00173 0.01313 5 R5 0.00977 -0.04092 0.00124 0.01434 6 R6 0.00338 -0.04713 -0.01500 0.01706 7 R7 -0.04825 0.03941 -0.00333 0.02416 8 R8 0.00427 -0.01118 -0.00838 0.02976 9 R9 -0.06646 -0.01610 -0.00139 0.03386 10 R10 0.01337 -0.04804 0.01731 0.03566 11 R11 0.00420 -0.01286 -0.00067 0.04025 12 R12 0.04351 -0.13216 0.00859 0.04151 13 R13 -0.23584 0.29517 -0.00046 0.04399 14 R14 -0.17227 0.04401 0.00739 0.05268 15 R15 -0.17872 0.08196 0.00040 0.05898 16 R16 0.00542 -0.02156 0.00903 0.06826 17 R17 0.00300 -0.01140 0.00621 0.07121 18 R18 0.00733 -0.07232 -0.00458 0.07494 19 R19 0.00003 -0.00671 0.00482 0.07685 20 R20 0.00561 -0.00163 -0.00165 0.07859 21 R21 -0.01816 0.03091 -0.00064 0.08013 22 R22 -0.08981 0.14109 0.00537 0.08404 23 R23 -0.29361 0.11132 0.00160 0.08902 24 R24 0.00076 0.00324 0.00752 0.09512 25 R25 0.00564 0.00217 0.00551 0.13343 26 R26 -0.07931 0.13475 -0.00001 0.15996 27 R27 0.13143 -0.06633 -0.00180 0.16201 28 A1 -0.02898 0.07375 0.00021 0.19391 29 A2 -0.00723 0.01384 -0.00025 0.24506 30 A3 0.00491 -0.00861 -0.00485 0.26665 31 A4 0.01041 -0.00679 0.00063 0.32158 32 A5 -0.00545 0.01393 -0.00037 0.33505 33 A6 -0.00496 -0.00823 0.00035 0.35271 34 A7 0.01897 -0.01191 0.00165 0.35957 35 A8 -0.00902 -0.00627 -0.00053 0.36066 36 A9 -0.00990 0.01783 0.00109 0.36458 37 A10 -0.03469 0.06475 0.00001 0.37167 38 A11 0.00103 -0.01933 -0.00004 0.37197 39 A12 0.01716 -0.01006 0.00002 0.37230 40 A13 -0.01126 0.07422 -0.00137 0.37784 41 A14 -0.01001 0.01677 0.00368 0.40979 42 A15 0.00503 -0.04189 0.00053 0.50382 43 A16 -0.00784 0.00554 0.000001000.00000 44 A17 -0.00204 0.04657 0.000001000.00000 45 A18 0.00273 -0.03162 0.000001000.00000 46 A19 0.02510 -0.03363 0.000001000.00000 47 A20 0.08902 -0.09451 0.000001000.00000 48 A21 -0.02814 -0.10893 0.000001000.00000 49 A22 0.03714 -0.03630 0.000001000.00000 50 A23 0.07990 -0.07528 0.000001000.00000 51 A24 -0.04391 -0.06885 0.000001000.00000 52 A25 0.04583 -0.03867 0.000001000.00000 53 A26 0.01900 -0.11259 0.000001000.00000 54 A27 0.01405 -0.09238 0.000001000.00000 55 A28 0.01248 -0.02259 0.000001000.00000 56 A29 0.03207 -0.09269 0.000001000.00000 57 A30 0.02845 -0.10142 0.000001000.00000 58 D1 0.19136 -0.18470 0.000001000.00000 59 D2 0.19128 -0.22951 0.000001000.00000 60 D3 0.09269 0.06505 0.000001000.00000 61 D4 0.09262 0.02024 0.000001000.00000 62 D5 0.01253 -0.01329 0.000001000.00000 63 D6 0.01926 -0.05468 0.000001000.00000 64 D7 0.01260 0.03140 0.000001000.00000 65 D8 0.01934 -0.00999 0.000001000.00000 66 D9 -0.24631 0.21612 0.000001000.00000 67 D10 -0.15948 0.02673 0.000001000.00000 68 D11 -0.25301 0.25739 0.000001000.00000 69 D12 -0.16618 0.06800 0.000001000.00000 70 D13 -0.15905 0.30006 0.000001000.00000 71 D14 -0.07265 0.05381 0.000001000.00000 72 D15 -0.07303 0.04308 0.000001000.00000 73 D16 0.01336 -0.20318 0.000001000.00000 74 D17 0.07238 -0.07747 0.000001000.00000 75 D18 0.07231 -0.12228 0.000001000.00000 76 D19 -0.01368 0.03093 0.000001000.00000 77 D20 -0.00891 -0.00077 0.000001000.00000 78 D21 -0.02348 0.02189 0.000001000.00000 79 D22 -0.03882 0.01166 0.000001000.00000 80 D23 -0.03405 -0.02005 0.000001000.00000 81 D24 -0.04862 0.00261 0.000001000.00000 82 D25 -0.02841 0.03237 0.000001000.00000 83 D26 -0.02365 0.00066 0.000001000.00000 84 D27 -0.03821 0.02332 0.000001000.00000 85 D28 -0.12796 0.12726 0.000001000.00000 86 D29 -0.13466 0.16852 0.000001000.00000 87 D30 0.13720 -0.11592 0.000001000.00000 88 D31 0.13852 -0.08611 0.000001000.00000 89 D32 0.13806 -0.09421 0.000001000.00000 90 D33 0.17380 -0.11107 0.000001000.00000 91 D34 0.17512 -0.08126 0.000001000.00000 92 D35 0.17466 -0.08936 0.000001000.00000 93 D36 0.15414 -0.10481 0.000001000.00000 94 D37 0.15546 -0.07501 0.000001000.00000 95 D38 0.15500 -0.08311 0.000001000.00000 96 D39 -0.06925 0.04532 0.000001000.00000 97 D40 -0.11360 0.17286 0.000001000.00000 98 D41 -0.02720 -0.07339 0.000001000.00000 99 D42 -0.11470 0.17251 0.000001000.00000 100 D43 -0.02869 -0.08447 0.000001000.00000 RFO step: Lambda0=4.590648238D-04 Lambda=-3.97736499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.02419315 RMS(Int)= 0.00075360 Iteration 2 RMS(Cart)= 0.00071025 RMS(Int)= 0.00012494 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00012494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 -0.00329 0.00000 -0.00817 -0.00819 2.64353 R2 4.25396 -0.00396 0.00000 -0.01590 -0.01589 4.23807 R3 4.41411 0.00193 0.00000 0.01297 0.01299 4.42711 R4 4.42859 0.00366 0.00000 0.01548 0.01550 4.44409 R5 2.08278 0.00020 0.00000 -0.00187 -0.00187 2.08091 R6 2.07802 0.00030 0.00000 -0.00134 -0.00134 2.07668 R7 2.58672 0.00066 0.00000 0.00265 0.00264 2.58936 R8 2.09275 0.00029 0.00000 -0.00065 -0.00065 2.09210 R9 5.46508 -0.00080 0.00000 -0.00653 -0.00651 5.45857 R10 2.65471 -0.00338 0.00000 -0.00946 -0.00947 2.64524 R11 2.09159 0.00027 0.00000 -0.00090 -0.00090 2.09069 R12 5.46875 0.00084 0.00000 -0.00817 -0.00817 5.46058 R13 4.06560 -0.00336 0.00000 -0.01671 -0.01672 4.04888 R14 4.41409 0.00559 0.00000 0.01529 0.01523 4.42932 R15 4.36139 0.00270 0.00000 0.00869 0.00872 4.37011 R16 2.08220 0.00054 0.00000 0.00006 0.00010 2.08230 R17 2.06993 0.00048 0.00000 0.00112 0.00111 2.07104 R18 2.60653 0.00356 0.00000 0.00421 0.00433 2.61086 R19 2.07197 0.00103 0.00000 0.00073 0.00076 2.07273 R20 2.07358 0.00096 0.00000 0.00127 0.00126 2.07483 R21 6.61067 -0.00397 0.00000 -0.05107 -0.05109 6.55958 R22 5.13740 -0.00563 0.00000 -0.04171 -0.04167 5.09573 R23 3.65599 0.02410 0.00000 0.13103 0.13111 3.78710 R24 2.06934 0.00125 0.00000 0.00220 0.00219 2.07153 R25 2.06925 0.00097 0.00000 0.00174 0.00173 2.07098 R26 5.20614 -0.00632 0.00000 -0.04419 -0.04418 5.16196 R27 6.50013 -0.00414 0.00000 -0.05517 -0.05530 6.44483 A1 2.11047 0.00016 0.00000 0.01007 0.00986 2.12034 A2 2.08653 -0.00213 0.00000 -0.01326 -0.01351 2.07302 A3 2.03146 -0.00108 0.00000 -0.00674 -0.00668 2.02478 A4 2.21351 0.00147 0.00000 -0.00148 -0.00157 2.21195 A5 2.02980 -0.00070 0.00000 0.00262 0.00261 2.03241 A6 2.03950 -0.00078 0.00000 -0.00154 -0.00155 2.03795 A7 2.20971 0.00127 0.00000 -0.00290 -0.00299 2.20672 A8 2.04262 -0.00061 0.00000 -0.00033 -0.00034 2.04228 A9 2.03081 -0.00066 0.00000 0.00309 0.00308 2.03389 A10 2.10791 0.00031 0.00000 0.00872 0.00842 2.11633 A11 2.10533 -0.00096 0.00000 -0.01267 -0.01339 2.09195 A12 2.04988 -0.00122 0.00000 -0.00550 -0.00555 2.04433 A13 2.07007 -0.00082 0.00000 0.00768 0.00758 2.07764 A14 2.08635 -0.00011 0.00000 -0.00270 -0.00280 2.08356 A15 2.10756 -0.00062 0.00000 -0.01125 -0.01153 2.09603 A16 2.11167 -0.00014 0.00000 -0.00470 -0.00479 2.10688 A17 2.09953 -0.00040 0.00000 0.00579 0.00569 2.10522 A18 2.06796 -0.00009 0.00000 -0.00391 -0.00419 2.06377 A19 1.80249 -0.00178 0.00000 -0.00880 -0.00878 1.79371 A20 1.83747 -0.00170 0.00000 -0.01728 -0.01722 1.82025 A21 1.36079 0.01274 0.00000 0.05491 0.05511 1.41589 A22 1.84408 -0.00178 0.00000 -0.00881 -0.00879 1.83530 A23 1.90341 -0.00186 0.00000 -0.01690 -0.01681 1.88660 A24 1.11243 0.01306 0.00000 0.07041 0.07066 1.18309 A25 1.94508 0.00012 0.00000 -0.00123 -0.00130 1.94378 A26 1.49130 0.00428 0.00000 0.01565 0.01566 1.50696 A27 1.46341 0.00276 0.00000 0.01194 0.01198 1.47539 A28 1.97286 0.00032 0.00000 -0.00119 -0.00125 1.97161 A29 1.40567 0.00257 0.00000 0.01341 0.01344 1.41911 A30 1.41306 0.00349 0.00000 0.01479 0.01482 1.42788 D1 1.27345 -0.00411 0.00000 -0.03898 -0.03901 1.23445 D2 -1.89847 -0.00468 0.00000 -0.05549 -0.05557 -1.95405 D3 -2.22999 -0.01405 0.00000 -0.07206 -0.07193 -2.30193 D4 0.88127 -0.01461 0.00000 -0.08857 -0.08850 0.79277 D5 -0.03645 0.00011 0.00000 0.00142 0.00141 -0.03503 D6 3.09469 -0.00043 0.00000 -0.01493 -0.01498 3.07971 D7 3.13563 0.00068 0.00000 0.01795 0.01796 -3.12960 D8 -0.01642 0.00014 0.00000 0.00159 0.00157 -0.01485 D9 -1.29401 0.00427 0.00000 0.04012 0.04013 -1.25388 D10 2.06694 0.01452 0.00000 0.09173 0.09150 2.15844 D11 1.85797 0.00481 0.00000 0.05640 0.05648 1.91445 D12 -1.06426 0.01505 0.00000 0.10801 0.10784 -0.95642 D13 2.99946 -0.00818 0.00000 -0.03377 -0.03377 2.96569 D14 -0.04433 -0.00046 0.00000 0.00048 0.00044 -0.04388 D15 0.06552 0.00021 0.00000 0.00103 0.00102 0.06655 D16 -2.97827 0.00792 0.00000 0.03527 0.03524 -2.94303 D17 -0.77190 -0.00057 0.00000 -0.01530 -0.01525 -0.78715 D18 2.33936 -0.00114 0.00000 -0.03181 -0.03182 2.30754 D19 0.65772 -0.00048 0.00000 0.01076 0.01076 0.66847 D20 2.74791 0.00040 0.00000 0.01088 0.01082 2.75872 D21 -1.42219 -0.00145 0.00000 -0.00137 -0.00131 -1.42351 D22 -1.57137 0.00115 0.00000 0.01258 0.01248 -1.55889 D23 0.51882 0.00203 0.00000 0.01270 0.01254 0.53136 D24 2.63190 0.00018 0.00000 0.00045 0.00041 2.63231 D25 2.71532 -0.00051 0.00000 0.00654 0.00665 2.72197 D26 -1.47768 0.00037 0.00000 0.00666 0.00671 -1.47097 D27 0.63541 -0.00148 0.00000 -0.00559 -0.00542 0.62999 D28 0.87310 0.00031 0.00000 0.01525 0.01521 0.88831 D29 -2.25811 0.00085 0.00000 0.03153 0.03156 -2.22655 D30 -0.71737 0.00037 0.00000 -0.01447 -0.01442 -0.73179 D31 1.35949 0.00123 0.00000 0.00002 0.00002 1.35951 D32 -2.80073 -0.00060 0.00000 -0.01610 -0.01598 -2.81671 D33 1.57294 -0.00175 0.00000 -0.02115 -0.02103 1.55191 D34 -2.63339 -0.00089 0.00000 -0.00665 -0.00659 -2.63998 D35 -0.51042 -0.00272 0.00000 -0.02277 -0.02259 -0.53301 D36 -2.75680 -0.00013 0.00000 -0.00848 -0.00871 -2.76551 D37 -0.67994 0.00074 0.00000 0.00601 0.00573 -0.67421 D38 1.44302 -0.00109 0.00000 -0.01010 -0.01026 1.43276 D39 0.02222 0.00013 0.00000 0.00217 0.00214 0.02436 D40 -1.59563 -0.00322 0.00000 -0.01174 -0.01171 -1.60734 D41 1.64377 0.00449 0.00000 0.02250 0.02250 1.66627 D42 -1.66588 -0.00482 0.00000 -0.01985 -0.01992 -1.68579 D43 1.68337 0.00356 0.00000 0.01494 0.01487 1.69825 Item Value Threshold Converged? Maximum Force 0.024100 0.000450 NO RMS Force 0.004867 0.000300 NO Maximum Displacement 0.114788 0.001800 NO RMS Displacement 0.024300 0.001200 NO Predicted change in Energy=-1.306314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469109 2.083713 1.186681 2 6 0 -1.863041 1.967373 1.168427 3 6 0 -2.589133 0.874409 0.773769 4 6 0 -2.076068 -0.328167 0.273753 5 6 0 -0.583918 -0.931563 1.687977 6 6 0 0.178443 0.142680 2.104680 7 1 0 -3.688495 0.935832 0.881585 8 1 0 -2.435250 2.834154 1.551732 9 1 0 1.110650 0.401224 1.589105 10 1 0 -0.068738 0.677575 3.028701 11 1 0 -1.416833 -1.269142 2.316748 12 1 0 -0.217488 -1.567653 0.871506 13 1 0 0.114565 2.152106 0.255430 14 1 0 0.017092 2.477327 2.090192 15 1 0 -1.635423 -0.386458 -0.734531 16 1 0 -2.328867 -1.275079 0.764209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398898 0.000000 3 C 2.475361 1.370231 0.000000 4 C 3.038572 2.472919 1.399801 0.000000 5 C 3.058818 3.210906 2.849245 2.142575 0.000000 6 C 2.242689 2.893740 3.156933 2.942247 1.381606 7 H 3.431495 2.116279 1.106343 2.137072 3.711581 8 H 2.135915 1.107093 2.114120 3.429653 4.198406 9 H 2.342723 3.387127 3.817992 3.523824 2.158161 10 H 2.351714 2.888550 3.387602 3.553960 2.156914 11 H 3.662904 3.463058 2.889616 2.343897 1.096841 12 H 3.673571 3.910552 3.405572 2.312565 1.097955 13 H 1.101173 2.186004 3.034990 3.309224 3.471179 14 H 1.098934 2.155134 3.330873 3.943547 3.484756 15 H 3.339624 3.035388 2.185021 1.101908 2.696543 16 H 3.862469 3.300588 2.165209 1.095945 2.004045 6 7 8 9 10 6 C 0.000000 7 H 4.132586 0.000000 8 H 3.792252 2.371359 0.000000 9 H 1.096208 4.880388 4.300460 0.000000 10 H 1.095913 4.216568 3.525996 1.881425 0.000000 11 H 2.140823 3.475925 4.296447 3.115727 2.472639 12 H 2.145395 4.279654 4.975649 2.481003 3.117157 13 H 2.731593 4.041616 2.940603 2.415877 3.146247 14 H 2.340260 4.191457 2.535990 2.399409 2.031569 15 H 3.410457 2.928376 4.029772 3.682478 4.212907 16 H 3.177028 2.598171 4.185368 3.914169 3.748195 11 12 13 14 15 11 H 0.000000 12 H 1.901647 0.000000 13 H 4.277750 3.785026 0.000000 14 H 4.017897 4.231086 1.865910 0.000000 15 H 3.183899 2.446450 3.238332 4.348693 0.000000 16 H 1.800616 2.134253 4.239671 4.619773 1.875295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.794835 -1.389342 0.389851 2 6 0 -1.465569 -0.326156 -0.223879 3 6 0 -1.084861 0.990119 -0.227775 4 6 0 0.032236 1.534381 0.416673 5 6 0 1.681636 0.309416 -0.191251 6 6 0 1.341182 -1.029586 -0.191235 7 1 0 -1.705914 1.691112 -0.816754 8 1 0 -2.375267 -0.583756 -0.799855 9 1 0 1.513104 -1.651013 0.695299 10 1 0 1.009394 -1.521194 -1.112790 11 1 0 1.655367 0.865457 -1.136337 12 1 0 2.186276 0.736896 0.685165 13 1 0 -0.764483 -1.494422 1.485579 14 1 0 -0.619173 -2.307793 -0.187422 15 1 0 0.066827 1.635265 1.513408 16 1 0 0.775145 2.096461 -0.160603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2857114 3.6183908 2.2283401 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.9395897862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.726D+00 DiagD=T ESCF= 85.094633 Diff= 0.808D+02 RMSDP= 0.243D+00. It= 2 PL= 0.417D-01 DiagD=T ESCF= 16.268199 Diff=-0.688D+02 RMSDP= 0.370D-01. It= 3 PL= 0.253D-01 DiagD=F ESCF= 6.551484 Diff=-0.972D+01 RMSDP= 0.317D-01. It= 4 PL= 0.789D-02 DiagD=F ESCF= 2.451155 Diff=-0.410D+01 RMSDP= 0.510D-02. It= 5 PL= 0.432D-02 DiagD=F ESCF= 4.782856 Diff= 0.233D+01 RMSDP= 0.232D-02. It= 6 PL= 0.142D-02 DiagD=F ESCF= 4.750004 Diff=-0.329D-01 RMSDP= 0.121D-02. It= 7 PL= 0.204D-03 DiagD=F ESCF= 4.743371 Diff=-0.663D-02 RMSDP= 0.276D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 4.744985 Diff= 0.161D-02 RMSDP= 0.199D-03. It= 9 PL= 0.137D-03 DiagD=F ESCF= 4.744803 Diff=-0.182D-03 RMSDP= 0.397D-03. It= 10 PL= 0.994D-04 DiagD=F ESCF= 4.744329 Diff=-0.473D-03 RMSDP= 0.755D-04. It= 11 PL= 0.390D-04 DiagD=F ESCF= 4.744563 Diff= 0.234D-03 RMSDP= 0.509D-04. It= 12 PL= 0.347D-04 DiagD=F ESCF= 4.744551 Diff=-0.119D-04 RMSDP= 0.109D-03. It= 13 PL= 0.244D-04 DiagD=F ESCF= 4.744516 Diff=-0.351D-04 RMSDP= 0.201D-04. 4-point extrapolation. It= 14 PL= 0.118D-04 DiagD=F ESCF= 4.744534 Diff= 0.179D-04 RMSDP= 0.131D-04. It= 15 PL= 0.135D-04 DiagD=F ESCF= 4.744536 Diff= 0.148D-05 RMSDP= 0.409D-04. It= 16 PL= 0.486D-05 DiagD=F ESCF= 4.744528 Diff=-0.711D-05 RMSDP= 0.243D-05. It= 17 PL= 0.570D-05 DiagD=F ESCF= 4.744532 Diff= 0.358D-05 RMSDP= 0.108D-05. It= 18 PL= 0.209D-05 DiagD=F ESCF= 4.744532 Diff=-0.586D-08 RMSDP= 0.948D-06. It= 19 PL= 0.489D-06 DiagD=F ESCF= 4.744532 Diff=-0.349D-08 RMSDP= 0.311D-06. It= 20 PL= 0.142D-06 DiagD=F ESCF= 4.744532 Diff= 0.569D-09 RMSDP= 0.245D-06. 3-point extrapolation. It= 21 PL= 0.124D-06 DiagD=F ESCF= 4.744532 Diff=-0.291D-09 RMSDP= 0.565D-06. It= 22 PL= 0.558D-06 DiagD=F ESCF= 4.744532 Diff=-0.175D-09 RMSDP= 0.270D-06. It= 23 PL= 0.181D-06 DiagD=F ESCF= 4.744532 Diff= 0.356D-09 RMSDP= 0.228D-06. It= 24 PL= 0.139D-06 DiagD=F ESCF= 4.744532 Diff=-0.232D-09 RMSDP= 0.616D-06. It= 25 PL= 0.132D-06 DiagD=F ESCF= 4.744532 Diff=-0.106D-08 RMSDP= 0.696D-07. Energy= 0.174361753771 NIter= 26. Dipole moment= 0.102229 -0.005478 0.030836 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322481 -0.014266194 0.007011512 2 6 0.002544512 0.007562796 -0.009579401 3 6 -0.003657448 0.001661486 -0.012681981 4 6 0.011544694 0.000214103 0.009719751 5 6 0.006621565 0.021590440 -0.009445177 6 6 -0.012564376 0.016695849 -0.019345564 7 1 0.000145683 -0.003895347 0.010168793 8 1 0.000003843 -0.003787588 0.010270193 9 1 0.005409607 -0.004781815 0.005003614 10 1 0.004700645 -0.006012227 0.006053111 11 1 0.006162793 -0.007254849 0.008537393 12 1 0.004087909 -0.006969386 0.005318565 13 1 -0.000341507 -0.014497807 0.004663537 14 1 -0.001996018 0.017929412 -0.004896428 15 1 0.010822450 0.002145787 0.010614152 16 1 -0.034806834 -0.006334660 -0.021412070 ------------------------------------------------------------------- Cartesian Forces: Max 0.034806834 RMS 0.010624495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020993533 RMS 0.004293768 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.04334 0.00760 0.01151 0.01323 0.01434 Eigenvalues --- 0.01689 0.02444 0.03052 0.03430 0.03584 Eigenvalues --- 0.04096 0.04189 0.04467 0.05309 0.05903 Eigenvalues --- 0.06777 0.07119 0.07564 0.07683 0.07886 Eigenvalues --- 0.08044 0.08407 0.08872 0.09411 0.13338 Eigenvalues --- 0.15987 0.16195 0.19311 0.24493 0.26803 Eigenvalues --- 0.32312 0.33644 0.35145 0.35888 0.35972 Eigenvalues --- 0.36397 0.37059 0.37188 0.37230 0.37810 Eigenvalues --- 0.41022 0.503351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05457 0.34821 0.12021 0.10292 -0.04024 R6 R7 R8 R9 R10 1 -0.04665 0.03942 -0.01093 -0.01468 -0.04581 R11 R12 R13 R14 R15 1 -0.01256 -0.13239 0.30239 0.04449 0.08253 R16 R17 R18 R19 R20 1 -0.02124 -0.01135 -0.07341 -0.00693 -0.00182 R21 R22 R23 R24 R25 1 0.04713 0.15318 0.08522 0.00290 0.00183 R26 R27 A1 A2 A3 1 0.14673 -0.05142 0.07288 0.02061 -0.00432 A4 A5 A6 A7 A8 1 -0.00663 0.01317 -0.00800 -0.01181 -0.00610 A9 A10 A11 A12 A13 1 0.01715 0.06479 -0.01265 -0.00532 0.07421 A14 A15 A16 A17 A18 1 0.02045 -0.03575 0.00949 0.04680 -0.02759 A19 A20 A21 A22 A23 1 -0.03274 -0.09026 -0.12214 -0.03638 -0.07093 A24 A25 A26 A27 A28 1 -0.08485 -0.03888 -0.11638 -0.09577 -0.02274 A29 A30 D1 D2 D3 1 -0.09664 -0.10571 -0.17699 -0.21584 0.08071 D4 D5 D6 D7 D8 1 0.04186 -0.01386 -0.04907 0.02460 -0.01061 D9 D10 D11 D12 D13 1 0.20835 0.00636 0.24372 0.04174 0.30963 D14 D15 D16 D17 D18 1 0.05427 0.04429 -0.21107 -0.07423 -0.11308 D19 D20 D21 D22 D23 1 0.02749 -0.00242 0.02121 0.00427 -0.02563 D24 D25 D26 D27 D28 1 -0.00200 0.02928 -0.00063 0.02300 0.12476 D29 D30 D31 D32 D33 1 0.16014 -0.11376 -0.08738 -0.09365 -0.10363 D34 D35 D36 D37 D38 1 -0.07725 -0.08352 -0.10333 -0.07695 -0.08322 D39 D40 D41 D42 D43 1 0.04609 0.17675 -0.07862 0.17898 -0.08636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03238 -0.05457 -0.00705 -0.04334 2 R2 -0.25489 0.34821 -0.02380 0.00760 3 R3 -0.16288 0.12021 0.02250 0.01151 4 R4 -0.16871 0.10292 -0.00345 0.01323 5 R5 0.00977 -0.04024 0.00144 0.01434 6 R6 0.00372 -0.04665 -0.01348 0.01689 7 R7 -0.05003 0.03942 -0.00270 0.02444 8 R8 0.00477 -0.01093 -0.00684 0.03052 9 R9 -0.06764 -0.01468 -0.00128 0.03430 10 R10 0.01250 -0.04581 0.01510 0.03584 11 R11 0.00467 -0.01256 0.00352 0.04096 12 R12 0.03739 -0.13239 0.00465 0.04189 13 R13 -0.24098 0.30239 -0.00206 0.04467 14 R14 -0.17595 0.04449 0.00703 0.05309 15 R15 -0.18305 0.08253 0.00051 0.05903 16 R16 0.00563 -0.02124 0.00691 0.06777 17 R17 0.00356 -0.01135 -0.00216 0.07119 18 R18 0.00732 -0.07341 0.00349 0.07564 19 R19 0.00037 -0.00693 0.00334 0.07683 20 R20 0.00602 -0.00182 0.00054 0.07886 21 R21 -0.01455 0.04713 -0.00001 0.08044 22 R22 -0.08857 0.15318 0.00377 0.08407 23 R23 -0.29816 0.08522 0.00087 0.08872 24 R24 0.00124 0.00290 0.00557 0.09411 25 R25 0.00632 0.00183 0.00401 0.13338 26 R26 -0.07826 0.14673 -0.00002 0.15987 27 R27 0.13195 -0.05142 -0.00130 0.16195 28 A1 -0.02766 0.07288 0.00011 0.19311 29 A2 -0.00911 0.02061 -0.00040 0.24493 30 A3 0.00177 -0.00432 -0.00244 0.26803 31 A4 0.01115 -0.00663 0.00023 0.32312 32 A5 -0.00571 0.01317 0.00008 0.33644 33 A6 -0.00549 -0.00800 0.00019 0.35145 34 A7 0.01910 -0.01181 0.00123 0.35888 35 A8 -0.00902 -0.00610 -0.00058 0.35972 36 A9 -0.00996 0.01715 0.00080 0.36397 37 A10 -0.03341 0.06479 0.00020 0.37059 38 A11 -0.00177 -0.01265 0.00032 0.37188 39 A12 0.01383 -0.00532 -0.00001 0.37230 40 A13 -0.01128 0.07421 -0.00009 0.37810 41 A14 -0.01125 0.02045 0.00161 0.41022 42 A15 0.00339 -0.03575 0.00158 0.50335 43 A16 -0.00852 0.00949 0.000001000.00000 44 A17 -0.00202 0.04680 0.000001000.00000 45 A18 0.00086 -0.02759 0.000001000.00000 46 A19 0.02526 -0.03274 0.000001000.00000 47 A20 0.09088 -0.09026 0.000001000.00000 48 A21 -0.02859 -0.12214 0.000001000.00000 49 A22 0.03728 -0.03638 0.000001000.00000 50 A23 0.08253 -0.07093 0.000001000.00000 51 A24 -0.04432 -0.08485 0.000001000.00000 52 A25 0.04597 -0.03888 0.000001000.00000 53 A26 0.01956 -0.11638 0.000001000.00000 54 A27 0.01411 -0.09577 0.000001000.00000 55 A28 0.01298 -0.02274 0.000001000.00000 56 A29 0.03199 -0.09664 0.000001000.00000 57 A30 0.02832 -0.10571 0.000001000.00000 58 D1 0.19476 -0.17699 0.000001000.00000 59 D2 0.19312 -0.21584 0.000001000.00000 60 D3 0.09363 0.08071 0.000001000.00000 61 D4 0.09200 0.04186 0.000001000.00000 62 D5 0.01175 -0.01386 0.000001000.00000 63 D6 0.01705 -0.04907 0.000001000.00000 64 D7 0.01338 0.02460 0.000001000.00000 65 D8 0.01869 -0.01061 0.000001000.00000 66 D9 -0.24791 0.20835 0.000001000.00000 67 D10 -0.15752 0.00636 0.000001000.00000 68 D11 -0.25320 0.24372 0.000001000.00000 69 D12 -0.16281 0.04174 0.000001000.00000 70 D13 -0.15705 0.30963 0.000001000.00000 71 D14 -0.07027 0.05427 0.000001000.00000 72 D15 -0.06969 0.04429 0.000001000.00000 73 D16 0.01709 -0.21107 0.000001000.00000 74 D17 0.07232 -0.07423 0.000001000.00000 75 D18 0.07069 -0.11308 0.000001000.00000 76 D19 -0.01573 0.02749 0.000001000.00000 77 D20 -0.01133 -0.00242 0.000001000.00000 78 D21 -0.02604 0.02121 0.000001000.00000 79 D22 -0.04061 0.00427 0.000001000.00000 80 D23 -0.03621 -0.02563 0.000001000.00000 81 D24 -0.05092 -0.00200 0.000001000.00000 82 D25 -0.03151 0.02928 0.000001000.00000 83 D26 -0.02711 -0.00063 0.000001000.00000 84 D27 -0.04182 0.02300 0.000001000.00000 85 D28 -0.12528 0.12476 0.000001000.00000 86 D29 -0.13058 0.16014 0.000001000.00000 87 D30 0.13260 -0.11376 0.000001000.00000 88 D31 0.13540 -0.08738 0.000001000.00000 89 D32 0.13406 -0.09365 0.000001000.00000 90 D33 0.16915 -0.10363 0.000001000.00000 91 D34 0.17194 -0.07725 0.000001000.00000 92 D35 0.17061 -0.08352 0.000001000.00000 93 D36 0.15089 -0.10333 0.000001000.00000 94 D37 0.15368 -0.07695 0.000001000.00000 95 D38 0.15234 -0.08322 0.000001000.00000 96 D39 -0.06572 0.04609 0.000001000.00000 97 D40 -0.10988 0.17675 0.000001000.00000 98 D41 -0.02310 -0.07862 0.000001000.00000 99 D42 -0.11289 0.17898 0.000001000.00000 100 D43 -0.02553 -0.08636 0.000001000.00000 RFO step: Lambda0=1.118435677D-03 Lambda=-3.46148526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.02476432 RMS(Int)= 0.00068975 Iteration 2 RMS(Cart)= 0.00065408 RMS(Int)= 0.00010186 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00010186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64353 -0.00139 0.00000 -0.00538 -0.00534 2.63819 R2 4.23807 -0.00414 0.00000 -0.00295 -0.00293 4.23514 R3 4.42711 0.00138 0.00000 0.01778 0.01782 4.44492 R4 4.44409 0.00246 0.00000 0.01891 0.01896 4.46306 R5 2.08091 0.00092 0.00000 -0.00124 -0.00121 2.07971 R6 2.07668 0.00151 0.00000 0.00018 0.00018 2.07686 R7 2.58936 0.00214 0.00000 0.00847 0.00849 2.59785 R8 2.09210 0.00059 0.00000 0.00003 0.00003 2.09213 R9 5.45857 -0.00056 0.00000 -0.00622 -0.00625 5.45232 R10 2.64524 -0.00058 0.00000 -0.00198 -0.00193 2.64331 R11 2.09069 0.00063 0.00000 -0.00009 -0.00009 2.09060 R12 5.46058 0.00076 0.00000 -0.01433 -0.01440 5.44618 R13 4.04888 -0.00352 0.00000 -0.00577 -0.00571 4.04317 R14 4.42932 0.00390 0.00000 0.01233 0.01237 4.44169 R15 4.37011 0.00183 0.00000 0.01067 0.01072 4.38083 R16 2.08230 0.00067 0.00000 -0.00015 -0.00009 2.08222 R17 2.07104 0.00092 0.00000 0.00218 0.00218 2.07321 R18 2.61086 0.00217 0.00000 -0.00056 -0.00046 2.61040 R19 2.07273 0.00068 0.00000 0.00014 0.00014 2.07287 R20 2.07483 0.00074 0.00000 0.00115 0.00113 2.07597 R21 6.55958 -0.00446 0.00000 -0.05228 -0.05233 6.50725 R22 5.09573 -0.00565 0.00000 -0.03855 -0.03854 5.05719 R23 3.78710 0.02099 0.00000 0.12932 0.12932 3.91642 R24 2.07153 0.00067 0.00000 0.00142 0.00140 2.07294 R25 2.07098 0.00040 0.00000 0.00060 0.00059 2.07156 R26 5.16196 -0.00605 0.00000 -0.03926 -0.03927 5.12269 R27 6.44483 -0.00442 0.00000 -0.05924 -0.05938 6.38545 A1 2.12034 0.00026 0.00000 0.01078 0.01054 2.13088 A2 2.07302 -0.00192 0.00000 -0.00884 -0.00888 2.06414 A3 2.02478 -0.00099 0.00000 -0.00685 -0.00663 2.01815 A4 2.21195 0.00072 0.00000 -0.00293 -0.00305 2.20890 A5 2.03241 -0.00044 0.00000 0.00240 0.00238 2.03479 A6 2.03795 -0.00031 0.00000 -0.00019 -0.00021 2.03774 A7 2.20672 0.00054 0.00000 -0.00400 -0.00413 2.20259 A8 2.04228 -0.00023 0.00000 0.00026 0.00024 2.04252 A9 2.03389 -0.00033 0.00000 0.00330 0.00328 2.03717 A10 2.11633 0.00039 0.00000 0.00989 0.00955 2.12587 A11 2.09195 -0.00119 0.00000 -0.01181 -0.01216 2.07978 A12 2.04433 -0.00118 0.00000 -0.00636 -0.00618 2.03815 A13 2.07764 -0.00058 0.00000 0.00972 0.00966 2.08731 A14 2.08356 -0.00040 0.00000 -0.00244 -0.00245 2.08110 A15 2.09603 -0.00067 0.00000 -0.01212 -0.01224 2.08379 A16 2.10688 -0.00049 0.00000 -0.00512 -0.00515 2.10173 A17 2.10522 -0.00028 0.00000 0.00619 0.00613 2.11135 A18 2.06377 -0.00004 0.00000 -0.00388 -0.00404 2.05972 A19 1.79371 -0.00143 0.00000 -0.00992 -0.00993 1.78378 A20 1.82025 -0.00169 0.00000 -0.02162 -0.02153 1.79872 A21 1.41589 0.01057 0.00000 0.04567 0.04579 1.46168 A22 1.83530 -0.00172 0.00000 -0.01113 -0.01116 1.82414 A23 1.88660 -0.00180 0.00000 -0.02107 -0.02099 1.86561 A24 1.18309 0.01166 0.00000 0.06536 0.06561 1.24869 A25 1.94378 0.00058 0.00000 -0.00067 -0.00075 1.94303 A26 1.50696 0.00356 0.00000 0.00919 0.00920 1.51616 A27 1.47539 0.00243 0.00000 0.00800 0.00801 1.48341 A28 1.97161 0.00056 0.00000 -0.00120 -0.00129 1.97032 A29 1.41911 0.00246 0.00000 0.01017 0.01019 1.42930 A30 1.42788 0.00307 0.00000 0.01091 0.01095 1.43883 D1 1.23445 -0.00379 0.00000 -0.04811 -0.04815 1.18630 D2 -1.95405 -0.00477 0.00000 -0.06725 -0.06732 -2.02137 D3 -2.30193 -0.01171 0.00000 -0.06400 -0.06395 -2.36588 D4 0.79277 -0.01269 0.00000 -0.08314 -0.08312 0.70965 D5 -0.03503 0.00022 0.00000 0.00256 0.00255 -0.03249 D6 3.07971 -0.00081 0.00000 -0.01792 -0.01794 3.06178 D7 -3.12960 0.00121 0.00000 0.02169 0.02169 -3.10791 D8 -0.01485 0.00018 0.00000 0.00121 0.00120 -0.01365 D9 -1.25388 0.00388 0.00000 0.04915 0.04919 -1.20469 D10 2.15844 0.01263 0.00000 0.08605 0.08591 2.24435 D11 1.91445 0.00490 0.00000 0.06958 0.06966 1.98411 D12 -0.95642 0.01365 0.00000 0.10647 0.10638 -0.85004 D13 2.96569 -0.00752 0.00000 -0.02109 -0.02108 2.94461 D14 -0.04388 -0.00025 0.00000 0.00434 0.00431 -0.03957 D15 0.06655 0.00014 0.00000 0.00282 0.00282 0.06937 D16 -2.94303 0.00741 0.00000 0.02825 0.02821 -2.91482 D17 -0.78715 -0.00062 0.00000 -0.01820 -0.01814 -0.80529 D18 2.30754 -0.00160 0.00000 -0.03734 -0.03731 2.27023 D19 0.66847 0.00013 0.00000 0.01260 0.01262 0.68109 D20 2.75872 0.00062 0.00000 0.01102 0.01103 2.76975 D21 -1.42351 -0.00086 0.00000 0.00151 0.00158 -1.42193 D22 -1.55889 0.00135 0.00000 0.01567 0.01548 -1.54341 D23 0.53136 0.00184 0.00000 0.01409 0.01390 0.54525 D24 2.63231 0.00036 0.00000 0.00458 0.00444 2.63675 D25 2.72197 0.00008 0.00000 0.01204 0.01212 2.73409 D26 -1.47097 0.00057 0.00000 0.01046 0.01053 -1.46043 D27 0.62999 -0.00091 0.00000 0.00096 0.00108 0.63107 D28 0.88831 0.00014 0.00000 0.01737 0.01731 0.90562 D29 -2.22655 0.00116 0.00000 0.03779 0.03778 -2.18877 D30 -0.73179 -0.00006 0.00000 -0.01816 -0.01814 -0.74993 D31 1.35951 0.00087 0.00000 -0.00391 -0.00392 1.35558 D32 -2.81671 -0.00066 0.00000 -0.01861 -0.01858 -2.83529 D33 1.55191 -0.00188 0.00000 -0.02689 -0.02667 1.52524 D34 -2.63998 -0.00095 0.00000 -0.01264 -0.01246 -2.65244 D35 -0.53301 -0.00248 0.00000 -0.02734 -0.02712 -0.56012 D36 -2.76551 -0.00048 0.00000 -0.01539 -0.01555 -2.78106 D37 -0.67421 0.00046 0.00000 -0.00114 -0.00134 -0.67555 D38 1.43276 -0.00107 0.00000 -0.01584 -0.01600 1.41677 D39 0.02436 0.00017 0.00000 0.00409 0.00407 0.02843 D40 -1.60734 -0.00303 0.00000 -0.00553 -0.00549 -1.61284 D41 1.66627 0.00424 0.00000 0.01989 0.01990 1.68617 D42 -1.68579 -0.00432 0.00000 -0.01147 -0.01152 -1.69731 D43 1.69825 0.00335 0.00000 0.01244 0.01238 1.71063 Item Value Threshold Converged? Maximum Force 0.020994 0.000450 NO RMS Force 0.004294 0.000300 NO Maximum Displacement 0.105332 0.001800 NO RMS Displacement 0.024858 0.001200 NO Predicted change in Energy=-1.115534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468468 2.084976 1.175987 2 6 0 -1.859441 1.965805 1.174023 3 6 0 -2.586792 0.868909 0.776977 4 6 0 -2.068196 -0.324823 0.264491 5 6 0 -0.591729 -0.924640 1.692058 6 6 0 0.171519 0.149382 2.106901 7 1 0 -3.683558 0.916587 0.913815 8 1 0 -2.430392 2.818968 1.588536 9 1 0 1.111047 0.393424 1.595989 10 1 0 -0.064337 0.684384 3.034181 11 1 0 -1.423758 -1.271501 2.317068 12 1 0 -0.215604 -1.571350 0.887622 13 1 0 0.116784 2.118454 0.244574 14 1 0 0.014545 2.529931 2.057221 15 1 0 -1.591838 -0.372247 -0.727947 16 1 0 -2.381397 -1.277930 0.708469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396070 0.000000 3 C 2.474939 1.374724 0.000000 4 C 3.032670 2.473419 1.398778 0.000000 5 C 3.056028 3.198457 2.834514 2.139552 0.000000 6 C 2.241139 2.880008 3.145583 2.938650 1.381364 7 H 3.430841 2.120370 1.106297 2.138250 3.681737 8 H 2.134967 1.107110 2.117974 3.430408 4.172049 9 H 2.352152 3.387364 3.817182 3.520845 2.155450 10 H 2.361750 2.885242 3.389955 3.564426 2.160647 11 H 3.671591 3.460711 2.881993 2.350441 1.096915 12 H 3.676386 3.910971 3.404356 2.318236 1.098554 13 H 1.100533 2.189210 3.025581 3.277825 3.443490 14 H 1.099027 2.147114 3.341403 3.962488 3.526326 15 H 3.305280 3.025821 2.189795 1.101862 2.676150 16 H 3.897051 3.318282 2.157730 1.097098 2.072480 6 7 8 9 10 6 C 0.000000 7 H 4.107757 0.000000 8 H 3.763685 2.375863 0.000000 9 H 1.096951 4.871067 4.292448 0.000000 10 H 1.096223 4.201027 3.499221 1.880049 0.000000 11 H 2.146622 3.444349 4.275044 3.117237 2.487522 12 H 2.144161 4.268164 4.967037 2.474292 3.117521 13 H 2.710812 4.041654 2.963960 2.406369 3.141858 14 H 2.386236 4.193593 2.506177 2.445346 2.089669 15 H 3.379037 2.954956 4.031516 3.645891 4.195633 16 H 3.241945 2.560018 4.190643 3.972188 3.824706 11 12 13 14 15 11 H 0.000000 12 H 1.895485 0.000000 13 H 4.261490 3.760139 0.000000 14 H 4.072729 4.271000 1.861574 0.000000 15 H 3.179470 2.437608 3.173134 4.331313 0.000000 16 H 1.872085 2.192909 4.241642 4.696751 1.872687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.829477 -1.367011 0.398774 2 6 0 -1.467171 -0.294831 -0.227953 3 6 0 -1.053622 1.016214 -0.229971 4 6 0 0.068655 1.529462 0.428551 5 6 0 1.680818 0.270347 -0.198540 6 6 0 1.309137 -1.060073 -0.196894 7 1 0 -1.638407 1.726872 -0.843880 8 1 0 -2.363370 -0.535650 -0.831713 9 1 0 1.483138 -1.684286 0.688195 10 1 0 0.972594 -1.552918 -1.116429 11 1 0 1.674814 0.833313 -1.139952 12 1 0 2.212005 0.680157 0.671355 13 1 0 -0.772436 -1.453943 1.494384 14 1 0 -0.724320 -2.308164 -0.158931 15 1 0 0.119379 1.591110 1.527517 16 1 0 0.786569 2.138867 -0.134342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2704580 3.6362947 2.2395037 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 122.9341816424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 10.202997 Diff= 0.587D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.845405 Diff=-0.536D+01 RMSDP= 0.594D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.481210 Diff=-0.364D+00 RMSDP= 0.265D-02. It= 4 PL= 0.180D-02 DiagD=F ESCF= 4.431406 Diff=-0.498D-01 RMSDP= 0.454D-03. It= 5 PL= 0.822D-03 DiagD=F ESCF= 4.443637 Diff= 0.122D-01 RMSDP= 0.310D-03. It= 6 PL= 0.437D-03 DiagD=F ESCF= 4.443157 Diff=-0.480D-03 RMSDP= 0.436D-03. It= 7 PL= 0.194D-03 DiagD=F ESCF= 4.442489 Diff=-0.668D-03 RMSDP= 0.134D-03. It= 8 PL= 0.135D-03 DiagD=F ESCF= 4.442650 Diff= 0.161D-03 RMSDP= 0.106D-03. 3-point extrapolation. It= 9 PL= 0.102D-03 DiagD=F ESCF= 4.442598 Diff=-0.524D-04 RMSDP= 0.332D-03. It= 10 PL= 0.450D-03 DiagD=F ESCF= 4.442582 Diff=-0.159D-04 RMSDP= 0.116D-03. It= 11 PL= 0.114D-03 DiagD=F ESCF= 4.442616 Diff= 0.338D-04 RMSDP= 0.917D-04. It= 12 PL= 0.854D-04 DiagD=F ESCF= 4.442576 Diff=-0.395D-04 RMSDP= 0.300D-03. It= 13 PL= 0.807D-05 DiagD=F ESCF= 4.442332 Diff=-0.244D-03 RMSDP= 0.100D-04. It= 14 PL= 0.410D-05 DiagD=F ESCF= 4.442511 Diff= 0.179D-03 RMSDP= 0.791D-05. 3-point extrapolation. It= 15 PL= 0.428D-05 DiagD=F ESCF= 4.442510 Diff=-0.298D-06 RMSDP= 0.164D-04. It= 16 PL= 0.167D-04 DiagD=F ESCF= 4.442510 Diff=-0.234D-06 RMSDP= 0.946D-05. It= 17 PL= 0.552D-05 DiagD=F ESCF= 4.442511 Diff= 0.444D-06 RMSDP= 0.746D-05. It= 18 PL= 0.473D-05 DiagD=F ESCF= 4.442510 Diff=-0.263D-06 RMSDP= 0.291D-04. It= 19 PL= 0.215D-05 DiagD=F ESCF= 4.442508 Diff=-0.222D-05 RMSDP= 0.523D-06. It= 20 PL= 0.668D-06 DiagD=F ESCF= 4.442510 Diff= 0.178D-05 RMSDP= 0.285D-06. It= 21 PL= 0.455D-06 DiagD=F ESCF= 4.442510 Diff=-0.432D-09 RMSDP= 0.426D-06. It= 22 PL= 0.100D-06 DiagD=F ESCF= 4.442510 Diff=-0.607D-09 RMSDP= 0.577D-07. Energy= 0.163262427227 NIter= 23. Dipole moment= 0.110913 -0.006692 0.036569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001055677 -0.011388235 0.006563653 2 6 0.003205392 0.006562664 -0.009371431 3 6 -0.001925068 -0.000045702 -0.013237973 4 6 0.007606377 0.001623512 0.010679094 5 6 0.006515891 0.019876369 -0.008394725 6 6 -0.011527088 0.014069171 -0.017778390 7 1 0.000736182 -0.003756627 0.009724184 8 1 0.000187836 -0.004099206 0.009670241 9 1 0.004499447 -0.003984991 0.004765646 10 1 0.003886707 -0.005259542 0.004815708 11 1 0.005140089 -0.005816930 0.006894006 12 1 0.003088280 -0.005968559 0.004725986 13 1 -0.000504119 -0.014580565 0.004584618 14 1 -0.001178381 0.015123202 -0.004759656 15 1 0.010442200 0.002256805 0.011050126 16 1 -0.029118068 -0.004611366 -0.019931086 ------------------------------------------------------------------- Cartesian Forces: Max 0.029118068 RMS 0.009500333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017881006 RMS 0.003779605 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.04333 0.00776 0.01251 0.01345 0.01434 Eigenvalues --- 0.01669 0.02458 0.03118 0.03455 0.03602 Eigenvalues --- 0.04131 0.04254 0.04526 0.05288 0.05914 Eigenvalues --- 0.06726 0.07092 0.07631 0.07723 0.07890 Eigenvalues --- 0.08071 0.08417 0.08847 0.09314 0.13357 Eigenvalues --- 0.15970 0.16189 0.19211 0.24504 0.26973 Eigenvalues --- 0.32495 0.33818 0.35073 0.35839 0.35911 Eigenvalues --- 0.36355 0.36899 0.37187 0.37230 0.37819 Eigenvalues --- 0.41069 0.502811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05676 0.34790 0.11997 0.10336 -0.03954 R6 R7 R8 R9 R10 1 -0.04581 0.03873 -0.01098 -0.01577 -0.05022 R11 R12 R13 R14 R15 1 -0.01270 -0.13455 0.30366 0.04770 0.08390 R16 R17 R18 R19 R20 1 -0.02115 -0.01139 -0.07394 -0.00701 -0.00190 R21 R22 R23 R24 R25 1 0.04782 0.15393 0.08367 0.00273 0.00156 R26 R27 A1 A2 A3 1 0.14649 -0.05066 0.07232 0.02338 -0.00245 A4 A5 A6 A7 A8 1 -0.00725 0.01334 -0.00807 -0.01271 -0.00573 A9 A10 A11 A12 A13 1 0.01714 0.06508 -0.00892 -0.00227 0.07485 A14 A15 A16 A17 A18 1 0.02257 -0.03309 0.01191 0.04772 -0.02533 A19 A20 A21 A22 A23 1 -0.03300 -0.08932 -0.12426 -0.03706 -0.07003 A24 A25 A26 A27 A28 1 -0.08700 -0.03981 -0.11573 -0.09590 -0.02377 A29 A30 D1 D2 D3 1 -0.09693 -0.10574 -0.17776 -0.21513 0.08203 D4 D5 D6 D7 D8 1 0.04467 -0.01378 -0.04731 0.02294 -0.01060 D9 D10 D11 D12 D13 1 0.20812 0.00398 0.24211 0.03797 0.30991 D14 D15 D16 D17 D18 1 0.05397 0.04427 -0.21167 -0.07421 -0.11157 D19 D20 D21 D22 D23 1 0.02670 -0.00140 0.02050 0.00095 -0.02714 D24 D25 D26 D27 D28 1 -0.00525 0.02776 -0.00034 0.02156 0.12446 D29 D30 D31 D32 D33 1 0.15845 -0.11364 -0.08776 -0.09498 -0.10007 D34 D35 D36 D37 D38 1 -0.07419 -0.08140 -0.10248 -0.07660 -0.08381 D39 D40 D41 D42 D43 1 0.04616 0.17642 -0.07952 0.17965 -0.08599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03128 -0.05676 -0.00503 -0.04333 2 R2 -0.25930 0.34790 -0.02030 0.00776 3 R3 -0.16749 0.11997 -0.02038 0.01251 4 R4 -0.17353 0.10336 0.00954 0.01345 5 R5 0.00986 -0.03954 0.00117 0.01434 6 R6 0.00426 -0.04581 -0.01179 0.01669 7 R7 -0.05175 0.03873 -0.00177 0.02458 8 R8 0.00545 -0.01098 -0.00569 0.03118 9 R9 -0.06922 -0.01577 -0.00245 0.03455 10 R10 0.01208 -0.05022 0.01255 0.03602 11 R11 0.00533 -0.01270 0.00464 0.04131 12 R12 0.02945 -0.13455 0.00110 0.04254 13 R13 -0.24690 0.30366 -0.00178 0.04526 14 R14 -0.18102 0.04770 0.00570 0.05288 15 R15 -0.18875 0.08390 0.00061 0.05914 16 R16 0.00603 -0.02115 0.00480 0.06726 17 R17 0.00433 -0.01139 -0.00042 0.07092 18 R18 0.00705 -0.07394 -0.00319 0.07631 19 R19 0.00098 -0.00701 0.00174 0.07723 20 R20 0.00653 -0.00190 -0.00019 0.07890 21 R21 -0.01036 0.04782 -0.00033 0.08071 22 R22 -0.08706 0.15393 0.00260 0.08417 23 R23 -0.30431 0.08367 0.00065 0.08847 24 R24 0.00183 0.00273 0.00415 0.09314 25 R25 0.00695 0.00156 0.00297 0.13357 26 R26 -0.07693 0.14649 -0.00001 0.15970 27 R27 0.13211 -0.05066 -0.00090 0.16189 28 A1 -0.02549 0.07232 0.00012 0.19211 29 A2 -0.01054 0.02338 0.00008 0.24504 30 A3 -0.00082 -0.00245 -0.00359 0.26973 31 A4 0.01203 -0.00725 0.00035 0.32495 32 A5 -0.00610 0.01334 0.00040 0.33818 33 A6 -0.00612 -0.00807 0.00022 0.35073 34 A7 0.01932 -0.01271 0.00073 0.35839 35 A8 -0.00907 -0.00573 0.00060 0.35911 36 A9 -0.01011 0.01714 0.00046 0.36355 37 A10 -0.03117 0.06508 -0.00005 0.36899 38 A11 -0.00458 -0.00892 0.00012 0.37187 39 A12 0.01061 -0.00227 0.00002 0.37230 40 A13 -0.01073 0.07485 0.00023 0.37819 41 A14 -0.01218 0.02257 0.00116 0.41069 42 A15 0.00183 -0.03309 0.00072 0.50281 43 A16 -0.00909 0.01191 0.000001000.00000 44 A17 -0.00163 0.04772 0.000001000.00000 45 A18 -0.00079 -0.02533 0.000001000.00000 46 A19 0.02539 -0.03300 0.000001000.00000 47 A20 0.09277 -0.08932 0.000001000.00000 48 A21 -0.02992 -0.12426 0.000001000.00000 49 A22 0.03705 -0.03706 0.000001000.00000 50 A23 0.08537 -0.07003 0.000001000.00000 51 A24 -0.04516 -0.08700 0.000001000.00000 52 A25 0.04641 -0.03981 0.000001000.00000 53 A26 0.01965 -0.11573 0.000001000.00000 54 A27 0.01379 -0.09590 0.000001000.00000 55 A28 0.01358 -0.02377 0.000001000.00000 56 A29 0.03166 -0.09693 0.000001000.00000 57 A30 0.02788 -0.10574 0.000001000.00000 58 D1 0.19842 -0.17776 0.000001000.00000 59 D2 0.19466 -0.21513 0.000001000.00000 60 D3 0.09531 0.08203 0.000001000.00000 61 D4 0.09155 0.04467 0.000001000.00000 62 D5 0.01089 -0.01378 0.000001000.00000 63 D6 0.01412 -0.04731 0.000001000.00000 64 D7 0.01465 0.02294 0.000001000.00000 65 D8 0.01789 -0.01060 0.000001000.00000 66 D9 -0.24930 0.20812 0.000001000.00000 67 D10 -0.15574 0.00398 0.000001000.00000 68 D11 -0.25255 0.24211 0.000001000.00000 69 D12 -0.15898 0.03797 0.000001000.00000 70 D13 -0.15392 0.30991 0.000001000.00000 71 D14 -0.06717 0.05397 0.000001000.00000 72 D15 -0.06547 0.04427 0.000001000.00000 73 D16 0.02129 -0.21167 0.000001000.00000 74 D17 0.07214 -0.07421 0.000001000.00000 75 D18 0.06838 -0.11157 0.000001000.00000 76 D19 -0.01815 0.02670 0.000001000.00000 77 D20 -0.01419 -0.00140 0.000001000.00000 78 D21 -0.02914 0.02050 0.000001000.00000 79 D22 -0.04297 0.00095 0.000001000.00000 80 D23 -0.03900 -0.02714 0.000001000.00000 81 D24 -0.05396 -0.00525 0.000001000.00000 82 D25 -0.03479 0.02776 0.000001000.00000 83 D26 -0.03082 -0.00034 0.000001000.00000 84 D27 -0.04578 0.02156 0.000001000.00000 85 D28 -0.12203 0.12446 0.000001000.00000 86 D29 -0.12528 0.15845 0.000001000.00000 87 D30 0.12717 -0.11364 0.000001000.00000 88 D31 0.13158 -0.08776 0.000001000.00000 89 D32 0.12926 -0.09498 0.000001000.00000 90 D33 0.16360 -0.10007 0.000001000.00000 91 D34 0.16800 -0.07419 0.000001000.00000 92 D35 0.16568 -0.08140 0.000001000.00000 93 D36 0.14665 -0.10248 0.000001000.00000 94 D37 0.15106 -0.07660 0.000001000.00000 95 D38 0.14873 -0.08381 0.000001000.00000 96 D39 -0.06137 0.04616 0.000001000.00000 97 D40 -0.10509 0.17642 0.000001000.00000 98 D41 -0.01834 -0.07952 0.000001000.00000 99 D42 -0.11020 0.17965 0.000001000.00000 100 D43 -0.02174 -0.08599 0.000001000.00000 RFO step: Lambda0=5.758677558D-04 Lambda=-3.01643119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02448909 RMS(Int)= 0.00066393 Iteration 2 RMS(Cart)= 0.00062315 RMS(Int)= 0.00010196 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63819 -0.00265 0.00000 -0.01188 -0.01185 2.62634 R2 4.23514 -0.00367 0.00000 -0.01082 -0.01079 4.22435 R3 4.44492 0.00119 0.00000 0.01426 0.01428 4.45920 R4 4.46306 0.00228 0.00000 0.01726 0.01731 4.48037 R5 2.07971 0.00116 0.00000 0.00052 0.00055 2.08025 R6 2.07686 0.00179 0.00000 0.00265 0.00265 2.07950 R7 2.59785 0.00107 0.00000 0.00600 0.00603 2.60388 R8 2.09213 0.00036 0.00000 -0.00018 -0.00018 2.09196 R9 5.45232 -0.00072 0.00000 -0.00918 -0.00922 5.44310 R10 2.64331 -0.00331 0.00000 -0.01515 -0.01510 2.62820 R11 2.09060 0.00031 0.00000 -0.00056 -0.00056 2.09004 R12 5.44618 -0.00004 0.00000 -0.01474 -0.01477 5.43141 R13 4.04317 -0.00280 0.00000 -0.00821 -0.00809 4.03507 R14 4.44169 0.00348 0.00000 0.01381 0.01383 4.45552 R15 4.38083 0.00173 0.00000 0.01108 0.01114 4.39197 R16 2.08222 0.00051 0.00000 -0.00045 -0.00039 2.08182 R17 2.07321 0.00063 0.00000 0.00186 0.00189 2.07510 R18 2.61040 0.00128 0.00000 -0.00147 -0.00140 2.60900 R19 2.07287 0.00043 0.00000 0.00010 0.00010 2.07297 R20 2.07597 0.00043 0.00000 0.00093 0.00091 2.07687 R21 6.50725 -0.00525 0.00000 -0.06322 -0.06328 6.44398 R22 5.05719 -0.00509 0.00000 -0.04286 -0.04287 5.01433 R23 3.91642 0.01788 0.00000 0.12451 0.12440 4.04082 R24 2.07294 0.00035 0.00000 0.00083 0.00082 2.07376 R25 2.07156 0.00004 0.00000 -0.00015 -0.00016 2.07140 R26 5.12269 -0.00536 0.00000 -0.04551 -0.04551 5.07719 R27 6.38545 -0.00516 0.00000 -0.06447 -0.06457 6.32089 A1 2.13088 0.00007 0.00000 0.00779 0.00755 2.13843 A2 2.06414 -0.00142 0.00000 -0.00678 -0.00682 2.05733 A3 2.01815 -0.00082 0.00000 -0.00555 -0.00533 2.01282 A4 2.20890 0.00055 0.00000 -0.00276 -0.00285 2.20605 A5 2.03479 -0.00026 0.00000 0.00247 0.00244 2.03723 A6 2.03774 -0.00034 0.00000 -0.00069 -0.00071 2.03703 A7 2.20259 0.00048 0.00000 -0.00361 -0.00369 2.19891 A8 2.04252 -0.00022 0.00000 0.00034 0.00028 2.04280 A9 2.03717 -0.00031 0.00000 0.00246 0.00241 2.03958 A10 2.12587 0.00009 0.00000 0.00658 0.00625 2.13213 A11 2.07978 -0.00097 0.00000 -0.00964 -0.01002 2.06976 A12 2.03815 -0.00103 0.00000 -0.00599 -0.00579 2.03235 A13 2.08731 -0.00037 0.00000 0.00782 0.00775 2.09506 A14 2.08110 -0.00030 0.00000 -0.00251 -0.00253 2.07858 A15 2.08379 -0.00080 0.00000 -0.01125 -0.01141 2.07238 A16 2.10173 -0.00038 0.00000 -0.00471 -0.00474 2.09699 A17 2.11135 -0.00025 0.00000 0.00493 0.00484 2.11619 A18 2.05972 -0.00018 0.00000 -0.00404 -0.00427 2.05546 A19 1.78378 -0.00102 0.00000 -0.00851 -0.00855 1.77523 A20 1.79872 -0.00160 0.00000 -0.02142 -0.02133 1.77739 A21 1.46168 0.00860 0.00000 0.04357 0.04366 1.50534 A22 1.82414 -0.00106 0.00000 -0.00888 -0.00894 1.81520 A23 1.86561 -0.00179 0.00000 -0.02199 -0.02195 1.84366 A24 1.24869 0.00994 0.00000 0.06464 0.06492 1.31361 A25 1.94303 0.00018 0.00000 -0.00117 -0.00120 1.94183 A26 1.51616 0.00307 0.00000 0.01116 0.01115 1.52730 A27 1.48341 0.00211 0.00000 0.00940 0.00940 1.49281 A28 1.97032 0.00005 0.00000 -0.00277 -0.00283 1.96749 A29 1.42930 0.00221 0.00000 0.01206 0.01208 1.44138 A30 1.43883 0.00284 0.00000 0.01381 0.01386 1.45269 D1 1.18630 -0.00369 0.00000 -0.04925 -0.04928 1.13702 D2 -2.02137 -0.00484 0.00000 -0.06778 -0.06782 -2.08919 D3 -2.36588 -0.00995 0.00000 -0.06334 -0.06331 -2.42918 D4 0.70965 -0.01111 0.00000 -0.08187 -0.08185 0.62779 D5 -0.03249 0.00032 0.00000 0.00457 0.00457 -0.02792 D6 3.06178 -0.00097 0.00000 -0.01661 -0.01661 3.04516 D7 -3.10791 0.00147 0.00000 0.02302 0.02300 -3.08491 D8 -0.01365 0.00018 0.00000 0.00184 0.00183 -0.01182 D9 -1.20469 0.00356 0.00000 0.04698 0.04700 -1.15768 D10 2.24435 0.01104 0.00000 0.08249 0.08245 2.32679 D11 1.98411 0.00485 0.00000 0.06816 0.06820 2.05230 D12 -0.85004 0.01232 0.00000 0.10367 0.10364 -0.74640 D13 2.94461 -0.00634 0.00000 -0.02630 -0.02629 2.91832 D14 -0.03957 -0.00024 0.00000 0.00284 0.00283 -0.03675 D15 0.06937 -0.00001 0.00000 0.00041 0.00040 0.06977 D16 -2.91482 0.00610 0.00000 0.02955 0.02952 -2.88530 D17 -0.80529 -0.00087 0.00000 -0.01901 -0.01899 -0.82429 D18 2.27023 -0.00202 0.00000 -0.03754 -0.03754 2.23269 D19 0.68109 0.00014 0.00000 0.01258 0.01258 0.69368 D20 2.76975 0.00063 0.00000 0.01213 0.01210 2.78186 D21 -1.42193 -0.00076 0.00000 0.00179 0.00185 -1.42008 D22 -1.54341 0.00124 0.00000 0.01739 0.01720 -1.52620 D23 0.54525 0.00173 0.00000 0.01693 0.01672 0.56197 D24 2.63675 0.00034 0.00000 0.00659 0.00647 2.64323 D25 2.73409 0.00030 0.00000 0.01387 0.01395 2.74804 D26 -1.46043 0.00079 0.00000 0.01342 0.01346 -1.44697 D27 0.63107 -0.00060 0.00000 0.00308 0.00322 0.63428 D28 0.90562 0.00026 0.00000 0.01381 0.01375 0.91937 D29 -2.18877 0.00154 0.00000 0.03498 0.03494 -2.15383 D30 -0.74993 -0.00014 0.00000 -0.01501 -0.01498 -0.76491 D31 1.35558 0.00077 0.00000 -0.00200 -0.00202 1.35356 D32 -2.83529 -0.00068 0.00000 -0.01591 -0.01587 -2.85116 D33 1.52524 -0.00177 0.00000 -0.02572 -0.02552 1.49972 D34 -2.65244 -0.00085 0.00000 -0.01272 -0.01256 -2.66500 D35 -0.56012 -0.00231 0.00000 -0.02662 -0.02641 -0.58653 D36 -2.78106 -0.00060 0.00000 -0.01492 -0.01510 -2.79615 D37 -0.67555 0.00032 0.00000 -0.00192 -0.00214 -0.67769 D38 1.41677 -0.00114 0.00000 -0.01583 -0.01599 1.40078 D39 0.02843 0.00003 0.00000 0.00183 0.00181 0.03023 D40 -1.61284 -0.00259 0.00000 -0.00933 -0.00931 -1.62215 D41 1.68617 0.00352 0.00000 0.01981 0.01981 1.70597 D42 -1.69731 -0.00372 0.00000 -0.01514 -0.01517 -1.71248 D43 1.71063 0.00261 0.00000 0.01158 0.01152 1.72215 Item Value Threshold Converged? Maximum Force 0.017881 0.000450 NO RMS Force 0.003780 0.000300 NO Maximum Displacement 0.106655 0.001800 NO RMS Displacement 0.024590 0.001200 NO Predicted change in Energy=-1.002961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469973 2.082729 1.165575 2 6 0 -1.854376 1.961137 1.178971 3 6 0 -2.582505 0.861803 0.779047 4 6 0 -2.061759 -0.318078 0.258479 5 6 0 -0.599649 -0.915729 1.695288 6 6 0 0.163829 0.157693 2.108800 7 1 0 -3.675779 0.896040 0.942817 8 1 0 -2.423520 2.800034 1.623731 9 1 0 1.111171 0.387011 1.604609 10 1 0 -0.060898 0.690076 3.040242 11 1 0 -1.428295 -1.272913 2.319072 12 1 0 -0.213953 -1.572012 0.902567 13 1 0 0.115322 2.080833 0.233247 14 1 0 0.011383 2.577526 2.022553 15 1 0 -1.551178 -0.353566 -0.717066 16 1 0 -2.431435 -1.274255 0.652030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389797 0.000000 3 C 2.470397 1.377915 0.000000 4 C 3.020013 2.466807 1.390786 0.000000 5 C 3.047649 3.180767 2.816174 2.135268 0.000000 6 C 2.235430 2.861843 3.131512 2.933136 1.380625 7 H 3.425646 2.123138 1.106002 2.132478 3.648465 8 H 2.130910 1.107016 2.120262 3.423070 4.139869 9 H 2.359709 3.384303 3.814475 3.518053 2.152268 10 H 2.370907 2.880362 3.391312 3.571837 2.162813 11 H 3.675497 3.455497 2.874177 2.357760 1.096969 12 H 3.673126 3.905193 3.398345 2.324131 1.099034 13 H 1.100822 2.188248 3.010350 3.239613 3.410005 14 H 1.100427 2.138369 3.349369 3.974216 3.561361 15 H 3.263262 3.007447 2.186118 1.101653 2.653467 16 H 3.921786 3.328427 2.145157 1.098097 2.138309 6 7 8 9 10 6 C 0.000000 7 H 4.080106 0.000000 8 H 3.729830 2.378444 0.000000 9 H 1.097385 4.859215 4.279846 0.000000 10 H 1.096138 4.184373 3.469929 1.877934 0.000000 11 H 2.150746 3.413154 4.250044 3.116841 2.498637 12 H 2.142334 4.251722 4.951470 2.467101 3.116107 13 H 2.686731 4.034808 2.982686 2.396118 3.137592 14 H 2.426164 4.193852 2.477361 2.486477 2.145549 15 H 3.344869 2.971642 4.023122 3.609256 4.174624 16 H 3.302733 2.518557 4.188568 4.027067 3.896357 11 12 13 14 15 11 H 0.000000 12 H 1.889596 0.000000 13 H 4.240406 3.728229 0.000000 14 H 4.121466 4.303930 1.859872 0.000000 15 H 3.174655 2.428166 3.099454 4.305625 0.000000 16 H 1.945590 2.251367 4.232962 4.762553 1.870011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.848283 -1.349227 0.405944 2 6 0 -1.462062 -0.277816 -0.231936 3 6 0 -1.030169 1.030662 -0.231161 4 6 0 0.086080 1.522442 0.436992 5 6 0 1.674854 0.247766 -0.203608 6 6 0 1.285786 -1.076902 -0.201289 7 1 0 -1.585664 1.743948 -0.868256 8 1 0 -2.341032 -0.511354 -0.863091 9 1 0 1.468424 -1.703439 0.680952 10 1 0 0.952416 -1.573243 -1.119999 11 1 0 1.687121 0.814829 -1.142560 12 1 0 2.226290 0.644285 0.660434 13 1 0 -0.764480 -1.416685 1.501497 14 1 0 -0.802755 -2.309435 -0.129656 15 1 0 0.148569 1.545024 1.536639 16 1 0 0.773871 2.184515 -0.105612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2689494 3.6652661 2.2569907 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.0948945361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.912170 Diff= 0.558D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.570676 Diff=-0.534D+01 RMSDP= 0.591D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 4.209260 Diff=-0.361D+00 RMSDP= 0.261D-02. It= 4 PL= 0.171D-02 DiagD=F ESCF= 4.160500 Diff=-0.488D-01 RMSDP= 0.436D-03. It= 5 PL= 0.769D-03 DiagD=F ESCF= 4.172531 Diff= 0.120D-01 RMSDP= 0.298D-03. It= 6 PL= 0.360D-03 DiagD=F ESCF= 4.172086 Diff=-0.445D-03 RMSDP= 0.412D-03. It= 7 PL= 0.162D-03 DiagD=F ESCF= 4.171484 Diff=-0.602D-03 RMSDP= 0.128D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 4.171623 Diff= 0.139D-03 RMSDP= 0.100D-03. 3-point extrapolation. It= 9 PL= 0.832D-04 DiagD=F ESCF= 4.171575 Diff=-0.474D-04 RMSDP= 0.301D-03. It= 10 PL= 0.359D-03 DiagD=F ESCF= 4.171560 Diff=-0.155D-04 RMSDP= 0.111D-03. It= 11 PL= 0.937D-04 DiagD=F ESCF= 4.171592 Diff= 0.327D-04 RMSDP= 0.870D-04. It= 12 PL= 0.697D-04 DiagD=F ESCF= 4.171557 Diff=-0.358D-04 RMSDP= 0.275D-03. It= 13 PL= 0.579D-05 DiagD=F ESCF= 4.171350 Diff=-0.207D-03 RMSDP= 0.956D-05. It= 14 PL= 0.390D-05 DiagD=F ESCF= 4.171500 Diff= 0.150D-03 RMSDP= 0.745D-05. 3-point extrapolation. It= 15 PL= 0.336D-05 DiagD=F ESCF= 4.171499 Diff=-0.266D-06 RMSDP= 0.154D-04. It= 16 PL= 0.133D-04 DiagD=F ESCF= 4.171499 Diff=-0.210D-06 RMSDP= 0.895D-05. It= 17 PL= 0.438D-05 DiagD=F ESCF= 4.171500 Diff= 0.398D-06 RMSDP= 0.701D-05. It= 18 PL= 0.381D-05 DiagD=F ESCF= 4.171499 Diff=-0.234D-06 RMSDP= 0.265D-04. It= 19 PL= 0.160D-05 DiagD=F ESCF= 4.171497 Diff=-0.185D-05 RMSDP= 0.420D-06. It= 20 PL= 0.556D-06 DiagD=F ESCF= 4.171499 Diff= 0.148D-05 RMSDP= 0.234D-06. It= 21 PL= 0.310D-06 DiagD=F ESCF= 4.171499 Diff=-0.287D-09 RMSDP= 0.345D-06. It= 22 PL= 0.642D-07 DiagD=F ESCF= 4.171499 Diff=-0.415D-09 RMSDP= 0.563D-07. Energy= 0.153302766218 NIter= 23. Dipole moment= 0.119646 -0.010940 0.041563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001097139 -0.007486387 0.005861361 2 6 0.000975407 0.007179272 -0.008186680 3 6 -0.003962296 0.002929036 -0.011129824 4 6 0.005998035 -0.003086045 0.007751184 5 6 0.006524926 0.017412814 -0.007115071 6 6 -0.010029496 0.011329268 -0.015959576 7 1 0.000689745 -0.003251893 0.009375531 8 1 0.000120909 -0.004093746 0.009030321 9 1 0.003840272 -0.003145636 0.004349271 10 1 0.003035997 -0.004376708 0.003956811 11 1 0.004061630 -0.004521454 0.005445530 12 1 0.002182223 -0.005095796 0.003990676 13 1 -0.000629091 -0.014450901 0.005032779 14 1 -0.000624099 0.012324011 -0.005208666 15 1 0.010354038 0.001884320 0.011044748 16 1 -0.023635340 -0.003550157 -0.018238396 ------------------------------------------------------------------- Cartesian Forces: Max 0.023635340 RMS 0.008283502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015210756 RMS 0.003261775 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.04372 0.00765 0.01283 0.01377 0.01436 Eigenvalues --- 0.01673 0.02472 0.03207 0.03477 0.03612 Eigenvalues --- 0.04152 0.04335 0.04592 0.05274 0.05929 Eigenvalues --- 0.06663 0.07053 0.07678 0.07798 0.07889 Eigenvalues --- 0.08084 0.08456 0.08822 0.09235 0.13364 Eigenvalues --- 0.15945 0.16176 0.19113 0.24518 0.27205 Eigenvalues --- 0.32673 0.33973 0.34984 0.35766 0.35836 Eigenvalues --- 0.36295 0.36705 0.37188 0.37230 0.37822 Eigenvalues --- 0.41157 0.502281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05347 0.34688 0.12141 0.10494 -0.03949 R6 R7 R8 R9 R10 1 -0.04575 0.04023 -0.01071 -0.01522 -0.04352 R11 R12 R13 R14 R15 1 -0.01221 -0.13368 0.30239 0.04958 0.08479 R16 R17 R18 R19 R20 1 -0.02077 -0.01110 -0.07379 -0.00697 -0.00176 R21 R22 R23 R24 R25 1 0.04407 0.14835 0.09125 0.00285 0.00161 R26 R27 A1 A2 A3 1 0.14084 -0.05453 0.07273 0.02556 -0.00193 A4 A5 A6 A7 A8 1 -0.00892 0.01425 -0.00792 -0.01435 -0.00591 A9 A10 A11 A12 A13 1 0.01833 0.06685 -0.00565 -0.00047 0.07636 A14 A15 A16 A17 A18 1 0.02443 -0.03113 0.01377 0.04936 -0.02295 A19 A20 A21 A22 A23 1 -0.03415 -0.09091 -0.12099 -0.03939 -0.07172 A24 A25 A26 A27 A28 1 -0.08400 -0.03950 -0.11473 -0.09524 -0.02354 A29 A30 D1 D2 D3 1 -0.09618 -0.10507 -0.18236 -0.22065 0.07736 D4 D5 D6 D7 D8 1 0.03908 -0.01390 -0.04797 0.02344 -0.01063 D9 D10 D11 D12 D13 1 0.21260 0.00737 0.24746 0.04223 0.30648 D14 D15 D16 D17 D18 1 0.05391 0.04400 -0.20857 -0.07475 -0.11304 D19 D20 D21 D22 D23 1 0.02813 0.00179 0.02090 0.00029 -0.02606 D24 D25 D26 D27 D28 1 -0.00695 0.02889 0.00255 0.02166 0.12506 D29 D30 D31 D32 D33 1 0.15992 -0.11447 -0.08791 -0.09735 -0.09816 D34 D35 D36 D37 D38 1 -0.07160 -0.08103 -0.10284 -0.07628 -0.08571 D39 D40 D41 D42 D43 1 0.04618 0.17425 -0.07833 0.17842 -0.08406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02964 -0.05347 -0.00236 -0.04372 2 R2 -0.26496 0.34688 -0.01862 0.00765 3 R3 -0.17227 0.12141 -0.01464 0.01283 4 R4 -0.17834 0.10494 0.01230 0.01377 5 R5 0.01009 -0.03949 0.00303 0.01436 6 R6 0.00502 -0.04575 -0.01083 0.01673 7 R7 -0.05359 0.04023 -0.00140 0.02472 8 R8 0.00611 -0.01071 -0.00510 0.03207 9 R9 -0.07122 -0.01522 0.00308 0.03477 10 R10 0.01069 -0.04352 0.00996 0.03612 11 R11 0.00594 -0.01221 0.00404 0.04152 12 R12 0.02100 -0.13368 -0.00142 0.04335 13 R13 -0.25364 0.30239 -0.00090 0.04592 14 R14 -0.18577 0.04958 0.00510 0.05274 15 R15 -0.19443 0.08479 0.00054 0.05929 16 R16 0.00642 -0.02077 0.00293 0.06663 17 R17 0.00510 -0.01110 0.00010 0.07053 18 R18 0.00688 -0.07379 0.00259 0.07678 19 R19 0.00152 -0.00697 0.00142 0.07798 20 R20 0.00704 -0.00176 -0.00024 0.07889 21 R21 -0.00831 0.04407 -0.00041 0.08084 22 R22 -0.08671 0.14835 0.00169 0.08456 23 R23 -0.30859 0.09125 0.00033 0.08822 24 R24 0.00239 0.00285 0.00290 0.09235 25 R25 0.00754 0.00161 0.00225 0.13364 26 R26 -0.07710 0.14084 -0.00007 0.15945 27 R27 0.13058 -0.05453 -0.00063 0.16176 28 A1 -0.02335 0.07273 -0.00004 0.19113 29 A2 -0.01191 0.02556 -0.00056 0.24518 30 A3 -0.00341 -0.00193 0.00013 0.27205 31 A4 0.01284 -0.00892 -0.00011 0.32673 32 A5 -0.00645 0.01425 0.00011 0.33973 33 A6 -0.00679 -0.00792 0.00001 0.34984 34 A7 0.01937 -0.01435 0.00051 0.35766 35 A8 -0.00908 -0.00591 0.00047 0.35836 36 A9 -0.01022 0.01833 0.00046 0.36295 37 A10 -0.02906 0.06685 0.00015 0.36705 38 A11 -0.00722 -0.00565 0.00039 0.37188 39 A12 0.00716 -0.00047 -0.00007 0.37230 40 A13 -0.01029 0.07636 0.00024 0.37822 41 A14 -0.01318 0.02443 -0.00001 0.41157 42 A15 -0.00004 -0.03113 0.00141 0.50228 43 A16 -0.00979 0.01377 0.000001000.00000 44 A17 -0.00132 0.04936 0.000001000.00000 45 A18 -0.00266 -0.02295 0.000001000.00000 46 A19 0.02566 -0.03415 0.000001000.00000 47 A20 0.09431 -0.09091 0.000001000.00000 48 A21 -0.03050 -0.12099 0.000001000.00000 49 A22 0.03693 -0.03939 0.000001000.00000 50 A23 0.08784 -0.07172 0.000001000.00000 51 A24 -0.04480 -0.08400 0.000001000.00000 52 A25 0.04664 -0.03950 0.000001000.00000 53 A26 0.02034 -0.11473 0.000001000.00000 54 A27 0.01389 -0.09524 0.000001000.00000 55 A28 0.01390 -0.02354 0.000001000.00000 56 A29 0.03183 -0.09618 0.000001000.00000 57 A30 0.02804 -0.10507 0.000001000.00000 58 D1 0.20122 -0.18236 0.000001000.00000 59 D2 0.19501 -0.22065 0.000001000.00000 60 D3 0.09591 0.07736 0.000001000.00000 61 D4 0.08970 0.03908 0.000001000.00000 62 D5 0.01036 -0.01390 0.000001000.00000 63 D6 0.01101 -0.04797 0.000001000.00000 64 D7 0.01655 0.02344 0.000001000.00000 65 D8 0.01720 -0.01063 0.000001000.00000 66 D9 -0.25023 0.21260 0.000001000.00000 67 D10 -0.15306 0.00737 0.000001000.00000 68 D11 -0.25092 0.24746 0.000001000.00000 69 D12 -0.15375 0.04223 0.000001000.00000 70 D13 -0.15206 0.30648 0.000001000.00000 71 D14 -0.06438 0.05391 0.000001000.00000 72 D15 -0.06164 0.04400 0.000001000.00000 73 D16 0.02603 -0.20857 0.000001000.00000 74 D17 0.07180 -0.07475 0.000001000.00000 75 D18 0.06559 -0.11304 0.000001000.00000 76 D19 -0.02031 0.02813 0.000001000.00000 77 D20 -0.01673 0.00179 0.000001000.00000 78 D21 -0.03217 0.02090 0.000001000.00000 79 D22 -0.04485 0.00029 0.000001000.00000 80 D23 -0.04128 -0.02606 0.000001000.00000 81 D24 -0.05671 -0.00695 0.000001000.00000 82 D25 -0.03768 0.02889 0.000001000.00000 83 D26 -0.03411 0.00255 0.000001000.00000 84 D27 -0.04954 0.02166 0.000001000.00000 85 D28 -0.11923 0.12506 0.000001000.00000 86 D29 -0.11991 0.15992 0.000001000.00000 87 D30 0.12225 -0.11447 0.000001000.00000 88 D31 0.12846 -0.08791 0.000001000.00000 89 D32 0.12481 -0.09735 0.000001000.00000 90 D33 0.15805 -0.09816 0.000001000.00000 91 D34 0.16426 -0.07160 0.000001000.00000 92 D35 0.16061 -0.08103 0.000001000.00000 93 D36 0.14269 -0.10284 0.000001000.00000 94 D37 0.14891 -0.07628 0.000001000.00000 95 D38 0.14526 -0.08571 0.000001000.00000 96 D39 -0.05736 0.04618 0.000001000.00000 97 D40 -0.10106 0.17425 0.000001000.00000 98 D41 -0.01339 -0.07833 0.000001000.00000 99 D42 -0.10835 0.17842 0.000001000.00000 100 D43 -0.01793 -0.08406 0.000001000.00000 RFO step: Lambda0=1.271233752D-04 Lambda=-2.58615327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02366455 RMS(Int)= 0.00062835 Iteration 2 RMS(Cart)= 0.00058995 RMS(Int)= 0.00011733 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00011733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62634 -0.00001 0.00000 -0.00040 -0.00034 2.62600 R2 4.22435 -0.00270 0.00000 -0.01873 -0.01868 4.20567 R3 4.45920 0.00112 0.00000 0.01151 0.01155 4.47076 R4 4.48037 0.00161 0.00000 0.01506 0.01510 4.49546 R5 2.08025 0.00074 0.00000 0.00091 0.00096 2.08121 R6 2.07950 0.00121 0.00000 0.00293 0.00293 2.08243 R7 2.60388 0.00209 0.00000 0.00820 0.00824 2.61212 R8 2.09196 0.00046 0.00000 0.00071 0.00071 2.09267 R9 5.44310 -0.00039 0.00000 -0.00565 -0.00575 5.43735 R10 2.62820 0.00134 0.00000 0.00609 0.00616 2.63436 R11 2.09004 0.00061 0.00000 0.00102 0.00102 2.09106 R12 5.43141 0.00053 0.00000 -0.00200 -0.00206 5.42934 R13 4.03507 -0.00217 0.00000 -0.01421 -0.01399 4.02108 R14 4.45552 0.00234 0.00000 0.01166 0.01174 4.46726 R15 4.39197 0.00124 0.00000 0.00918 0.00925 4.40122 R16 2.08182 0.00048 0.00000 0.00053 0.00059 2.08241 R17 2.07510 0.00056 0.00000 0.00241 0.00247 2.07758 R18 2.60900 0.00061 0.00000 0.00044 0.00051 2.60951 R19 2.07297 0.00037 0.00000 0.00053 0.00051 2.07348 R20 2.07687 0.00043 0.00000 0.00109 0.00106 2.07793 R21 6.44398 -0.00489 0.00000 -0.07011 -0.07022 6.37376 R22 5.01433 -0.00489 0.00000 -0.05316 -0.05321 4.96112 R23 4.04082 0.01521 0.00000 0.11656 0.11635 4.15717 R24 2.07376 0.00028 0.00000 0.00085 0.00083 2.07459 R25 2.07140 0.00013 0.00000 0.00001 0.00001 2.07141 R26 5.07719 -0.00517 0.00000 -0.05506 -0.05506 5.02212 R27 6.32089 -0.00471 0.00000 -0.06529 -0.06535 6.25554 A1 2.13843 0.00043 0.00000 0.00538 0.00512 2.14355 A2 2.05733 -0.00123 0.00000 -0.00461 -0.00471 2.05262 A3 2.01282 -0.00076 0.00000 -0.00640 -0.00616 2.00666 A4 2.20605 0.00009 0.00000 -0.00406 -0.00411 2.20194 A5 2.03723 0.00012 0.00000 0.00363 0.00358 2.04081 A6 2.03703 -0.00030 0.00000 -0.00082 -0.00086 2.03617 A7 2.19891 0.00000 0.00000 -0.00372 -0.00376 2.19515 A8 2.04280 -0.00033 0.00000 -0.00149 -0.00156 2.04125 A9 2.03958 0.00025 0.00000 0.00403 0.00395 2.04353 A10 2.13213 0.00049 0.00000 0.00551 0.00510 2.13723 A11 2.06976 -0.00087 0.00000 -0.00576 -0.00602 2.06374 A12 2.03235 -0.00110 0.00000 -0.00792 -0.00763 2.02473 A13 2.09506 -0.00019 0.00000 0.00490 0.00477 2.09983 A14 2.07858 -0.00040 0.00000 -0.00308 -0.00314 2.07544 A15 2.07238 -0.00072 0.00000 -0.01007 -0.01030 2.06209 A16 2.09699 -0.00054 0.00000 -0.00512 -0.00521 2.09178 A17 2.11619 0.00000 0.00000 0.00313 0.00298 2.11917 A18 2.05546 -0.00027 0.00000 -0.00385 -0.00418 2.05127 A19 1.77523 -0.00104 0.00000 -0.00755 -0.00760 1.76764 A20 1.77739 -0.00184 0.00000 -0.02269 -0.02261 1.75478 A21 1.50534 0.00715 0.00000 0.04707 0.04714 1.55248 A22 1.81520 -0.00146 0.00000 -0.00968 -0.00973 1.80547 A23 1.84366 -0.00199 0.00000 -0.02509 -0.02509 1.81857 A24 1.31361 0.00845 0.00000 0.06400 0.06427 1.37788 A25 1.94183 0.00061 0.00000 0.00200 0.00199 1.94383 A26 1.52730 0.00219 0.00000 0.01280 0.01278 1.54008 A27 1.49281 0.00156 0.00000 0.01118 0.01115 1.50396 A28 1.96749 0.00051 0.00000 -0.00012 -0.00018 1.96731 A29 1.44138 0.00176 0.00000 0.01429 0.01433 1.45571 A30 1.45269 0.00205 0.00000 0.01634 0.01639 1.46908 D1 1.13702 -0.00377 0.00000 -0.04857 -0.04855 1.08847 D2 -2.08919 -0.00509 0.00000 -0.06688 -0.06689 -2.15607 D3 -2.42918 -0.00821 0.00000 -0.06545 -0.06543 -2.49461 D4 0.62779 -0.00954 0.00000 -0.08377 -0.08376 0.54403 D5 -0.02792 0.00026 0.00000 0.00506 0.00506 -0.02286 D6 3.04516 -0.00115 0.00000 -0.01606 -0.01602 3.02914 D7 -3.08491 0.00157 0.00000 0.02319 0.02317 -3.06173 D8 -0.01182 0.00016 0.00000 0.00206 0.00208 -0.00974 D9 -1.15768 0.00386 0.00000 0.04638 0.04639 -1.11130 D10 2.32679 0.00910 0.00000 0.07569 0.07575 2.40255 D11 2.05230 0.00529 0.00000 0.06766 0.06769 2.12000 D12 -0.74640 0.01053 0.00000 0.09698 0.09706 -0.64934 D13 2.91832 -0.00519 0.00000 -0.03650 -0.03646 2.88186 D14 -0.03675 0.00000 0.00000 0.00099 0.00101 -0.03574 D15 0.06977 -0.00002 0.00000 -0.00309 -0.00310 0.06667 D16 -2.88530 0.00516 0.00000 0.03440 0.03437 -2.85093 D17 -0.82429 -0.00080 0.00000 -0.01625 -0.01623 -0.84051 D18 2.23269 -0.00213 0.00000 -0.03456 -0.03457 2.19813 D19 0.69368 0.00072 0.00000 0.01498 0.01498 0.70865 D20 2.78186 0.00089 0.00000 0.01522 0.01519 2.79704 D21 -1.42008 -0.00019 0.00000 0.00475 0.00481 -1.41527 D22 -1.52620 0.00146 0.00000 0.02173 0.02154 -1.50467 D23 0.56197 0.00163 0.00000 0.02197 0.02175 0.58372 D24 2.64323 0.00055 0.00000 0.01150 0.01137 2.65460 D25 2.74804 0.00085 0.00000 0.01940 0.01950 2.76754 D26 -1.44697 0.00102 0.00000 0.01965 0.01971 -1.42725 D27 0.63428 -0.00006 0.00000 0.00917 0.00934 0.64362 D28 0.91937 0.00026 0.00000 0.00795 0.00787 0.92724 D29 -2.15383 0.00169 0.00000 0.02923 0.02917 -2.12465 D30 -0.76491 -0.00043 0.00000 -0.00903 -0.00903 -0.77393 D31 1.35356 0.00041 0.00000 0.00218 0.00215 1.35571 D32 -2.85116 -0.00071 0.00000 -0.01046 -0.01044 -2.86160 D33 1.49972 -0.00179 0.00000 -0.02204 -0.02180 1.47792 D34 -2.66500 -0.00095 0.00000 -0.01083 -0.01063 -2.67563 D35 -0.58653 -0.00207 0.00000 -0.02347 -0.02322 -0.60975 D36 -2.79615 -0.00102 0.00000 -0.01412 -0.01428 -2.81043 D37 -0.67769 -0.00018 0.00000 -0.00291 -0.00311 -0.68079 D38 1.40078 -0.00130 0.00000 -0.01555 -0.01570 1.38508 D39 0.03023 0.00012 0.00000 -0.00132 -0.00131 0.02892 D40 -1.62215 -0.00213 0.00000 -0.01667 -0.01661 -1.63876 D41 1.70597 0.00305 0.00000 0.02081 0.02086 1.72683 D42 -1.71248 -0.00293 0.00000 -0.02114 -0.02116 -1.73364 D43 1.72215 0.00223 0.00000 0.01227 0.01220 1.73435 Item Value Threshold Converged? Maximum Force 0.015211 0.000450 NO RMS Force 0.003262 0.000300 NO Maximum Displacement 0.109459 0.001800 NO RMS Displacement 0.023735 0.001200 NO Predicted change in Energy=-8.863263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468275 2.081274 1.157983 2 6 0 -1.852364 1.960532 1.185575 3 6 0 -2.583169 0.858623 0.782577 4 6 0 -2.057268 -0.318485 0.252287 5 6 0 -0.607434 -0.906439 1.694542 6 6 0 0.154585 0.167996 2.109010 7 1 0 -3.673130 0.883083 0.971843 8 1 0 -2.418529 2.786466 1.658447 9 1 0 1.112060 0.381342 1.616116 10 1 0 -0.060732 0.693421 3.046614 11 1 0 -1.429337 -1.276588 2.320159 12 1 0 -0.209071 -1.571406 0.914647 13 1 0 0.115793 2.042087 0.225109 14 1 0 0.013387 2.626136 1.985919 15 1 0 -1.511980 -0.343947 -0.704969 16 1 0 -2.476152 -1.275766 0.594107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389619 0.000000 3 C 2.471554 1.382275 0.000000 4 C 3.017287 2.471221 1.394046 0.000000 5 C 3.038698 3.166768 2.801902 2.127864 0.000000 6 C 2.225542 2.844954 3.119565 2.928545 1.380893 7 H 3.426573 2.126444 1.106542 2.138349 3.622593 8 H 2.133366 1.107392 2.123872 3.427611 4.113261 9 H 2.365822 3.386298 3.818023 3.520572 2.149695 10 H 2.378897 2.877322 3.393500 3.580275 2.164840 11 H 3.680968 3.456180 2.873084 2.363970 1.097238 12 H 3.669941 3.904920 3.399828 2.329027 1.099596 13 H 1.101328 2.191526 2.999292 3.208618 3.372847 14 H 1.101977 2.136494 3.363664 3.995483 3.598528 15 H 3.231348 3.000107 2.192354 1.101965 2.625310 16 H 3.952119 3.348518 2.145366 1.099406 2.199879 6 7 8 9 10 6 C 0.000000 7 H 4.056587 0.000000 8 H 3.698690 2.380823 0.000000 9 H 1.097825 4.854367 4.272174 0.000000 10 H 1.096145 4.170140 3.444859 1.875941 0.000000 11 H 2.154116 3.393633 4.233766 3.114981 2.506342 12 H 2.141090 4.245880 4.942266 2.459811 3.113957 13 H 2.657594 4.031977 3.005219 2.384434 3.132243 14 H 2.465267 4.202022 2.459097 2.526447 2.205890 15 H 3.310288 2.997978 4.025798 3.577579 4.154110 16 H 3.361570 2.497213 4.199747 4.082374 3.965696 11 12 13 14 15 11 H 0.000000 12 H 1.884524 0.000000 13 H 4.217851 3.693011 0.000000 14 H 4.174257 4.337795 1.857970 0.000000 15 H 3.166710 2.413998 3.034444 4.288242 0.000000 16 H 2.018682 2.308637 4.226404 4.833196 1.866953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.880066 -1.324472 0.414683 2 6 0 -1.464323 -0.243508 -0.234319 3 6 0 -0.998455 1.057894 -0.232537 4 6 0 0.129480 1.518754 0.444762 5 6 0 1.670409 0.205091 -0.209176 6 6 0 1.245699 -1.108867 -0.207954 7 1 0 -1.520819 1.778538 -0.889990 8 1 0 -2.331554 -0.459993 -0.888048 9 1 0 1.434577 -1.743362 0.667809 10 1 0 0.909775 -1.601669 -1.127647 11 1 0 1.710314 0.773309 -1.146976 12 1 0 2.250020 0.577269 0.647938 13 1 0 -0.765584 -1.372879 1.508974 14 1 0 -0.908746 -2.301709 -0.093783 15 1 0 0.207617 1.501058 1.543811 16 1 0 0.797939 2.220089 -0.074839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2524567 3.6894307 2.2686242 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.0921996853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.693643 Diff= 0.536D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.332354 Diff=-0.536D+01 RMSDP= 0.592D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.969027 Diff=-0.363D+00 RMSDP= 0.257D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 3.920798 Diff=-0.482D-01 RMSDP= 0.331D-03. It= 5 PL= 0.720D-03 DiagD=F ESCF= 3.933144 Diff= 0.123D-01 RMSDP= 0.195D-03. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.932936 Diff=-0.208D-03 RMSDP= 0.239D-03. It= 7 PL= 0.108D-03 DiagD=F ESCF= 3.932722 Diff=-0.213D-03 RMSDP= 0.703D-04. It= 8 PL= 0.709D-04 DiagD=F ESCF= 3.932776 Diff= 0.535D-04 RMSDP= 0.546D-04. 3-point extrapolation. It= 9 PL= 0.502D-04 DiagD=F ESCF= 3.932762 Diff=-0.142D-04 RMSDP= 0.140D-03. It= 10 PL= 0.193D-03 DiagD=F ESCF= 3.932755 Diff=-0.650D-05 RMSDP= 0.623D-04. It= 11 PL= 0.576D-04 DiagD=F ESCF= 3.932768 Diff= 0.131D-04 RMSDP= 0.485D-04. It= 12 PL= 0.415D-04 DiagD=F ESCF= 3.932757 Diff=-0.112D-04 RMSDP= 0.136D-03. It= 13 PL= 0.401D-05 DiagD=F ESCF= 3.932705 Diff=-0.525D-04 RMSDP= 0.814D-05. It= 14 PL= 0.323D-05 DiagD=F ESCF= 3.932740 Diff= 0.355D-04 RMSDP= 0.637D-05. 3-point extrapolation. It= 15 PL= 0.284D-05 DiagD=F ESCF= 3.932740 Diff=-0.195D-06 RMSDP= 0.169D-04. It= 16 PL= 0.120D-04 DiagD=F ESCF= 3.932740 Diff=-0.825D-07 RMSDP= 0.722D-05. It= 17 PL= 0.343D-05 DiagD=F ESCF= 3.932740 Diff= 0.168D-06 RMSDP= 0.563D-05. It= 18 PL= 0.289D-05 DiagD=F ESCF= 3.932740 Diff=-0.152D-06 RMSDP= 0.207D-04. It= 19 PL= 0.926D-06 DiagD=F ESCF= 3.932739 Diff=-0.114D-05 RMSDP= 0.263D-06. It= 20 PL= 0.373D-06 DiagD=F ESCF= 3.932740 Diff= 0.906D-06 RMSDP= 0.152D-06. It= 21 PL= 0.232D-06 DiagD=F ESCF= 3.932740 Diff=-0.114D-09 RMSDP= 0.223D-06. It= 22 PL= 0.318D-07 DiagD=F ESCF= 3.932740 Diff=-0.182D-09 RMSDP= 0.379D-07. Energy= 0.144528346665 NIter= 23. Dipole moment= 0.131184 -0.018439 0.042921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329181 -0.006403798 0.005671455 2 6 0.000592754 0.003816215 -0.007978955 3 6 -0.000561138 0.001047177 -0.010618875 4 6 0.003504280 0.000464259 0.009978880 5 6 0.004098071 0.014692346 -0.007872557 6 6 -0.008225260 0.011589934 -0.014567716 7 1 0.001569013 -0.003100892 0.007981362 8 1 0.000534478 -0.004179108 0.007597805 9 1 0.003301426 -0.002461142 0.003991249 10 1 0.002316326 -0.003676392 0.003255325 11 1 0.003250964 -0.003411668 0.004293177 12 1 0.001567365 -0.004405115 0.003479692 13 1 -0.001291900 -0.013552161 0.005428717 14 1 -0.000556598 0.009253701 -0.005516768 15 1 0.009043793 0.002114266 0.011112602 16 1 -0.018814393 -0.001787624 -0.016235393 ------------------------------------------------------------------- Cartesian Forces: Max 0.018814393 RMS 0.007269895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011968674 RMS 0.002832362 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.04348 0.00725 0.01243 0.01419 0.01473 Eigenvalues --- 0.01624 0.02478 0.03202 0.03502 0.03657 Eigenvalues --- 0.04167 0.04388 0.04669 0.05235 0.05947 Eigenvalues --- 0.06602 0.07013 0.07710 0.07848 0.07893 Eigenvalues --- 0.08084 0.08512 0.08806 0.09200 0.13431 Eigenvalues --- 0.15913 0.16162 0.19024 0.24541 0.27349 Eigenvalues --- 0.32855 0.34113 0.34877 0.35662 0.35743 Eigenvalues --- 0.36211 0.36502 0.37190 0.37230 0.37825 Eigenvalues --- 0.41213 0.502301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05438 0.34837 0.12104 0.10419 -0.03966 R6 R7 R8 R9 R10 1 -0.04639 0.03834 -0.01100 -0.01550 -0.04710 R11 R12 R13 R14 R15 1 -0.01263 -0.13720 0.30328 0.05037 0.08438 R16 R17 R18 R19 R20 1 -0.02085 -0.01169 -0.07355 -0.00704 -0.00178 R21 R22 R23 R24 R25 1 0.05173 0.15303 0.08176 0.00290 0.00172 R26 R27 A1 A2 A3 1 0.14536 -0.04884 0.07248 0.02820 0.00017 A4 A5 A6 A7 A8 1 -0.00935 0.01403 -0.00763 -0.01527 -0.00505 A9 A10 A11 A12 A13 1 0.01801 0.06672 -0.00280 0.00284 0.07792 A14 A15 A16 A17 A18 1 0.02735 -0.02710 0.01709 0.05121 -0.01921 A19 A20 A21 A22 A23 1 -0.03383 -0.08770 -0.12630 -0.03886 -0.06790 A24 A25 A26 A27 A28 1 -0.09069 -0.04084 -0.11537 -0.09629 -0.02480 A29 A30 D1 D2 D3 1 -0.09756 -0.10688 -0.17827 -0.21406 0.08358 D4 D5 D6 D7 D8 1 0.04779 -0.01493 -0.04548 0.01965 -0.01091 D9 D10 D11 D12 D13 1 0.20898 0.00107 0.24063 0.03272 0.30986 D14 D15 D16 D17 D18 1 0.05382 0.04520 -0.21084 -0.07368 -0.10947 D19 D20 D21 D22 D23 1 0.02664 0.00206 0.01997 -0.00530 -0.02988 D24 D25 D26 D27 D28 1 -0.01198 0.02533 0.00075 0.01865 0.12604 D29 D30 D31 D32 D33 1 0.15769 -0.11543 -0.08975 -0.09945 -0.09358 D34 D35 D36 D37 D38 1 -0.06789 -0.07759 -0.10101 -0.07533 -0.08502 D39 D40 D41 D42 D43 1 0.04735 0.17622 -0.07982 0.18098 -0.08367 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02870 -0.05438 -0.00280 -0.04348 2 R2 -0.27176 0.34837 -0.01860 0.00725 3 R3 -0.17705 0.12104 -0.01134 0.01243 4 R4 -0.18286 0.10419 -0.00622 0.01419 5 R5 0.01022 -0.03966 0.01196 0.01473 6 R6 0.00582 -0.04639 -0.00260 0.01624 7 R7 -0.05508 0.03834 -0.00042 0.02478 8 R8 0.00681 -0.01100 -0.00276 0.03202 9 R9 -0.07280 -0.01550 0.00249 0.03502 10 R10 0.01091 -0.04710 0.00753 0.03657 11 R11 0.00665 -0.01263 0.00314 0.04167 12 R12 0.01452 -0.13720 -0.00082 0.04388 13 R13 -0.26139 0.30328 -0.00036 0.04669 14 R14 -0.19073 0.05037 0.00401 0.05235 15 R15 -0.19982 0.08438 0.00064 0.05947 16 R16 0.00672 -0.02085 0.00222 0.06602 17 R17 0.00590 -0.01169 0.00066 0.07013 18 R18 0.00681 -0.07355 0.00188 0.07710 19 R19 0.00213 -0.00704 -0.00072 0.07848 20 R20 0.00755 -0.00178 0.00073 0.07893 21 R21 -0.00856 0.05173 -0.00050 0.08084 22 R22 -0.08829 0.15303 0.00094 0.08512 23 R23 -0.31056 0.08176 0.00017 0.08806 24 R24 0.00297 0.00290 0.00226 0.09200 25 R25 0.00807 0.00172 0.00114 0.13431 26 R26 -0.07934 0.14536 0.00007 0.15913 27 R27 0.12768 -0.04884 -0.00030 0.16162 28 A1 -0.02126 0.07248 0.00019 0.19024 29 A2 -0.01320 0.02820 0.00065 0.24541 30 A3 -0.00643 0.00017 -0.00294 0.27349 31 A4 0.01308 -0.00935 0.00039 0.32855 32 A5 -0.00646 0.01403 0.00028 0.34113 33 A6 -0.00732 -0.00763 0.00032 0.34877 34 A7 0.01930 -0.01527 0.00024 0.35662 35 A8 -0.00929 -0.00505 0.00048 0.35743 36 A9 -0.01014 0.01801 0.00010 0.36211 37 A10 -0.02623 0.06672 -0.00040 0.36502 38 A11 -0.00971 -0.00280 -0.00028 0.37190 39 A12 0.00339 0.00284 0.00005 0.37230 40 A13 -0.01034 0.07792 -0.00046 0.37825 41 A14 -0.01463 0.02735 0.00182 0.41213 42 A15 -0.00204 -0.02710 -0.00157 0.50230 43 A16 -0.01082 0.01709 0.000001000.00000 44 A17 -0.00147 0.05121 0.000001000.00000 45 A18 -0.00472 -0.01921 0.000001000.00000 46 A19 0.02585 -0.03383 0.000001000.00000 47 A20 0.09515 -0.08770 0.000001000.00000 48 A21 -0.02961 -0.12630 0.000001000.00000 49 A22 0.03621 -0.03886 0.000001000.00000 50 A23 0.08942 -0.06790 0.000001000.00000 51 A24 -0.04291 -0.09069 0.000001000.00000 52 A25 0.04735 -0.04084 0.000001000.00000 53 A26 0.02138 -0.11537 0.000001000.00000 54 A27 0.01459 -0.09629 0.000001000.00000 55 A28 0.01453 -0.02480 0.000001000.00000 56 A29 0.03253 -0.09756 0.000001000.00000 57 A30 0.02890 -0.10688 0.000001000.00000 58 D1 0.20273 -0.17827 0.000001000.00000 59 D2 0.19384 -0.21406 0.000001000.00000 60 D3 0.09486 0.08358 0.000001000.00000 61 D4 0.08598 0.04779 0.000001000.00000 62 D5 0.01008 -0.01493 0.000001000.00000 63 D6 0.00779 -0.04548 0.000001000.00000 64 D7 0.01891 0.01965 0.000001000.00000 65 D8 0.01661 -0.01091 0.000001000.00000 66 D9 -0.25030 0.20898 0.000001000.00000 67 D10 -0.14974 0.00107 0.000001000.00000 68 D11 -0.24804 0.24063 0.000001000.00000 69 D12 -0.14748 0.03272 0.000001000.00000 70 D13 -0.15232 0.30986 0.000001000.00000 71 D14 -0.06212 0.05382 0.000001000.00000 72 D15 -0.05869 0.04520 0.000001000.00000 73 D16 0.03151 -0.21084 0.000001000.00000 74 D17 0.07146 -0.07368 0.000001000.00000 75 D18 0.06258 -0.10947 0.000001000.00000 76 D19 -0.02195 0.02664 0.000001000.00000 77 D20 -0.01867 0.00206 0.000001000.00000 78 D21 -0.03475 0.01997 0.000001000.00000 79 D22 -0.04562 -0.00530 0.000001000.00000 80 D23 -0.04234 -0.02988 0.000001000.00000 81 D24 -0.05843 -0.01198 0.000001000.00000 82 D25 -0.03965 0.02533 0.000001000.00000 83 D26 -0.03637 0.00075 0.000001000.00000 84 D27 -0.05245 0.01865 0.000001000.00000 85 D28 -0.11724 0.12604 0.000001000.00000 86 D29 -0.11498 0.15769 0.000001000.00000 87 D30 0.11819 -0.11543 0.000001000.00000 88 D31 0.12621 -0.08975 0.000001000.00000 89 D32 0.12114 -0.09945 0.000001000.00000 90 D33 0.15263 -0.09358 0.000001000.00000 91 D34 0.16065 -0.06789 0.000001000.00000 92 D35 0.15558 -0.07759 0.000001000.00000 93 D36 0.13906 -0.10101 0.000001000.00000 94 D37 0.14708 -0.07533 0.000001000.00000 95 D38 0.14201 -0.08502 0.000001000.00000 96 D39 -0.05435 0.04735 0.000001000.00000 97 D40 -0.09874 0.17622 0.000001000.00000 98 D41 -0.00854 -0.07982 0.000001000.00000 99 D42 -0.10793 0.18098 0.000001000.00000 100 D43 -0.01429 -0.08367 0.000001000.00000 RFO step: Lambda0=1.795629061D-04 Lambda=-2.23164096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.02466779 RMS(Int)= 0.00063112 Iteration 2 RMS(Cart)= 0.00058105 RMS(Int)= 0.00011256 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00011255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62600 -0.00184 0.00000 -0.00980 -0.00977 2.61623 R2 4.20567 -0.00325 0.00000 -0.02194 -0.02191 4.18375 R3 4.47076 0.00074 0.00000 0.00853 0.00855 4.47930 R4 4.49546 0.00149 0.00000 0.01297 0.01303 4.50850 R5 2.08121 0.00038 0.00000 -0.00136 -0.00134 2.07987 R6 2.08243 0.00019 0.00000 -0.00094 -0.00094 2.08149 R7 2.61212 -0.00161 0.00000 -0.00043 -0.00039 2.61173 R8 2.09267 -0.00015 0.00000 -0.00130 -0.00130 2.09137 R9 5.43735 -0.00044 0.00000 -0.01150 -0.01158 5.42577 R10 2.63436 -0.00373 0.00000 -0.01879 -0.01872 2.61565 R11 2.09106 -0.00025 0.00000 -0.00174 -0.00174 2.08933 R12 5.42934 -0.00050 0.00000 -0.01668 -0.01672 5.41263 R13 4.02108 -0.00212 0.00000 -0.01530 -0.01509 4.00599 R14 4.46726 0.00220 0.00000 0.00921 0.00928 4.47653 R15 4.40122 0.00129 0.00000 0.00721 0.00730 4.40852 R16 2.08241 0.00014 0.00000 -0.00154 -0.00150 2.08091 R17 2.07758 -0.00008 0.00000 -0.00017 -0.00007 2.07750 R18 2.60951 0.00163 0.00000 0.00168 0.00176 2.61127 R19 2.07348 0.00033 0.00000 0.00087 0.00085 2.07433 R20 2.07793 0.00023 0.00000 0.00133 0.00130 2.07923 R21 6.37376 -0.00547 0.00000 -0.08124 -0.08134 6.29242 R22 4.96112 -0.00453 0.00000 -0.05434 -0.05434 4.90677 R23 4.15717 0.01197 0.00000 0.10742 0.10714 4.26431 R24 2.07459 0.00034 0.00000 0.00137 0.00137 2.07595 R25 2.07141 0.00012 0.00000 0.00061 0.00060 2.07202 R26 5.02212 -0.00478 0.00000 -0.05812 -0.05808 4.96404 R27 6.25554 -0.00520 0.00000 -0.07670 -0.07679 6.17875 A1 2.14355 -0.00010 0.00000 0.00449 0.00428 2.14783 A2 2.05262 -0.00068 0.00000 -0.00247 -0.00250 2.05011 A3 2.00666 -0.00055 0.00000 -0.00490 -0.00469 2.00196 A4 2.20194 0.00026 0.00000 -0.00499 -0.00507 2.19687 A5 2.04081 -0.00003 0.00000 0.00375 0.00374 2.04455 A6 2.03617 -0.00031 0.00000 0.00002 0.00002 2.03618 A7 2.19515 0.00024 0.00000 -0.00587 -0.00589 2.18925 A8 2.04125 -0.00012 0.00000 0.00168 0.00163 2.04287 A9 2.04353 -0.00021 0.00000 0.00293 0.00289 2.04642 A10 2.13723 -0.00014 0.00000 0.00290 0.00261 2.13984 A11 2.06374 -0.00072 0.00000 -0.00635 -0.00675 2.05699 A12 2.02473 -0.00076 0.00000 -0.00611 -0.00587 2.01885 A13 2.09983 -0.00008 0.00000 0.00601 0.00596 2.10579 A14 2.07544 -0.00024 0.00000 -0.00276 -0.00278 2.07266 A15 2.06209 -0.00083 0.00000 -0.01062 -0.01080 2.05129 A16 2.09178 -0.00029 0.00000 -0.00445 -0.00447 2.08731 A17 2.11917 -0.00019 0.00000 0.00314 0.00305 2.12222 A18 2.05127 -0.00030 0.00000 -0.00461 -0.00491 2.04637 A19 1.76764 -0.00053 0.00000 -0.00619 -0.00626 1.76138 A20 1.75478 -0.00118 0.00000 -0.02178 -0.02170 1.73309 A21 1.55248 0.00521 0.00000 0.03739 0.03743 1.58991 A22 1.80547 -0.00037 0.00000 -0.00591 -0.00604 1.79942 A23 1.81857 -0.00163 0.00000 -0.02408 -0.02409 1.79448 A24 1.37788 0.00702 0.00000 0.06125 0.06159 1.43947 A25 1.94383 -0.00031 0.00000 -0.00207 -0.00208 1.94175 A26 1.54008 0.00211 0.00000 0.01200 0.01197 1.55205 A27 1.50396 0.00162 0.00000 0.01064 0.01062 1.51457 A28 1.96731 -0.00058 0.00000 -0.00522 -0.00529 1.96202 A29 1.45571 0.00181 0.00000 0.01419 0.01422 1.46992 A30 1.46908 0.00225 0.00000 0.01673 0.01680 1.48588 D1 1.08847 -0.00331 0.00000 -0.05130 -0.05130 1.03717 D2 -2.15607 -0.00430 0.00000 -0.06590 -0.06593 -2.22200 D3 -2.49461 -0.00692 0.00000 -0.06010 -0.06009 -2.55470 D4 0.54403 -0.00791 0.00000 -0.07471 -0.07471 0.46931 D5 -0.02286 0.00045 0.00000 0.00506 0.00504 -0.01781 D6 3.02914 -0.00076 0.00000 -0.01196 -0.01198 3.01717 D7 -3.06173 0.00143 0.00000 0.01944 0.01941 -3.04232 D8 -0.00974 0.00022 0.00000 0.00242 0.00239 -0.00734 D9 -1.11130 0.00313 0.00000 0.04847 0.04845 -1.06284 D10 2.40255 0.00832 0.00000 0.07960 0.07966 2.48221 D11 2.12000 0.00434 0.00000 0.06557 0.06556 2.18556 D12 -0.64934 0.00953 0.00000 0.09670 0.09677 -0.55257 D13 2.88186 -0.00429 0.00000 -0.03022 -0.03020 2.85166 D14 -0.03574 -0.00014 0.00000 0.00153 0.00154 -0.03420 D15 0.06667 -0.00017 0.00000 -0.00276 -0.00279 0.06388 D16 -2.85093 0.00397 0.00000 0.02900 0.02895 -2.82198 D17 -0.84051 -0.00135 0.00000 -0.02088 -0.02088 -0.86139 D18 2.19813 -0.00234 0.00000 -0.03549 -0.03551 2.16262 D19 0.70865 0.00037 0.00000 0.01572 0.01569 0.72435 D20 2.79704 0.00075 0.00000 0.01623 0.01616 2.81320 D21 -1.41527 -0.00031 0.00000 0.00584 0.00590 -1.40937 D22 -1.50467 0.00114 0.00000 0.02165 0.02147 -1.48320 D23 0.58372 0.00151 0.00000 0.02216 0.02194 0.60566 D24 2.65460 0.00045 0.00000 0.01176 0.01168 2.66627 D25 2.76754 0.00075 0.00000 0.02074 0.02081 2.78835 D26 -1.42725 0.00113 0.00000 0.02125 0.02127 -1.40598 D27 0.64362 0.00007 0.00000 0.01086 0.01101 0.65463 D28 0.92724 0.00057 0.00000 0.01338 0.01327 0.94051 D29 -2.12465 0.00178 0.00000 0.03047 0.03037 -2.09428 D30 -0.77393 -0.00042 0.00000 -0.01461 -0.01457 -0.78850 D31 1.35571 0.00036 0.00000 -0.00316 -0.00315 1.35255 D32 -2.86160 -0.00078 0.00000 -0.01570 -0.01563 -2.87724 D33 1.47792 -0.00162 0.00000 -0.02668 -0.02650 1.45142 D34 -2.67563 -0.00084 0.00000 -0.01523 -0.01508 -2.69071 D35 -0.60975 -0.00198 0.00000 -0.02777 -0.02757 -0.63732 D36 -2.81043 -0.00091 0.00000 -0.01900 -0.01919 -2.82963 D37 -0.68079 -0.00013 0.00000 -0.00755 -0.00778 -0.68857 D38 1.38508 -0.00127 0.00000 -0.02009 -0.02026 1.36482 D39 0.02892 -0.00011 0.00000 -0.00097 -0.00099 0.02793 D40 -1.63876 -0.00187 0.00000 -0.01334 -0.01332 -1.65208 D41 1.72683 0.00228 0.00000 0.01842 0.01842 1.74525 D42 -1.73364 -0.00253 0.00000 -0.01786 -0.01787 -1.75151 D43 1.73435 0.00158 0.00000 0.00961 0.00954 1.74389 Item Value Threshold Converged? Maximum Force 0.011969 0.000450 NO RMS Force 0.002832 0.000300 NO Maximum Displacement 0.114057 0.001800 NO RMS Displacement 0.024756 0.001200 NO Predicted change in Energy=-7.615626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471383 2.073963 1.147289 2 6 0 -1.849864 1.953509 1.191862 3 6 0 -2.580050 0.852024 0.787299 4 6 0 -2.050585 -0.308677 0.250377 5 6 0 -0.616098 -0.896169 1.696402 6 6 0 0.146564 0.178967 2.110978 7 1 0 -3.665256 0.863003 0.998514 8 1 0 -2.411826 2.765967 1.690766 9 1 0 1.112773 0.377342 1.627352 10 1 0 -0.059328 0.699841 3.053598 11 1 0 -1.433455 -1.277015 2.322347 12 1 0 -0.208194 -1.569359 0.927606 13 1 0 0.108260 1.996579 0.214877 14 1 0 0.013201 2.661321 1.943179 15 1 0 -1.471587 -0.318867 -0.686233 16 1 0 -2.514785 -1.264097 0.533750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384451 0.000000 3 C 2.463575 1.382068 0.000000 4 C 2.995881 2.458489 1.384141 0.000000 5 C 3.023930 3.146014 2.782042 2.119879 0.000000 6 C 2.213947 2.824800 3.104763 2.920119 1.381826 7 H 3.418973 2.126554 1.105623 2.130659 3.588746 8 H 2.130623 1.106704 2.123141 3.414477 4.078714 9 H 2.370345 3.383958 3.816799 3.517600 2.148393 10 H 2.385795 2.871196 3.393127 3.583331 2.167769 11 H 3.679048 3.447851 2.864238 2.368879 1.097690 12 H 3.659416 3.895576 3.392416 2.332887 1.100281 13 H 1.100621 2.188745 2.977362 3.158493 3.329806 14 H 1.101477 2.129903 3.366685 3.993204 3.621140 15 H 3.176137 2.972209 2.184256 1.101172 2.596553 16 H 3.961636 3.350853 2.132256 1.099368 2.256578 6 7 8 9 10 6 C 0.000000 7 H 4.029324 0.000000 8 H 3.662582 2.381506 0.000000 9 H 1.098547 4.843641 4.258210 0.000000 10 H 1.096464 4.153638 3.414738 1.874034 0.000000 11 H 2.158940 3.363502 4.207351 3.114995 2.516131 12 H 2.140763 4.227611 4.922750 2.454433 3.113081 13 H 2.626857 4.017275 3.020106 2.371932 3.125373 14 H 2.491590 4.202069 2.440373 2.554480 2.255149 15 H 3.269654 3.007884 4.006292 3.537838 4.125358 16 H 3.413628 2.462548 4.194127 4.129099 4.029387 11 12 13 14 15 11 H 0.000000 12 H 1.879371 0.000000 13 H 4.187450 3.650212 0.000000 14 H 4.212727 4.356496 1.854170 0.000000 15 H 3.157697 2.400910 2.944352 4.242632 0.000000 16 H 2.090100 2.359803 4.196910 4.877100 1.862815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.870584 -1.318347 0.421905 2 6 0 -1.453270 -0.250531 -0.239117 3 6 0 -0.993931 1.052963 -0.234507 4 6 0 0.118206 1.509500 0.451476 5 6 0 1.658266 0.213228 -0.213191 6 6 0 1.239507 -1.103618 -0.212895 7 1 0 -1.500844 1.767057 -0.909423 8 1 0 -2.299992 -0.476357 -0.915032 9 1 0 1.450068 -1.739674 0.657682 10 1 0 0.915881 -1.603694 -1.133451 11 1 0 1.707081 0.784752 -1.149087 12 1 0 2.250020 0.580661 0.638537 13 1 0 -0.726498 -1.342900 1.512778 14 1 0 -0.935752 -2.308494 -0.056230 15 1 0 0.204980 1.450009 1.547610 16 1 0 0.745895 2.269468 -0.035417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2665808 3.7255235 2.2928107 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.3986010021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.461363 Diff= 0.513D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.124903 Diff=-0.534D+01 RMSDP= 0.587D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.765596 Diff=-0.359D+00 RMSDP= 0.253D-02. It= 4 PL= 0.159D-02 DiagD=F ESCF= 3.718472 Diff=-0.471D-01 RMSDP= 0.338D-03. It= 5 PL= 0.702D-03 DiagD=F ESCF= 3.730505 Diff= 0.120D-01 RMSDP= 0.209D-03. It= 6 PL= 0.323D-03 DiagD=F ESCF= 3.730272 Diff=-0.233D-03 RMSDP= 0.266D-03. It= 7 PL= 0.973D-04 DiagD=F ESCF= 3.730011 Diff=-0.262D-03 RMSDP= 0.803D-04. It= 8 PL= 0.636D-04 DiagD=F ESCF= 3.730073 Diff= 0.621D-04 RMSDP= 0.622D-04. 3-point extrapolation. It= 9 PL= 0.452D-04 DiagD=F ESCF= 3.730054 Diff=-0.185D-04 RMSDP= 0.159D-03. It= 10 PL= 0.175D-03 DiagD=F ESCF= 3.730046 Diff=-0.849D-05 RMSDP= 0.711D-04. It= 11 PL= 0.520D-04 DiagD=F ESCF= 3.730063 Diff= 0.171D-04 RMSDP= 0.551D-04. It= 12 PL= 0.375D-04 DiagD=F ESCF= 3.730048 Diff=-0.146D-04 RMSDP= 0.155D-03. It= 13 PL= 0.408D-05 DiagD=F ESCF= 3.729980 Diff=-0.680D-04 RMSDP= 0.820D-05. 4-point extrapolation. It= 14 PL= 0.334D-05 DiagD=F ESCF= 3.730026 Diff= 0.464D-04 RMSDP= 0.638D-05. It= 15 PL= 0.334D-05 DiagD=F ESCF= 3.730028 Diff= 0.156D-05 RMSDP= 0.258D-04. It= 16 PL= 0.203D-05 DiagD=F ESCF= 3.730024 Diff=-0.367D-05 RMSDP= 0.141D-05. It= 17 PL= 0.906D-06 DiagD=F ESCF= 3.730026 Diff= 0.162D-05 RMSDP= 0.105D-05. 3-point extrapolation. It= 18 PL= 0.514D-06 DiagD=F ESCF= 3.730026 Diff=-0.540D-08 RMSDP= 0.182D-05. It= 19 PL= 0.156D-05 DiagD=F ESCF= 3.730026 Diff=-0.727D-08 RMSDP= 0.137D-05. It= 20 PL= 0.665D-06 DiagD=F ESCF= 3.730026 Diff= 0.128D-07 RMSDP= 0.105D-05. It= 21 PL= 0.438D-06 DiagD=F ESCF= 3.730026 Diff=-0.535D-08 RMSDP= 0.210D-05. It= 22 PL= 0.318D-06 DiagD=F ESCF= 3.730026 Diff=-0.140D-07 RMSDP= 0.338D-06. It= 23 PL= 0.211D-06 DiagD=F ESCF= 3.730026 Diff= 0.689D-08 RMSDP= 0.262D-06. 3-point extrapolation. It= 24 PL= 0.164D-06 DiagD=F ESCF= 3.730026 Diff=-0.332D-09 RMSDP= 0.739D-06. It= 25 PL= 0.677D-06 DiagD=F ESCF= 3.730026 Diff=-0.129D-09 RMSDP= 0.295D-06. It= 26 PL= 0.182D-06 DiagD=F ESCF= 3.730026 Diff= 0.268D-09 RMSDP= 0.229D-06. It= 27 PL= 0.140D-06 DiagD=F ESCF= 3.730026 Diff=-0.250D-09 RMSDP= 0.587D-06. It= 28 PL= 0.619D-07 DiagD=F ESCF= 3.730026 Diff=-0.101D-08 RMSDP= 0.482D-07. Energy= 0.137078614727 NIter= 29. Dipole moment= 0.141324 -0.023768 0.045966 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002837804 -0.004266888 0.004894434 2 6 -0.001489915 0.006069641 -0.005726965 3 6 -0.004987376 0.005708372 -0.007035120 4 6 0.004527173 -0.007431558 0.005239931 5 6 0.003725663 0.012752936 -0.007214764 6 6 -0.007162556 0.009626956 -0.013264320 7 1 0.000746406 -0.002430620 0.007385971 8 1 0.000359193 -0.003449661 0.006872021 9 1 0.002636372 -0.001952781 0.003702434 10 1 0.001636058 -0.003240801 0.002488282 11 1 0.002713762 -0.002250565 0.003418099 12 1 0.001047241 -0.003674582 0.003031342 13 1 -0.001157093 -0.012775287 0.004969878 14 1 0.000254816 0.007628917 -0.004734202 15 1 0.008849637 0.001632742 0.010181718 16 1 -0.014537186 -0.001946822 -0.014208737 ------------------------------------------------------------------- Cartesian Forces: Max 0.014537186 RMS 0.006397097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010018100 RMS 0.002467491 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.04329 0.00577 0.01241 0.01417 0.01472 Eigenvalues --- 0.01625 0.02487 0.03246 0.03522 0.03659 Eigenvalues --- 0.04177 0.04451 0.04741 0.05223 0.05968 Eigenvalues --- 0.06534 0.06967 0.07735 0.07861 0.07928 Eigenvalues --- 0.08074 0.08558 0.08783 0.09172 0.13461 Eigenvalues --- 0.15881 0.16148 0.18924 0.24574 0.27796 Eigenvalues --- 0.33021 0.34230 0.34778 0.35540 0.35632 Eigenvalues --- 0.36103 0.36333 0.37193 0.37230 0.37835 Eigenvalues --- 0.41358 0.501951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05208 0.35114 0.12172 0.10424 -0.03941 R6 R7 R8 R9 R10 1 -0.04617 0.03910 -0.01075 -0.01384 -0.04183 R11 R12 R13 R14 R15 1 -0.01222 -0.13651 0.30419 0.05082 0.08424 R16 R17 R18 R19 R20 1 -0.02039 -0.01163 -0.07370 -0.00719 -0.00184 R21 R22 R23 R24 R25 1 0.06050 0.15675 0.07517 0.00282 0.00168 R26 R27 A1 A2 A3 1 0.14958 -0.04207 0.07202 0.03006 0.00117 A4 A5 A6 A7 A8 1 -0.01035 0.01415 -0.00708 -0.01637 -0.00477 A9 A10 A11 A12 A13 1 0.01851 0.06771 0.00073 0.00572 0.07885 A14 A15 A16 A17 A18 1 0.02962 -0.02362 0.01970 0.05269 -0.01579 A19 A20 A21 A22 A23 1 -0.03407 -0.08570 -0.12893 -0.03995 -0.06511 A24 A25 A26 A27 A28 1 -0.09662 -0.04085 -0.11613 -0.09719 -0.02439 A29 A30 D1 D2 D3 1 -0.09896 -0.10886 -0.17514 -0.20994 0.08842 D4 D5 D6 D7 D8 1 0.05362 -0.01575 -0.04472 0.01763 -0.01134 D9 D10 D11 D12 D13 1 0.20600 -0.00630 0.23631 0.02401 0.31192 D14 D15 D16 D17 D18 1 0.05392 0.04604 -0.21197 -0.07154 -0.10634 D19 D20 D21 D22 D23 1 0.02549 0.00277 0.01903 -0.00924 -0.03197 D24 D25 D26 D27 D28 1 -0.01571 0.02250 -0.00023 0.01603 0.12568 D29 D30 D31 D32 D33 1 0.15599 -0.11553 -0.09060 -0.10085 -0.08893 D34 D35 D36 D37 D38 1 -0.06400 -0.07425 -0.09874 -0.07381 -0.08405 D39 D40 D41 D42 D43 1 0.04816 0.17702 -0.08098 0.18306 -0.08282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02710 -0.05208 -0.00278 -0.04329 2 R2 -0.27996 0.35114 -0.01851 0.00577 3 R3 -0.18230 0.12172 -0.00857 0.01241 4 R4 -0.18791 0.10424 -0.00441 0.01417 5 R5 0.01030 -0.03941 0.00856 0.01472 6 R6 0.00629 -0.04617 -0.00178 0.01625 7 R7 -0.05736 0.03910 -0.00065 0.02487 8 R8 0.00734 -0.01075 -0.00250 0.03246 9 R9 -0.07543 -0.01384 0.00244 0.03522 10 R10 0.00889 -0.04183 0.00509 0.03659 11 R11 0.00712 -0.01222 0.00207 0.04177 12 R12 0.00583 -0.13651 -0.00135 0.04451 13 R13 -0.27008 0.30419 0.00040 0.04741 14 R14 -0.19587 0.05082 0.00361 0.05223 15 R15 -0.20591 0.08424 0.00052 0.05968 16 R16 0.00702 -0.02039 0.00130 0.06534 17 R17 0.00650 -0.01163 0.00058 0.06967 18 R18 0.00694 -0.07370 0.00128 0.07735 19 R19 0.00278 -0.00719 0.00015 0.07861 20 R20 0.00814 -0.00184 0.00098 0.07928 21 R21 -0.01117 0.06050 -0.00031 0.08074 22 R22 -0.09122 0.15675 0.00041 0.08558 23 R23 -0.31244 0.07517 -0.00001 0.08783 24 R24 0.00359 0.00282 0.00160 0.09172 25 R25 0.00873 0.00168 0.00145 0.13461 26 R26 -0.08311 0.14958 -0.00017 0.15881 27 R27 0.12266 -0.04207 -0.00046 0.16148 28 A1 -0.01918 0.07202 -0.00033 0.18924 29 A2 -0.01420 0.03006 -0.00122 0.24574 30 A3 -0.00890 0.00117 0.00399 0.27796 31 A4 0.01360 -0.01035 -0.00031 0.33021 32 A5 -0.00664 0.01415 0.00019 0.34230 33 A6 -0.00799 -0.00708 -0.00042 0.34778 34 A7 0.01905 -0.01637 0.00022 0.35540 35 A8 -0.00928 -0.00477 0.00004 0.35632 36 A9 -0.01015 0.01851 0.00069 0.36103 37 A10 -0.02422 0.06771 0.00026 0.36333 38 A11 -0.01210 0.00073 0.00055 0.37193 39 A12 -0.00038 0.00572 -0.00017 0.37230 40 A13 -0.01001 0.07885 0.00069 0.37835 41 A14 -0.01577 0.02962 -0.00066 0.41358 42 A15 -0.00432 -0.02362 0.00131 0.50195 43 A16 -0.01173 0.01970 0.000001000.00000 44 A17 -0.00130 0.05269 0.000001000.00000 45 A18 -0.00694 -0.01579 0.000001000.00000 46 A19 0.02626 -0.03407 0.000001000.00000 47 A20 0.09600 -0.08570 0.000001000.00000 48 A21 -0.02916 -0.12893 0.000001000.00000 49 A22 0.03634 -0.03995 0.000001000.00000 50 A23 0.09081 -0.06511 0.000001000.00000 51 A24 -0.04048 -0.09662 0.000001000.00000 52 A25 0.04753 -0.04085 0.000001000.00000 53 A26 0.02276 -0.11613 0.000001000.00000 54 A27 0.01533 -0.09719 0.000001000.00000 55 A28 0.01450 -0.02439 0.000001000.00000 56 A29 0.03359 -0.09896 0.000001000.00000 57 A30 0.03009 -0.10886 0.000001000.00000 58 D1 0.20362 -0.17514 0.000001000.00000 59 D2 0.19213 -0.20994 0.000001000.00000 60 D3 0.09340 0.08842 0.000001000.00000 61 D4 0.08191 0.05362 0.000001000.00000 62 D5 0.00988 -0.01575 0.000001000.00000 63 D6 0.00476 -0.04472 0.000001000.00000 64 D7 0.02125 0.01763 0.000001000.00000 65 D8 0.01612 -0.01134 0.000001000.00000 66 D9 -0.24964 0.20600 0.000001000.00000 67 D10 -0.14490 -0.00630 0.000001000.00000 68 D11 -0.24456 0.23631 0.000001000.00000 69 D12 -0.13981 0.02401 0.000001000.00000 70 D13 -0.15269 0.31192 0.000001000.00000 71 D14 -0.05980 0.05392 0.000001000.00000 72 D15 -0.05568 0.04604 0.000001000.00000 73 D16 0.03721 -0.21197 0.000001000.00000 74 D17 0.07039 -0.07154 0.000001000.00000 75 D18 0.05891 -0.10634 0.000001000.00000 76 D19 -0.02323 0.02549 0.000001000.00000 77 D20 -0.02026 0.00277 0.000001000.00000 78 D21 -0.03719 0.01903 0.000001000.00000 79 D22 -0.04636 -0.00924 0.000001000.00000 80 D23 -0.04339 -0.03197 0.000001000.00000 81 D24 -0.06031 -0.01571 0.000001000.00000 82 D25 -0.04119 0.02250 0.000001000.00000 83 D26 -0.03823 -0.00023 0.000001000.00000 84 D27 -0.05515 0.01603 0.000001000.00000 85 D28 -0.11462 0.12568 0.000001000.00000 86 D29 -0.10954 0.15599 0.000001000.00000 87 D30 0.11366 -0.11553 0.000001000.00000 88 D31 0.12372 -0.09060 0.000001000.00000 89 D32 0.11694 -0.10085 0.000001000.00000 90 D33 0.14678 -0.08893 0.000001000.00000 91 D34 0.15684 -0.06400 0.000001000.00000 92 D35 0.15006 -0.07425 0.000001000.00000 93 D36 0.13502 -0.09874 0.000001000.00000 94 D37 0.14508 -0.07381 0.000001000.00000 95 D38 0.13830 -0.08405 0.000001000.00000 96 D39 -0.05105 0.04816 0.000001000.00000 97 D40 -0.09621 0.17702 0.000001000.00000 98 D41 -0.00332 -0.08098 0.000001000.00000 99 D42 -0.10752 0.18306 0.000001000.00000 100 D43 -0.01052 -0.08282 0.000001000.00000 RFO step: Lambda0=1.779233458D-04 Lambda=-1.96820593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.02441191 RMS(Int)= 0.00059459 Iteration 2 RMS(Cart)= 0.00055389 RMS(Int)= 0.00013209 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00013209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61623 0.00195 0.00000 0.00531 0.00544 2.62167 R2 4.18375 -0.00244 0.00000 -0.01572 -0.01566 4.16809 R3 4.47930 0.00062 0.00000 0.01139 0.01146 4.49077 R4 4.50850 0.00050 0.00000 0.01436 0.01446 4.52295 R5 2.07987 0.00057 0.00000 -0.00072 -0.00066 2.07921 R6 2.08149 0.00076 0.00000 0.00012 0.00012 2.08161 R7 2.61173 0.00178 0.00000 0.00794 0.00800 2.61973 R8 2.09137 0.00038 0.00000 0.00025 0.00025 2.09162 R9 5.42577 -0.00015 0.00000 -0.00778 -0.00795 5.41782 R10 2.61565 0.00518 0.00000 0.02068 0.02079 2.63644 R11 2.08933 0.00065 0.00000 0.00099 0.00099 2.09032 R12 5.41263 0.00082 0.00000 -0.00601 -0.00616 5.40647 R13 4.00599 -0.00199 0.00000 -0.01143 -0.01115 3.99484 R14 4.47653 0.00078 0.00000 0.00696 0.00715 4.48368 R15 4.40852 0.00041 0.00000 0.00721 0.00730 4.41581 R16 2.08091 0.00054 0.00000 0.00033 0.00041 2.08133 R17 2.07750 0.00052 0.00000 0.00199 0.00209 2.07959 R18 2.61127 0.00058 0.00000 0.00054 0.00065 2.61192 R19 2.07433 0.00014 0.00000 0.00042 0.00037 2.07470 R20 2.07923 0.00035 0.00000 0.00117 0.00114 2.08037 R21 6.29242 -0.00448 0.00000 -0.08165 -0.08182 6.21060 R22 4.90677 -0.00441 0.00000 -0.05896 -0.05904 4.84773 R23 4.26431 0.01002 0.00000 0.09874 0.09849 4.36280 R24 2.07595 0.00011 0.00000 0.00099 0.00096 2.07691 R25 2.07202 0.00014 0.00000 0.00031 0.00031 2.07233 R26 4.96404 -0.00463 0.00000 -0.05891 -0.05890 4.90515 R27 6.17875 -0.00404 0.00000 -0.07658 -0.07666 6.10209 A1 2.14783 0.00036 0.00000 0.00304 0.00277 2.15060 A2 2.05011 -0.00080 0.00000 0.00091 0.00087 2.05099 A3 2.00196 -0.00040 0.00000 -0.00489 -0.00463 1.99733 A4 2.19687 -0.00043 0.00000 -0.00784 -0.00790 2.18897 A5 2.04455 0.00024 0.00000 0.00449 0.00447 2.04902 A6 2.03618 0.00008 0.00000 0.00193 0.00190 2.03809 A7 2.18925 -0.00052 0.00000 -0.00682 -0.00688 2.18237 A8 2.04287 -0.00012 0.00000 -0.00025 -0.00028 2.04259 A9 2.04642 0.00053 0.00000 0.00554 0.00550 2.05192 A10 2.13984 0.00042 0.00000 0.00403 0.00352 2.14336 A11 2.05699 -0.00047 0.00000 -0.00036 -0.00043 2.05657 A12 2.01885 -0.00086 0.00000 -0.00778 -0.00736 2.01149 A13 2.10579 -0.00018 0.00000 0.00396 0.00389 2.10968 A14 2.07266 -0.00053 0.00000 -0.00249 -0.00248 2.07018 A15 2.05129 -0.00041 0.00000 -0.00895 -0.00910 2.04219 A16 2.08731 -0.00071 0.00000 -0.00469 -0.00473 2.08258 A17 2.12222 0.00006 0.00000 0.00202 0.00191 2.12413 A18 2.04637 -0.00021 0.00000 -0.00418 -0.00445 2.04191 A19 1.76138 -0.00062 0.00000 -0.00643 -0.00653 1.75484 A20 1.73309 -0.00157 0.00000 -0.02555 -0.02546 1.70763 A21 1.58991 0.00441 0.00000 0.03707 0.03711 1.62701 A22 1.79942 -0.00142 0.00000 -0.01077 -0.01086 1.78856 A23 1.79448 -0.00176 0.00000 -0.02943 -0.02944 1.76504 A24 1.43947 0.00598 0.00000 0.05583 0.05606 1.49553 A25 1.94175 0.00076 0.00000 0.00168 0.00165 1.94340 A26 1.55205 0.00134 0.00000 0.00911 0.00911 1.56116 A27 1.51457 0.00107 0.00000 0.00890 0.00884 1.52342 A28 1.96202 0.00056 0.00000 -0.00123 -0.00133 1.96069 A29 1.46992 0.00142 0.00000 0.01295 0.01299 1.48291 A30 1.48588 0.00136 0.00000 0.01473 0.01479 1.50067 D1 1.03717 -0.00312 0.00000 -0.05523 -0.05516 0.98201 D2 -2.22200 -0.00427 0.00000 -0.07000 -0.06996 -2.29196 D3 -2.55470 -0.00536 0.00000 -0.05890 -0.05888 -2.61358 D4 0.46931 -0.00651 0.00000 -0.07367 -0.07369 0.39563 D5 -0.01781 0.00025 0.00000 0.00468 0.00467 -0.01315 D6 3.01717 -0.00095 0.00000 -0.01248 -0.01246 3.00470 D7 -3.04232 0.00139 0.00000 0.01923 0.01923 -3.02310 D8 -0.00734 0.00019 0.00000 0.00207 0.00210 -0.00525 D9 -1.06284 0.00347 0.00000 0.05615 0.05610 -1.00675 D10 2.48221 0.00628 0.00000 0.06971 0.06984 2.55205 D11 2.18556 0.00470 0.00000 0.07367 0.07363 2.25919 D12 -0.55257 0.00751 0.00000 0.08722 0.08738 -0.46520 D13 2.85166 -0.00369 0.00000 -0.02902 -0.02895 2.82271 D14 -0.03420 0.00024 0.00000 0.00313 0.00316 -0.03104 D15 0.06388 -0.00003 0.00000 -0.00334 -0.00335 0.06054 D16 -2.82198 0.00391 0.00000 0.02881 0.02876 -2.79321 D17 -0.86139 -0.00081 0.00000 -0.01932 -0.01929 -0.88067 D18 2.16262 -0.00197 0.00000 -0.03409 -0.03409 2.12853 D19 0.72435 0.00124 0.00000 0.02024 0.02025 0.74460 D20 2.81320 0.00113 0.00000 0.02039 0.02039 2.83359 D21 -1.40937 0.00049 0.00000 0.01184 0.01189 -1.39748 D22 -1.48320 0.00163 0.00000 0.02843 0.02822 -1.45498 D23 0.60566 0.00152 0.00000 0.02858 0.02835 0.63401 D24 2.66627 0.00088 0.00000 0.02002 0.01986 2.68613 D25 2.78835 0.00135 0.00000 0.02887 0.02896 2.81731 D26 -1.40598 0.00124 0.00000 0.02902 0.02909 -1.37689 D27 0.65463 0.00060 0.00000 0.02047 0.02060 0.67523 D28 0.94051 0.00024 0.00000 0.01111 0.01101 0.95151 D29 -2.09428 0.00147 0.00000 0.02862 0.02854 -2.06574 D30 -0.78850 -0.00069 0.00000 -0.01261 -0.01264 -0.80113 D31 1.35255 -0.00011 0.00000 -0.00379 -0.00383 1.34873 D32 -2.87724 -0.00068 0.00000 -0.01388 -0.01392 -2.89116 D33 1.45142 -0.00173 0.00000 -0.02719 -0.02688 1.42454 D34 -2.69071 -0.00115 0.00000 -0.01837 -0.01807 -2.70879 D35 -0.63732 -0.00172 0.00000 -0.02846 -0.02817 -0.66549 D36 -2.82963 -0.00141 0.00000 -0.02339 -0.02352 -2.85314 D37 -0.68857 -0.00083 0.00000 -0.01457 -0.01471 -0.70328 D38 1.36482 -0.00140 0.00000 -0.02466 -0.02480 1.34002 D39 0.02793 0.00021 0.00000 -0.00106 -0.00102 0.02691 D40 -1.65208 -0.00156 0.00000 -0.01419 -0.01410 -1.66618 D41 1.74525 0.00237 0.00000 0.01796 0.01801 1.76326 D42 -1.75151 -0.00192 0.00000 -0.01590 -0.01588 -1.76739 D43 1.74389 0.00175 0.00000 0.00978 0.00973 1.75362 Item Value Threshold Converged? Maximum Force 0.010018 0.000450 NO RMS Force 0.002467 0.000300 NO Maximum Displacement 0.122511 0.001800 NO RMS Displacement 0.024464 0.001200 NO Predicted change in Energy=-6.607155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471467 2.071718 1.137851 2 6 0 -1.852454 1.955773 1.201941 3 6 0 -2.585786 0.851946 0.794981 4 6 0 -2.045191 -0.309661 0.242844 5 6 0 -0.623463 -0.887580 1.696665 6 6 0 0.137334 0.188933 2.112234 7 1 0 -3.666682 0.852024 1.029987 8 1 0 -2.407010 2.756631 1.727475 9 1 0 1.112620 0.372985 1.640148 10 1 0 -0.062443 0.704471 3.059286 11 1 0 -1.437229 -1.277313 2.322161 12 1 0 -0.204263 -1.568683 0.940152 13 1 0 0.101031 1.950463 0.206111 14 1 0 0.022476 2.697382 1.898087 15 1 0 -1.427285 -0.305427 -0.668877 16 1 0 -2.541803 -1.265333 0.468920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387328 0.000000 3 C 2.464904 1.386300 0.000000 4 C 2.991423 2.467632 1.395145 0.000000 5 C 3.015431 3.136851 2.773031 2.113976 0.000000 6 C 2.205661 2.812404 3.096793 2.916613 1.382169 7 H 3.421797 2.130552 1.106149 2.144374 3.568174 8 H 2.136139 1.106838 2.128222 3.425958 4.057372 9 H 2.376411 3.389530 3.823862 3.519977 2.146207 10 H 2.393444 2.866989 3.393536 3.590557 2.169356 11 H 3.681209 3.446760 2.860981 2.372663 1.097885 12 H 3.655544 3.899598 3.398849 2.336748 1.100882 13 H 1.100271 2.192672 2.961840 3.117014 3.286508 14 H 1.101542 2.133065 3.380164 4.007167 3.648255 15 H 3.135071 2.965426 2.196478 1.101391 2.565311 16 H 3.983675 3.374618 2.142690 1.100474 2.308697 6 7 8 9 10 6 C 0.000000 7 H 4.010173 0.000000 8 H 3.635217 2.387633 0.000000 9 H 1.099055 4.841850 4.251728 0.000000 10 H 1.096630 4.138885 3.388521 1.872060 0.000000 11 H 2.161758 3.342791 4.191281 3.112933 2.522074 12 H 2.140019 4.225665 4.917349 2.448316 3.110960 13 H 2.595691 4.010113 3.042158 2.359706 3.117664 14 H 2.520192 4.215310 2.436190 2.580266 2.308092 15 H 3.229086 3.039857 4.009808 3.498993 4.096569 16 H 3.463112 2.462387 4.216435 4.172609 4.091130 11 12 13 14 15 11 H 0.000000 12 H 1.874847 0.000000 13 H 4.154811 3.607827 0.000000 14 H 4.255442 4.378169 1.851173 0.000000 15 H 3.144991 2.383395 2.861886 4.208084 0.000000 16 H 2.157482 2.403783 4.170729 4.931648 1.859611 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.894923 -1.294932 0.434061 2 6 0 -1.457538 -0.222813 -0.243215 3 6 0 -0.970294 1.075033 -0.239242 4 6 0 0.156653 1.505432 0.461599 5 6 0 1.653536 0.177879 -0.220926 6 6 0 1.204657 -1.129370 -0.221143 7 1 0 -1.447537 1.793314 -0.931972 8 1 0 -2.292038 -0.439975 -0.937148 9 1 0 1.423455 -1.773735 0.641900 10 1 0 0.875673 -1.625591 -1.142083 11 1 0 1.720647 0.750689 -1.155130 12 1 0 2.270807 0.523193 0.622683 13 1 0 -0.713956 -1.294387 1.519347 14 1 0 -1.018535 -2.296788 -0.006847 15 1 0 0.258021 1.397178 1.552959 16 1 0 0.770923 2.298724 0.009489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2518819 3.7378327 2.3030978 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.3435278586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.326761 Diff= 0.499D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.957661 Diff=-0.537D+01 RMSDP= 0.590D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.594892 Diff=-0.363D+00 RMSDP= 0.253D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.547482 Diff=-0.474D-01 RMSDP= 0.288D-03. It= 5 PL= 0.649D-03 DiagD=F ESCF= 3.559778 Diff= 0.123D-01 RMSDP= 0.156D-03. It= 6 PL= 0.293D-03 DiagD=F ESCF= 3.559635 Diff=-0.143D-03 RMSDP= 0.178D-03. It= 7 PL= 0.786D-04 DiagD=F ESCF= 3.559512 Diff=-0.123D-03 RMSDP= 0.491D-04. It= 8 PL= 0.487D-04 DiagD=F ESCF= 3.559545 Diff= 0.336D-04 RMSDP= 0.377D-04. 3-point extrapolation. It= 9 PL= 0.327D-04 DiagD=F ESCF= 3.559539 Diff=-0.686D-05 RMSDP= 0.847D-04. It= 10 PL= 0.116D-03 DiagD=F ESCF= 3.559534 Diff=-0.429D-05 RMSDP= 0.446D-04. It= 11 PL= 0.385D-04 DiagD=F ESCF= 3.559543 Diff= 0.831D-05 RMSDP= 0.343D-04. It= 12 PL= 0.266D-04 DiagD=F ESCF= 3.559537 Diff=-0.568D-05 RMSDP= 0.862D-04. It= 13 PL= 0.365D-05 DiagD=F ESCF= 3.559515 Diff=-0.218D-04 RMSDP= 0.702D-05. 4-point extrapolation. It= 14 PL= 0.284D-05 DiagD=F ESCF= 3.559529 Diff= 0.137D-04 RMSDP= 0.547D-05. It= 15 PL= 0.438D-05 DiagD=F ESCF= 3.559529 Diff= 0.315D-06 RMSDP= 0.237D-04. It= 16 PL= 0.193D-05 DiagD=F ESCF= 3.559527 Diff=-0.224D-05 RMSDP= 0.234D-05. It= 17 PL= 0.897D-06 DiagD=F ESCF= 3.559528 Diff= 0.160D-05 RMSDP= 0.178D-05. 3-point extrapolation. It= 18 PL= 0.733D-06 DiagD=F ESCF= 3.559528 Diff=-0.155D-07 RMSDP= 0.395D-05. It= 19 PL= 0.274D-05 DiagD=F ESCF= 3.559528 Diff=-0.100D-07 RMSDP= 0.212D-05. It= 20 PL= 0.873D-06 DiagD=F ESCF= 3.559528 Diff= 0.192D-07 RMSDP= 0.163D-05. It= 21 PL= 0.692D-06 DiagD=F ESCF= 3.559528 Diff=-0.129D-07 RMSDP= 0.461D-05. It= 22 PL= 0.388D-06 DiagD=F ESCF= 3.559528 Diff=-0.607D-07 RMSDP= 0.225D-06. It= 23 PL= 0.211D-06 DiagD=F ESCF= 3.559528 Diff= 0.419D-07 RMSDP= 0.174D-06. 3-point extrapolation. It= 24 PL= 0.144D-06 DiagD=F ESCF= 3.559528 Diff=-0.140D-09 RMSDP= 0.361D-06. It= 25 PL= 0.502D-06 DiagD=F ESCF= 3.559528 Diff=-0.105D-09 RMSDP= 0.211D-06. It= 26 PL= 0.175D-06 DiagD=F ESCF= 3.559528 Diff= 0.198D-09 RMSDP= 0.161D-06. It= 27 PL= 0.117D-06 DiagD=F ESCF= 3.559528 Diff=-0.124D-09 RMSDP= 0.371D-06. It= 28 PL= 0.340D-07 DiagD=F ESCF= 3.559528 Diff=-0.411D-09 RMSDP= 0.418D-07. Energy= 0.130812820894 NIter= 29. Dipole moment= 0.153481 -0.031442 0.045395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001061797 -0.004852528 0.004822100 2 6 0.000277731 0.001472134 -0.006067634 3 6 0.001809752 -0.001788348 -0.009221552 4 6 0.000122915 0.002918905 0.010623649 5 6 0.001273764 0.010301658 -0.008218066 6 6 -0.005564755 0.010255946 -0.012063956 7 1 0.001895963 -0.002525380 0.005546167 8 1 0.000757567 -0.003431832 0.005290434 9 1 0.002196070 -0.001431250 0.003423971 10 1 0.001053433 -0.002778158 0.001927375 11 1 0.002209927 -0.001457353 0.002935199 12 1 0.000722860 -0.003143361 0.002705818 13 1 -0.001741772 -0.011420602 0.004602271 14 1 0.000196792 0.005661416 -0.004195749 15 1 0.006874481 0.002317017 0.009881889 16 1 -0.011022930 -0.000098262 -0.011991917 ------------------------------------------------------------------- Cartesian Forces: Max 0.012063956 RMS 0.005631690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007383105 RMS 0.002227253 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.04302 0.00322 0.01215 0.01422 0.01465 Eigenvalues --- 0.01642 0.02486 0.03245 0.03537 0.03689 Eigenvalues --- 0.04186 0.04474 0.04792 0.05162 0.05993 Eigenvalues --- 0.06460 0.06934 0.07755 0.07880 0.07950 Eigenvalues --- 0.08062 0.08593 0.08766 0.09194 0.13576 Eigenvalues --- 0.15845 0.16132 0.18830 0.24669 0.28470 Eigenvalues --- 0.33218 0.34340 0.34726 0.35421 0.35520 Eigenvalues --- 0.35996 0.36230 0.37199 0.37231 0.37841 Eigenvalues --- 0.41484 0.502241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05336 0.35426 0.12107 0.10296 -0.03919 R6 R7 R8 R9 R10 1 -0.04618 0.03737 -0.01087 -0.01282 -0.04710 R11 R12 R13 R14 R15 1 -0.01253 -0.13903 0.30601 0.05189 0.08368 R16 R17 R18 R19 R20 1 -0.02035 -0.01232 -0.07374 -0.00727 -0.00201 R21 R22 R23 R24 R25 1 0.07632 0.16688 0.06112 0.00269 0.00168 R26 R27 A1 A2 A3 1 0.15940 -0.02891 0.07111 0.03097 0.00223 A4 A5 A6 A7 A8 1 -0.00995 0.01362 -0.00714 -0.01657 -0.00406 A9 A10 A11 A12 A13 1 0.01785 0.06690 0.00239 0.00841 0.07969 A14 A15 A16 A17 A18 1 0.03206 -0.01980 0.02294 0.05431 -0.01207 A19 A20 A21 A22 A23 1 -0.03363 -0.08054 -0.13511 -0.03879 -0.05864 A24 A25 A26 A27 A28 1 -0.10695 -0.04218 -0.11691 -0.09865 -0.02512 A29 A30 D1 D2 D3 1 -0.10123 -0.11170 -0.16640 -0.19896 0.09902 D4 D5 D6 D7 D8 1 0.06646 -0.01698 -0.04277 0.01398 -0.01180 D9 D10 D11 D12 D13 1 0.19752 -0.01886 0.22486 0.00847 0.31664 D14 D15 D16 D17 D18 1 0.05347 0.04738 -0.21579 -0.06804 -0.10061 D19 D20 D21 D22 D23 1 0.02181 0.00066 0.01634 -0.01684 -0.03799 D24 D25 D26 D27 D28 1 -0.02231 0.01527 -0.00587 0.00980 0.12489 D29 D30 D31 D32 D33 1 0.15222 -0.11484 -0.09125 -0.10082 -0.08226 D34 D35 D36 D37 D38 1 -0.05867 -0.06824 -0.09362 -0.07003 -0.07960 D39 D40 D41 D42 D43 1 0.04945 0.17983 -0.08334 0.18625 -0.08300 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02680 -0.05336 -0.00368 -0.04302 2 R2 -0.28887 0.35426 -0.01794 0.00322 3 R3 -0.18801 0.12107 -0.00556 0.01215 4 R4 -0.19342 0.10296 -0.00260 0.01422 5 R5 0.01033 -0.03919 0.00552 0.01465 6 R6 0.00691 -0.04618 -0.00228 0.01642 7 R7 -0.05892 0.03737 -0.00005 0.02486 8 R8 0.00807 -0.01087 -0.00090 0.03245 9 R9 -0.07791 -0.01282 0.00179 0.03537 10 R10 0.01079 -0.04710 0.00368 0.03689 11 R11 0.00792 -0.01253 0.00160 0.04186 12 R12 -0.00150 -0.13903 -0.00059 0.04474 13 R13 -0.27979 0.30601 0.00053 0.04792 14 R14 -0.20245 0.05189 0.00257 0.05162 15 R15 -0.21276 0.08368 0.00049 0.05993 16 R16 0.00740 -0.02035 0.00090 0.06460 17 R17 0.00741 -0.01232 0.00062 0.06934 18 R18 0.00680 -0.07374 0.00080 0.07755 19 R19 0.00364 -0.00727 -0.00007 0.07880 20 R20 0.00880 -0.00201 0.00085 0.07950 21 R21 -0.01506 0.07632 -0.00013 0.08062 22 R22 -0.09554 0.16688 0.00017 0.08593 23 R23 -0.31459 0.06112 -0.00010 0.08766 24 R24 0.00434 0.00269 0.00088 0.09194 25 R25 0.00931 0.00168 -0.00042 0.13576 26 R26 -0.08801 0.15940 0.00027 0.15845 27 R27 0.11660 -0.02891 0.00003 0.16132 28 A1 -0.01681 0.07111 0.00054 0.18830 29 A2 -0.01474 0.03097 0.00176 0.24669 30 A3 -0.01143 0.00223 -0.00588 0.28470 31 A4 0.01350 -0.00995 0.00079 0.33218 32 A5 -0.00660 0.01362 0.00099 0.34340 33 A6 -0.00837 -0.00714 0.00058 0.34726 34 A7 0.01881 -0.01657 0.00017 0.35421 35 A8 -0.00962 -0.00406 0.00057 0.35520 36 A9 -0.00995 0.01785 -0.00040 0.35996 37 A10 -0.02062 0.06690 0.00047 0.36230 38 A11 -0.01385 0.00239 -0.00070 0.37199 39 A12 -0.00403 0.00841 -0.00027 0.37231 40 A13 -0.00991 0.07969 -0.00019 0.37841 41 A14 -0.01714 0.03206 0.00270 0.41484 42 A15 -0.00639 -0.01980 -0.00274 0.50224 43 A16 -0.01283 0.02294 0.000001000.00000 44 A17 -0.00139 0.05431 0.000001000.00000 45 A18 -0.00912 -0.01207 0.000001000.00000 46 A19 0.02660 -0.03363 0.000001000.00000 47 A20 0.09632 -0.08054 0.000001000.00000 48 A21 -0.02826 -0.13511 0.000001000.00000 49 A22 0.03524 -0.03879 0.000001000.00000 50 A23 0.09143 -0.05864 0.000001000.00000 51 A24 -0.03762 -0.10695 0.000001000.00000 52 A25 0.04870 -0.04218 0.000001000.00000 53 A26 0.02377 -0.11691 0.000001000.00000 54 A27 0.01614 -0.09865 0.000001000.00000 55 A28 0.01510 -0.02512 0.000001000.00000 56 A29 0.03475 -0.10123 0.000001000.00000 57 A30 0.03141 -0.11170 0.000001000.00000 58 D1 0.20352 -0.16640 0.000001000.00000 59 D2 0.18910 -0.19896 0.000001000.00000 60 D3 0.09126 0.09902 0.000001000.00000 61 D4 0.07685 0.06646 0.000001000.00000 62 D5 0.00967 -0.01698 0.000001000.00000 63 D6 0.00137 -0.04277 0.000001000.00000 64 D7 0.02390 0.01398 0.000001000.00000 65 D8 0.01560 -0.01180 0.000001000.00000 66 D9 -0.24768 0.19752 0.000001000.00000 67 D10 -0.14017 -0.01886 0.000001000.00000 68 D11 -0.23937 0.22486 0.000001000.00000 69 D12 -0.13186 0.00847 0.000001000.00000 70 D13 -0.15374 0.31664 0.000001000.00000 71 D14 -0.05725 0.05347 0.000001000.00000 72 D15 -0.05278 0.04738 0.000001000.00000 73 D16 0.04371 -0.21579 0.000001000.00000 74 D17 0.06929 -0.06804 0.000001000.00000 75 D18 0.05487 -0.10061 0.000001000.00000 76 D19 -0.02407 0.02181 0.000001000.00000 77 D20 -0.02135 0.00066 0.000001000.00000 78 D21 -0.03921 0.01634 0.000001000.00000 79 D22 -0.04616 -0.01684 0.000001000.00000 80 D23 -0.04344 -0.03799 0.000001000.00000 81 D24 -0.06129 -0.02231 0.000001000.00000 82 D25 -0.04172 0.01527 0.000001000.00000 83 D26 -0.03900 -0.00587 0.000001000.00000 84 D27 -0.05685 0.00980 0.000001000.00000 85 D28 -0.11226 0.12489 0.000001000.00000 86 D29 -0.10395 0.15222 0.000001000.00000 87 D30 0.10914 -0.11484 0.000001000.00000 88 D31 0.12107 -0.09125 0.000001000.00000 89 D32 0.11271 -0.10082 0.000001000.00000 90 D33 0.14037 -0.08226 0.000001000.00000 91 D34 0.15230 -0.05867 0.000001000.00000 92 D35 0.14395 -0.06824 0.000001000.00000 93 D36 0.13017 -0.09362 0.000001000.00000 94 D37 0.14209 -0.07003 0.000001000.00000 95 D38 0.13374 -0.07960 0.000001000.00000 96 D39 -0.04802 0.04945 0.000001000.00000 97 D40 -0.09438 0.17983 0.000001000.00000 98 D41 0.00212 -0.08334 0.000001000.00000 99 D42 -0.10739 0.18625 0.000001000.00000 100 D43 -0.00643 -0.08300 0.000001000.00000 RFO step: Lambda0=3.121835815D-04 Lambda=-1.80934061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02672608 RMS(Int)= 0.00061596 Iteration 2 RMS(Cart)= 0.00054882 RMS(Int)= 0.00010925 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62167 -0.00242 0.00000 -0.01259 -0.01257 2.60910 R2 4.16809 -0.00338 0.00000 -0.01927 -0.01922 4.14888 R3 4.49077 0.00008 0.00000 0.00679 0.00679 4.49756 R4 4.52295 0.00097 0.00000 0.01181 0.01193 4.53489 R5 2.07921 0.00066 0.00000 -0.00157 -0.00155 2.07766 R6 2.08161 0.00041 0.00000 -0.00181 -0.00181 2.07981 R7 2.61973 -0.00294 0.00000 -0.00292 -0.00288 2.61684 R8 2.09162 -0.00035 0.00000 -0.00217 -0.00217 2.08945 R9 5.41782 -0.00036 0.00000 -0.01784 -0.01796 5.39987 R10 2.63644 -0.00738 0.00000 -0.03442 -0.03432 2.60212 R11 2.09032 -0.00067 0.00000 -0.00321 -0.00321 2.08711 R12 5.40647 -0.00137 0.00000 -0.03108 -0.03112 5.37535 R13 3.99484 -0.00183 0.00000 -0.00983 -0.00964 3.98520 R14 4.48368 0.00168 0.00000 0.00803 0.00811 4.49179 R15 4.41581 0.00108 0.00000 0.00710 0.00720 4.42302 R16 2.08133 0.00009 0.00000 -0.00246 -0.00240 2.07893 R17 2.07959 -0.00030 0.00000 -0.00139 -0.00128 2.07831 R18 2.61192 0.00187 0.00000 0.00054 0.00067 2.61260 R19 2.07470 0.00016 0.00000 0.00058 0.00056 2.07526 R20 2.08037 -0.00010 0.00000 0.00099 0.00094 2.08131 R21 6.21060 -0.00539 0.00000 -0.09355 -0.09368 6.11692 R22 4.84773 -0.00366 0.00000 -0.05271 -0.05272 4.79501 R23 4.36280 0.00711 0.00000 0.08883 0.08859 4.45139 R24 2.07691 0.00021 0.00000 0.00119 0.00119 2.07810 R25 2.07233 -0.00013 0.00000 0.00048 0.00046 2.07279 R26 4.90515 -0.00376 0.00000 -0.05784 -0.05779 4.84736 R27 6.10209 -0.00512 0.00000 -0.08868 -0.08881 6.01328 A1 2.15060 -0.00060 0.00000 0.00113 0.00090 2.15149 A2 2.05099 -0.00009 0.00000 0.00251 0.00256 2.05354 A3 1.99733 -0.00015 0.00000 -0.00108 -0.00094 1.99640 A4 2.18897 0.00009 0.00000 -0.00768 -0.00782 2.18115 A5 2.04902 -0.00006 0.00000 0.00439 0.00443 2.05345 A6 2.03809 -0.00009 0.00000 0.00225 0.00230 2.04039 A7 2.18237 0.00023 0.00000 -0.00901 -0.00904 2.17334 A8 2.04259 0.00021 0.00000 0.00517 0.00513 2.04772 A9 2.05192 -0.00054 0.00000 0.00251 0.00249 2.05441 A10 2.14336 -0.00068 0.00000 -0.00109 -0.00131 2.14205 A11 2.05657 -0.00055 0.00000 -0.00358 -0.00391 2.05266 A12 2.01149 -0.00026 0.00000 -0.00264 -0.00237 2.00912 A13 2.10968 -0.00011 0.00000 0.00511 0.00513 2.11481 A14 2.07018 -0.00016 0.00000 -0.00131 -0.00129 2.06889 A15 2.04219 -0.00063 0.00000 -0.00881 -0.00891 2.03328 A16 2.08258 -0.00005 0.00000 -0.00232 -0.00226 2.08032 A17 2.12413 -0.00040 0.00000 0.00187 0.00185 2.12598 A18 2.04191 -0.00025 0.00000 -0.00479 -0.00500 2.03691 A19 1.75484 -0.00003 0.00000 -0.00553 -0.00568 1.74916 A20 1.70763 -0.00060 0.00000 -0.02257 -0.02249 1.68514 A21 1.62701 0.00278 0.00000 0.02429 0.02431 1.65133 A22 1.78856 0.00063 0.00000 -0.00369 -0.00392 1.78464 A23 1.76504 -0.00122 0.00000 -0.02517 -0.02517 1.73988 A24 1.49553 0.00466 0.00000 0.05164 0.05194 1.54747 A25 1.94340 -0.00085 0.00000 -0.00517 -0.00519 1.93821 A26 1.56116 0.00175 0.00000 0.00892 0.00889 1.57005 A27 1.52342 0.00146 0.00000 0.00817 0.00815 1.53157 A28 1.96069 -0.00120 0.00000 -0.00941 -0.00949 1.95120 A29 1.48291 0.00157 0.00000 0.01221 0.01221 1.49512 A30 1.50067 0.00212 0.00000 0.01510 0.01519 1.51586 D1 0.98201 -0.00254 0.00000 -0.05832 -0.05829 0.92372 D2 -2.29196 -0.00312 0.00000 -0.06773 -0.06774 -2.35971 D3 -2.61358 -0.00471 0.00000 -0.05206 -0.05205 -2.66563 D4 0.39563 -0.00529 0.00000 -0.06147 -0.06150 0.33413 D5 -0.01315 0.00054 0.00000 0.00563 0.00558 -0.00756 D6 3.00470 -0.00041 0.00000 -0.00716 -0.00724 2.99746 D7 -3.02310 0.00111 0.00000 0.01484 0.01482 -3.00828 D8 -0.00525 0.00016 0.00000 0.00204 0.00199 -0.00325 D9 -1.00675 0.00202 0.00000 0.05403 0.05394 -0.95280 D10 2.55205 0.00619 0.00000 0.07492 0.07496 2.62701 D11 2.25919 0.00292 0.00000 0.06672 0.06665 2.32584 D12 -0.46520 0.00709 0.00000 0.08761 0.08767 -0.37753 D13 2.82271 -0.00313 0.00000 -0.01946 -0.01943 2.80328 D14 -0.03104 -0.00026 0.00000 0.00264 0.00265 -0.02839 D15 0.06054 -0.00034 0.00000 -0.00261 -0.00265 0.05789 D16 -2.79321 0.00253 0.00000 0.01949 0.01943 -2.77378 D17 -0.88067 -0.00153 0.00000 -0.02628 -0.02628 -0.90695 D18 2.12853 -0.00210 0.00000 -0.03569 -0.03573 2.09280 D19 0.74460 0.00011 0.00000 0.01818 0.01813 0.76273 D20 2.83359 0.00056 0.00000 0.01957 0.01950 2.85309 D21 -1.39748 -0.00017 0.00000 0.01114 0.01117 -1.38630 D22 -1.45498 0.00096 0.00000 0.02613 0.02595 -1.42903 D23 0.63401 0.00141 0.00000 0.02751 0.02731 0.66133 D24 2.68613 0.00068 0.00000 0.01908 0.01899 2.70512 D25 2.81731 0.00070 0.00000 0.02575 0.02576 2.84307 D26 -1.37689 0.00114 0.00000 0.02714 0.02713 -1.34976 D27 0.67523 0.00041 0.00000 0.01871 0.01881 0.69404 D28 0.95151 0.00061 0.00000 0.01808 0.01795 0.96947 D29 -2.06574 0.00151 0.00000 0.03078 0.03066 -2.03508 D30 -0.80113 -0.00047 0.00000 -0.02092 -0.02090 -0.82203 D31 1.34873 0.00002 0.00000 -0.01244 -0.01245 1.33628 D32 -2.89116 -0.00077 0.00000 -0.02207 -0.02204 -2.91320 D33 1.42454 -0.00147 0.00000 -0.03449 -0.03431 1.39023 D34 -2.70879 -0.00099 0.00000 -0.02601 -0.02586 -2.73464 D35 -0.66549 -0.00177 0.00000 -0.03564 -0.03546 -0.70094 D36 -2.85314 -0.00090 0.00000 -0.02800 -0.02818 -2.88132 D37 -0.70328 -0.00042 0.00000 -0.01952 -0.01973 -0.72301 D38 1.34002 -0.00120 0.00000 -0.02915 -0.02932 1.31069 D39 0.02691 -0.00035 0.00000 -0.00064 -0.00069 0.02622 D40 -1.66618 -0.00154 0.00000 -0.00890 -0.00892 -1.67510 D41 1.76326 0.00133 0.00000 0.01320 0.01316 1.77642 D42 -1.76739 -0.00194 0.00000 -0.01119 -0.01120 -1.77859 D43 1.75362 0.00085 0.00000 0.00566 0.00558 1.75921 Item Value Threshold Converged? Maximum Force 0.007383 0.000450 NO RMS Force 0.002227 0.000300 NO Maximum Displacement 0.119025 0.001800 NO RMS Displacement 0.026798 0.001200 NO Predicted change in Energy=-5.776869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478332 2.060281 1.123673 2 6 0 -1.851556 1.945517 1.209425 3 6 0 -2.582914 0.842854 0.800954 4 6 0 -2.037967 -0.291903 0.242881 5 6 0 -0.631833 -0.877074 1.701553 6 6 0 0.130834 0.199002 2.116013 7 1 0 -3.657843 0.825362 1.054003 8 1 0 -2.399077 2.733516 1.758811 9 1 0 1.112800 0.370962 1.651813 10 1 0 -0.062379 0.713044 3.065521 11 1 0 -1.444719 -1.271593 2.325707 12 1 0 -0.207716 -1.565768 0.953983 13 1 0 0.083721 1.896077 0.193120 14 1 0 0.025810 2.716546 1.849239 15 1 0 -1.385776 -0.264984 -0.642666 16 1 0 -2.564666 -1.243509 0.405935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380677 0.000000 3 C 2.452660 1.384774 0.000000 4 C 2.956522 2.444382 1.376984 0.000000 5 C 2.997593 3.113989 2.752443 2.108877 0.000000 6 C 2.195491 2.793221 3.083561 2.907457 1.382526 7 H 3.411623 2.131097 1.104451 2.128427 3.531904 8 H 2.132113 1.105688 2.127414 3.403176 4.020297 9 H 2.380006 3.385607 3.821641 3.514514 2.145650 10 H 2.399758 2.857487 3.390900 3.588894 2.170981 11 H 3.671536 3.429489 2.844511 2.376952 1.098179 12 H 3.640091 3.885432 3.386214 2.340559 1.101380 13 H 1.099451 2.186462 2.930816 3.048161 3.236935 14 H 1.100586 2.127992 3.378619 3.986267 3.656283 15 H 3.057820 2.921217 2.178183 1.100123 2.537410 16 H 3.972778 3.365116 2.123507 1.099797 2.355577 6 7 8 9 10 6 C 0.000000 7 H 3.984252 0.000000 8 H 3.598861 2.392133 0.000000 9 H 1.099686 4.829378 4.233956 0.000000 10 H 1.096875 4.121429 3.354095 1.869929 0.000000 11 H 2.165408 3.303388 4.156088 3.113362 2.529224 12 H 2.139940 4.198915 4.892203 2.445742 3.110096 13 H 2.565112 3.985831 3.052372 2.347927 3.109919 14 H 2.533816 4.216429 2.426631 2.592737 2.345451 15 H 3.182091 3.038063 3.973018 3.451369 4.056916 16 H 3.502988 2.428015 4.204096 4.205054 4.142817 11 12 13 14 15 11 H 0.000000 12 H 1.870386 0.000000 13 H 4.113172 3.556433 0.000000 14 H 4.277234 4.381122 1.849122 0.000000 15 H 3.134961 2.372584 2.743746 4.134209 0.000000 16 H 2.222744 2.441193 4.112935 4.947295 1.856571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.831418 -1.318493 0.441613 2 6 0 -1.433512 -0.287328 -0.251534 3 6 0 -1.007035 1.030110 -0.243053 4 6 0 0.076366 1.495088 0.468371 5 6 0 1.633209 0.252488 -0.224120 6 6 0 1.246277 -1.074788 -0.224701 7 1 0 -1.493889 1.725177 -0.949924 8 1 0 -2.235958 -0.548889 -0.965826 9 1 0 1.508253 -1.710247 0.633710 10 1 0 0.947522 -1.589520 -1.146076 11 1 0 1.679600 0.831417 -1.156154 12 1 0 2.243185 0.622386 0.615011 13 1 0 -0.622649 -1.279082 1.520342 14 1 0 -0.935722 -2.336221 0.035857 15 1 0 0.186032 1.342588 1.552339 16 1 0 0.620307 2.359932 0.061274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2865569 3.7751220 2.3349138 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.8293470264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.203244 Diff= 0.487D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.825233 Diff=-0.538D+01 RMSDP= 0.596D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.457939 Diff=-0.367D+00 RMSDP= 0.264D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.407800 Diff=-0.501D-01 RMSDP= 0.400D-03. It= 5 PL= 0.646D-03 DiagD=F ESCF= 3.420211 Diff= 0.124D-01 RMSDP= 0.251D-03. It= 6 PL= 0.292D-03 DiagD=F ESCF= 3.419872 Diff=-0.339D-03 RMSDP= 0.321D-03. It= 7 PL= 0.104D-03 DiagD=F ESCF= 3.419487 Diff=-0.384D-03 RMSDP= 0.935D-04. It= 8 PL= 0.657D-04 DiagD=F ESCF= 3.419584 Diff= 0.964D-04 RMSDP= 0.717D-04. 3-point extrapolation. It= 9 PL= 0.447D-04 DiagD=F ESCF= 3.419559 Diff=-0.250D-04 RMSDP= 0.178D-03. It= 10 PL= 0.170D-03 DiagD=F ESCF= 3.419547 Diff=-0.122D-04 RMSDP= 0.829D-04. It= 11 PL= 0.513D-04 DiagD=F ESCF= 3.419571 Diff= 0.242D-04 RMSDP= 0.636D-04. It= 12 PL= 0.359D-04 DiagD=F ESCF= 3.419551 Diff=-0.196D-04 RMSDP= 0.174D-03. It= 13 PL= 0.440D-05 DiagD=F ESCF= 3.419464 Diff=-0.870D-04 RMSDP= 0.863D-05. 4-point extrapolation. It= 14 PL= 0.362D-05 DiagD=F ESCF= 3.419523 Diff= 0.592D-04 RMSDP= 0.664D-05. It= 15 PL= 0.316D-05 DiagD=F ESCF= 3.419525 Diff= 0.198D-05 RMSDP= 0.236D-04. It= 16 PL= 0.195D-05 DiagD=F ESCF= 3.419522 Diff=-0.380D-05 RMSDP= 0.800D-06. It= 17 PL= 0.797D-06 DiagD=F ESCF= 3.419523 Diff= 0.130D-05 RMSDP= 0.567D-06. It= 18 PL= 0.444D-06 DiagD=F ESCF= 3.419523 Diff=-0.162D-08 RMSDP= 0.889D-06. It= 19 PL= 0.149D-06 DiagD=F ESCF= 3.419523 Diff=-0.275D-08 RMSDP= 0.215D-06. It= 20 PL= 0.935D-07 DiagD=F ESCF= 3.419523 Diff= 0.950D-09 RMSDP= 0.165D-06. 3-point extrapolation. It= 21 PL= 0.897D-07 DiagD=F ESCF= 3.419523 Diff=-0.139D-09 RMSDP= 0.395D-06. It= 22 PL= 0.339D-06 DiagD=F ESCF= 3.419523 Diff=-0.614D-10 RMSDP= 0.192D-06. It= 23 PL= 0.104D-06 DiagD=F ESCF= 3.419523 Diff= 0.137D-09 RMSDP= 0.147D-06. It= 24 PL= 0.647D-07 DiagD=F ESCF= 3.419523 Diff=-0.116D-09 RMSDP= 0.346D-06. It= 25 PL= 0.471D-07 DiagD=F ESCF= 3.419523 Diff=-0.363D-09 RMSDP= 0.345D-07. Energy= 0.125667613059 NIter= 26. Dipole moment= 0.161993 -0.031368 0.049334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003167515 -0.001955046 0.003493506 2 6 -0.001455576 0.006755192 -0.002745580 3 6 -0.007071491 0.007620095 -0.002911779 4 6 0.003343900 -0.011377098 0.000317414 5 6 0.003183148 0.008754850 -0.005832611 6 6 -0.004909872 0.006328544 -0.010544608 7 1 0.000207047 -0.001441184 0.005584780 8 1 0.000325395 -0.002503436 0.004953000 9 1 0.001603438 -0.001011642 0.003075752 10 1 0.000456874 -0.002330860 0.001340897 11 1 0.001758483 -0.000542624 0.002400247 12 1 0.000297232 -0.002513225 0.002207695 13 1 -0.001280556 -0.010546481 0.003964757 14 1 0.000906522 0.004977748 -0.003389988 15 1 0.007354848 0.001301024 0.008348329 16 1 -0.007886909 -0.001515858 -0.010261811 ------------------------------------------------------------------- Cartesian Forces: Max 0.011377098 RMS 0.005001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010210274 RMS 0.002090682 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.04324 -0.00039 0.01241 0.01428 0.01478 Eigenvalues --- 0.01637 0.02491 0.03286 0.03547 0.03691 Eigenvalues --- 0.04188 0.04518 0.04845 0.05154 0.06022 Eigenvalues --- 0.06400 0.06892 0.07767 0.07888 0.07966 Eigenvalues --- 0.08068 0.08604 0.08735 0.09231 0.13689 Eigenvalues --- 0.15818 0.16121 0.18730 0.24795 0.29678 Eigenvalues --- 0.33379 0.34381 0.34705 0.35282 0.35410 Eigenvalues --- 0.35914 0.36158 0.37211 0.37236 0.37872 Eigenvalues --- 0.41813 0.502791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04959 0.35296 0.12350 0.10513 -0.03892 R6 R7 R8 R9 R10 1 -0.04563 0.04061 -0.01043 -0.01321 -0.03234 R11 R12 R13 R14 R15 1 -0.01151 -0.13795 0.30339 0.05259 0.08406 R16 R17 R18 R19 R20 1 -0.01955 -0.01180 -0.07389 -0.00732 -0.00188 R21 R22 R23 R24 R25 1 0.06738 0.15746 0.07231 0.00265 0.00168 R26 R27 A1 A2 A3 1 0.15025 -0.03765 0.06966 0.03191 0.00143 A4 A5 A6 A7 A8 1 -0.01323 0.01500 -0.00573 -0.01951 -0.00399 A9 A10 A11 A12 A13 1 0.02020 0.06793 0.00660 0.00921 0.07986 A14 A15 A16 A17 A18 1 0.03313 -0.01871 0.02392 0.05520 -0.01025 A19 A20 A21 A22 A23 1 -0.03493 -0.08413 -0.12940 -0.04285 -0.06201 A24 A25 A26 A27 A28 1 -0.10254 -0.04126 -0.11574 -0.09760 -0.02411 A29 A30 D1 D2 D3 1 -0.09982 -0.11070 -0.17407 -0.20842 0.09270 D4 D5 D6 D7 D8 1 0.05834 -0.01686 -0.04431 0.01573 -0.01171 D9 D10 D11 D12 D13 1 0.20572 -0.01491 0.23500 0.01438 0.31219 D14 D15 D16 D17 D18 1 0.05422 0.04687 -0.21110 -0.06872 -0.10307 D19 D20 D21 D22 D23 1 0.02522 0.00615 0.01840 -0.01302 -0.03210 D24 D25 D26 D27 D28 1 -0.01985 0.01893 -0.00015 0.01210 0.12549 D29 D30 D31 D32 D33 1 0.15478 -0.11659 -0.09262 -0.10423 -0.08335 D34 D35 D36 D37 D38 1 -0.05937 -0.07099 -0.09561 -0.07164 -0.08325 D39 D40 D41 D42 D43 1 0.04956 0.17686 -0.08111 0.18489 -0.08043 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02491 -0.04959 -0.00155 -0.04324 2 R2 -0.29939 0.35296 -0.01636 -0.00039 3 R3 -0.19435 0.12350 -0.00388 0.01241 4 R4 -0.19956 0.10513 -0.00118 0.01428 5 R5 0.01043 -0.03892 0.00464 0.01478 6 R6 0.00731 -0.04563 -0.00115 0.01637 7 R7 -0.06163 0.04061 -0.00031 0.02491 8 R8 0.00854 -0.01043 -0.00123 0.03286 9 R9 -0.08219 -0.01321 0.00152 0.03547 10 R10 0.00675 -0.03234 0.00234 0.03691 11 R11 0.00824 -0.01151 0.00096 0.04188 12 R12 -0.01335 -0.13795 -0.00047 0.04518 13 R13 -0.29000 0.30339 -0.00079 0.04845 14 R14 -0.20840 0.05259 0.00209 0.05154 15 R15 -0.22014 0.08406 0.00036 0.06022 16 R16 0.00776 -0.01955 0.00054 0.06400 17 R17 0.00800 -0.01180 0.00055 0.06892 18 R18 0.00690 -0.07389 0.00047 0.07767 19 R19 0.00442 -0.00732 0.00009 0.07888 20 R20 0.00951 -0.00188 -0.00066 0.07966 21 R21 -0.02226 0.06738 -0.00012 0.08068 22 R22 -0.10069 0.15746 -0.00002 0.08604 23 R23 -0.31701 0.07231 -0.00002 0.08735 24 R24 0.00506 0.00265 0.00088 0.09231 25 R25 0.01002 0.00168 0.00159 0.13689 26 R26 -0.09426 0.15025 -0.00042 0.15818 27 R27 0.10747 -0.03765 -0.00045 0.16121 28 A1 -0.01466 0.06966 -0.00088 0.18730 29 A2 -0.01496 0.03191 -0.00215 0.24795 30 A3 -0.01296 0.00143 0.00851 0.29678 31 A4 0.01398 -0.01323 -0.00066 0.33379 32 A5 -0.00684 0.01500 -0.00042 0.34381 33 A6 -0.00901 -0.00573 0.00140 0.34705 34 A7 0.01819 -0.01951 0.00046 0.35282 35 A8 -0.00933 -0.00399 0.00100 0.35410 36 A9 -0.01003 0.02020 0.00136 0.35914 37 A10 -0.01904 0.06793 -0.00029 0.36158 38 A11 -0.01568 0.00660 0.00095 0.37211 39 A12 -0.00732 0.00921 0.00080 0.37236 40 A13 -0.00922 0.07986 0.00191 0.37872 41 A14 -0.01784 0.03313 -0.00261 0.41813 42 A15 -0.00878 -0.01871 0.00339 0.50279 43 A16 -0.01347 0.02392 0.000001000.00000 44 A17 -0.00094 0.05520 0.000001000.00000 45 A18 -0.01144 -0.01025 0.000001000.00000 46 A19 0.02723 -0.03493 0.000001000.00000 47 A20 0.09687 -0.08413 0.000001000.00000 48 A21 -0.02848 -0.12940 0.000001000.00000 49 A22 0.03592 -0.04285 0.000001000.00000 50 A23 0.09221 -0.06201 0.000001000.00000 51 A24 -0.03446 -0.10254 0.000001000.00000 52 A25 0.04860 -0.04126 0.000001000.00000 53 A26 0.02539 -0.11574 0.000001000.00000 54 A27 0.01690 -0.09760 0.000001000.00000 55 A28 0.01431 -0.02411 0.000001000.00000 56 A29 0.03629 -0.09982 0.000001000.00000 57 A30 0.03314 -0.11070 0.000001000.00000 58 D1 0.20248 -0.17407 0.000001000.00000 59 D2 0.18554 -0.20842 0.000001000.00000 60 D3 0.08888 0.09270 0.000001000.00000 61 D4 0.07194 0.05834 0.000001000.00000 62 D5 0.00973 -0.01686 0.000001000.00000 63 D6 -0.00151 -0.04431 0.000001000.00000 64 D7 0.02641 0.01573 0.000001000.00000 65 D8 0.01517 -0.01171 0.000001000.00000 66 D9 -0.24521 0.20572 0.000001000.00000 67 D10 -0.13342 -0.01491 0.000001000.00000 68 D11 -0.23400 0.23500 0.000001000.00000 69 D12 -0.12221 0.01438 0.000001000.00000 70 D13 -0.15436 0.31219 0.000001000.00000 71 D14 -0.05475 0.05422 0.000001000.00000 72 D15 -0.04979 0.04687 0.000001000.00000 73 D16 0.04982 -0.21110 0.000001000.00000 74 D17 0.06695 -0.06872 0.000001000.00000 75 D18 0.05002 -0.10307 0.000001000.00000 76 D19 -0.02463 0.02522 0.000001000.00000 77 D20 -0.02210 0.00615 0.000001000.00000 78 D21 -0.04103 0.01840 0.000001000.00000 79 D22 -0.04601 -0.01302 0.000001000.00000 80 D23 -0.04347 -0.03210 0.000001000.00000 81 D24 -0.06240 -0.01985 0.000001000.00000 82 D25 -0.04202 0.01893 0.000001000.00000 83 D26 -0.03948 -0.00015 0.000001000.00000 84 D27 -0.05841 0.01210 0.000001000.00000 85 D28 -0.10889 0.12549 0.000001000.00000 86 D29 -0.09767 0.15478 0.000001000.00000 87 D30 0.10378 -0.11659 0.000001000.00000 88 D31 0.11777 -0.09262 0.000001000.00000 89 D32 0.10751 -0.10423 0.000001000.00000 90 D33 0.13325 -0.08335 0.000001000.00000 91 D34 0.14724 -0.05937 0.000001000.00000 92 D35 0.13698 -0.07099 0.000001000.00000 93 D36 0.12474 -0.09561 0.000001000.00000 94 D37 0.13873 -0.07164 0.000001000.00000 95 D38 0.12847 -0.08325 0.000001000.00000 96 D39 -0.04454 0.04956 0.000001000.00000 97 D40 -0.09196 0.17686 0.000001000.00000 98 D41 0.00765 -0.08111 0.000001000.00000 99 D42 -0.10693 0.18489 0.000001000.00000 100 D43 -0.00237 -0.08043 0.000001000.00000 RFO step: Lambda0=5.541720766D-05 Lambda=-1.75126524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.02458871 RMS(Int)= 0.00057347 Iteration 2 RMS(Cart)= 0.00052161 RMS(Int)= 0.00015139 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60910 0.00296 0.00000 0.00783 0.00800 2.61710 R2 4.14888 -0.00143 0.00000 -0.01987 -0.01977 4.12911 R3 4.49756 0.00046 0.00000 0.00834 0.00844 4.50600 R4 4.53489 -0.00021 0.00000 0.01072 0.01086 4.54574 R5 2.07766 0.00085 0.00000 0.00071 0.00079 2.07845 R6 2.07981 0.00115 0.00000 0.00157 0.00157 2.08137 R7 2.61684 0.00357 0.00000 0.01035 0.01041 2.62725 R8 2.08945 0.00052 0.00000 0.00053 0.00053 2.08998 R9 5.39987 -0.00025 0.00000 -0.01312 -0.01335 5.38651 R10 2.60212 0.01021 0.00000 0.03778 0.03792 2.64005 R11 2.08711 0.00110 0.00000 0.00210 0.00210 2.08921 R12 5.37535 0.00151 0.00000 -0.00340 -0.00361 5.37173 R13 3.98520 -0.00135 0.00000 -0.01139 -0.01106 3.97414 R14 4.49179 -0.00011 0.00000 0.00613 0.00643 4.49821 R15 4.42302 -0.00023 0.00000 0.00633 0.00642 4.42944 R16 2.07893 0.00087 0.00000 0.00172 0.00185 2.08078 R17 2.07831 0.00069 0.00000 0.00264 0.00275 2.08107 R18 2.61260 -0.00027 0.00000 0.00036 0.00053 2.61312 R19 2.07526 -0.00011 0.00000 0.00010 0.00002 2.07528 R20 2.08131 0.00029 0.00000 0.00068 0.00064 2.08194 R21 6.11692 -0.00353 0.00000 -0.09372 -0.09397 6.02295 R22 4.79501 -0.00350 0.00000 -0.06401 -0.06417 4.73084 R23 4.45139 0.00646 0.00000 0.08008 0.07985 4.53124 R24 2.07810 -0.00021 0.00000 0.00031 0.00027 2.07837 R25 2.07279 0.00014 0.00000 0.00006 0.00007 2.07286 R26 4.84736 -0.00370 0.00000 -0.06379 -0.06378 4.78358 R27 6.01328 -0.00288 0.00000 -0.08250 -0.08262 5.93066 A1 2.15149 0.00040 0.00000 -0.00292 -0.00315 2.14834 A2 2.05354 -0.00072 0.00000 0.00401 0.00393 2.05747 A3 1.99640 0.00000 0.00000 -0.00126 -0.00102 1.99537 A4 2.18115 -0.00081 0.00000 -0.01088 -0.01090 2.17026 A5 2.05345 0.00038 0.00000 0.00540 0.00539 2.05884 A6 2.04039 0.00031 0.00000 0.00442 0.00440 2.04479 A7 2.17334 -0.00097 0.00000 -0.00843 -0.00847 2.16487 A8 2.04772 -0.00018 0.00000 -0.00026 -0.00027 2.04746 A9 2.05441 0.00105 0.00000 0.00741 0.00740 2.06181 A10 2.14205 0.00042 0.00000 -0.00048 -0.00112 2.14093 A11 2.05266 0.00017 0.00000 0.00677 0.00678 2.05944 A12 2.00912 -0.00065 0.00000 -0.00589 -0.00544 2.00369 A13 2.11481 -0.00038 0.00000 -0.00125 -0.00130 2.11350 A14 2.06889 -0.00053 0.00000 -0.00102 -0.00101 2.06788 A15 2.03328 0.00004 0.00000 -0.00570 -0.00585 2.02743 A16 2.08032 -0.00081 0.00000 -0.00321 -0.00327 2.07705 A17 2.12598 0.00016 0.00000 -0.00127 -0.00137 2.12461 A18 2.03691 -0.00013 0.00000 -0.00402 -0.00431 2.03259 A19 1.74916 -0.00031 0.00000 -0.00418 -0.00435 1.74481 A20 1.68514 -0.00161 0.00000 -0.02614 -0.02607 1.65907 A21 1.65133 0.00285 0.00000 0.03320 0.03322 1.68454 A22 1.78464 -0.00185 0.00000 -0.01196 -0.01207 1.77257 A23 1.73988 -0.00163 0.00000 -0.03212 -0.03216 1.70772 A24 1.54747 0.00395 0.00000 0.04783 0.04796 1.59544 A25 1.93821 0.00119 0.00000 0.00249 0.00244 1.94065 A26 1.57005 0.00062 0.00000 0.00879 0.00883 1.57888 A27 1.53157 0.00045 0.00000 0.00859 0.00851 1.54007 A28 1.95120 0.00106 0.00000 -0.00079 -0.00090 1.95030 A29 1.49512 0.00095 0.00000 0.01353 0.01358 1.50870 A30 1.51586 0.00053 0.00000 0.01499 0.01506 1.53092 D1 0.92372 -0.00242 0.00000 -0.05635 -0.05619 0.86753 D2 -2.35971 -0.00344 0.00000 -0.06505 -0.06495 -2.42466 D3 -2.66563 -0.00326 0.00000 -0.05701 -0.05698 -2.72260 D4 0.33413 -0.00428 0.00000 -0.06571 -0.06574 0.26839 D5 -0.00756 0.00004 0.00000 0.00463 0.00460 -0.00297 D6 2.99746 -0.00084 0.00000 -0.00597 -0.00599 2.99147 D7 -3.00828 0.00105 0.00000 0.01319 0.01321 -2.99507 D8 -0.00325 0.00017 0.00000 0.00259 0.00262 -0.00063 D9 -0.95280 0.00327 0.00000 0.05933 0.05915 -0.89365 D10 2.62701 0.00359 0.00000 0.05964 0.05978 2.68680 D11 2.32584 0.00424 0.00000 0.07051 0.07038 2.39622 D12 -0.37753 0.00456 0.00000 0.07083 0.07101 -0.30652 D13 2.80328 -0.00240 0.00000 -0.02949 -0.02938 2.77389 D14 -0.02839 0.00056 0.00000 0.00334 0.00339 -0.02501 D15 0.05789 0.00007 0.00000 -0.00542 -0.00542 0.05247 D16 -2.77378 0.00303 0.00000 0.02741 0.02736 -2.74643 D17 -0.90695 -0.00032 0.00000 -0.01960 -0.01956 -0.92651 D18 2.09280 -0.00135 0.00000 -0.02830 -0.02832 2.06448 D19 0.76273 0.00170 0.00000 0.02477 0.02478 0.78750 D20 2.85309 0.00136 0.00000 0.02681 0.02680 2.87989 D21 -1.38630 0.00107 0.00000 0.01970 0.01973 -1.36657 D22 -1.42903 0.00184 0.00000 0.03691 0.03672 -1.39231 D23 0.66133 0.00151 0.00000 0.03896 0.03874 0.70007 D24 2.70512 0.00122 0.00000 0.03184 0.03168 2.73680 D25 2.84307 0.00160 0.00000 0.03646 0.03656 2.87963 D26 -1.34976 0.00127 0.00000 0.03850 0.03858 -1.31117 D27 0.69404 0.00098 0.00000 0.03139 0.03152 0.72555 D28 0.96947 -0.00003 0.00000 0.00894 0.00886 0.97833 D29 -2.03508 0.00094 0.00000 0.02012 0.02009 -2.01499 D30 -0.82203 -0.00067 0.00000 -0.01065 -0.01069 -0.83272 D31 1.33628 -0.00050 0.00000 -0.00732 -0.00736 1.32892 D32 -2.91320 -0.00049 0.00000 -0.01359 -0.01366 -2.92686 D33 1.39023 -0.00155 0.00000 -0.02846 -0.02812 1.36211 D34 -2.73464 -0.00138 0.00000 -0.02514 -0.02479 -2.75944 D35 -0.70094 -0.00138 0.00000 -0.03141 -0.03109 -0.73203 D36 -2.88132 -0.00160 0.00000 -0.02770 -0.02781 -2.90913 D37 -0.72301 -0.00143 0.00000 -0.02438 -0.02448 -0.74748 D38 1.31069 -0.00143 0.00000 -0.03065 -0.03078 1.27992 D39 0.02622 0.00048 0.00000 -0.00230 -0.00223 0.02399 D40 -1.67510 -0.00096 0.00000 -0.01707 -0.01695 -1.69205 D41 1.77642 0.00199 0.00000 0.01576 0.01582 1.79223 D42 -1.77859 -0.00096 0.00000 -0.01472 -0.01466 -1.79325 D43 1.75921 0.00151 0.00000 0.00935 0.00931 1.76852 Item Value Threshold Converged? Maximum Force 0.010210 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.124699 0.001800 NO RMS Displacement 0.024632 0.001200 NO Predicted change in Energy=-5.308894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479369 2.056293 1.115388 2 6 0 -1.856026 1.950867 1.223463 3 6 0 -2.592798 0.845947 0.812117 4 6 0 -2.032986 -0.296118 0.234144 5 6 0 -0.637637 -0.869278 1.699473 6 6 0 0.121229 0.209035 2.116021 7 1 0 -3.664220 0.821057 1.083610 8 1 0 -2.392649 2.731254 1.794600 9 1 0 1.112434 0.368822 1.667023 10 1 0 -0.070499 0.715227 3.070077 11 1 0 -1.446206 -1.269454 2.325647 12 1 0 -0.202634 -1.565206 0.964465 13 1 0 0.067871 1.844947 0.185027 14 1 0 0.039964 2.744364 1.800931 15 1 0 -1.341988 -0.251158 -0.621968 16 1 0 -2.576101 -1.248269 0.339947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384911 0.000000 3 C 2.454280 1.390283 0.000000 4 C 2.953668 2.461505 1.397052 0.000000 5 C 2.987503 3.108741 2.748100 2.103022 0.000000 6 C 2.185028 2.782117 3.077623 2.904700 1.382804 7 H 3.416152 2.136725 1.105565 2.151882 3.520899 8 H 2.139519 1.105969 2.135349 3.424815 4.006613 9 H 2.384470 3.392840 3.832396 3.519795 2.143990 10 H 2.405503 2.850420 3.387841 3.593980 2.170451 11 H 3.668801 3.428298 2.842599 2.380352 1.098189 12 H 3.635192 3.894041 3.398493 2.343959 1.101717 13 H 1.099869 2.188823 2.910395 3.000028 3.187209 14 H 1.101416 2.134920 3.393107 3.999559 3.678021 15 H 3.014440 2.918692 2.196535 1.101103 2.503452 16 H 3.989703 3.396113 2.146850 1.101254 2.397830 6 7 8 9 10 6 C 0.000000 7 H 3.971155 0.000000 8 H 3.575539 2.402344 0.000000 9 H 1.099827 4.833354 4.228825 0.000000 10 H 1.096910 4.107565 3.329203 1.867588 0.000000 11 H 2.164885 3.291273 4.145291 3.108758 2.526996 12 H 2.139837 4.206070 4.893349 2.442020 3.106676 13 H 2.531362 3.972947 3.070900 2.338027 3.101440 14 H 2.556125 4.234931 2.432656 2.609850 2.395899 15 H 3.138370 3.074313 3.979758 3.412924 4.022659 16 H 3.543129 2.453396 4.241023 4.240449 4.193682 11 12 13 14 15 11 H 0.000000 12 H 1.867286 0.000000 13 H 4.071139 3.508538 0.000000 14 H 4.312165 4.396694 1.849561 0.000000 15 H 3.120292 2.354065 2.651905 4.093090 0.000000 16 H 2.284757 2.474635 4.072170 4.991932 1.855410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.854520 -1.293600 0.456211 2 6 0 -1.441832 -0.260774 -0.255346 3 6 0 -0.987106 1.053032 -0.250353 4 6 0 0.120010 1.494581 0.478401 5 6 0 1.630150 0.215347 -0.232751 6 6 0 1.209946 -1.102065 -0.233461 7 1 0 -1.450300 1.752859 -0.970052 8 1 0 -2.237569 -0.516804 -0.979513 9 1 0 1.480796 -1.748695 0.613964 10 1 0 0.902401 -1.609015 -1.156299 11 1 0 1.691402 0.791631 -1.165577 12 1 0 2.267688 0.563000 0.595781 13 1 0 -0.606688 -1.221293 1.525352 14 1 0 -1.011890 -2.322311 0.095510 15 1 0 0.243886 1.290348 1.553284 16 1 0 0.660384 2.381160 0.111339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2697663 3.7799118 2.3431538 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.7017694155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.085445 Diff= 0.475D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.699736 Diff=-0.539D+01 RMSDP= 0.590D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.336332 Diff=-0.363D+00 RMSDP= 0.251D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.289242 Diff=-0.471D-01 RMSDP= 0.254D-03. It= 5 PL= 0.593D-03 DiagD=F ESCF= 3.301557 Diff= 0.123D-01 RMSDP= 0.119D-03. It= 6 PL= 0.264D-03 DiagD=F ESCF= 3.301462 Diff=-0.945D-04 RMSDP= 0.111D-03. It= 7 PL= 0.546D-04 DiagD=F ESCF= 3.301407 Diff=-0.550D-04 RMSDP= 0.198D-04. It= 8 PL= 0.303D-04 DiagD=F ESCF= 3.301427 Diff= 0.201D-04 RMSDP= 0.146D-04. 3-point extrapolation. It= 9 PL= 0.180D-04 DiagD=F ESCF= 3.301426 Diff=-0.105D-05 RMSDP= 0.258D-04. It= 10 PL= 0.586D-04 DiagD=F ESCF= 3.301425 Diff=-0.129D-05 RMSDP= 0.191D-04. It= 11 PL= 0.233D-04 DiagD=F ESCF= 3.301427 Diff= 0.227D-05 RMSDP= 0.143D-04. It= 12 PL= 0.145D-04 DiagD=F ESCF= 3.301426 Diff=-0.995D-06 RMSDP= 0.277D-04. It= 13 PL= 0.202D-05 DiagD=F ESCF= 3.301424 Diff=-0.245D-05 RMSDP= 0.434D-05. 4-point extrapolation. It= 14 PL= 0.157D-05 DiagD=F ESCF= 3.301425 Diff= 0.120D-05 RMSDP= 0.335D-05. It= 15 PL= 0.393D-05 DiagD=F ESCF= 3.301425 Diff=-0.246D-06 RMSDP= 0.142D-04. It= 16 PL= 0.988D-06 DiagD=F ESCF= 3.301424 Diff=-0.592D-06 RMSDP= 0.233D-05. It= 17 PL= 0.786D-06 DiagD=F ESCF= 3.301425 Diff= 0.741D-06 RMSDP= 0.177D-05. 3-point extrapolation. It= 18 PL= 0.650D-06 DiagD=F ESCF= 3.301425 Diff=-0.154D-07 RMSDP= 0.501D-05. It= 19 PL= 0.280D-05 DiagD=F ESCF= 3.301425 Diff=-0.561D-08 RMSDP= 0.200D-05. It= 20 PL= 0.743D-06 DiagD=F ESCF= 3.301425 Diff= 0.115D-07 RMSDP= 0.153D-05. It= 21 PL= 0.601D-06 DiagD=F ESCF= 3.301425 Diff=-0.115D-07 RMSDP= 0.499D-05. It= 22 PL= 0.211D-06 DiagD=F ESCF= 3.301425 Diff=-0.690D-07 RMSDP= 0.407D-07. Energy= 0.121327507449 NIter= 23. Dipole moment= 0.173904 -0.038544 0.047604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038013 -0.003819991 0.003947832 2 6 -0.001236130 -0.001002907 -0.004577769 3 6 0.004106859 -0.004412034 -0.007988344 4 6 -0.002365445 0.006138430 0.010695681 5 6 -0.000599952 0.006127354 -0.007819916 6 6 -0.003069244 0.008866706 -0.009445257 7 1 0.002102124 -0.001943430 0.003336773 8 1 0.000688411 -0.002689348 0.003230527 9 1 0.001488378 -0.000618979 0.002728122 10 1 0.000087451 -0.001874349 0.001132720 11 1 0.001264705 -0.000295508 0.002150784 12 1 0.000213428 -0.002228153 0.002006561 13 1 -0.001886211 -0.008608147 0.003748963 14 1 0.000376695 0.002952648 -0.003184373 15 1 0.004474738 0.002284285 0.007971284 16 1 -0.005607795 0.001123425 -0.007933590 ------------------------------------------------------------------- Cartesian Forces: Max 0.010695681 RMS 0.004450208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011010270 RMS 0.001955840 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.04306 -0.00299 0.01245 0.01431 0.01478 Eigenvalues --- 0.01654 0.02485 0.03286 0.03558 0.03705 Eigenvalues --- 0.04196 0.04519 0.04855 0.05113 0.06043 Eigenvalues --- 0.06324 0.06876 0.07758 0.07886 0.07979 Eigenvalues --- 0.08092 0.08621 0.08719 0.09313 0.13831 Eigenvalues --- 0.15793 0.16113 0.18666 0.24990 0.31024 Eigenvalues --- 0.33569 0.34391 0.34700 0.35169 0.35332 Eigenvalues --- 0.35870 0.36108 0.37221 0.37257 0.37912 Eigenvalues --- 0.42096 0.504761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05019 0.35944 0.12311 0.10323 -0.03885 R6 R7 R8 R9 R10 1 -0.04565 0.03897 -0.01030 -0.00855 -0.03631 R11 R12 R13 R14 R15 1 -0.01157 -0.13753 0.30615 0.05276 0.08255 R16 R17 R18 R19 R20 1 -0.01952 -0.01251 -0.07410 -0.00739 -0.00204 R21 R22 R23 R24 R25 1 0.09825 0.17516 0.05204 0.00247 0.00169 R26 R27 A1 A2 A3 1 0.16809 -0.01180 0.07008 0.03154 0.00148 A4 A5 A6 A7 A8 1 -0.01107 0.01367 -0.00665 -0.01812 -0.00404 A9 A10 A11 A12 A13 1 0.01889 0.06780 0.00650 0.01065 0.08125 A14 A15 A16 A17 A18 1 0.03526 -0.01463 0.02695 0.05763 -0.00583 A19 A20 A21 A22 A23 1 -0.03429 -0.07616 -0.13719 -0.04092 -0.05173 A24 A25 A26 A27 A28 1 -0.11724 -0.04209 -0.11748 -0.10005 -0.02365 A29 A30 D1 D2 D3 1 -0.10362 -0.11558 -0.15696 -0.18997 0.10972 D4 D5 D6 D7 D8 1 0.07671 -0.01887 -0.04365 0.01228 -0.01249 D9 D10 D11 D12 D13 1 0.18992 -0.03527 0.21671 -0.00849 0.31908 D14 D15 D16 D17 D18 1 0.05350 0.04917 -0.21640 -0.06140 -0.09441 D19 D20 D21 D22 D23 1 0.01822 -0.00016 0.01222 -0.02582 -0.04419 D24 D25 D26 D27 D28 1 -0.03182 0.00628 -0.01209 0.00028 0.12281 D29 D30 D31 D32 D33 1 0.14960 -0.11358 -0.09057 -0.10105 -0.07227 D34 D35 D36 D37 D38 1 -0.04925 -0.05973 -0.08548 -0.06247 -0.07294 D39 D40 D41 D42 D43 1 0.05162 0.18188 -0.08370 0.18882 -0.08109 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 -0.05019 -0.00371 -0.04306 2 R2 -0.31023 0.35944 -0.01408 -0.00299 3 R3 -0.20039 0.12311 -0.00254 0.01245 4 R4 -0.20529 0.10323 -0.00061 0.01431 5 R5 0.01055 -0.03885 0.00325 0.01478 6 R6 0.00809 -0.04565 -0.00164 0.01654 7 R7 -0.06257 0.03897 -0.00004 0.02485 8 R8 0.00926 -0.01030 -0.00053 0.03286 9 R9 -0.08582 -0.00855 0.00117 0.03558 10 R10 0.01126 -0.03631 0.00166 0.03705 11 R11 0.00916 -0.01157 0.00075 0.04196 12 R12 -0.01973 -0.13753 -0.00012 0.04519 13 R13 -0.30077 0.30615 0.00078 0.04855 14 R14 -0.21526 0.05276 0.00142 0.05113 15 R15 -0.22712 0.08255 0.00023 0.06043 16 R16 0.00821 -0.01952 0.00025 0.06324 17 R17 0.00906 -0.01251 0.00019 0.06876 18 R18 0.00670 -0.07410 0.00042 0.07758 19 R19 0.00531 -0.00739 0.00003 0.07886 20 R20 0.01020 -0.00204 -0.00055 0.07979 21 R21 -0.03162 0.09825 0.00011 0.08092 22 R22 -0.10807 0.17516 0.00016 0.08621 23 R23 -0.31801 0.05204 -0.00007 0.08719 24 R24 0.00581 0.00247 -0.00003 0.09313 25 R25 0.01057 0.00169 -0.00130 0.13831 26 R26 -0.10228 0.16809 0.00047 0.15793 27 R27 0.09768 -0.01180 0.00039 0.16113 28 A1 -0.01305 0.07008 -0.00105 0.18666 29 A2 -0.01497 0.03154 0.00278 0.24990 30 A3 -0.01503 0.00148 -0.00840 0.31024 31 A4 0.01309 -0.01107 0.00118 0.33569 32 A5 -0.00649 0.01367 0.00241 0.34391 33 A6 -0.00890 -0.00665 -0.00128 0.34700 34 A7 0.01764 -0.01812 0.00059 0.35169 35 A8 -0.00977 -0.00404 0.00138 0.35332 36 A9 -0.00947 0.01889 -0.00123 0.35870 37 A10 -0.01537 0.06780 0.00068 0.36108 38 A11 -0.01618 0.00650 -0.00060 0.37221 39 A12 -0.01049 0.01065 -0.00154 0.37257 40 A13 -0.00985 0.08125 -0.00115 0.37912 41 A14 -0.01923 0.03526 0.00450 0.42096 42 A15 -0.01069 -0.01463 -0.00484 0.50476 43 A16 -0.01466 0.02695 0.000001000.00000 44 A17 -0.00162 0.05763 0.000001000.00000 45 A18 -0.01386 -0.00583 0.000001000.00000 46 A19 0.02789 -0.03429 0.000001000.00000 47 A20 0.09625 -0.07616 0.000001000.00000 48 A21 -0.02663 -0.13719 0.000001000.00000 49 A22 0.03421 -0.04092 0.000001000.00000 50 A23 0.09130 -0.05173 0.000001000.00000 51 A24 -0.03024 -0.11724 0.000001000.00000 52 A25 0.05023 -0.04209 0.000001000.00000 53 A26 0.02678 -0.11748 0.000001000.00000 54 A27 0.01815 -0.10005 0.000001000.00000 55 A28 0.01492 -0.02365 0.000001000.00000 56 A29 0.03823 -0.10362 0.000001000.00000 57 A30 0.03531 -0.11558 0.000001000.00000 58 D1 0.19978 -0.15696 0.000001000.00000 59 D2 0.18039 -0.18997 0.000001000.00000 60 D3 0.08459 0.10972 0.000001000.00000 61 D4 0.06520 0.07671 0.000001000.00000 62 D5 0.00975 -0.01887 0.000001000.00000 63 D6 -0.00416 -0.04365 0.000001000.00000 64 D7 0.02883 0.01228 0.000001000.00000 65 D8 0.01492 -0.01249 0.000001000.00000 66 D9 -0.24062 0.18992 0.000001000.00000 67 D10 -0.12749 -0.03527 0.000001000.00000 68 D11 -0.22661 0.21671 0.000001000.00000 69 D12 -0.11347 -0.00849 0.000001000.00000 70 D13 -0.15727 0.31908 0.000001000.00000 71 D14 -0.05239 0.05350 0.000001000.00000 72 D15 -0.04782 0.04917 0.000001000.00000 73 D16 0.05706 -0.21640 0.000001000.00000 74 D17 0.06516 -0.06140 0.000001000.00000 75 D18 0.04577 -0.09441 0.000001000.00000 76 D19 -0.02404 0.01822 0.000001000.00000 77 D20 -0.02143 -0.00016 0.000001000.00000 78 D21 -0.04142 0.01222 0.000001000.00000 79 D22 -0.04346 -0.02582 0.000001000.00000 80 D23 -0.04084 -0.04419 0.000001000.00000 81 D24 -0.06083 -0.03182 0.000001000.00000 82 D25 -0.04029 0.00628 0.000001000.00000 83 D26 -0.03768 -0.01209 0.000001000.00000 84 D27 -0.05767 0.00028 0.000001000.00000 85 D28 -0.10700 0.12281 0.000001000.00000 86 D29 -0.09299 0.14960 0.000001000.00000 87 D30 0.09977 -0.11358 0.000001000.00000 88 D31 0.11507 -0.09057 0.000001000.00000 89 D32 0.10346 -0.10105 0.000001000.00000 90 D33 0.12625 -0.07227 0.000001000.00000 91 D34 0.14156 -0.04925 0.000001000.00000 92 D35 0.12994 -0.05973 0.000001000.00000 93 D36 0.11909 -0.08548 0.000001000.00000 94 D37 0.13439 -0.06247 0.000001000.00000 95 D38 0.12278 -0.07294 0.000001000.00000 96 D39 -0.04238 0.05162 0.000001000.00000 97 D40 -0.09198 0.18188 0.000001000.00000 98 D41 0.01290 -0.08370 0.000001000.00000 99 D42 -0.10767 0.18882 0.000001000.00000 100 D43 0.00177 -0.08109 0.000001000.00000 RFO step: Lambda0=3.168671361D-04 Lambda=-1.62044728D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02827207 RMS(Int)= 0.00061598 Iteration 2 RMS(Cart)= 0.00053478 RMS(Int)= 0.00010882 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00010882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61710 -0.00175 0.00000 -0.00705 -0.00703 2.61007 R2 4.12911 -0.00339 0.00000 -0.01958 -0.01949 4.10961 R3 4.50600 -0.00047 0.00000 0.00386 0.00387 4.50987 R4 4.54574 0.00059 0.00000 0.00969 0.00986 4.55560 R5 2.07845 0.00056 0.00000 -0.00181 -0.00179 2.07666 R6 2.08137 0.00004 0.00000 -0.00319 -0.00319 2.07819 R7 2.62725 -0.00445 0.00000 -0.00495 -0.00492 2.62233 R8 2.08998 -0.00056 0.00000 -0.00275 -0.00275 2.08723 R9 5.38651 -0.00002 0.00000 -0.02283 -0.02302 5.36350 R10 2.64005 -0.01101 0.00000 -0.04130 -0.04118 2.59886 R11 2.08921 -0.00117 0.00000 -0.00429 -0.00429 2.08493 R12 5.37173 -0.00203 0.00000 -0.03730 -0.03732 5.33441 R13 3.97414 -0.00140 0.00000 -0.00519 -0.00504 3.96910 R14 4.49821 0.00147 0.00000 0.00773 0.00780 4.50601 R15 4.42944 0.00117 0.00000 0.00864 0.00875 4.43819 R16 2.08078 -0.00009 0.00000 -0.00284 -0.00276 2.07802 R17 2.08107 -0.00064 0.00000 -0.00250 -0.00242 2.07865 R18 2.61312 0.00234 0.00000 0.00097 0.00117 2.61430 R19 2.07528 0.00028 0.00000 0.00087 0.00085 2.07613 R20 2.08194 -0.00036 0.00000 0.00056 0.00051 2.08246 R21 6.02295 -0.00467 0.00000 -0.10378 -0.10396 5.91899 R22 4.73084 -0.00264 0.00000 -0.05088 -0.05091 4.67993 R23 4.53124 0.00348 0.00000 0.06909 0.06894 4.60018 R24 2.07837 0.00033 0.00000 0.00129 0.00129 2.07966 R25 2.07286 -0.00014 0.00000 0.00089 0.00086 2.07372 R26 4.78358 -0.00272 0.00000 -0.05804 -0.05796 4.72562 R27 5.93066 -0.00457 0.00000 -0.09445 -0.09462 5.83604 A1 2.14834 -0.00092 0.00000 -0.00298 -0.00322 2.14512 A2 2.05747 0.00038 0.00000 0.00720 0.00727 2.06474 A3 1.99537 0.00003 0.00000 0.00121 0.00127 1.99664 A4 2.17026 0.00005 0.00000 -0.01065 -0.01086 2.15939 A5 2.05884 0.00007 0.00000 0.00653 0.00661 2.06545 A6 2.04479 -0.00013 0.00000 0.00344 0.00354 2.04833 A7 2.16487 0.00039 0.00000 -0.01189 -0.01191 2.15296 A8 2.04746 0.00036 0.00000 0.00744 0.00742 2.05487 A9 2.06181 -0.00082 0.00000 0.00337 0.00338 2.06519 A10 2.14093 -0.00087 0.00000 -0.00441 -0.00456 2.13637 A11 2.05944 -0.00069 0.00000 -0.00102 -0.00128 2.05816 A12 2.00369 0.00016 0.00000 0.00102 0.00128 2.00496 A13 2.11350 -0.00005 0.00000 0.00307 0.00311 2.11661 A14 2.06788 -0.00002 0.00000 0.00090 0.00093 2.06881 A15 2.02743 -0.00051 0.00000 -0.00686 -0.00691 2.02052 A16 2.07705 0.00029 0.00000 0.00090 0.00099 2.07804 A17 2.12461 -0.00062 0.00000 -0.00075 -0.00076 2.12386 A18 2.03259 -0.00017 0.00000 -0.00462 -0.00479 2.02780 A19 1.74481 0.00010 0.00000 -0.00500 -0.00520 1.73961 A20 1.65907 0.00003 0.00000 -0.02208 -0.02202 1.63705 A21 1.68454 0.00113 0.00000 0.01546 0.01549 1.70003 A22 1.77257 0.00150 0.00000 -0.00159 -0.00186 1.77071 A23 1.70772 -0.00077 0.00000 -0.02578 -0.02577 1.68195 A24 1.59544 0.00276 0.00000 0.04105 0.04129 1.63673 A25 1.94065 -0.00133 0.00000 -0.00729 -0.00732 1.93333 A26 1.57888 0.00141 0.00000 0.00651 0.00648 1.58537 A27 1.54007 0.00137 0.00000 0.00695 0.00696 1.54703 A28 1.95030 -0.00164 0.00000 -0.01193 -0.01202 1.93829 A29 1.50870 0.00127 0.00000 0.01090 0.01089 1.51958 A30 1.53092 0.00195 0.00000 0.01421 0.01431 1.54523 D1 0.86753 -0.00184 0.00000 -0.06128 -0.06120 0.80633 D2 -2.42466 -0.00198 0.00000 -0.06643 -0.06643 -2.49109 D3 -2.72260 -0.00314 0.00000 -0.04677 -0.04673 -2.76934 D4 0.26839 -0.00329 0.00000 -0.05192 -0.05196 0.21643 D5 -0.00297 0.00055 0.00000 0.00513 0.00504 0.00207 D6 2.99147 -0.00007 0.00000 -0.00318 -0.00333 2.98815 D7 -2.99507 0.00068 0.00000 0.00998 0.00996 -2.98511 D8 -0.00063 0.00005 0.00000 0.00167 0.00160 0.00097 D9 -0.89365 0.00091 0.00000 0.05562 0.05546 -0.83819 D10 2.68680 0.00455 0.00000 0.06692 0.06691 2.75371 D11 2.39622 0.00145 0.00000 0.06369 0.06357 2.45979 D12 -0.30652 0.00509 0.00000 0.07499 0.07501 -0.23151 D13 2.77389 -0.00221 0.00000 -0.01434 -0.01430 2.75959 D14 -0.02501 -0.00048 0.00000 0.00170 0.00172 -0.02328 D15 0.05247 -0.00051 0.00000 -0.00494 -0.00498 0.04749 D16 -2.74643 0.00121 0.00000 0.01109 0.01104 -2.73539 D17 -0.92651 -0.00164 0.00000 -0.02942 -0.02940 -0.95591 D18 2.06448 -0.00179 0.00000 -0.03457 -0.03463 2.02985 D19 0.78750 -0.00032 0.00000 0.02154 0.02146 0.80897 D20 2.87989 0.00027 0.00000 0.02526 0.02518 2.90507 D21 -1.36657 -0.00017 0.00000 0.01852 0.01852 -1.34805 D22 -1.39231 0.00061 0.00000 0.03189 0.03172 -1.36059 D23 0.70007 0.00120 0.00000 0.03561 0.03544 0.73551 D24 2.73680 0.00076 0.00000 0.02887 0.02878 2.76558 D25 2.87963 0.00040 0.00000 0.03202 0.03199 2.91162 D26 -1.31117 0.00099 0.00000 0.03574 0.03571 -1.27546 D27 0.72555 0.00055 0.00000 0.02900 0.02905 0.75460 D28 0.97833 0.00068 0.00000 0.02021 0.02006 0.99839 D29 -2.01499 0.00122 0.00000 0.02828 0.02817 -1.98682 D30 -0.83272 -0.00053 0.00000 -0.02375 -0.02376 -0.85648 D31 1.32892 -0.00028 0.00000 -0.01925 -0.01927 1.30966 D32 -2.92686 -0.00085 0.00000 -0.02635 -0.02635 -2.95321 D33 1.36211 -0.00126 0.00000 -0.03802 -0.03787 1.32424 D34 -2.75944 -0.00101 0.00000 -0.03352 -0.03338 -2.79281 D35 -0.73203 -0.00158 0.00000 -0.04062 -0.04046 -0.77249 D36 -2.90913 -0.00071 0.00000 -0.03263 -0.03280 -2.94193 D37 -0.74748 -0.00047 0.00000 -0.02813 -0.02831 -0.77580 D38 1.27992 -0.00103 0.00000 -0.03523 -0.03539 1.24452 D39 0.02399 -0.00068 0.00000 -0.00290 -0.00298 0.02102 D40 -1.69205 -0.00138 0.00000 -0.00948 -0.00951 -1.70156 D41 1.79223 0.00035 0.00000 0.00656 0.00652 1.79875 D42 -1.79325 -0.00151 0.00000 -0.00775 -0.00777 -1.80102 D43 1.76852 0.00018 0.00000 0.00164 0.00154 1.77006 Item Value Threshold Converged? Maximum Force 0.011010 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.115345 0.001800 NO RMS Displacement 0.028322 0.001200 NO Predicted change in Energy=-4.523882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486801 2.041250 1.098974 2 6 0 -1.857762 1.939041 1.232021 3 6 0 -2.591774 0.836098 0.819239 4 6 0 -2.026154 -0.273157 0.235319 5 6 0 -0.644576 -0.859301 1.704733 6 6 0 0.116323 0.218641 2.120595 7 1 0 -3.656656 0.792019 1.104453 8 1 0 -2.385900 2.707727 1.823752 9 1 0 1.114034 0.369879 1.681484 10 1 0 -0.074126 0.724424 3.075649 11 1 0 -1.454602 -1.260390 2.329226 12 1 0 -0.208177 -1.562048 0.976665 13 1 0 0.043857 1.783909 0.171715 14 1 0 0.048461 2.750614 1.746818 15 1 0 -1.303068 -0.200626 -0.589966 16 1 0 -2.584692 -1.219751 0.279288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381189 0.000000 3 C 2.441629 1.387676 0.000000 4 C 2.910668 2.432199 1.375258 0.000000 5 C 2.967327 3.086421 2.729479 2.100357 0.000000 6 C 2.174712 2.765204 3.067340 2.895918 1.383426 7 H 3.407138 2.137277 1.103297 2.132728 3.487093 8 H 2.139176 1.104515 2.134110 3.396794 3.971154 9 H 2.386518 3.390554 3.833254 3.516485 2.145724 10 H 2.410721 2.838241 3.382663 3.587904 2.170946 11 H 3.653900 3.406281 2.822850 2.384480 1.098638 12 H 3.616123 3.878655 3.384881 2.348590 1.101989 13 H 1.098923 2.182767 2.874749 2.918992 3.132194 14 H 1.099729 2.134796 3.390666 3.966339 3.676078 15 H 2.923153 2.864525 2.172883 1.099641 2.476511 16 H 3.963226 3.378475 2.125585 1.099972 2.434310 6 7 8 9 10 6 C 0.000000 7 H 3.949264 0.000000 8 H 3.541863 2.408765 0.000000 9 H 1.100508 4.823966 4.211332 0.000000 10 H 1.097367 4.089585 3.293180 1.865776 0.000000 11 H 2.167686 3.249845 4.107161 3.110504 2.530286 12 H 2.141198 4.177316 4.867342 2.444863 3.106712 13 H 2.500690 3.943050 3.079998 2.328983 3.093422 14 H 2.560313 4.239884 2.435955 2.609140 2.426162 15 H 3.088301 3.065253 3.931550 3.365612 3.975268 16 H 3.571395 2.424299 4.224923 4.263056 4.231122 11 12 13 14 15 11 H 0.000000 12 H 1.863865 0.000000 13 H 4.020944 3.450637 0.000000 14 H 4.322794 4.388399 1.848104 0.000000 15 H 3.109299 2.346613 2.516495 3.999626 0.000000 16 H 2.341153 2.500265 3.992845 4.985071 1.853855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.732916 -1.344909 0.464675 2 6 0 -1.400981 -0.382010 -0.266215 3 6 0 -1.065071 0.964353 -0.255421 4 6 0 -0.026890 1.478756 0.485460 5 6 0 1.595702 0.356152 -0.234580 6 6 0 1.295427 -0.994290 -0.236942 7 1 0 -1.564843 1.624111 -0.984949 8 1 0 -2.150056 -0.712374 -1.007632 9 1 0 1.633766 -1.618644 0.603788 10 1 0 1.037361 -1.525811 -1.161660 11 1 0 1.606947 0.939530 -1.165467 12 1 0 2.206003 0.758268 0.590172 13 1 0 -0.467510 -1.213811 1.522978 14 1 0 -0.814759 -2.393463 0.143366 15 1 0 0.117078 1.233716 1.547739 16 1 0 0.404381 2.440162 0.169799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3167679 3.8131236 2.3786961 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.2587519189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.134393 Diff= 0.480D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.641785 Diff=-0.549D+01 RMSDP= 0.622D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.252243 Diff=-0.390D+00 RMSDP= 0.289D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.194383 Diff=-0.579D-01 RMSDP= 0.469D-03. It= 5 PL= 0.607D-03 DiagD=F ESCF= 3.208137 Diff= 0.138D-01 RMSDP= 0.275D-03. It= 6 PL= 0.271D-03 DiagD=F ESCF= 3.207705 Diff=-0.432D-03 RMSDP= 0.330D-03. It= 7 PL= 0.966D-04 DiagD=F ESCF= 3.207283 Diff=-0.421D-03 RMSDP= 0.872D-04. It= 8 PL= 0.587D-04 DiagD=F ESCF= 3.207404 Diff= 0.121D-03 RMSDP= 0.664D-04. 3-point extrapolation. It= 9 PL= 0.387D-04 DiagD=F ESCF= 3.207382 Diff=-0.217D-04 RMSDP= 0.153D-03. It= 10 PL= 0.140D-03 DiagD=F ESCF= 3.207370 Diff=-0.126D-04 RMSDP= 0.786D-04. It= 11 PL= 0.453D-04 DiagD=F ESCF= 3.207394 Diff= 0.245D-04 RMSDP= 0.598D-04. It= 12 PL= 0.309D-04 DiagD=F ESCF= 3.207377 Diff=-0.175D-04 RMSDP= 0.154D-03. It= 13 PL= 0.495D-05 DiagD=F ESCF= 3.207307 Diff=-0.695D-04 RMSDP= 0.924D-05. 4-point extrapolation. It= 14 PL= 0.393D-05 DiagD=F ESCF= 3.207353 Diff= 0.457D-04 RMSDP= 0.705D-05. It= 15 PL= 0.394D-05 DiagD=F ESCF= 3.207354 Diff= 0.158D-05 RMSDP= 0.344D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.207349 Diff=-0.513D-05 RMSDP= 0.355D-05. It= 17 PL= 0.140D-05 DiagD=F ESCF= 3.207352 Diff= 0.304D-05 RMSDP= 0.268D-05. 3-point extrapolation. It= 18 PL= 0.109D-05 DiagD=F ESCF= 3.207352 Diff=-0.355D-07 RMSDP= 0.578D-05. It= 19 PL= 0.401D-05 DiagD=F ESCF= 3.207352 Diff=-0.245D-07 RMSDP= 0.323D-05. It= 20 PL= 0.130D-05 DiagD=F ESCF= 3.207352 Diff= 0.466D-07 RMSDP= 0.246D-05. It= 21 PL= 0.988D-06 DiagD=F ESCF= 3.207352 Diff=-0.297D-07 RMSDP= 0.652D-05. It= 22 PL= 0.444D-06 DiagD=F ESCF= 3.207352 Diff=-0.124D-06 RMSDP= 0.334D-06. It= 23 PL= 0.251D-06 DiagD=F ESCF= 3.207352 Diff= 0.839D-07 RMSDP= 0.253D-06. 3-point extrapolation. It= 24 PL= 0.179D-06 DiagD=F ESCF= 3.207352 Diff=-0.310D-09 RMSDP= 0.532D-06. It= 25 PL= 0.614D-06 DiagD=F ESCF= 3.207352 Diff=-0.240D-09 RMSDP= 0.308D-06. It= 26 PL= 0.215D-06 DiagD=F ESCF= 3.207352 Diff= 0.447D-09 RMSDP= 0.233D-06. It= 27 PL= 0.125D-06 DiagD=F ESCF= 3.207352 Diff=-0.261D-09 RMSDP= 0.487D-06. It= 28 PL= 0.449D-07 DiagD=F ESCF= 3.207352 Diff=-0.760D-09 RMSDP= 0.627D-07. Energy= 0.117870329609 NIter= 29. Dipole moment= 0.182318 -0.030313 0.051213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001381411 -0.001703282 0.002945309 2 6 0.000355928 0.006090550 -0.000976316 3 6 -0.006860322 0.007386412 0.000026466 4 6 0.002848342 -0.011337488 -0.002084197 5 6 0.002198267 0.005218271 -0.004730610 6 6 -0.002961977 0.004522755 -0.007974051 7 1 -0.000110662 -0.000763379 0.003712976 8 1 0.000444141 -0.001598195 0.003041479 9 1 0.000816085 -0.000445247 0.002384271 10 1 -0.000283243 -0.001535419 0.000594534 11 1 0.001050185 0.000430918 0.001689359 12 1 -0.000054095 -0.001662901 0.001583253 13 1 -0.001298733 -0.007483327 0.002765322 14 1 0.000823485 0.002953554 -0.002232942 15 1 0.005240558 0.000980444 0.005922725 16 1 -0.003589372 -0.001053665 -0.006667578 ------------------------------------------------------------------- Cartesian Forces: Max 0.011337488 RMS 0.003786902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010976068 RMS 0.001697421 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.04341 -0.00170 0.01268 0.01436 0.01511 Eigenvalues --- 0.01661 0.02487 0.03295 0.03562 0.03708 Eigenvalues --- 0.04193 0.04529 0.04876 0.05117 0.06073 Eigenvalues --- 0.06279 0.06837 0.07758 0.07863 0.07998 Eigenvalues --- 0.08127 0.08610 0.08684 0.09383 0.13924 Eigenvalues --- 0.15772 0.16108 0.18581 0.25184 0.32159 Eigenvalues --- 0.33704 0.34397 0.34687 0.35090 0.35339 Eigenvalues --- 0.35880 0.36071 0.37223 0.37298 0.38003 Eigenvalues --- 0.42579 0.506631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04977 0.35517 0.12541 0.10567 -0.03868 R6 R7 R8 R9 R10 1 -0.04539 0.04167 -0.01026 -0.01328 -0.02453 R11 R12 R13 R14 R15 1 -0.01088 -0.14084 0.30228 0.05352 0.08333 R16 R17 R18 R19 R20 1 -0.01889 -0.01231 -0.07416 -0.00735 -0.00189 R21 R22 R23 R24 R25 1 0.07758 0.16038 0.06820 0.00241 0.00183 R26 R27 A1 A2 A3 1 0.15252 -0.03043 0.06707 0.03247 0.00064 A4 A5 A6 A7 A8 1 -0.01583 0.01560 -0.00424 -0.02261 -0.00296 A9 A10 A11 A12 A13 1 0.02181 0.06717 0.01102 0.01110 0.08040 A14 A15 A16 A17 A18 1 0.03630 -0.01460 0.02775 0.05755 -0.00496 A19 A20 A21 A22 A23 1 -0.03554 -0.08184 -0.12984 -0.04551 -0.05750 A24 A25 A26 A27 A28 1 -0.10915 -0.04199 -0.11555 -0.09817 -0.02379 A29 A30 D1 D2 D3 1 -0.10084 -0.11304 -0.16964 -0.20437 0.09942 D4 D5 D6 D7 D8 1 0.06469 -0.01834 -0.04488 0.01442 -0.01212 D9 D10 D11 D12 D13 1 0.20325 -0.02591 0.23204 0.00288 0.31345 D14 D15 D16 D17 D18 1 0.05471 0.04786 -0.21087 -0.06459 -0.09932 D19 D20 D21 D22 D23 1 0.02436 0.00867 0.01701 -0.01737 -0.03306 D24 D25 D26 D27 D28 1 -0.02471 0.01377 -0.00193 0.00642 0.12494 D29 D30 D31 D32 D33 1 0.15373 -0.11724 -0.09407 -0.10690 -0.07755 D34 D35 D36 D37 D38 1 -0.05438 -0.06721 -0.09053 -0.06735 -0.08018 D39 D40 D41 D42 D43 1 0.05128 0.17779 -0.08095 0.18694 -0.07864 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02394 -0.04977 -0.00126 -0.04341 2 R2 -0.32246 0.35517 -0.01132 -0.00170 3 R3 -0.20726 0.12541 -0.00190 0.01268 4 R4 -0.21170 0.10567 -0.00010 0.01436 5 R5 0.01056 -0.03868 0.00299 0.01511 6 R6 0.00824 -0.04539 -0.00172 0.01661 7 R7 -0.06539 0.04167 -0.00016 0.02487 8 R8 0.00957 -0.01026 -0.00050 0.03295 9 R9 -0.09155 -0.01328 0.00099 0.03562 10 R10 0.00586 -0.02453 0.00111 0.03708 11 R11 0.00923 -0.01088 0.00053 0.04193 12 R12 -0.03313 -0.14084 0.00012 0.04529 13 R13 -0.31126 0.30228 0.00049 0.04876 14 R14 -0.22114 0.05352 0.00098 0.05117 15 R15 -0.23443 0.08333 0.00015 0.06073 16 R16 0.00854 -0.01889 0.00024 0.06279 17 R17 0.00956 -0.01231 0.00030 0.06837 18 R18 0.00694 -0.07416 0.00028 0.07758 19 R19 0.00619 -0.00735 -0.00032 0.07863 20 R20 0.01092 -0.00189 0.00035 0.07998 21 R21 -0.04458 0.07758 -0.00007 0.08127 22 R22 -0.11543 0.16038 -0.00006 0.08610 23 R23 -0.32038 0.06820 0.00012 0.08684 24 R24 0.00662 0.00241 0.00034 0.09383 25 R25 0.01133 0.00183 0.00094 0.13924 26 R26 -0.11111 0.15252 -0.00045 0.15772 27 R27 0.08426 -0.03043 -0.00037 0.16108 28 A1 -0.01140 0.06707 0.00118 0.18581 29 A2 -0.01422 0.03247 -0.00261 0.25184 30 A3 -0.01584 0.00064 0.00784 0.32159 31 A4 0.01307 -0.01583 -0.00049 0.33704 32 A5 -0.00638 0.01560 -0.00167 0.34397 33 A6 -0.00935 -0.00424 0.00213 0.34687 34 A7 0.01655 -0.02261 -0.00066 0.35090 35 A8 -0.00916 -0.00296 -0.00276 0.35339 36 A9 -0.00942 0.02181 0.00261 0.35880 37 A10 -0.01440 0.06717 -0.00046 0.36071 38 A11 -0.01739 0.01102 0.00017 0.37223 39 A12 -0.01287 0.01110 0.00175 0.37298 40 A13 -0.00914 0.08040 0.00315 0.38003 41 A14 -0.01947 0.03630 -0.00343 0.42579 42 A15 -0.01301 -0.01460 0.00448 0.50663 43 A16 -0.01483 0.02775 0.000001000.00000 44 A17 -0.00140 0.05755 0.000001000.00000 45 A18 -0.01627 -0.00496 0.000001000.00000 46 A19 0.02857 -0.03554 0.000001000.00000 47 A20 0.09625 -0.08184 0.000001000.00000 48 A21 -0.02713 -0.12984 0.000001000.00000 49 A22 0.03530 -0.04551 0.000001000.00000 50 A23 0.09094 -0.05750 0.000001000.00000 51 A24 -0.02650 -0.10915 0.000001000.00000 52 A25 0.04977 -0.04199 0.000001000.00000 53 A26 0.02854 -0.11555 0.000001000.00000 54 A27 0.01911 -0.09817 0.000001000.00000 55 A28 0.01340 -0.02379 0.000001000.00000 56 A29 0.04027 -0.10084 0.000001000.00000 57 A30 0.03772 -0.11304 0.000001000.00000 58 D1 0.19598 -0.16964 0.000001000.00000 59 D2 0.17452 -0.20437 0.000001000.00000 60 D3 0.08068 0.09942 0.000001000.00000 61 D4 0.05921 0.06469 0.000001000.00000 62 D5 0.01000 -0.01834 0.000001000.00000 63 D6 -0.00645 -0.04488 0.000001000.00000 64 D7 0.03105 0.01442 0.000001000.00000 65 D8 0.01460 -0.01212 0.000001000.00000 66 D9 -0.23600 0.20325 0.000001000.00000 67 D10 -0.11914 -0.02591 0.000001000.00000 68 D11 -0.21949 0.23204 0.000001000.00000 69 D12 -0.10262 0.00288 0.000001000.00000 70 D13 -0.15874 0.31345 0.000001000.00000 71 D14 -0.05026 0.05471 0.000001000.00000 72 D15 -0.04571 0.04786 0.000001000.00000 73 D16 0.06278 -0.21087 0.000001000.00000 74 D17 0.06141 -0.06459 0.000001000.00000 75 D18 0.03994 -0.09932 0.000001000.00000 76 D19 -0.02329 0.02436 0.000001000.00000 77 D20 -0.02044 0.00867 0.000001000.00000 78 D21 -0.04157 0.01701 0.000001000.00000 79 D22 -0.04135 -0.01737 0.000001000.00000 80 D23 -0.03851 -0.03306 0.000001000.00000 81 D24 -0.05963 -0.02471 0.000001000.00000 82 D25 -0.03842 0.01377 0.000001000.00000 83 D26 -0.03557 -0.00193 0.000001000.00000 84 D27 -0.05670 0.00642 0.000001000.00000 85 D28 -0.10314 0.12494 0.000001000.00000 86 D29 -0.08663 0.15373 0.000001000.00000 87 D30 0.09407 -0.11724 0.000001000.00000 88 D31 0.11100 -0.09407 0.000001000.00000 89 D32 0.09753 -0.10690 0.000001000.00000 90 D33 0.11822 -0.07755 0.000001000.00000 91 D34 0.13515 -0.05438 0.000001000.00000 92 D35 0.12167 -0.06721 0.000001000.00000 93 D36 0.11256 -0.09053 0.000001000.00000 94 D37 0.12949 -0.06735 0.000001000.00000 95 D38 0.11601 -0.08018 0.000001000.00000 96 D39 -0.03966 0.05128 0.000001000.00000 97 D40 -0.09082 0.17779 0.000001000.00000 98 D41 0.01766 -0.08095 0.000001000.00000 99 D42 -0.10758 0.18694 0.000001000.00000 100 D43 0.00546 -0.07864 0.000001000.00000 RFO step: Lambda0=3.670654498D-05 Lambda=-1.26897621D-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)= 0.02534419 RMS(Int)= 0.00057864 Iteration 2 RMS(Cart)= 0.00051494 RMS(Int)= 0.00014739 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61007 0.00128 0.00000 0.00006 0.00025 2.61032 R2 4.10961 -0.00103 0.00000 -0.02329 -0.02318 4.08644 R3 4.50987 0.00034 0.00000 0.00494 0.00504 4.51491 R4 4.55560 -0.00050 0.00000 0.00609 0.00623 4.56183 R5 2.07666 0.00097 0.00000 0.00096 0.00102 2.07768 R6 2.07819 0.00099 0.00000 0.00065 0.00065 2.07883 R7 2.62233 0.00354 0.00000 0.00886 0.00892 2.63125 R8 2.08723 0.00030 0.00000 -0.00046 -0.00046 2.08677 R9 5.36350 -0.00064 0.00000 -0.02505 -0.02528 5.33822 R10 2.59886 0.01098 0.00000 0.03618 0.03631 2.63517 R11 2.08493 0.00110 0.00000 0.00158 0.00158 2.08651 R12 5.33441 0.00161 0.00000 -0.01277 -0.01302 5.32139 R13 3.96910 -0.00102 0.00000 -0.00999 -0.00968 3.95942 R14 4.50601 -0.00038 0.00000 0.00462 0.00496 4.51098 R15 4.43819 -0.00054 0.00000 0.00637 0.00645 4.44465 R16 2.07802 0.00102 0.00000 0.00210 0.00225 2.08027 R17 2.07865 0.00058 0.00000 0.00186 0.00195 2.08060 R18 2.61430 -0.00032 0.00000 0.00045 0.00067 2.61497 R19 2.07613 -0.00024 0.00000 0.00009 -0.00001 2.07612 R20 2.08246 0.00023 0.00000 0.00028 0.00025 2.08270 R21 5.91899 -0.00264 0.00000 -0.10401 -0.10428 5.81471 R22 4.67993 -0.00243 0.00000 -0.06217 -0.06235 4.61758 R23 4.60018 0.00370 0.00000 0.06303 0.06286 4.66304 R24 2.07966 -0.00041 0.00000 -0.00011 -0.00015 2.07951 R25 2.07372 0.00024 0.00000 0.00044 0.00043 2.07416 R26 4.72562 -0.00267 0.00000 -0.06399 -0.06395 4.66167 R27 5.83604 -0.00185 0.00000 -0.08818 -0.08835 5.74769 A1 2.14512 0.00027 0.00000 -0.00753 -0.00766 2.13745 A2 2.06474 -0.00074 0.00000 0.00569 0.00561 2.07035 A3 1.99664 0.00027 0.00000 0.00224 0.00239 1.99904 A4 2.15939 -0.00073 0.00000 -0.01347 -0.01347 2.14593 A5 2.06545 0.00017 0.00000 0.00570 0.00569 2.07114 A6 2.04833 0.00045 0.00000 0.00723 0.00722 2.05554 A7 2.15296 -0.00103 0.00000 -0.01060 -0.01066 2.14230 A8 2.05487 -0.00014 0.00000 0.00179 0.00180 2.05667 A9 2.06519 0.00109 0.00000 0.00826 0.00829 2.07348 A10 2.13637 0.00012 0.00000 -0.00500 -0.00561 2.13076 A11 2.05816 0.00059 0.00000 0.01041 0.01044 2.06860 A12 2.00496 -0.00041 0.00000 -0.00282 -0.00245 2.00252 A13 2.11661 -0.00056 0.00000 -0.00495 -0.00495 2.11166 A14 2.06881 -0.00034 0.00000 0.00198 0.00202 2.07084 A15 2.02052 0.00029 0.00000 -0.00342 -0.00354 2.01697 A16 2.07804 -0.00072 0.00000 -0.00048 -0.00051 2.07753 A17 2.12386 0.00013 0.00000 -0.00432 -0.00436 2.11950 A18 2.02780 -0.00007 0.00000 -0.00383 -0.00409 2.02371 A19 1.73961 0.00018 0.00000 -0.00189 -0.00212 1.73749 A20 1.63705 -0.00124 0.00000 -0.02416 -0.02411 1.61294 A21 1.70003 0.00163 0.00000 0.02620 0.02622 1.72624 A22 1.77071 -0.00176 0.00000 -0.01179 -0.01191 1.75880 A23 1.68195 -0.00118 0.00000 -0.03102 -0.03109 1.65086 A24 1.63673 0.00241 0.00000 0.03967 0.03975 1.67648 A25 1.93333 0.00103 0.00000 -0.00009 -0.00019 1.93314 A26 1.58537 0.00035 0.00000 0.00735 0.00743 1.59279 A27 1.54703 0.00014 0.00000 0.00809 0.00801 1.55504 A28 1.93829 0.00096 0.00000 -0.00295 -0.00307 1.93521 A29 1.51958 0.00075 0.00000 0.01355 0.01361 1.53319 A30 1.54523 0.00017 0.00000 0.01424 0.01431 1.55954 D1 0.80633 -0.00132 0.00000 -0.05459 -0.05439 0.75194 D2 -2.49109 -0.00212 0.00000 -0.05801 -0.05790 -2.54899 D3 -2.76934 -0.00181 0.00000 -0.05282 -0.05277 -2.82210 D4 0.21643 -0.00261 0.00000 -0.05624 -0.05628 0.16015 D5 0.00207 -0.00014 0.00000 0.00245 0.00239 0.00446 D6 2.98815 -0.00064 0.00000 -0.00097 -0.00106 2.98709 D7 -2.98511 0.00068 0.00000 0.00594 0.00598 -2.97913 D8 0.00097 0.00018 0.00000 0.00253 0.00253 0.00349 D9 -0.83819 0.00254 0.00000 0.06072 0.06044 -0.77774 D10 2.75371 0.00187 0.00000 0.05466 0.05476 2.80847 D11 2.45979 0.00315 0.00000 0.06471 0.06449 2.52427 D12 -0.23151 0.00248 0.00000 0.05865 0.05880 -0.17270 D13 2.75959 -0.00140 0.00000 -0.02427 -0.02416 2.73543 D14 -0.02328 0.00075 0.00000 0.00441 0.00446 -0.01882 D15 0.04749 0.00014 0.00000 -0.00665 -0.00664 0.04085 D16 -2.73539 0.00229 0.00000 0.02204 0.02199 -2.71340 D17 -0.95591 -0.00001 0.00000 -0.02136 -0.02130 -0.97721 D18 2.02985 -0.00081 0.00000 -0.02478 -0.02481 2.00504 D19 0.80897 0.00165 0.00000 0.02866 0.02867 0.83764 D20 2.90507 0.00134 0.00000 0.03328 0.03327 2.93834 D21 -1.34805 0.00122 0.00000 0.02772 0.02776 -1.32029 D22 -1.36059 0.00165 0.00000 0.04289 0.04275 -1.31784 D23 0.73551 0.00134 0.00000 0.04752 0.04735 0.78286 D24 2.76558 0.00122 0.00000 0.04195 0.04183 2.80741 D25 2.91162 0.00137 0.00000 0.04132 0.04140 2.95302 D26 -1.27546 0.00106 0.00000 0.04594 0.04600 -1.22947 D27 0.75460 0.00093 0.00000 0.04038 0.04048 0.79509 D28 0.99839 -0.00013 0.00000 0.01178 0.01172 1.01011 D29 -1.98682 0.00048 0.00000 0.01577 0.01576 -1.97106 D30 -0.85648 -0.00038 0.00000 -0.01207 -0.01209 -0.86857 D31 1.30966 -0.00055 0.00000 -0.01411 -0.01412 1.29554 D32 -2.95321 -0.00027 0.00000 -0.01764 -0.01768 -2.97089 D33 1.32424 -0.00112 0.00000 -0.03072 -0.03041 1.29383 D34 -2.79281 -0.00129 0.00000 -0.03277 -0.03244 -2.82526 D35 -0.77249 -0.00101 0.00000 -0.03629 -0.03600 -0.80849 D36 -2.94193 -0.00131 0.00000 -0.03134 -0.03142 -2.97335 D37 -0.77580 -0.00148 0.00000 -0.03339 -0.03346 -0.80925 D38 1.24452 -0.00120 0.00000 -0.03691 -0.03701 1.20751 D39 0.02102 0.00067 0.00000 -0.00283 -0.00273 0.01829 D40 -1.70156 -0.00051 0.00000 -0.01755 -0.01743 -1.71899 D41 1.79875 0.00164 0.00000 0.01113 0.01120 1.80995 D42 -1.80102 -0.00022 0.00000 -0.00955 -0.00946 -1.81048 D43 1.77006 0.00132 0.00000 0.00808 0.00807 1.77813 Item Value Threshold Converged? Maximum Force 0.010976 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 0.123185 0.001800 NO RMS Displacement 0.025391 0.001200 NO Predicted change in Energy=-3.686997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491703 2.032650 1.089695 2 6 0 -1.861002 1.943259 1.248055 3 6 0 -2.600900 0.838997 0.833420 4 6 0 -2.019462 -0.273913 0.226857 5 6 0 -0.648775 -0.852529 1.702133 6 6 0 0.107215 0.228414 2.120333 7 1 0 -3.662522 0.787868 1.132512 8 1 0 -2.374877 2.707733 1.857095 9 1 0 1.113628 0.371306 1.698840 10 1 0 -0.087142 0.726322 3.078995 11 1 0 -1.456405 -1.254426 2.329197 12 1 0 -0.204394 -1.562746 0.986045 13 1 0 0.016480 1.727846 0.163593 14 1 0 0.061959 2.766038 1.694473 15 1 0 -1.261109 -0.178572 -0.565380 16 1 0 -2.582606 -1.219916 0.214102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381321 0.000000 3 C 2.437047 1.392396 0.000000 4 C 2.898063 2.446182 1.394474 0.000000 5 C 2.953643 3.080926 2.725200 2.095237 0.000000 6 C 2.162449 2.752351 3.059877 2.891425 1.383781 7 H 3.406671 2.143304 1.104133 2.155745 3.478224 8 H 2.142659 1.104273 2.142702 3.416755 3.959660 9 H 2.389186 3.394505 3.842578 3.521264 2.145658 10 H 2.414016 2.824863 3.372578 3.587342 2.168859 11 H 3.643059 3.399669 2.815961 2.387105 1.098633 12 H 3.608346 3.886524 3.396308 2.352005 1.102119 13 H 1.099463 2.178852 2.844187 2.855889 3.077012 14 H 1.100072 2.138699 3.397900 3.965794 3.687714 15 H 2.867187 2.854922 2.187951 1.100831 2.443519 16 H 3.964558 3.405208 2.150119 1.101006 2.467572 6 7 8 9 10 6 C 0.000000 7 H 3.936965 0.000000 8 H 3.518110 2.422588 0.000000 9 H 1.100428 4.827614 4.201620 0.000000 10 H 1.097597 4.071354 3.263857 1.863521 0.000000 11 H 2.165028 3.235734 4.094530 3.105708 2.521991 12 H 2.142887 4.183956 4.868955 2.446593 3.103872 13 H 2.466852 3.918854 3.089776 2.323987 3.084372 14 H 2.573508 4.254494 2.442953 2.615487 2.469732 15 H 3.041546 3.095744 3.929328 3.326925 3.934272 16 H 3.600905 2.457822 4.262511 4.289357 4.268816 11 12 13 14 15 11 H 0.000000 12 H 1.861894 0.000000 13 H 3.969027 3.399001 0.000000 14 H 4.344242 4.394450 1.850272 0.000000 15 H 3.094216 2.332274 2.407917 3.940581 0.000000 16 H 2.396487 2.523751 3.930280 5.007300 1.854277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.738870 -1.325083 0.480021 2 6 0 -1.404994 -0.375680 -0.270287 3 6 0 -1.058759 0.972973 -0.265505 4 6 0 -0.004816 1.478435 0.494937 5 6 0 1.591670 0.339402 -0.242528 6 6 0 1.273762 -1.007365 -0.244236 7 1 0 -1.545837 1.632976 -1.004599 8 1 0 -2.146170 -0.714024 -1.015673 9 1 0 1.627133 -1.640571 0.583485 10 1 0 1.009669 -1.532065 -1.171416 11 1 0 1.605384 0.918555 -1.176010 12 1 0 2.224329 0.731979 0.570056 13 1 0 -0.440745 -1.149826 1.523680 14 1 0 -0.851992 -2.385257 0.209112 15 1 0 0.153627 1.183495 1.543619 16 1 0 0.416645 2.458647 0.223335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3157070 3.8191658 2.3931188 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.2577352176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 8.909789 Diff= 0.457D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.526763 Diff=-0.538D+01 RMSDP= 0.586D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.165768 Diff=-0.361D+00 RMSDP= 0.247D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 3.119688 Diff=-0.461D-01 RMSDP= 0.237D-03. It= 5 PL= 0.553D-03 DiagD=F ESCF= 3.131788 Diff= 0.121D-01 RMSDP= 0.109D-03. It= 6 PL= 0.243D-03 DiagD=F ESCF= 3.131708 Diff=-0.804D-04 RMSDP= 0.994D-04. It= 7 PL= 0.531D-04 DiagD=F ESCF= 3.131663 Diff=-0.449D-04 RMSDP= 0.166D-04. It= 8 PL= 0.278D-04 DiagD=F ESCF= 3.131680 Diff= 0.168D-04 RMSDP= 0.121D-04. 3-point extrapolation. It= 9 PL= 0.151D-04 DiagD=F ESCF= 3.131679 Diff=-0.727D-06 RMSDP= 0.204D-04. It= 10 PL= 0.465D-04 DiagD=F ESCF= 3.131678 Diff=-0.106D-05 RMSDP= 0.163D-04. It= 11 PL= 0.202D-04 DiagD=F ESCF= 3.131680 Diff= 0.182D-05 RMSDP= 0.121D-04. It= 12 PL= 0.115D-04 DiagD=F ESCF= 3.131679 Diff=-0.723D-06 RMSDP= 0.222D-04. It= 13 PL= 0.208D-05 DiagD=F ESCF= 3.131678 Diff=-0.161D-05 RMSDP= 0.380D-05. 4-point extrapolation. It= 14 PL= 0.157D-05 DiagD=F ESCF= 3.131678 Diff= 0.740D-06 RMSDP= 0.291D-05. It= 15 PL= 0.394D-05 DiagD=F ESCF= 3.131678 Diff=-0.216D-06 RMSDP= 0.124D-04. It= 16 PL= 0.112D-05 DiagD=F ESCF= 3.131678 Diff=-0.436D-06 RMSDP= 0.222D-05. It= 17 PL= 0.944D-06 DiagD=F ESCF= 3.131678 Diff= 0.585D-06 RMSDP= 0.168D-05. 3-point extrapolation. It= 18 PL= 0.728D-06 DiagD=F ESCF= 3.131678 Diff=-0.139D-07 RMSDP= 0.488D-05. It= 19 PL= 0.317D-05 DiagD=F ESCF= 3.131678 Diff=-0.480D-08 RMSDP= 0.190D-05. It= 20 PL= 0.834D-06 DiagD=F ESCF= 3.131678 Diff= 0.989D-08 RMSDP= 0.144D-05. It= 21 PL= 0.635D-06 DiagD=F ESCF= 3.131678 Diff=-0.102D-07 RMSDP= 0.463D-05. It= 22 PL= 0.150D-06 DiagD=F ESCF= 3.131678 Diff=-0.599D-07 RMSDP= 0.260D-07. Energy= 0.115089307457 NIter= 23. Dipole moment= 0.192281 -0.033386 0.050584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003278721 -0.003028578 0.003002382 2 6 -0.003853896 -0.001265057 -0.002560545 3 6 0.003182229 -0.004281657 -0.005845592 4 6 -0.002508410 0.005167156 0.008379993 5 6 -0.001238084 0.002993448 -0.006330903 6 6 -0.001366046 0.006766185 -0.006734882 7 1 0.001593159 -0.001287279 0.001766209 8 1 0.000285142 -0.001646786 0.001800552 9 1 0.000819830 -0.000225310 0.001977808 10 1 -0.000423805 -0.001156231 0.000475533 11 1 0.000651840 0.000301757 0.001519487 12 1 0.000016966 -0.001400752 0.001480518 13 1 -0.001224743 -0.005391797 0.002269390 14 1 0.000621735 0.001571164 -0.001879322 15 1 0.002429799 0.001646835 0.005124126 16 1 -0.002264435 0.001236901 -0.004444754 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379993 RMS 0.003199846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008988030 RMS 0.001416266 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- -0.04332 0.00050 0.01277 0.01438 0.01511 Eigenvalues --- 0.01669 0.02481 0.03294 0.03561 0.03708 Eigenvalues --- 0.04195 0.04514 0.04859 0.05108 0.06077 Eigenvalues --- 0.06235 0.06820 0.07731 0.07820 0.08012 Eigenvalues --- 0.08185 0.08611 0.08668 0.09483 0.13982 Eigenvalues --- 0.15759 0.16103 0.18533 0.25492 0.32684 Eigenvalues --- 0.33836 0.34349 0.34706 0.35003 0.35384 Eigenvalues --- 0.35944 0.36047 0.37223 0.37345 0.38096 Eigenvalues --- 0.42910 0.508501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05024 0.36361 0.12578 0.10440 -0.03873 R6 R7 R8 R9 R10 1 -0.04511 0.04010 -0.00985 -0.00343 -0.02749 R11 R12 R13 R14 R15 1 -0.01065 -0.13571 0.30443 0.05339 0.08089 R16 R17 R18 R19 R20 1 -0.01897 -0.01283 -0.07444 -0.00745 -0.00193 R21 R22 R23 R24 R25 1 0.11824 0.18094 0.04864 0.00226 0.00172 R26 R27 A1 A2 A3 1 0.17398 0.00287 0.06901 0.03078 -0.00041 A4 A5 A6 A7 A8 1 -0.01227 0.01368 -0.00602 -0.01997 -0.00385 A9 A10 A11 A12 A13 1 0.02003 0.06825 0.00946 0.01111 0.08239 A14 A15 A16 A17 A18 1 0.03701 -0.01143 0.02943 0.06090 -0.00067 A19 A20 A21 A22 A23 1 -0.03492 -0.07304 -0.13667 -0.04326 -0.04568 A24 A25 A26 A27 A28 1 -0.12370 -0.04187 -0.11710 -0.10090 -0.02212 A29 A30 D1 D2 D3 1 -0.10527 -0.11853 -0.14818 -0.18308 0.11868 D4 D5 D6 D7 D8 1 0.08378 -0.01977 -0.04578 0.01314 -0.01287 D9 D10 D11 D12 D13 1 0.18291 -0.04924 0.21127 -0.02088 0.32009 D14 D15 D16 D17 D18 1 0.05381 0.05086 -0.21542 -0.05469 -0.08959 D19 D20 D21 D22 D23 1 0.01457 -0.00168 0.00650 -0.03386 -0.05012 D24 D25 D26 D27 D28 1 -0.04193 -0.00283 -0.01908 -0.01089 0.12004 D29 D30 D31 D32 D33 1 0.14840 -0.11228 -0.08825 -0.10057 -0.06378 D34 D35 D36 D37 D38 1 -0.03975 -0.05207 -0.07688 -0.05285 -0.06517 D39 D40 D41 D42 D43 1 0.05390 0.18421 -0.08207 0.18978 -0.07945 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02344 -0.05024 -0.00350 -0.04332 2 R2 -0.33443 0.36361 -0.00840 0.00050 3 R3 -0.21321 0.12578 -0.00136 0.01277 4 R4 -0.21731 0.10440 -0.00002 0.01438 5 R5 0.01073 -0.03873 0.00224 0.01511 6 R6 0.00882 -0.04511 -0.00142 0.01669 7 R7 -0.06593 0.04010 -0.00006 0.02481 8 R8 0.01006 -0.00985 -0.00041 0.03294 9 R9 -0.09770 -0.00343 0.00079 0.03561 10 R10 0.01103 -0.02749 0.00065 0.03708 11 R11 0.01001 -0.01065 0.00034 0.04195 12 R12 -0.04024 -0.13571 0.00016 0.04514 13 R13 -0.32179 0.30443 0.00037 0.04859 14 R14 -0.22750 0.05339 0.00059 0.05108 15 R15 -0.24083 0.08089 0.00004 0.06077 16 R16 0.00910 -0.01897 -0.00002 0.06235 17 R17 0.01059 -0.01283 -0.00012 0.06820 18 R18 0.00684 -0.07444 0.00028 0.07731 19 R19 0.00702 -0.00745 -0.00005 0.07820 20 R20 0.01161 -0.00193 0.00038 0.08012 21 R21 -0.05976 0.11824 0.00004 0.08185 22 R22 -0.12489 0.18094 0.00028 0.08611 23 R23 -0.32058 0.04864 0.00009 0.08668 24 R24 0.00730 0.00226 -0.00025 0.09483 25 R25 0.01192 0.00172 -0.00093 0.13982 26 R26 -0.12142 0.17398 0.00047 0.15759 27 R27 0.07060 0.00287 0.00038 0.16103 28 A1 -0.01089 0.06901 -0.00144 0.18533 29 A2 -0.01372 0.03078 0.00415 0.25492 30 A3 -0.01707 -0.00041 -0.00467 0.32684 31 A4 0.01166 -0.01227 0.00029 0.33836 32 A5 -0.00591 0.01368 -0.00218 0.34349 33 A6 -0.00872 -0.00602 -0.00293 0.34706 34 A7 0.01566 -0.01997 0.00001 0.35003 35 A8 -0.00938 -0.00385 0.00215 0.35384 36 A9 -0.00861 0.02003 -0.00216 0.35944 37 A10 -0.01172 0.06825 0.00121 0.36047 38 A11 -0.01688 0.00946 -0.00014 0.37223 39 A12 -0.01518 0.01111 -0.00198 0.37345 40 A13 -0.01020 0.08239 -0.00165 0.38096 41 A14 -0.02033 0.03701 0.00393 0.42910 42 A15 -0.01463 -0.01143 -0.00424 0.50850 43 A16 -0.01566 0.02943 0.000001000.00000 44 A17 -0.00256 0.06090 0.000001000.00000 45 A18 -0.01885 -0.00067 0.000001000.00000 46 A19 0.02961 -0.03492 0.000001000.00000 47 A20 0.09499 -0.07304 0.000001000.00000 48 A21 -0.02516 -0.13667 0.000001000.00000 49 A22 0.03350 -0.04326 0.000001000.00000 50 A23 0.08880 -0.04568 0.000001000.00000 51 A24 -0.02156 -0.12370 0.000001000.00000 52 A25 0.05105 -0.04187 0.000001000.00000 53 A26 0.03010 -0.11710 0.000001000.00000 54 A27 0.02058 -0.10090 0.000001000.00000 55 A28 0.01347 -0.02212 0.000001000.00000 56 A29 0.04284 -0.10527 0.000001000.00000 57 A30 0.04051 -0.11853 0.000001000.00000 58 D1 0.19094 -0.14818 0.000001000.00000 59 D2 0.16784 -0.18308 0.000001000.00000 60 D3 0.07466 0.11868 0.000001000.00000 61 D4 0.05156 0.08378 0.000001000.00000 62 D5 0.00984 -0.01977 0.000001000.00000 63 D6 -0.00814 -0.04578 0.000001000.00000 64 D7 0.03253 0.01314 0.000001000.00000 65 D8 0.01455 -0.01287 0.000001000.00000 66 D9 -0.22876 0.18291 0.000001000.00000 67 D10 -0.11161 -0.04924 0.000001000.00000 68 D11 -0.21057 0.21127 0.000001000.00000 69 D12 -0.09342 -0.02088 0.000001000.00000 70 D13 -0.16234 0.32009 0.000001000.00000 71 D14 -0.04794 0.05381 0.000001000.00000 72 D15 -0.04465 0.05086 0.000001000.00000 73 D16 0.06974 -0.21542 0.000001000.00000 74 D17 0.05851 -0.05469 0.000001000.00000 75 D18 0.03541 -0.08959 0.000001000.00000 76 D19 -0.02098 0.01457 0.000001000.00000 77 D20 -0.01755 -0.00168 0.000001000.00000 78 D21 -0.03966 0.00650 0.000001000.00000 79 D22 -0.03641 -0.03386 0.000001000.00000 80 D23 -0.03299 -0.05012 0.000001000.00000 81 D24 -0.05510 -0.04193 0.000001000.00000 82 D25 -0.03433 -0.00283 0.000001000.00000 83 D26 -0.03090 -0.01908 0.000001000.00000 84 D27 -0.05301 -0.01089 0.000001000.00000 85 D28 -0.10085 0.12004 0.000001000.00000 86 D29 -0.08266 0.14840 0.000001000.00000 87 D30 0.09017 -0.11228 0.000001000.00000 88 D31 0.10750 -0.08825 0.000001000.00000 89 D32 0.09301 -0.10057 0.000001000.00000 90 D33 0.11062 -0.06378 0.000001000.00000 91 D34 0.12794 -0.03975 0.000001000.00000 92 D35 0.11345 -0.05207 0.000001000.00000 93 D36 0.10603 -0.07688 0.000001000.00000 94 D37 0.12336 -0.05285 0.000001000.00000 95 D38 0.10886 -0.06517 0.000001000.00000 96 D39 -0.03824 0.05390 0.000001000.00000 97 D40 -0.09231 0.18421 0.000001000.00000 98 D41 0.02208 -0.08207 0.000001000.00000 99 D42 -0.10826 0.18978 0.000001000.00000 100 D43 0.00942 -0.07945 0.000001000.00000 RFO step: Lambda0=2.815604896D-04 Lambda=-8.53454078D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02845964 RMS(Int)= 0.00060691 Iteration 2 RMS(Cart)= 0.00053382 RMS(Int)= 0.00011242 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61032 0.00170 0.00000 0.00768 0.00772 2.61804 R2 4.08644 -0.00287 0.00000 -0.01591 -0.01579 4.07065 R3 4.51491 -0.00088 0.00000 0.00397 0.00402 4.51892 R4 4.56183 -0.00005 0.00000 0.00663 0.00686 4.56869 R5 2.07768 0.00071 0.00000 -0.00110 -0.00107 2.07662 R6 2.07883 0.00033 0.00000 -0.00306 -0.00306 2.07578 R7 2.63125 -0.00316 0.00000 -0.00138 -0.00136 2.62988 R8 2.08677 -0.00028 0.00000 -0.00225 -0.00225 2.08452 R9 5.33822 0.00044 0.00000 -0.02795 -0.02821 5.31001 R10 2.63517 -0.00899 0.00000 -0.03206 -0.03194 2.60324 R11 2.08651 -0.00099 0.00000 -0.00398 -0.00398 2.08253 R12 5.32139 -0.00178 0.00000 -0.04310 -0.04314 5.27825 R13 3.95942 -0.00098 0.00000 0.00225 0.00237 3.96180 R14 4.51098 0.00082 0.00000 0.00659 0.00668 4.51765 R15 4.44465 0.00098 0.00000 0.01220 0.01232 4.45696 R16 2.08027 -0.00003 0.00000 -0.00221 -0.00212 2.07815 R17 2.08060 -0.00058 0.00000 -0.00261 -0.00258 2.07802 R18 2.61497 0.00189 0.00000 0.00011 0.00035 2.61532 R19 2.07612 0.00038 0.00000 0.00091 0.00089 2.07700 R20 2.08270 -0.00050 0.00000 -0.00009 -0.00014 2.08256 R21 5.81471 -0.00290 0.00000 -0.10530 -0.10553 5.70918 R22 4.61758 -0.00172 0.00000 -0.04628 -0.04634 4.57124 R23 4.66304 0.00136 0.00000 0.05499 0.05493 4.71797 R24 2.07951 0.00034 0.00000 0.00097 0.00095 2.08046 R25 2.07416 -0.00013 0.00000 0.00109 0.00106 2.07522 R26 4.66167 -0.00177 0.00000 -0.05564 -0.05559 4.60609 R27 5.74769 -0.00302 0.00000 -0.09260 -0.09278 5.65490 A1 2.13745 -0.00077 0.00000 -0.00548 -0.00577 2.13168 A2 2.07035 0.00053 0.00000 0.01134 0.01142 2.08177 A3 1.99904 0.00002 0.00000 0.00134 0.00134 2.00037 A4 2.14593 -0.00017 0.00000 -0.01295 -0.01319 2.13273 A5 2.07114 0.00031 0.00000 0.00836 0.00846 2.07960 A6 2.05554 -0.00014 0.00000 0.00388 0.00400 2.05955 A7 2.14230 0.00028 0.00000 -0.01414 -0.01419 2.12811 A8 2.05667 0.00035 0.00000 0.00827 0.00826 2.06493 A9 2.07348 -0.00069 0.00000 0.00496 0.00499 2.07847 A10 2.13076 -0.00052 0.00000 -0.00535 -0.00552 2.12524 A11 2.06860 -0.00075 0.00000 0.00265 0.00252 2.07112 A12 2.00252 0.00025 0.00000 0.00271 0.00293 2.00545 A13 2.11166 -0.00007 0.00000 -0.00009 -0.00005 2.11161 A14 2.07084 -0.00009 0.00000 0.00429 0.00432 2.07516 A15 2.01697 -0.00027 0.00000 -0.00465 -0.00469 2.01229 A16 2.07753 0.00032 0.00000 0.00469 0.00480 2.08233 A17 2.11950 -0.00071 0.00000 -0.00429 -0.00429 2.11520 A18 2.02371 0.00000 0.00000 -0.00371 -0.00385 2.01986 A19 1.73749 -0.00022 0.00000 -0.00633 -0.00653 1.73096 A20 1.61294 0.00025 0.00000 -0.02246 -0.02242 1.59053 A21 1.72624 0.00048 0.00000 0.01128 0.01133 1.73757 A22 1.75880 0.00142 0.00000 -0.00304 -0.00331 1.75549 A23 1.65086 -0.00047 0.00000 -0.02652 -0.02649 1.62437 A24 1.67648 0.00145 0.00000 0.03095 0.03110 1.70758 A25 1.93314 -0.00089 0.00000 -0.00709 -0.00718 1.92596 A26 1.59279 0.00083 0.00000 0.00228 0.00227 1.59507 A27 1.55504 0.00112 0.00000 0.00553 0.00555 1.56059 A28 1.93521 -0.00105 0.00000 -0.01126 -0.01138 1.92384 A29 1.53319 0.00081 0.00000 0.00940 0.00939 1.54258 A30 1.55954 0.00138 0.00000 0.01094 0.01103 1.57057 D1 0.75194 -0.00119 0.00000 -0.06178 -0.06163 0.69030 D2 -2.54899 -0.00121 0.00000 -0.06660 -0.06658 -2.61557 D3 -2.82210 -0.00174 0.00000 -0.04195 -0.04188 -2.86398 D4 0.16015 -0.00177 0.00000 -0.04676 -0.04682 0.11334 D5 0.00446 0.00040 0.00000 0.00218 0.00206 0.00653 D6 2.98709 -0.00008 0.00000 -0.00399 -0.00417 2.98292 D7 -2.97913 0.00039 0.00000 0.00655 0.00654 -2.97259 D8 0.00349 -0.00009 0.00000 0.00038 0.00031 0.00380 D9 -0.77774 0.00014 0.00000 0.05793 0.05771 -0.72003 D10 2.80847 0.00269 0.00000 0.05717 0.05710 2.86557 D11 2.52427 0.00054 0.00000 0.06389 0.06373 2.58800 D12 -0.17270 0.00309 0.00000 0.06312 0.06312 -0.10958 D13 2.73543 -0.00171 0.00000 -0.00891 -0.00885 2.72658 D14 -0.01882 -0.00056 0.00000 0.00172 0.00175 -0.01707 D15 0.04085 -0.00055 0.00000 -0.00662 -0.00666 0.03419 D16 -2.71340 0.00061 0.00000 0.00400 0.00394 -2.70946 D17 -0.97721 -0.00114 0.00000 -0.02873 -0.02869 -1.00590 D18 2.00504 -0.00116 0.00000 -0.03355 -0.03363 1.97141 D19 0.83764 -0.00044 0.00000 0.02367 0.02359 0.86123 D20 2.93834 0.00006 0.00000 0.03068 0.03062 2.96896 D21 -1.32029 -0.00003 0.00000 0.02615 0.02612 -1.29417 D22 -1.31784 0.00033 0.00000 0.03548 0.03532 -1.28252 D23 0.78286 0.00083 0.00000 0.04249 0.04235 0.82520 D24 2.80741 0.00074 0.00000 0.03797 0.03785 2.84526 D25 2.95302 0.00020 0.00000 0.03710 0.03705 2.99007 D26 -1.22947 0.00070 0.00000 0.04411 0.04408 -1.18538 D27 0.79509 0.00061 0.00000 0.03958 0.03958 0.83467 D28 1.01011 0.00036 0.00000 0.02155 0.02139 1.03150 D29 -1.97106 0.00076 0.00000 0.02751 0.02741 -1.94365 D30 -0.86857 -0.00063 0.00000 -0.02584 -0.02589 -0.89445 D31 1.29554 -0.00057 0.00000 -0.02686 -0.02690 1.26864 D32 -2.97089 -0.00083 0.00000 -0.03144 -0.03148 -3.00237 D33 1.29383 -0.00098 0.00000 -0.03961 -0.03947 1.25436 D34 -2.82526 -0.00092 0.00000 -0.04063 -0.04048 -2.86573 D35 -0.80849 -0.00118 0.00000 -0.04520 -0.04506 -0.85356 D36 -2.97335 -0.00059 0.00000 -0.03667 -0.03679 -3.01015 D37 -0.80925 -0.00054 0.00000 -0.03769 -0.03780 -0.84705 D38 1.20751 -0.00079 0.00000 -0.04226 -0.04239 1.16512 D39 0.01829 -0.00083 0.00000 -0.00428 -0.00436 0.01393 D40 -1.71899 -0.00133 0.00000 -0.01113 -0.01112 -1.73011 D41 1.80995 -0.00018 0.00000 -0.00050 -0.00052 1.80943 D42 -1.81048 -0.00121 0.00000 -0.00206 -0.00209 -1.81257 D43 1.77813 -0.00004 0.00000 0.00022 0.00010 1.77823 Item Value Threshold Converged? Maximum Force 0.008988 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.117478 0.001800 NO RMS Displacement 0.028507 0.001200 NO Predicted change in Energy=-2.590946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496068 2.018134 1.072164 2 6 0 -1.866330 1.933696 1.258193 3 6 0 -2.604514 0.829757 0.842067 4 6 0 -2.013887 -0.251240 0.225368 5 6 0 -0.653567 -0.843640 1.706543 6 6 0 0.103861 0.236737 2.124223 7 1 0 -3.658914 0.758180 1.154448 8 1 0 -2.370732 2.687034 1.886563 9 1 0 1.117057 0.374528 1.716180 10 1 0 -0.096226 0.735296 3.082008 11 1 0 -1.465855 -1.240643 2.331524 12 1 0 -0.211235 -1.561728 0.997182 13 1 0 -0.008165 1.665679 0.152760 14 1 0 0.077668 2.765412 1.636968 15 1 0 -1.226056 -0.126690 -0.531710 16 1 0 -2.578653 -1.192181 0.155483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385407 0.000000 3 C 2.431199 1.391674 0.000000 4 C 2.858478 2.421249 1.377575 0.000000 5 C 2.935472 3.063561 2.711784 2.096494 0.000000 6 C 2.154093 2.740680 3.054651 2.885936 1.383968 7 H 3.405561 2.146150 1.102027 2.142015 3.450035 8 H 2.150590 1.103081 2.143619 3.394165 3.930232 9 H 2.391311 3.397257 3.849857 3.523764 2.149218 10 H 2.417648 2.809934 3.364189 3.579255 2.166927 11 H 3.625756 3.374737 2.793132 2.390638 1.099102 12 H 3.591958 3.876268 3.386893 2.358523 1.102044 13 H 1.098898 2.178666 2.813349 2.775387 3.021170 14 H 1.098453 2.148104 3.401871 3.932862 3.683043 15 H 2.775890 2.803372 2.168456 1.099708 2.418995 16 H 3.934919 3.390351 2.135486 1.099643 2.496642 6 7 8 9 10 6 C 0.000000 7 H 3.920566 0.000000 8 H 3.490566 2.432258 0.000000 9 H 1.100932 4.824171 4.188244 0.000000 10 H 1.098157 4.050772 3.226724 1.862175 0.000000 11 H 2.165556 3.192226 4.055051 3.107871 2.518620 12 H 2.145689 4.158508 4.848340 2.455688 3.104198 13 H 2.437435 3.892929 3.103378 2.318939 3.074713 14 H 2.575325 4.268940 2.462338 2.608243 2.497949 15 H 2.992446 3.089485 3.882701 3.285484 3.883103 16 H 3.621274 2.443113 4.253019 4.306811 4.294433 11 12 13 14 15 11 H 0.000000 12 H 1.859472 0.000000 13 H 3.913896 3.342221 0.000000 14 H 4.348948 4.383712 1.849230 0.000000 15 H 3.081640 2.329529 2.272519 3.842800 0.000000 16 H 2.444550 2.539624 3.843797 4.991330 1.853921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.597868 -1.375500 0.490975 2 6 0 -1.352141 -0.508269 -0.282547 3 6 0 -1.143037 0.867566 -0.272027 4 6 0 -0.165769 1.450097 0.504708 5 6 0 1.542705 0.493650 -0.244700 6 6 0 1.363193 -0.878620 -0.248934 7 1 0 -1.670651 1.482142 -1.019279 8 1 0 -2.035595 -0.922465 -1.042889 9 1 0 1.789889 -1.480480 0.568224 10 1 0 1.149403 -1.421378 -1.179341 11 1 0 1.491446 1.073907 -1.176741 12 1 0 2.138481 0.950332 0.562141 13 1 0 -0.296078 -1.130123 1.518735 14 1 0 -0.612156 -2.449836 0.262509 15 1 0 0.028651 1.119015 1.535214 16 1 0 0.134103 2.485333 0.286583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3551441 3.8380601 2.4243546 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6839545074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.076644 Diff= 0.474D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.525965 Diff=-0.555D+01 RMSDP= 0.632D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.127429 Diff=-0.399D+00 RMSDP= 0.297D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.066870 Diff=-0.606D-01 RMSDP= 0.480D-03. It= 5 PL= 0.589D-03 DiagD=F ESCF= 3.081141 Diff= 0.143D-01 RMSDP= 0.272D-03. It= 6 PL= 0.259D-03 DiagD=F ESCF= 3.080707 Diff=-0.434D-03 RMSDP= 0.310D-03. It= 7 PL= 0.835D-04 DiagD=F ESCF= 3.080324 Diff=-0.383D-03 RMSDP= 0.775D-04. It= 8 PL= 0.492D-04 DiagD=F ESCF= 3.080439 Diff= 0.116D-03 RMSDP= 0.587D-04. 3-point extrapolation. It= 9 PL= 0.315D-04 DiagD=F ESCF= 3.080422 Diff=-0.170D-04 RMSDP= 0.126D-03. It= 10 PL= 0.110D-03 DiagD=F ESCF= 3.080410 Diff=-0.118D-04 RMSDP= 0.710D-04. It= 11 PL= 0.375D-04 DiagD=F ESCF= 3.080433 Diff= 0.224D-04 RMSDP= 0.537D-04. It= 12 PL= 0.250D-04 DiagD=F ESCF= 3.080419 Diff=-0.142D-04 RMSDP= 0.129D-03. It= 13 PL= 0.488D-05 DiagD=F ESCF= 3.080368 Diff=-0.504D-04 RMSDP= 0.972D-05. 4-point extrapolation. It= 14 PL= 0.376D-05 DiagD=F ESCF= 3.080400 Diff= 0.316D-04 RMSDP= 0.740D-05. It= 15 PL= 0.436D-05 DiagD=F ESCF= 3.080401 Diff= 0.105D-05 RMSDP= 0.378D-04. It= 16 PL= 0.290D-05 DiagD=F ESCF= 3.080395 Diff=-0.541D-05 RMSDP= 0.464D-05. It= 17 PL= 0.174D-05 DiagD=F ESCF= 3.080399 Diff= 0.386D-05 RMSDP= 0.349D-05. 3-point extrapolation. It= 18 PL= 0.132D-05 DiagD=F ESCF= 3.080399 Diff=-0.604D-07 RMSDP= 0.818D-05. It= 19 PL= 0.498D-05 DiagD=F ESCF= 3.080399 Diff=-0.336D-07 RMSDP= 0.412D-05. It= 20 PL= 0.154D-05 DiagD=F ESCF= 3.080399 Diff= 0.655D-07 RMSDP= 0.312D-05. It= 21 PL= 0.114D-05 DiagD=F ESCF= 3.080399 Diff=-0.481D-07 RMSDP= 0.862D-05. It= 22 PL= 0.428D-06 DiagD=F ESCF= 3.080399 Diff=-0.215D-06 RMSDP= 0.309D-06. It= 23 PL= 0.246D-06 DiagD=F ESCF= 3.080399 Diff= 0.150D-06 RMSDP= 0.234D-06. 3-point extrapolation. It= 24 PL= 0.159D-06 DiagD=F ESCF= 3.080399 Diff=-0.264D-09 RMSDP= 0.467D-06. It= 25 PL= 0.528D-06 DiagD=F ESCF= 3.080399 Diff=-0.241D-09 RMSDP= 0.291D-06. It= 26 PL= 0.188D-06 DiagD=F ESCF= 3.080399 Diff= 0.432D-09 RMSDP= 0.218D-06. It= 27 PL= 0.108D-06 DiagD=F ESCF= 3.080399 Diff=-0.246D-09 RMSDP= 0.419D-06. It= 28 PL= 0.385D-07 DiagD=F ESCF= 3.080399 Diff=-0.563D-09 RMSDP= 0.650D-07. Energy= 0.113204803123 NIter= 29. Dipole moment= 0.200002 -0.020450 0.052557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003262810 -0.002480040 0.003444038 2 6 0.004229500 0.004052963 -0.000786191 3 6 -0.004045706 0.005649882 0.001175358 4 6 0.001769518 -0.008122309 -0.001922518 5 6 0.001088437 0.002131842 -0.003454944 6 6 -0.001403979 0.003441535 -0.005177573 7 1 -0.000198649 -0.000271429 0.001948141 8 1 0.000618508 -0.000808810 0.001267678 9 1 0.000170076 -0.000250952 0.001587610 10 1 -0.000482475 -0.000831969 0.000078230 11 1 0.000572011 0.000686175 0.001127607 12 1 -0.000065712 -0.000889134 0.001098160 13 1 -0.000941516 -0.003798944 0.001214961 14 1 0.000290861 0.001662962 -0.001015210 15 1 0.002782521 0.000448363 0.002899333 16 1 -0.001120585 -0.000620133 -0.003484678 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122309 RMS 0.002538551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007935017 RMS 0.001161172 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.04355 0.00233 0.01285 0.01445 0.01526 Eigenvalues --- 0.01680 0.02480 0.03290 0.03554 0.03707 Eigenvalues --- 0.04184 0.04495 0.04847 0.05119 0.06095 Eigenvalues --- 0.06216 0.06781 0.07713 0.07801 0.08028 Eigenvalues --- 0.08240 0.08596 0.08640 0.09561 0.14038 Eigenvalues --- 0.15736 0.16094 0.18487 0.25984 0.32876 Eigenvalues --- 0.33949 0.34279 0.34774 0.34934 0.35433 Eigenvalues --- 0.36020 0.36093 0.37223 0.37384 0.38226 Eigenvalues --- 0.43299 0.509571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05403 0.36082 0.12764 0.10580 -0.03862 R6 R7 R8 R9 R10 1 -0.04504 0.04132 -0.01010 -0.00901 -0.02094 R11 R12 R13 R14 R15 1 -0.01033 -0.14061 0.30227 0.05403 0.08202 R16 R17 R18 R19 R20 1 -0.01854 -0.01297 -0.07446 -0.00735 -0.00192 R21 R22 R23 R24 R25 1 0.10447 0.17154 0.05886 0.00208 0.00194 R26 R27 A1 A2 A3 1 0.16346 -0.00971 0.06558 0.03085 -0.00148 A4 A5 A6 A7 A8 1 -0.01608 0.01493 -0.00386 -0.02361 -0.00282 A9 A10 A11 A12 A13 1 0.02221 0.06666 0.01322 0.01099 0.08068 A14 A15 A16 A17 A18 1 0.03837 -0.01159 0.03064 0.06018 -0.00002 A19 A20 A21 A22 A23 1 -0.03531 -0.07659 -0.13188 -0.04704 -0.04921 A24 A25 A26 A27 A28 1 -0.11912 -0.04259 -0.11581 -0.09959 -0.02259 A29 A30 D1 D2 D3 1 -0.10335 -0.11711 -0.15594 -0.19235 0.11309 D4 D5 D6 D7 D8 1 0.07668 -0.01966 -0.04711 0.01464 -0.01280 D9 D10 D11 D12 D13 1 0.19208 -0.04490 0.22207 -0.01491 0.31775 D14 D15 D16 D17 D18 1 0.05519 0.04987 -0.21269 -0.05640 -0.09281 D19 D20 D21 D22 D23 1 0.01883 0.00518 0.01027 -0.02792 -0.04157 D24 D25 D26 D27 D28 1 -0.03647 0.00188 -0.01177 -0.00668 0.12130 D29 D30 D31 D32 D33 1 0.15129 -0.11464 -0.09124 -0.10505 -0.06714 D34 D35 D36 D37 D38 1 -0.04374 -0.05756 -0.07970 -0.05631 -0.07012 D39 D40 D41 D42 D43 1 0.05385 0.18189 -0.08067 0.18971 -0.07817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02465 -0.05403 -0.00164 -0.04355 2 R2 -0.34708 0.36082 -0.00582 0.00233 3 R3 -0.21997 0.12764 -0.00088 0.01285 4 R4 -0.22385 0.10580 0.00007 0.01445 5 R5 0.01075 -0.03862 -0.00165 0.01526 6 R6 0.00887 -0.04504 -0.00122 0.01680 7 R7 -0.06794 0.04132 -0.00005 0.02480 8 R8 0.01032 -0.01010 -0.00034 0.03290 9 R9 -0.10510 -0.00901 0.00051 0.03554 10 R10 0.00653 -0.02094 0.00035 0.03707 11 R11 0.00999 -0.01033 0.00036 0.04184 12 R12 -0.05488 -0.14061 0.00032 0.04495 13 R13 -0.33122 0.30227 -0.00003 0.04847 14 R14 -0.23320 0.05403 0.00038 0.05119 15 R15 -0.24729 0.08202 -0.00011 0.06095 16 R16 0.00949 -0.01854 0.00017 0.06216 17 R17 0.01110 -0.01297 -0.00003 0.06781 18 R18 0.00708 -0.07446 0.00020 0.07713 19 R19 0.00796 -0.00735 0.00059 0.07801 20 R20 0.01229 -0.00192 0.00029 0.08028 21 R21 -0.07744 0.10447 -0.00005 0.08240 22 R22 -0.13354 0.17154 -0.00016 0.08596 23 R23 -0.32265 0.05886 0.00018 0.08640 24 R24 0.00815 0.00208 0.00024 0.09561 25 R25 0.01269 0.00194 0.00017 0.14038 26 R26 -0.13192 0.16346 -0.00048 0.15736 27 R27 0.05401 -0.00971 -0.00024 0.16094 28 A1 -0.00959 0.06558 0.00177 0.18487 29 A2 -0.01191 0.03085 -0.00512 0.25984 30 A3 -0.01757 -0.00148 0.00341 0.32876 31 A4 0.01097 -0.01608 0.00040 0.33949 32 A5 -0.00537 0.01493 0.00065 0.34279 33 A6 -0.00896 -0.00386 0.00197 0.34774 34 A7 0.01416 -0.02361 0.00022 0.34934 35 A8 -0.00859 -0.00282 -0.00228 0.35433 36 A9 -0.00831 0.02221 0.00141 0.36020 37 A10 -0.01079 0.06666 0.00304 0.36093 38 A11 -0.01720 0.01322 -0.00021 0.37223 39 A12 -0.01659 0.01099 0.00150 0.37384 40 A13 -0.00972 0.08068 0.00337 0.38226 41 A14 -0.01993 0.03837 -0.00217 0.43299 42 A15 -0.01653 -0.01159 0.00335 0.50957 43 A16 -0.01516 0.03064 0.000001000.00000 44 A17 -0.00289 0.06018 0.000001000.00000 45 A18 -0.02113 -0.00002 0.000001000.00000 46 A19 0.02976 -0.03531 0.000001000.00000 47 A20 0.09421 -0.07659 0.000001000.00000 48 A21 -0.02557 -0.13188 0.000001000.00000 49 A22 0.03414 -0.04704 0.000001000.00000 50 A23 0.08720 -0.04921 0.000001000.00000 51 A24 -0.01781 -0.11912 0.000001000.00000 52 A25 0.05066 -0.04259 0.000001000.00000 53 A26 0.03138 -0.11581 0.000001000.00000 54 A27 0.02157 -0.09959 0.000001000.00000 55 A28 0.01175 -0.02259 0.000001000.00000 56 A29 0.04517 -0.10335 0.000001000.00000 57 A30 0.04304 -0.11711 0.000001000.00000 58 D1 0.18454 -0.15594 0.000001000.00000 59 D2 0.15944 -0.19235 0.000001000.00000 60 D3 0.06954 0.11309 0.000001000.00000 61 D4 0.04443 0.07668 0.000001000.00000 62 D5 0.00975 -0.01966 0.000001000.00000 63 D6 -0.01039 -0.04711 0.000001000.00000 64 D7 0.03429 0.01464 0.000001000.00000 65 D8 0.01414 -0.01280 0.000001000.00000 66 D9 -0.22173 0.19208 0.000001000.00000 67 D10 -0.10242 -0.04490 0.000001000.00000 68 D11 -0.20143 0.22207 0.000001000.00000 69 D12 -0.08212 -0.01491 0.000001000.00000 70 D13 -0.16414 0.31775 0.000001000.00000 71 D14 -0.04602 0.05519 0.000001000.00000 72 D15 -0.04344 0.04987 0.000001000.00000 73 D16 0.07468 -0.21269 0.000001000.00000 74 D17 0.05385 -0.05640 0.000001000.00000 75 D18 0.02874 -0.09281 0.000001000.00000 76 D19 -0.01895 0.01883 0.000001000.00000 77 D20 -0.01454 0.00518 0.000001000.00000 78 D21 -0.03766 0.01027 0.000001000.00000 79 D22 -0.03226 -0.02792 0.000001000.00000 80 D23 -0.02786 -0.04157 0.000001000.00000 81 D24 -0.05098 -0.03647 0.000001000.00000 82 D25 -0.03018 0.00188 0.000001000.00000 83 D26 -0.02578 -0.01177 0.000001000.00000 84 D27 -0.04889 -0.00668 0.000001000.00000 85 D28 -0.09643 0.12130 0.000001000.00000 86 D29 -0.07613 0.15129 0.000001000.00000 87 D30 0.08404 -0.11464 0.000001000.00000 88 D31 0.10199 -0.09124 0.000001000.00000 89 D32 0.08594 -0.10505 0.000001000.00000 90 D33 0.10173 -0.06714 0.000001000.00000 91 D34 0.11968 -0.04374 0.000001000.00000 92 D35 0.10363 -0.05756 0.000001000.00000 93 D36 0.09818 -0.07970 0.000001000.00000 94 D37 0.11613 -0.05631 0.000001000.00000 95 D38 0.10008 -0.07012 0.000001000.00000 96 D39 -0.03638 0.05385 0.000001000.00000 97 D40 -0.09270 0.18189 0.000001000.00000 98 D41 0.02542 -0.08067 0.000001000.00000 99 D42 -0.10782 0.18971 0.000001000.00000 100 D43 0.01288 -0.07817 0.000001000.00000 RFO step: Lambda0=6.140362266D-05 Lambda=-5.10373805D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02617685 RMS(Int)= 0.00056271 Iteration 2 RMS(Cart)= 0.00049276 RMS(Int)= 0.00013624 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61804 -0.00326 0.00000 -0.01963 -0.01949 2.59856 R2 4.07065 -0.00085 0.00000 -0.02108 -0.02097 4.04968 R3 4.51892 0.00034 0.00000 0.00464 0.00472 4.52365 R4 4.56869 -0.00041 0.00000 0.00056 0.00063 4.56933 R5 2.07662 0.00092 0.00000 0.00076 0.00078 2.07740 R6 2.07578 0.00076 0.00000 -0.00059 -0.00059 2.07518 R7 2.62988 0.00205 0.00000 0.00656 0.00658 2.63646 R8 2.08452 -0.00011 0.00000 -0.00212 -0.00212 2.08240 R9 5.31001 -0.00127 0.00000 -0.04320 -0.04332 5.26668 R10 2.60324 0.00794 0.00000 0.02617 0.02627 2.62951 R11 2.08253 0.00076 0.00000 0.00034 0.00034 2.08287 R12 5.27825 0.00127 0.00000 -0.03065 -0.03096 5.24729 R13 3.96180 -0.00082 0.00000 -0.00156 -0.00128 3.96052 R14 4.51765 -0.00013 0.00000 0.00405 0.00439 4.52204 R15 4.45696 -0.00062 0.00000 0.01100 0.01107 4.46803 R16 2.07815 0.00091 0.00000 0.00207 0.00221 2.08036 R17 2.07802 0.00041 0.00000 0.00076 0.00081 2.07883 R18 2.61532 0.00000 0.00000 -0.00042 -0.00020 2.61512 R19 2.07700 -0.00031 0.00000 0.00012 0.00004 2.07704 R20 2.08256 0.00013 0.00000 -0.00042 -0.00045 2.08211 R21 5.70918 -0.00166 0.00000 -0.10403 -0.10423 5.60495 R22 4.57124 -0.00126 0.00000 -0.05403 -0.05423 4.51701 R23 4.71797 0.00166 0.00000 0.05351 0.05342 4.77139 R24 2.08046 -0.00061 0.00000 -0.00070 -0.00074 2.07972 R25 2.07522 0.00029 0.00000 0.00083 0.00083 2.07605 R26 4.60609 -0.00152 0.00000 -0.05817 -0.05813 4.54796 R27 5.65490 -0.00082 0.00000 -0.08864 -0.08883 5.56608 A1 2.13168 0.00009 0.00000 -0.00943 -0.00948 2.12220 A2 2.08177 -0.00079 0.00000 0.00594 0.00586 2.08763 A3 2.00037 0.00036 0.00000 0.00461 0.00470 2.00507 A4 2.13273 -0.00015 0.00000 -0.01375 -0.01377 2.11897 A5 2.07960 -0.00032 0.00000 0.00435 0.00435 2.08396 A6 2.05955 0.00039 0.00000 0.00874 0.00873 2.06828 A7 2.12811 -0.00055 0.00000 -0.01021 -0.01037 2.11774 A8 2.06493 -0.00022 0.00000 0.00183 0.00189 2.06682 A9 2.07847 0.00073 0.00000 0.00777 0.00785 2.08632 A10 2.12524 -0.00029 0.00000 -0.00718 -0.00779 2.11745 A11 2.07112 0.00087 0.00000 0.01363 0.01371 2.08484 A12 2.00545 -0.00030 0.00000 -0.00117 -0.00090 2.00455 A13 2.11161 -0.00078 0.00000 -0.00862 -0.00861 2.10299 A14 2.07516 0.00008 0.00000 0.00779 0.00789 2.08305 A15 2.01229 0.00035 0.00000 -0.00133 -0.00140 2.01088 A16 2.08233 -0.00041 0.00000 0.00435 0.00434 2.08668 A17 2.11520 0.00000 0.00000 -0.00768 -0.00767 2.10754 A18 2.01986 -0.00009 0.00000 -0.00342 -0.00358 2.01628 A19 1.73096 0.00083 0.00000 -0.00016 -0.00040 1.73056 A20 1.59053 -0.00065 0.00000 -0.02164 -0.02161 1.56892 A21 1.73757 0.00072 0.00000 0.01864 0.01867 1.75624 A22 1.75549 -0.00132 0.00000 -0.01347 -0.01356 1.74193 A23 1.62437 -0.00055 0.00000 -0.02985 -0.02991 1.59445 A24 1.70758 0.00126 0.00000 0.03152 0.03155 1.73914 A25 1.92596 0.00047 0.00000 -0.00421 -0.00433 1.92163 A26 1.59507 0.00041 0.00000 0.00295 0.00303 1.59809 A27 1.56059 0.00002 0.00000 0.00679 0.00671 1.56730 A28 1.92384 0.00046 0.00000 -0.00494 -0.00503 1.91881 A29 1.54258 0.00072 0.00000 0.01263 0.01267 1.55526 A30 1.57057 0.00012 0.00000 0.01026 0.01026 1.58084 D1 0.69030 -0.00001 0.00000 -0.05079 -0.05063 0.63967 D2 -2.61557 -0.00057 0.00000 -0.05464 -0.05458 -2.67015 D3 -2.86398 -0.00090 0.00000 -0.04645 -0.04638 -2.91036 D4 0.11334 -0.00146 0.00000 -0.05031 -0.05033 0.06301 D5 0.00653 -0.00024 0.00000 -0.00058 -0.00065 0.00587 D6 2.98292 -0.00045 0.00000 -0.00408 -0.00420 2.97872 D7 -2.97259 0.00038 0.00000 0.00359 0.00363 -2.96896 D8 0.00380 0.00017 0.00000 0.00010 0.00008 0.00388 D9 -0.72003 0.00143 0.00000 0.06275 0.06242 -0.65761 D10 2.86557 0.00078 0.00000 0.04924 0.04928 2.91485 D11 2.58800 0.00173 0.00000 0.06684 0.06658 2.65458 D12 -0.10958 0.00108 0.00000 0.05332 0.05344 -0.05614 D13 2.72658 -0.00060 0.00000 -0.01181 -0.01175 2.71483 D14 -0.01707 0.00086 0.00000 0.00844 0.00846 -0.00862 D15 0.03419 0.00020 0.00000 -0.00614 -0.00613 0.02806 D16 -2.70946 0.00167 0.00000 0.01410 0.01407 -2.69539 D17 -1.00590 0.00022 0.00000 -0.02232 -0.02225 -1.02815 D18 1.97141 -0.00035 0.00000 -0.02617 -0.02620 1.94522 D19 0.86123 0.00103 0.00000 0.02917 0.02920 0.89043 D20 2.96896 0.00097 0.00000 0.03815 0.03816 3.00713 D21 -1.29417 0.00087 0.00000 0.03423 0.03429 -1.25988 D22 -1.28252 0.00097 0.00000 0.04325 0.04316 -1.23937 D23 0.82520 0.00091 0.00000 0.05223 0.05212 0.87733 D24 2.84526 0.00081 0.00000 0.04831 0.04825 2.89351 D25 2.99007 0.00065 0.00000 0.04090 0.04095 3.03103 D26 -1.18538 0.00059 0.00000 0.04988 0.04992 -1.13547 D27 0.83467 0.00049 0.00000 0.04596 0.04605 0.88072 D28 1.03150 -0.00020 0.00000 0.01539 0.01534 1.04684 D29 -1.94365 0.00011 0.00000 0.01948 0.01950 -1.92415 D30 -0.89445 0.00040 0.00000 -0.01269 -0.01270 -0.90715 D31 1.26864 -0.00014 0.00000 -0.02200 -0.02199 1.24665 D32 -3.00237 0.00021 0.00000 -0.02317 -0.02321 -3.02558 D33 1.25436 -0.00029 0.00000 -0.03032 -0.03002 1.22434 D34 -2.86573 -0.00083 0.00000 -0.03962 -0.03931 -2.90504 D35 -0.85356 -0.00048 0.00000 -0.04080 -0.04053 -0.89409 D36 -3.01015 -0.00053 0.00000 -0.03288 -0.03292 -3.04307 D37 -0.84705 -0.00107 0.00000 -0.04218 -0.04221 -0.88926 D38 1.16512 -0.00072 0.00000 -0.04336 -0.04343 1.12169 D39 0.01393 0.00083 0.00000 -0.00111 -0.00096 0.01297 D40 -1.73011 -0.00017 0.00000 -0.01569 -0.01555 -1.74566 D41 1.80943 0.00130 0.00000 0.00455 0.00465 1.81408 D42 -1.81257 0.00039 0.00000 0.00277 0.00284 -1.80973 D43 1.77823 0.00119 0.00000 0.00844 0.00845 1.78669 Item Value Threshold Converged? Maximum Force 0.007935 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.119886 0.001800 NO RMS Displacement 0.026215 0.001200 NO Predicted change in Energy=-1.776751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507375 2.006334 1.061522 2 6 0 -1.864266 1.935451 1.272975 3 6 0 -2.608342 0.831314 0.856210 4 6 0 -2.006140 -0.247010 0.215291 5 6 0 -0.655713 -0.838733 1.704810 6 6 0 0.095605 0.245365 2.123525 7 1 0 -3.657288 0.751223 1.185087 8 1 0 -2.351091 2.684454 1.918198 9 1 0 1.116204 0.381209 1.734793 10 1 0 -0.115166 0.738122 3.082525 11 1 0 -1.470677 -1.227848 2.331302 12 1 0 -0.211296 -1.566697 1.007289 13 1 0 -0.045684 1.609809 0.146047 14 1 0 0.084004 2.770181 1.583746 15 1 0 -1.187090 -0.099714 -0.505398 16 1 0 -2.567302 -1.185128 0.092042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375096 0.000000 3 C 2.415965 1.395156 0.000000 4 C 2.835483 2.429395 1.391476 0.000000 5 C 2.920656 3.056662 2.705908 2.095819 0.000000 6 C 2.142999 2.724137 3.043148 2.881167 1.383860 7 H 3.393011 2.150592 1.102209 2.159460 3.436209 8 H 2.143135 1.101961 2.151308 3.407693 3.915698 9 H 2.393812 3.392956 3.853148 3.528822 2.151476 10 H 2.417983 2.787009 3.343814 3.573136 2.162582 11 H 3.605582 3.358783 2.776747 2.392962 1.099122 12 H 3.585687 3.881745 3.393982 2.364381 1.101805 13 H 1.099311 2.164082 2.770848 2.701103 2.966013 14 H 1.098140 2.142221 3.396652 3.917246 3.685933 15 H 2.711584 2.786229 2.177325 1.100878 2.390300 16 H 3.920283 3.409820 2.156774 1.100072 2.524913 6 7 8 9 10 6 C 0.000000 7 H 3.901380 0.000000 8 H 3.460872 2.445605 0.000000 9 H 1.100540 4.819265 4.166619 0.000000 10 H 1.098597 4.018342 3.184844 1.860118 0.000000 11 H 2.160270 3.164143 4.031363 3.104327 2.503354 12 H 2.150288 4.156830 4.845696 2.466954 3.102908 13 H 2.406675 3.854927 3.100046 2.320249 3.063913 14 H 2.581897 4.269940 2.459450 2.606806 2.532839 15 H 2.945440 3.111867 3.870440 3.248832 3.837210 16 H 3.642020 2.476343 4.284304 4.326692 4.319126 11 12 13 14 15 11 H 0.000000 12 H 1.858460 0.000000 13 H 3.854639 3.295353 0.000000 14 H 4.354321 4.384977 1.852097 0.000000 15 H 3.065938 2.322162 2.156306 3.770477 0.000000 16 H 2.493732 2.556177 3.764724 4.989898 1.854736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.612353 -1.347038 0.505061 2 6 0 -1.353584 -0.500940 -0.285878 3 6 0 -1.131501 0.876426 -0.284608 4 6 0 -0.145537 1.449744 0.512504 5 6 0 1.543829 0.472179 -0.250954 6 6 0 1.341419 -0.896799 -0.251579 7 1 0 -1.640414 1.490532 -1.045361 8 1 0 -2.026189 -0.924452 -1.049133 9 1 0 1.775423 -1.510136 0.552564 10 1 0 1.115226 -1.430790 -1.184642 11 1 0 1.488900 1.044517 -1.187694 12 1 0 2.160068 0.926620 0.541325 13 1 0 -0.286798 -1.055001 1.513631 14 1 0 -0.653329 -2.430078 0.328271 15 1 0 0.062019 1.072870 1.525824 16 1 0 0.151465 2.494482 0.337942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734032 3.8498043 2.4468407 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8932244120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 8.823940 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.444588 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.084947 Diff=-0.360D+00 RMSDP= 0.246D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 3.039070 Diff=-0.459D-01 RMSDP= 0.268D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.050994 Diff= 0.119D-01 RMSDP= 0.148D-03. It= 6 PL= 0.244D-03 DiagD=F ESCF= 3.050865 Diff=-0.129D-03 RMSDP= 0.170D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.050750 Diff=-0.115D-03 RMSDP= 0.468D-04. It= 8 PL= 0.338D-04 DiagD=F ESCF= 3.050781 Diff= 0.310D-04 RMSDP= 0.354D-04. 3-point extrapolation. It= 9 PL= 0.207D-04 DiagD=F ESCF= 3.050775 Diff=-0.618D-05 RMSDP= 0.708D-04. It= 10 PL= 0.689D-04 DiagD=F ESCF= 3.050770 Diff=-0.528D-05 RMSDP= 0.440D-04. It= 11 PL= 0.250D-04 DiagD=F ESCF= 3.050779 Diff= 0.977D-05 RMSDP= 0.332D-04. It= 12 PL= 0.161D-04 DiagD=F ESCF= 3.050774 Diff=-0.544D-05 RMSDP= 0.738D-04. It= 13 PL= 0.348D-05 DiagD=F ESCF= 3.050757 Diff=-0.168D-04 RMSDP= 0.734D-05. 4-point extrapolation. It= 14 PL= 0.259D-05 DiagD=F ESCF= 3.050767 Diff= 0.978D-05 RMSDP= 0.562D-05. It= 15 PL= 0.392D-05 DiagD=F ESCF= 3.050767 Diff= 0.211D-06 RMSDP= 0.254D-04. It= 16 PL= 0.171D-05 DiagD=F ESCF= 3.050765 Diff=-0.238D-05 RMSDP= 0.310D-05. It= 17 PL= 0.109D-05 DiagD=F ESCF= 3.050767 Diff= 0.186D-05 RMSDP= 0.233D-05. 3-point extrapolation. It= 18 PL= 0.857D-06 DiagD=F ESCF= 3.050767 Diff=-0.268D-07 RMSDP= 0.549D-05. It= 19 PL= 0.333D-05 DiagD=F ESCF= 3.050767 Diff=-0.147D-07 RMSDP= 0.274D-05. It= 20 PL= 0.103D-05 DiagD=F ESCF= 3.050767 Diff= 0.286D-07 RMSDP= 0.208D-05. It= 21 PL= 0.790D-06 DiagD=F ESCF= 3.050767 Diff=-0.213D-07 RMSDP= 0.598D-05. It= 22 PL= 0.273D-06 DiagD=F ESCF= 3.050767 Diff=-0.103D-06 RMSDP= 0.136D-06. It= 23 PL= 0.153D-06 DiagD=F ESCF= 3.050767 Diff= 0.738D-07 RMSDP= 0.106D-06. It= 24 PL= 0.963D-07 DiagD=F ESCF= 3.050767 Diff=-0.481D-10 RMSDP= 0.182D-06. It= 25 PL= 0.301D-07 DiagD=F ESCF= 3.050767 Diff=-0.107D-09 RMSDP= 0.356D-07. Energy= 0.112115804601 NIter= 26. Dipole moment= 0.207481 -0.021914 0.053073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008764272 -0.000760995 0.001069686 2 6 -0.008168524 -0.001055069 0.000026214 3 6 0.001786969 -0.005442995 -0.004666462 4 6 -0.003516247 0.004898378 0.005663361 5 6 -0.000133759 0.000841340 -0.002880570 6 6 -0.000185109 0.002633060 -0.003202304 7 1 0.000739978 -0.000659234 0.000400453 8 1 -0.000571371 -0.000425002 0.000858735 9 1 0.000154651 -0.000131460 0.000972746 10 1 -0.000426778 -0.000359231 -0.000070956 11 1 0.000196935 0.000230359 0.000867557 12 1 0.000067339 -0.000405796 0.000894076 13 1 0.000395323 -0.001879013 0.000375839 14 1 0.000976981 0.001058339 -0.000522775 15 1 0.000455609 0.000462330 0.001671969 16 1 -0.000536269 0.000994989 -0.001457569 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764272 RMS 0.002557447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008046437 RMS 0.001261677 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- -0.04332 0.00113 0.01292 0.01451 0.01514 Eigenvalues --- 0.01685 0.02476 0.03282 0.03532 0.03706 Eigenvalues --- 0.04178 0.04468 0.04820 0.05125 0.06091 Eigenvalues --- 0.06207 0.06763 0.07674 0.07765 0.08039 Eigenvalues --- 0.08305 0.08587 0.08634 0.09682 0.14070 Eigenvalues --- 0.15719 0.16083 0.18504 0.27025 0.32892 Eigenvalues --- 0.34018 0.34210 0.34837 0.34877 0.35443 Eigenvalues --- 0.36028 0.36244 0.37225 0.37429 0.38337 Eigenvalues --- 0.43552 0.509631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.04941 0.36455 0.12829 0.10611 -0.03862 R6 R7 R8 R9 R10 1 -0.04472 0.04011 -0.00965 -0.00010 -0.02597 R11 R12 R13 R14 R15 1 -0.01039 -0.13780 0.30208 0.05447 0.08081 R16 R17 R18 R19 R20 1 -0.01890 -0.01361 -0.07433 -0.00722 -0.00191 R21 R22 R23 R24 R25 1 0.12564 0.18038 0.05139 0.00216 0.00193 R26 R27 A1 A2 A3 1 0.17253 0.00672 0.06627 0.03090 -0.00295 A4 A5 A6 A7 A8 1 -0.01500 0.01476 -0.00503 -0.02342 -0.00247 A9 A10 A11 A12 A13 1 0.02146 0.06665 0.01153 0.01025 0.08199 A14 A15 A16 A17 A18 1 0.03785 -0.01078 0.03153 0.06247 0.00273 A19 A20 A21 A22 A23 1 -0.03606 -0.07255 -0.13384 -0.04516 -0.04315 A24 A25 A26 A27 A28 1 -0.12555 -0.04240 -0.11570 -0.10055 -0.02194 A29 A30 D1 D2 D3 1 -0.10551 -0.11933 -0.14573 -0.18280 0.12262 D4 D5 D6 D7 D8 1 0.08555 -0.01979 -0.04775 0.01509 -0.01287 D9 D10 D11 D12 D13 1 0.18180 -0.05746 0.21240 -0.02686 0.31930 D14 D15 D16 D17 D18 1 0.05385 0.05092 -0.21453 -0.05090 -0.08797 D19 D20 D21 D22 D23 1 0.01317 -0.00091 0.00291 -0.03702 -0.05110 D24 D25 D26 D27 D28 1 -0.04728 -0.00741 -0.02149 -0.01768 0.11840 D29 D30 D31 D32 D33 1 0.14899 -0.11297 -0.08724 -0.10194 -0.06033 D34 D35 D36 D37 D38 1 -0.03460 -0.04930 -0.07195 -0.04622 -0.06092 D39 D40 D41 D42 D43 1 0.05488 0.18535 -0.08010 0.18884 -0.07955 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02132 -0.04941 -0.00212 -0.04332 2 R2 -0.35884 0.36455 -0.00368 0.00113 3 R3 -0.22534 0.12829 -0.00049 0.01292 4 R4 -0.22942 0.10611 0.00008 0.01451 5 R5 0.01096 -0.03862 -0.00100 0.01514 6 R6 0.00918 -0.04472 -0.00074 0.01685 7 R7 -0.06825 0.04011 -0.00012 0.02476 8 R8 0.01043 -0.00965 -0.00040 0.03282 9 R9 -0.11555 -0.00010 0.00045 0.03532 10 R10 0.01096 -0.02597 -0.00002 0.03706 11 R11 0.01051 -0.01039 0.00007 0.04178 12 R12 -0.06494 -0.13780 0.00041 0.04468 13 R13 -0.33979 0.30208 -0.00019 0.04820 14 R14 -0.23856 0.05447 -0.00004 0.05125 15 R15 -0.25235 0.08081 0.00030 0.06091 16 R16 0.01018 -0.01890 0.00009 0.06207 17 R17 0.01202 -0.01361 0.00008 0.06763 18 R18 0.00706 -0.07433 -0.00041 0.07674 19 R19 0.00868 -0.00722 0.00003 0.07765 20 R20 0.01293 -0.00191 -0.00052 0.08039 21 R21 -0.09666 0.12564 -0.00012 0.08305 22 R22 -0.14349 0.18038 0.00022 0.08587 23 R23 -0.32191 0.05139 -0.00009 0.08634 24 R24 0.00870 0.00216 0.00049 0.09682 25 R25 0.01328 0.00193 0.00064 0.14070 26 R26 -0.14308 0.17253 0.00048 0.15719 27 R27 0.03738 0.00672 0.00012 0.16083 28 A1 -0.00991 0.06627 -0.00239 0.18504 29 A2 -0.01108 0.03090 0.00917 0.27025 30 A3 -0.01797 -0.00295 0.00194 0.32892 31 A4 0.00952 -0.01500 -0.00007 0.34018 32 A5 -0.00518 0.01476 0.00110 0.34210 33 A6 -0.00806 -0.00503 0.00238 0.34837 34 A7 0.01331 -0.02342 -0.00234 0.34877 35 A8 -0.00885 -0.00247 0.00231 0.35443 36 A9 -0.00751 0.02146 0.00025 0.36028 37 A10 -0.00891 0.06665 -0.00355 0.36244 38 A11 -0.01554 0.01153 0.00041 0.37225 39 A12 -0.01803 0.01025 -0.00240 0.37429 40 A13 -0.01091 0.08199 -0.00181 0.38337 41 A14 -0.01945 0.03785 0.00150 0.43552 42 A15 -0.01757 -0.01078 -0.00134 0.50963 43 A16 -0.01503 0.03153 0.000001000.00000 44 A17 -0.00444 0.06247 0.000001000.00000 45 A18 -0.02360 0.00273 0.000001000.00000 46 A19 0.03110 -0.03606 0.000001000.00000 47 A20 0.09253 -0.07255 0.000001000.00000 48 A21 -0.02404 -0.13384 0.000001000.00000 49 A22 0.03188 -0.04516 0.000001000.00000 50 A23 0.08404 -0.04315 0.000001000.00000 51 A24 -0.01292 -0.12555 0.000001000.00000 52 A25 0.05102 -0.04240 0.000001000.00000 53 A26 0.03250 -0.11570 0.000001000.00000 54 A27 0.02292 -0.10055 0.000001000.00000 55 A28 0.01118 -0.02194 0.000001000.00000 56 A29 0.04806 -0.10551 0.000001000.00000 57 A30 0.04571 -0.11933 0.000001000.00000 58 D1 0.17813 -0.14573 0.000001000.00000 59 D2 0.15136 -0.18280 0.000001000.00000 60 D3 0.06272 0.12262 0.000001000.00000 61 D4 0.03595 0.08555 0.000001000.00000 62 D5 0.00907 -0.01979 0.000001000.00000 63 D6 -0.01243 -0.04775 0.000001000.00000 64 D7 0.03535 0.01509 0.000001000.00000 65 D8 0.01385 -0.01287 0.000001000.00000 66 D9 -0.21212 0.18180 0.000001000.00000 67 D10 -0.09390 -0.05746 0.000001000.00000 68 D11 -0.19029 0.21240 0.000001000.00000 69 D12 -0.07207 -0.02686 0.000001000.00000 70 D13 -0.16655 0.31930 0.000001000.00000 71 D14 -0.04306 0.05385 0.000001000.00000 72 D15 -0.04285 0.05092 0.000001000.00000 73 D16 0.08064 -0.21453 0.000001000.00000 74 D17 0.05007 -0.05090 0.000001000.00000 75 D18 0.02331 -0.08797 0.000001000.00000 76 D19 -0.01542 0.01317 0.000001000.00000 77 D20 -0.00949 -0.00091 0.000001000.00000 78 D21 -0.03348 0.00291 0.000001000.00000 79 D22 -0.02588 -0.03702 0.000001000.00000 80 D23 -0.01994 -0.05110 0.000001000.00000 81 D24 -0.04394 -0.04728 0.000001000.00000 82 D25 -0.02457 -0.00741 0.000001000.00000 83 D26 -0.01863 -0.02149 0.000001000.00000 84 D27 -0.04263 -0.01768 0.000001000.00000 85 D28 -0.09339 0.11840 0.000001000.00000 86 D29 -0.07156 0.14899 0.000001000.00000 87 D30 0.08026 -0.11297 0.000001000.00000 88 D31 0.09708 -0.08724 0.000001000.00000 89 D32 0.08045 -0.10194 0.000001000.00000 90 D33 0.09389 -0.06033 0.000001000.00000 91 D34 0.11070 -0.03460 0.000001000.00000 92 D35 0.09408 -0.04930 0.000001000.00000 93 D36 0.09088 -0.07195 0.000001000.00000 94 D37 0.10770 -0.04622 0.000001000.00000 95 D38 0.09107 -0.06092 0.000001000.00000 96 D39 -0.03518 0.05488 0.000001000.00000 97 D40 -0.09505 0.18535 0.000001000.00000 98 D41 0.02844 -0.08010 0.000001000.00000 99 D42 -0.10668 0.18884 0.000001000.00000 100 D43 0.01702 -0.07955 0.000001000.00000 RFO step: Lambda0=1.038576359D-04 Lambda=-3.51348861D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02605273 RMS(Int)= 0.00051422 Iteration 2 RMS(Cart)= 0.00046424 RMS(Int)= 0.00012455 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59856 0.00805 0.00000 0.03561 0.03568 2.63423 R2 4.04968 -0.00154 0.00000 -0.01606 -0.01586 4.03382 R3 4.52365 -0.00124 0.00000 0.00488 0.00492 4.52857 R4 4.56933 -0.00050 0.00000 -0.00151 -0.00122 4.56810 R5 2.07740 0.00095 0.00000 0.00165 0.00170 2.07910 R6 2.07518 0.00101 0.00000 0.00033 0.00033 2.07552 R7 2.63646 -0.00020 0.00000 0.00591 0.00591 2.64238 R8 2.08240 0.00047 0.00000 -0.00008 -0.00008 2.08232 R9 5.26668 0.00134 0.00000 -0.03405 -0.03444 5.23224 R10 2.62951 -0.00706 0.00000 -0.02547 -0.02535 2.60416 R11 2.08287 -0.00054 0.00000 -0.00258 -0.00258 2.08029 R12 5.24729 -0.00160 0.00000 -0.04841 -0.04840 5.19889 R13 3.96052 0.00007 0.00000 0.01019 0.01036 3.97088 R14 4.52204 0.00024 0.00000 0.00546 0.00550 4.52755 R15 4.46803 0.00106 0.00000 0.02077 0.02086 4.48890 R16 2.08036 -0.00006 0.00000 -0.00121 -0.00111 2.07924 R17 2.07883 -0.00071 0.00000 -0.00285 -0.00282 2.07602 R18 2.61512 0.00047 0.00000 -0.00101 -0.00086 2.61426 R19 2.07704 0.00057 0.00000 0.00106 0.00104 2.07808 R20 2.08211 -0.00076 0.00000 -0.00132 -0.00137 2.08074 R21 5.60495 -0.00022 0.00000 -0.10119 -0.10137 5.50359 R22 4.51701 -0.00089 0.00000 -0.04728 -0.04745 4.46956 R23 4.77139 0.00053 0.00000 0.05281 0.05276 4.82415 R24 2.07972 0.00034 0.00000 -0.00007 -0.00010 2.07962 R25 2.07605 -0.00025 0.00000 0.00089 0.00085 2.07690 R26 4.54796 -0.00080 0.00000 -0.06199 -0.06203 4.48593 R27 5.56608 -0.00085 0.00000 -0.08153 -0.08162 5.48446 A1 2.12220 -0.00047 0.00000 -0.00681 -0.00726 2.11494 A2 2.08763 0.00090 0.00000 0.01621 0.01630 2.10392 A3 2.00507 -0.00024 0.00000 -0.00198 -0.00190 2.00317 A4 2.11897 -0.00028 0.00000 -0.00956 -0.00981 2.10916 A5 2.08396 0.00072 0.00000 0.00884 0.00894 2.09289 A6 2.06828 -0.00044 0.00000 -0.00019 -0.00007 2.06821 A7 2.11774 0.00043 0.00000 -0.01183 -0.01183 2.10591 A8 2.06682 0.00016 0.00000 0.00670 0.00666 2.07348 A9 2.08632 -0.00066 0.00000 0.00398 0.00399 2.09031 A10 2.11745 0.00015 0.00000 -0.00581 -0.00606 2.11139 A11 2.08484 -0.00083 0.00000 0.00755 0.00743 2.09227 A12 2.00455 0.00017 0.00000 0.00169 0.00192 2.00647 A13 2.10299 0.00002 0.00000 -0.00790 -0.00787 2.09513 A14 2.08305 -0.00026 0.00000 0.00893 0.00894 2.09199 A15 2.01088 -0.00009 0.00000 -0.00194 -0.00195 2.00893 A16 2.08668 0.00040 0.00000 0.01038 0.01048 2.09716 A17 2.10754 -0.00085 0.00000 -0.01188 -0.01190 2.09564 A18 2.01628 0.00023 0.00000 -0.00247 -0.00259 2.01369 A19 1.73056 -0.00124 0.00000 -0.01076 -0.01084 1.71972 A20 1.56892 0.00007 0.00000 -0.02619 -0.02620 1.54272 A21 1.75624 0.00067 0.00000 0.01666 0.01661 1.77285 A22 1.74193 0.00124 0.00000 -0.00483 -0.00500 1.73693 A23 1.59445 -0.00051 0.00000 -0.03057 -0.03057 1.56388 A24 1.73914 0.00052 0.00000 0.02660 0.02666 1.76580 A25 1.92163 0.00009 0.00000 -0.00218 -0.00228 1.91936 A26 1.59809 -0.00005 0.00000 -0.00226 -0.00231 1.59579 A27 1.56730 0.00073 0.00000 0.00670 0.00669 1.57399 A28 1.91881 0.00010 0.00000 -0.00661 -0.00674 1.91207 A29 1.55526 -0.00001 0.00000 0.01030 0.01026 1.56552 A30 1.58084 0.00054 0.00000 0.00673 0.00681 1.58765 D1 0.63967 -0.00091 0.00000 -0.06167 -0.06146 0.57821 D2 -2.67015 -0.00094 0.00000 -0.06796 -0.06787 -2.73801 D3 -2.91036 -0.00043 0.00000 -0.04081 -0.04078 -2.95115 D4 0.06301 -0.00046 0.00000 -0.04710 -0.04720 0.01581 D5 0.00587 0.00031 0.00000 0.00040 0.00026 0.00613 D6 2.97872 -0.00023 0.00000 -0.00695 -0.00712 2.97160 D7 -2.96896 0.00023 0.00000 0.00578 0.00573 -2.96324 D8 0.00388 -0.00031 0.00000 -0.00157 -0.00166 0.00222 D9 -0.65761 -0.00065 0.00000 0.05500 0.05477 -0.60284 D10 2.91485 0.00069 0.00000 0.04533 0.04532 2.96017 D11 2.65458 -0.00019 0.00000 0.06219 0.06199 2.71657 D12 -0.05614 0.00115 0.00000 0.05253 0.05254 -0.00360 D13 2.71483 -0.00147 0.00000 -0.01235 -0.01231 2.70252 D14 -0.00862 -0.00092 0.00000 -0.00098 -0.00093 -0.00954 D15 0.02806 -0.00062 0.00000 -0.00964 -0.00966 0.01840 D16 -2.69539 -0.00007 0.00000 0.00173 0.00172 -2.69367 D17 -1.02815 -0.00011 0.00000 -0.02204 -0.02206 -1.05022 D18 1.94522 -0.00014 0.00000 -0.02833 -0.02848 1.91674 D19 0.89043 -0.00096 0.00000 0.01773 0.01767 0.90811 D20 3.00713 -0.00051 0.00000 0.03190 0.03188 3.03900 D21 -1.25988 -0.00029 0.00000 0.02939 0.02936 -1.23052 D22 -1.23937 -0.00037 0.00000 0.03067 0.03045 -1.20892 D23 0.87733 0.00008 0.00000 0.04484 0.04465 0.92197 D24 2.89351 0.00030 0.00000 0.04233 0.04213 2.93564 D25 3.03103 -0.00020 0.00000 0.03665 0.03663 3.06765 D26 -1.13547 0.00025 0.00000 0.05083 0.05083 -1.08463 D27 0.88072 0.00047 0.00000 0.04832 0.04831 0.92903 D28 1.04684 -0.00043 0.00000 0.01381 0.01371 1.06056 D29 -1.92415 0.00002 0.00000 0.02100 0.02093 -1.90322 D30 -0.90715 -0.00070 0.00000 -0.02120 -0.02131 -0.92846 D31 1.24665 -0.00067 0.00000 -0.03151 -0.03160 1.21505 D32 -3.02558 -0.00075 0.00000 -0.03329 -0.03339 -3.05897 D33 1.22434 -0.00049 0.00000 -0.03450 -0.03435 1.18999 D34 -2.90504 -0.00046 0.00000 -0.04481 -0.04465 -2.94969 D35 -0.89409 -0.00054 0.00000 -0.04659 -0.04643 -0.94052 D36 -3.04307 -0.00036 0.00000 -0.03602 -0.03615 -3.07921 D37 -0.88926 -0.00034 0.00000 -0.04634 -0.04644 -0.93570 D38 1.12169 -0.00042 0.00000 -0.04811 -0.04823 1.07347 D39 0.01297 -0.00123 0.00000 -0.00745 -0.00753 0.00544 D40 -1.74566 -0.00147 0.00000 -0.02095 -0.02094 -1.76660 D41 1.81408 -0.00092 0.00000 -0.00958 -0.00956 1.80452 D42 -1.80973 -0.00123 0.00000 0.00115 0.00110 -1.80863 D43 1.78669 -0.00038 0.00000 0.00386 0.00375 1.79044 Item Value Threshold Converged? Maximum Force 0.008046 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.104450 0.001800 NO RMS Displacement 0.026092 0.001200 NO Predicted change in Energy=-1.197047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501403 1.997487 1.047008 2 6 0 -1.873323 1.927151 1.283766 3 6 0 -2.617603 0.820562 0.863398 4 6 0 -2.008347 -0.229422 0.211177 5 6 0 -0.657303 -0.829221 1.704623 6 6 0 0.095538 0.253315 2.123147 7 1 0 -3.659118 0.720886 1.205687 8 1 0 -2.354933 2.663426 1.947221 9 1 0 1.124494 0.386159 1.756160 10 1 0 -0.130163 0.743981 3.080335 11 1 0 -1.476984 -1.205869 2.333538 12 1 0 -0.219084 -1.568464 1.016246 13 1 0 -0.055881 1.554815 0.143669 14 1 0 0.109082 2.773241 1.528474 15 1 0 -1.163949 -0.057646 -0.473015 16 1 0 -2.562637 -1.162071 0.038530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393975 0.000000 3 C 2.428409 1.398285 0.000000 4 C 2.815780 2.412361 1.378061 0.000000 5 C 2.906379 3.041942 2.696706 2.101300 0.000000 6 C 2.134607 2.717113 3.044647 2.883573 1.383407 7 H 3.409700 2.156440 1.100841 2.148762 3.415064 8 H 2.165510 1.101917 2.154024 3.391540 3.890937 9 H 2.396417 3.403634 3.871566 3.546915 2.157454 10 H 2.417336 2.768783 3.332871 3.564710 2.155325 11 H 3.587256 3.327900 2.751136 2.395874 1.099670 12 H 3.577241 3.876519 3.388761 2.375423 1.101081 13 H 1.100213 2.177510 2.760354 2.645786 2.912373 14 H 1.098315 2.169259 3.419078 3.903174 3.687291 15 H 2.640645 2.743886 2.161102 1.100289 2.365191 16 H 3.904935 3.401332 2.148083 1.098580 2.552832 6 7 8 9 10 6 C 0.000000 7 H 3.893302 0.000000 8 H 3.441569 2.454432 0.000000 9 H 1.100490 4.826801 4.162796 0.000000 10 H 1.099047 3.996043 3.149257 1.858936 0.000000 11 H 2.155529 3.121881 3.986412 3.104127 2.484662 12 H 2.154784 4.136526 4.830886 2.484598 3.100931 13 H 2.373850 3.847939 3.125293 2.314988 3.047454 14 H 2.589179 4.302986 2.501756 2.604048 2.565816 15 H 2.902251 3.106449 3.831478 3.225392 3.786504 16 H 3.662627 2.471852 4.280265 4.352264 4.336189 11 12 13 14 15 11 H 0.000000 12 H 1.857161 0.000000 13 H 3.799531 3.246983 0.000000 14 H 4.358561 4.384116 1.851880 0.000000 15 H 3.048467 2.322335 2.051376 3.693303 0.000000 16 H 2.539217 2.571639 3.698155 4.984445 1.854121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.441091 1.404360 0.516507 2 6 0 1.282064 0.647683 -0.297969 3 6 0 1.223112 -0.749324 -0.288016 4 6 0 0.325698 -1.409046 0.523444 5 6 0 -1.471327 -0.644669 -0.252373 6 6 0 -1.433245 0.738203 -0.257863 7 1 0 1.781074 -1.309171 -1.054239 8 1 0 1.885077 1.142959 -1.075977 9 1 0 -1.953397 1.308734 0.526365 10 1 0 -1.258815 1.280588 -1.197702 11 1 0 -1.336036 -1.202862 -1.190131 12 1 0 -2.038103 -1.174419 0.528979 13 1 0 0.126861 1.039561 1.505774 14 1 0 0.362030 2.491336 0.380384 15 1 0 0.058728 -1.010668 1.513726 16 1 0 0.168227 -2.489300 0.400433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3814199 3.8585297 2.4654359 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0531439526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.533070 Diff= 0.962D+02 RMSDP= 0.243D+00. It= 2 PL= 0.453D-01 DiagD=T ESCF= 19.922187 Diff=-0.806D+02 RMSDP= 0.456D-01. It= 3 PL= 0.256D-01 DiagD=F ESCF= 5.994439 Diff=-0.139D+02 RMSDP= 0.403D-01. It= 4 PL= 0.720D-02 DiagD=F ESCF= -0.452562 Diff=-0.645D+01 RMSDP= 0.640D-02. It= 5 PL= 0.465D-02 DiagD=F ESCF= 3.108411 Diff= 0.356D+01 RMSDP= 0.301D-02. It= 6 PL= 0.154D-02 DiagD=F ESCF= 3.057887 Diff=-0.505D-01 RMSDP= 0.161D-02. It= 7 PL= 0.550D-03 DiagD=F ESCF= 3.046640 Diff=-0.112D-01 RMSDP= 0.573D-03. It= 8 PL= 0.262D-03 DiagD=F ESCF= 3.047974 Diff= 0.133D-02 RMSDP= 0.399D-03. It= 9 PL= 0.167D-03 DiagD=F ESCF= 3.047231 Diff=-0.744D-03 RMSDP= 0.774D-03. It= 10 PL= 0.100D-03 DiagD=F ESCF= 3.045376 Diff=-0.185D-02 RMSDP= 0.130D-03. 4-point extrapolation. It= 11 PL= 0.526D-04 DiagD=F ESCF= 3.046365 Diff= 0.989D-03 RMSDP= 0.664D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.046468 Diff= 0.103D-03 RMSDP= 0.786D-04. It= 13 PL= 0.128D-04 DiagD=F ESCF= 3.046321 Diff=-0.147D-03 RMSDP= 0.306D-04. It= 14 PL= 0.912D-05 DiagD=F ESCF= 3.046323 Diff= 0.206D-05 RMSDP= 0.212D-04. 3-point extrapolation. It= 15 PL= 0.636D-05 DiagD=F ESCF= 3.046321 Diff=-0.214D-05 RMSDP= 0.484D-04. It= 16 PL= 0.231D-04 DiagD=F ESCF= 3.046320 Diff=-0.150D-05 RMSDP= 0.229D-04. It= 17 PL= 0.966D-05 DiagD=F ESCF= 3.046323 Diff= 0.292D-05 RMSDP= 0.198D-04. It= 18 PL= 0.491D-05 DiagD=F ESCF= 3.046321 Diff=-0.180D-05 RMSDP= 0.399D-04. It= 19 PL= 0.543D-05 DiagD=F ESCF= 3.046316 Diff=-0.485D-05 RMSDP= 0.610D-05. 4-point extrapolation. It= 20 PL= 0.275D-05 DiagD=F ESCF= 3.046319 Diff= 0.272D-05 RMSDP= 0.296D-05. It= 21 PL= 0.848D-06 DiagD=F ESCF= 3.046319 Diff= 0.276D-06 RMSDP= 0.318D-05. It= 22 PL= 0.741D-06 DiagD=F ESCF= 3.046319 Diff=-0.354D-06 RMSDP= 0.147D-05. It= 23 PL= 0.463D-06 DiagD=F ESCF= 3.046319 Diff=-0.266D-08 RMSDP= 0.105D-05. 3-point extrapolation. It= 24 PL= 0.309D-06 DiagD=F ESCF= 3.046319 Diff=-0.520D-08 RMSDP= 0.241D-05. It= 25 PL= 0.113D-05 DiagD=F ESCF= 3.046319 Diff=-0.356D-08 RMSDP= 0.113D-05. It= 26 PL= 0.473D-06 DiagD=F ESCF= 3.046319 Diff= 0.696D-08 RMSDP= 0.972D-06. It= 27 PL= 0.255D-06 DiagD=F ESCF= 3.046319 Diff=-0.437D-08 RMSDP= 0.195D-05. It= 28 PL= 0.274D-06 DiagD=F ESCF= 3.046319 Diff=-0.116D-07 RMSDP= 0.302D-06. 4-point extrapolation. It= 29 PL= 0.126D-06 DiagD=F ESCF= 3.046319 Diff= 0.646D-08 RMSDP= 0.148D-06. It= 30 PL= 0.468D-07 DiagD=F ESCF= 3.046319 Diff= 0.662D-09 RMSDP= 0.161D-06. It= 31 PL= 0.436D-07 DiagD=F ESCF= 3.046319 Diff=-0.869D-09 RMSDP= 0.733D-07. Energy= 0.111952337317 NIter= 32. Dipole moment= -0.215379 0.005685 0.052067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012829256 -0.003129793 0.004516265 2 6 0.011887363 0.001058013 -0.002505507 3 6 -0.000011030 0.006492530 0.003095162 4 6 0.001449217 -0.005291521 -0.002447799 5 6 0.000717776 -0.000744161 -0.000535057 6 6 -0.000241770 0.001698063 -0.001352050 7 1 -0.000420721 0.000453920 0.000361559 8 1 0.000986515 -0.000152650 -0.000561976 9 1 -0.000311941 -0.000346727 0.000340631 10 1 -0.000008421 0.000198004 -0.000015113 11 1 0.000037618 0.000063949 0.000338464 12 1 0.000173975 0.000044674 0.000356569 13 1 -0.000365081 0.000775660 -0.000223593 14 1 -0.001259922 0.000116935 0.000093216 15 1 0.000297036 -0.000704939 -0.000873996 16 1 -0.000101358 -0.000531955 -0.000586775 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829256 RMS 0.003042404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012680760 RMS 0.001588539 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- -0.04364 -0.00348 0.01295 0.01458 0.01528 Eigenvalues --- 0.01692 0.02472 0.03270 0.03515 0.03707 Eigenvalues --- 0.04154 0.04427 0.04774 0.05129 0.06089 Eigenvalues --- 0.06212 0.06723 0.07630 0.07751 0.08052 Eigenvalues --- 0.08373 0.08593 0.08633 0.09772 0.14135 Eigenvalues --- 0.15692 0.16069 0.18572 0.29123 0.32857 Eigenvalues --- 0.33997 0.34295 0.34805 0.34987 0.35500 Eigenvalues --- 0.36051 0.36428 0.37232 0.37515 0.38425 Eigenvalues --- 0.43751 0.509511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06217 0.35903 0.13094 0.10543 -0.03887 R6 R7 R8 R9 R10 1 -0.04536 0.03978 -0.01058 -0.01308 -0.02094 R11 R12 R13 R14 R15 1 -0.01036 -0.14709 0.30051 0.05492 0.08414 R16 R17 R18 R19 R20 1 -0.01851 -0.01385 -0.07402 -0.00696 -0.00205 R21 R22 R23 R24 R25 1 0.10415 0.16811 0.06448 0.00179 0.00255 R26 R27 A1 A2 A3 1 0.15736 -0.01069 0.06186 0.03095 -0.00394 A4 A5 A6 A7 A8 1 -0.01870 0.01545 -0.00252 -0.02669 -0.00191 A9 A10 A11 A12 A13 1 0.02368 0.06343 0.01624 0.00894 0.07845 A14 A15 A16 A17 A18 1 0.04144 -0.01071 0.03423 0.06035 0.00314 A19 A20 A21 A22 A23 1 -0.03495 -0.07694 -0.12839 -0.04963 -0.04840 A24 A25 A26 A27 A28 1 -0.11916 -0.04440 -0.11457 -0.09844 -0.02352 A29 A30 D1 D2 D3 1 -0.10192 -0.11755 -0.15567 -0.19460 0.11395 D4 D5 D6 D7 D8 1 0.07502 -0.02022 -0.04957 0.01638 -0.01297 D9 D10 D11 D12 D13 1 0.19443 -0.05088 0.22669 -0.01862 0.31686 D14 D15 D16 D17 D18 1 0.05623 0.04938 -0.21125 -0.05459 -0.09352 D19 D20 D21 D22 D23 1 0.01908 0.00868 0.00992 -0.02934 -0.03975 D24 D25 D26 D27 D28 1 -0.03851 -0.00067 -0.01107 -0.00983 0.12048 D29 D30 D31 D32 D33 1 0.15273 -0.11475 -0.09185 -0.10718 -0.06413 D34 D35 D36 D37 D38 1 -0.04123 -0.05656 -0.07567 -0.05278 -0.06810 D39 D40 D41 D42 D43 1 0.05513 0.18199 -0.07864 0.19000 -0.07748 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02744 -0.06217 -0.00061 -0.04364 2 R2 -0.37030 0.35903 -0.00180 -0.00348 3 R3 -0.23068 0.13094 -0.00023 0.01295 4 R4 -0.23579 0.10543 -0.00002 0.01458 5 R5 0.01123 -0.03887 -0.00037 0.01528 6 R6 0.00964 -0.04536 -0.00050 0.01692 7 R7 -0.06853 0.03978 0.00012 0.02472 8 R8 0.01086 -0.01058 -0.00057 0.03270 9 R9 -0.12416 -0.01308 -0.00026 0.03515 10 R10 0.00722 -0.02094 -0.00020 0.03707 11 R11 0.01050 -0.01036 0.00032 0.04154 12 R12 -0.07990 -0.14709 0.00052 0.04427 13 R13 -0.34573 0.30051 -0.00020 0.04774 14 R14 -0.24266 0.05492 0.00026 0.05129 15 R15 -0.25547 0.08414 0.00060 0.06089 16 R16 0.01058 -0.01851 0.00034 0.06212 17 R17 0.01237 -0.01385 -0.00001 0.06723 18 R18 0.00733 -0.07402 -0.00030 0.07630 19 R19 0.00953 -0.00696 0.00092 0.07751 20 R20 0.01339 -0.00205 -0.00022 0.08052 21 R21 -0.11702 0.10415 -0.00003 0.08373 22 R22 -0.15307 0.16811 0.00049 0.08593 23 R23 -0.32061 0.06448 0.00032 0.08633 24 R24 0.00940 0.00179 0.00034 0.09772 25 R25 0.01385 0.00255 -0.00076 0.14135 26 R26 -0.15553 0.15736 -0.00061 0.15692 27 R27 0.02014 -0.01069 0.00013 0.16069 28 A1 -0.00855 0.06186 0.00278 0.18572 29 A2 -0.00813 0.03095 -0.01336 0.29123 30 A3 -0.01902 -0.00394 -0.00095 0.32857 31 A4 0.00878 -0.01870 -0.00119 0.33997 32 A5 -0.00422 0.01545 0.00066 0.34295 33 A6 -0.00875 -0.00252 0.00005 0.34805 34 A7 0.01189 -0.02669 -0.00279 0.34987 35 A8 -0.00814 -0.00191 -0.00343 0.35500 36 A9 -0.00729 0.02368 -0.00009 0.36051 37 A10 -0.00792 0.06343 -0.00432 0.36428 38 A11 -0.01464 0.01624 -0.00102 0.37232 39 A12 -0.01886 0.00894 0.00327 0.37515 40 A13 -0.01178 0.07845 0.00237 0.38425 41 A14 -0.01850 0.04144 -0.00024 0.43751 42 A15 -0.01884 -0.01071 -0.00007 0.50951 43 A16 -0.01373 0.03423 0.000001000.00000 44 A17 -0.00634 0.06035 0.000001000.00000 45 A18 -0.02557 0.00314 0.000001000.00000 46 A19 0.02969 -0.03495 0.000001000.00000 47 A20 0.08974 -0.07694 0.000001000.00000 48 A21 -0.02242 -0.12839 0.000001000.00000 49 A22 0.03173 -0.04963 0.000001000.00000 50 A23 0.08019 -0.04840 0.000001000.00000 51 A24 -0.00865 -0.11916 0.000001000.00000 52 A25 0.05145 -0.04440 0.000001000.00000 53 A26 0.03290 -0.11457 0.000001000.00000 54 A27 0.02425 -0.09844 0.000001000.00000 55 A28 0.01016 -0.02352 0.000001000.00000 56 A29 0.05074 -0.10192 0.000001000.00000 57 A30 0.04774 -0.11755 0.000001000.00000 58 D1 0.16898 -0.15567 0.000001000.00000 59 D2 0.14008 -0.19460 0.000001000.00000 60 D3 0.05626 0.11395 0.000001000.00000 61 D4 0.02735 0.07502 0.000001000.00000 62 D5 0.00886 -0.02022 0.000001000.00000 63 D6 -0.01486 -0.04957 0.000001000.00000 64 D7 0.03695 0.01638 0.000001000.00000 65 D8 0.01323 -0.01297 0.000001000.00000 66 D9 -0.20341 0.19443 0.000001000.00000 67 D10 -0.08520 -0.05088 0.000001000.00000 68 D11 -0.17941 0.22669 0.000001000.00000 69 D12 -0.06120 -0.01862 0.000001000.00000 70 D13 -0.16948 0.31686 0.000001000.00000 71 D14 -0.04197 0.05623 0.000001000.00000 72 D15 -0.04307 0.04938 0.000001000.00000 73 D16 0.08444 -0.21125 0.000001000.00000 74 D17 0.04612 -0.05459 0.000001000.00000 75 D18 0.01721 -0.09352 0.000001000.00000 76 D19 -0.01343 0.01908 0.000001000.00000 77 D20 -0.00500 0.00868 0.000001000.00000 78 D21 -0.02965 0.00992 0.000001000.00000 79 D22 -0.02072 -0.02934 0.000001000.00000 80 D23 -0.01230 -0.03975 0.000001000.00000 81 D24 -0.03695 -0.03851 0.000001000.00000 82 D25 -0.01894 -0.00067 0.000001000.00000 83 D26 -0.01051 -0.01107 0.000001000.00000 84 D27 -0.03516 -0.00983 0.000001000.00000 85 D28 -0.09033 0.12048 0.000001000.00000 86 D29 -0.06633 0.15273 0.000001000.00000 87 D30 0.07523 -0.11475 0.000001000.00000 88 D31 0.09066 -0.09185 0.000001000.00000 89 D32 0.07302 -0.10718 0.000001000.00000 90 D33 0.08556 -0.06413 0.000001000.00000 91 D34 0.10099 -0.04123 0.000001000.00000 92 D35 0.08335 -0.05656 0.000001000.00000 93 D36 0.08279 -0.07567 0.000001000.00000 94 D37 0.09822 -0.05278 0.000001000.00000 95 D38 0.08058 -0.06810 0.000001000.00000 96 D39 -0.03491 0.05513 0.000001000.00000 97 D40 -0.09863 0.18199 0.000001000.00000 98 D41 0.02889 -0.07864 0.000001000.00000 99 D42 -0.10577 0.19000 0.000001000.00000 100 D43 0.02064 -0.07748 0.000001000.00000 RFO step: Lambda0=8.475253574D-06 Lambda=-4.40619165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.153 Iteration 1 RMS(Cart)= 0.02544208 RMS(Int)= 0.00047536 Iteration 2 RMS(Cart)= 0.00041516 RMS(Int)= 0.00011474 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63423 -0.01268 0.00000 -0.04162 -0.04156 2.59267 R2 4.03382 -0.00018 0.00000 -0.03118 -0.03108 4.00275 R3 4.52857 0.00099 0.00000 0.00153 0.00153 4.53010 R4 4.56810 -0.00001 0.00000 -0.01234 -0.01240 4.55570 R5 2.07910 -0.00006 0.00000 -0.00014 -0.00015 2.07895 R6 2.07552 -0.00058 0.00000 -0.00206 -0.00206 2.07345 R7 2.64238 -0.00112 0.00000 -0.00007 -0.00009 2.64229 R8 2.08232 -0.00087 0.00000 -0.00339 -0.00339 2.07893 R9 5.23224 -0.00234 0.00000 -0.06682 -0.06679 5.16545 R10 2.60416 0.00579 0.00000 0.01362 0.01365 2.61781 R11 2.08029 0.00047 0.00000 -0.00048 -0.00048 2.07981 R12 5.19889 0.00158 0.00000 -0.04341 -0.04367 5.15522 R13 3.97088 -0.00056 0.00000 -0.00087 -0.00059 3.97029 R14 4.52755 0.00032 0.00000 -0.00034 -0.00011 4.52743 R15 4.48890 -0.00089 0.00000 0.01664 0.01667 4.50557 R16 2.07924 0.00048 0.00000 0.00161 0.00171 2.08096 R17 2.07602 0.00041 0.00000 0.00008 0.00015 2.07616 R18 2.61426 0.00028 0.00000 0.00150 0.00162 2.61588 R19 2.07808 -0.00040 0.00000 0.00088 0.00083 2.07890 R20 2.08074 0.00023 0.00000 -0.00095 -0.00097 2.07977 R21 5.50359 -0.00058 0.00000 -0.10776 -0.10784 5.39575 R22 4.46956 0.00017 0.00000 -0.05144 -0.05162 4.41794 R23 4.82415 0.00031 0.00000 0.04865 0.04855 4.87270 R24 2.07962 -0.00090 0.00000 -0.00110 -0.00110 2.07853 R25 2.07690 0.00066 0.00000 0.00168 0.00171 2.07860 R26 4.48593 -0.00024 0.00000 -0.06308 -0.06302 4.42291 R27 5.48446 0.00048 0.00000 -0.07859 -0.07869 5.40577 A1 2.11494 0.00029 0.00000 -0.01018 -0.01015 2.10478 A2 2.10392 -0.00127 0.00000 0.00507 0.00495 2.10887 A3 2.00317 0.00032 0.00000 0.00401 0.00411 2.00728 A4 2.10916 0.00093 0.00000 -0.01081 -0.01080 2.09835 A5 2.09289 -0.00120 0.00000 0.00213 0.00212 2.09501 A6 2.06821 0.00022 0.00000 0.00810 0.00810 2.07631 A7 2.10591 0.00011 0.00000 -0.00625 -0.00642 2.09950 A8 2.07348 -0.00059 0.00000 -0.00006 0.00001 2.07348 A9 2.09031 0.00051 0.00000 0.00590 0.00599 2.09630 A10 2.11139 -0.00060 0.00000 -0.00812 -0.00864 2.10275 A11 2.09227 0.00130 0.00000 0.01488 0.01493 2.10719 A12 2.00647 -0.00047 0.00000 -0.00246 -0.00220 2.00428 A13 2.09513 -0.00097 0.00000 -0.01505 -0.01508 2.08004 A14 2.09199 0.00077 0.00000 0.01330 0.01339 2.10538 A15 2.00893 0.00028 0.00000 0.00051 0.00046 2.00940 A16 2.09716 -0.00011 0.00000 0.00891 0.00886 2.10602 A17 2.09564 0.00020 0.00000 -0.01304 -0.01304 2.08260 A18 2.01369 -0.00030 0.00000 -0.00327 -0.00339 2.01029 A19 1.71972 0.00207 0.00000 0.00216 0.00195 1.72166 A20 1.54272 -0.00003 0.00000 -0.01894 -0.01892 1.52380 A21 1.77285 -0.00025 0.00000 0.01818 0.01818 1.79104 A22 1.73693 -0.00124 0.00000 -0.01380 -0.01385 1.72307 A23 1.56388 0.00024 0.00000 -0.02783 -0.02792 1.53597 A24 1.76580 0.00035 0.00000 0.02946 0.02946 1.79526 A25 1.91936 -0.00038 0.00000 -0.00597 -0.00607 1.91329 A26 1.59579 0.00055 0.00000 0.00001 0.00001 1.59579 A27 1.57399 -0.00027 0.00000 0.00970 0.00961 1.58360 A28 1.91207 -0.00027 0.00000 -0.00557 -0.00558 1.90649 A29 1.56552 0.00084 0.00000 0.01605 0.01607 1.58159 A30 1.58765 -0.00009 0.00000 0.00799 0.00790 1.59555 D1 0.57821 0.00164 0.00000 -0.04413 -0.04409 0.53412 D2 -2.73801 0.00130 0.00000 -0.04718 -0.04718 -2.78520 D3 -2.95115 -0.00028 0.00000 -0.04656 -0.04652 -2.99767 D4 0.01581 -0.00062 0.00000 -0.04960 -0.04961 -0.03380 D5 0.00613 -0.00040 0.00000 -0.00160 -0.00168 0.00445 D6 2.97160 -0.00014 0.00000 -0.00361 -0.00371 2.96789 D7 -2.96324 0.00007 0.00000 0.00195 0.00194 -2.96130 D8 0.00222 0.00034 0.00000 -0.00006 -0.00009 0.00213 D9 -0.60284 0.00058 0.00000 0.05480 0.05452 -0.54832 D10 2.96017 0.00005 0.00000 0.04350 0.04358 3.00375 D11 2.71657 0.00043 0.00000 0.05744 0.05720 2.77377 D12 -0.00360 -0.00010 0.00000 0.04614 0.04626 0.04265 D13 2.70252 0.00072 0.00000 -0.01184 -0.01189 2.69063 D14 -0.00954 0.00135 0.00000 0.00861 0.00860 -0.00095 D15 0.01840 0.00045 0.00000 -0.00891 -0.00892 0.00947 D16 -2.69367 0.00108 0.00000 0.01154 0.01156 -2.68211 D17 -1.05022 0.00035 0.00000 -0.02116 -0.02114 -1.07136 D18 1.91674 0.00001 0.00000 -0.02421 -0.02424 1.89250 D19 0.90811 0.00042 0.00000 0.02779 0.02783 0.93593 D20 3.03900 0.00059 0.00000 0.04290 0.04290 3.08191 D21 -1.23052 0.00031 0.00000 0.03991 0.04000 -1.19052 D22 -1.20892 0.00001 0.00000 0.04097 0.04092 -1.16800 D23 0.92197 0.00018 0.00000 0.05609 0.05600 0.97797 D24 2.93564 -0.00011 0.00000 0.05310 0.05310 2.98873 D25 3.06765 -0.00030 0.00000 0.03972 0.03979 3.10745 D26 -1.08463 -0.00013 0.00000 0.05484 0.05487 -1.02976 D27 0.92903 -0.00041 0.00000 0.05185 0.05197 0.98100 D28 1.06056 -0.00003 0.00000 0.01140 0.01138 1.07194 D29 -1.90322 -0.00018 0.00000 0.01404 0.01406 -1.88916 D30 -0.92846 0.00181 0.00000 -0.00412 -0.00414 -0.93260 D31 1.21505 0.00090 0.00000 -0.02219 -0.02219 1.19286 D32 -3.05897 0.00118 0.00000 -0.02140 -0.02142 -3.08039 D33 1.18999 0.00114 0.00000 -0.01904 -0.01879 1.17120 D34 -2.94969 0.00022 0.00000 -0.03710 -0.03684 -2.98653 D35 -0.94052 0.00050 0.00000 -0.03631 -0.03607 -0.97659 D36 -3.07921 0.00074 0.00000 -0.02501 -0.02506 -3.10427 D37 -0.93570 -0.00018 0.00000 -0.04307 -0.04311 -0.97881 D38 1.07347 0.00010 0.00000 -0.04229 -0.04235 1.03112 D39 0.00544 0.00148 0.00000 -0.00304 -0.00287 0.00257 D40 -1.76660 0.00066 0.00000 -0.02372 -0.02362 -1.79022 D41 1.80452 0.00129 0.00000 -0.00326 -0.00313 1.80139 D42 -1.80863 0.00154 0.00000 0.00884 0.00886 -1.79977 D43 1.79044 0.00127 0.00000 0.01177 0.01183 1.80226 Item Value Threshold Converged? Maximum Force 0.012681 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.106163 0.001800 NO RMS Displacement 0.025460 0.001200 NO Predicted change in Energy=-8.218057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517183 1.982251 1.039535 2 6 0 -1.863626 1.924036 1.296519 3 6 0 -2.613405 0.821166 0.876298 4 6 0 -2.002236 -0.223370 0.202182 5 6 0 -0.656531 -0.824860 1.699327 6 6 0 0.087742 0.263805 2.120101 7 1 0 -3.648921 0.716554 1.234143 8 1 0 -2.326985 2.656166 1.974424 9 1 0 1.124647 0.399929 1.779367 10 1 0 -0.157331 0.746172 3.077781 11 1 0 -1.479877 -1.188419 2.331912 12 1 0 -0.219114 -1.575929 1.024187 13 1 0 -0.097008 1.502705 0.142999 14 1 0 0.105277 2.772416 1.477807 15 1 0 -1.134182 -0.035982 -0.448968 16 1 0 -2.552883 -1.148311 -0.017648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371983 0.000000 3 C 2.401855 1.398240 0.000000 4 C 2.787707 2.414154 1.385286 0.000000 5 C 2.886973 3.029152 2.686287 2.100989 0.000000 6 C 2.118163 2.691188 3.025541 2.878153 1.384263 7 H 3.383437 2.156196 1.100587 2.158697 3.398051 8 H 2.145591 1.100123 2.157577 3.396768 3.870870 9 H 2.397228 3.389074 3.868593 3.557164 2.163125 10 H 2.410774 2.733441 3.299159 3.551445 2.148832 11 H 3.556707 3.302526 2.728027 2.395815 1.100108 12 H 3.570676 3.876640 3.391248 2.384246 1.100569 13 H 1.100132 2.151527 2.708223 2.571523 2.855308 14 H 1.097223 2.151556 3.400062 3.878604 3.683723 15 H 2.582556 2.724057 2.163131 1.101194 2.337873 16 H 3.880996 3.411953 2.163710 1.098659 2.578522 6 7 8 9 10 6 C 0.000000 7 H 3.866854 0.000000 8 H 3.402282 2.461225 0.000000 9 H 1.099910 4.815026 4.128246 0.000000 10 H 1.099950 3.948554 3.094006 1.857211 0.000000 11 H 2.147382 3.088490 3.953002 3.100275 2.459287 12 H 2.163287 4.130754 4.822520 2.505994 3.100519 13 H 2.340501 3.797988 3.107634 2.320831 3.031325 14 H 2.589591 4.287184 2.485164 2.599759 2.595100 15 H 2.860610 3.118186 3.813564 3.202780 3.742187 16 H 3.679259 2.499200 4.300398 4.376133 4.348496 11 12 13 14 15 11 H 0.000000 12 H 1.857372 0.000000 13 H 3.734410 3.204589 0.000000 14 H 4.350911 4.383960 1.853321 0.000000 15 H 3.030002 2.319261 1.947745 3.624337 0.000000 16 H 2.583289 2.591284 3.617321 4.967323 1.853652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.463478 -1.370849 0.526968 2 6 0 -1.279078 -0.637976 -0.297672 3 6 0 -1.205688 0.758334 -0.300446 4 6 0 -0.305787 1.412393 0.525025 5 6 0 1.476596 0.619072 -0.254660 6 6 0 1.408847 -0.763532 -0.255450 7 1 0 -1.744871 1.316100 -1.081132 8 1 0 -1.871278 -1.141871 -1.075914 9 1 0 1.933623 -1.351352 0.511936 10 1 0 1.216537 -1.292915 -1.200257 11 1 0 1.337532 1.163394 -1.200499 12 1 0 2.064059 1.151244 0.508841 13 1 0 -0.133098 -0.963333 1.493958 14 1 0 -0.415096 -2.463808 0.443315 15 1 0 -0.026286 0.981474 1.499097 16 1 0 -0.149596 2.496411 0.438067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4171474 3.8904571 2.4970402 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.5240303943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 101.559045 Diff= 0.972D+02 RMSDP= 0.243D+00. It= 2 PL= 0.485D-01 DiagD=T ESCF= 20.277114 Diff=-0.813D+02 RMSDP= 0.461D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 6.070166 Diff=-0.142D+02 RMSDP= 0.422D-01. It= 4 PL= 0.619D-02 DiagD=F ESCF= -0.851663 Diff=-0.692D+01 RMSDP= 0.710D-02. It= 5 PL= 0.478D-02 DiagD=F ESCF= 3.136040 Diff= 0.399D+01 RMSDP= 0.334D-02. It= 6 PL= 0.168D-02 DiagD=F ESCF= 3.073664 Diff=-0.624D-01 RMSDP= 0.174D-02. It= 7 PL= 0.507D-03 DiagD=F ESCF= 3.060412 Diff=-0.133D-01 RMSDP= 0.580D-03. It= 8 PL= 0.222D-03 DiagD=F ESCF= 3.062423 Diff= 0.201D-02 RMSDP= 0.395D-03. It= 9 PL= 0.154D-03 DiagD=F ESCF= 3.061695 Diff=-0.728D-03 RMSDP= 0.730D-03. It= 10 PL= 0.784D-04 DiagD=F ESCF= 3.060018 Diff=-0.168D-02 RMSDP= 0.133D-03. It= 11 PL= 0.361D-04 DiagD=F ESCF= 3.060869 Diff= 0.851D-03 RMSDP= 0.699D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.060846 Diff=-0.237D-04 RMSDP= 0.104D-03. It= 13 PL= 0.148D-04 DiagD=F ESCF= 3.060809 Diff=-0.369D-04 RMSDP= 0.276D-04. 4-point extrapolation. It= 14 PL= 0.667D-05 DiagD=F ESCF= 3.060821 Diff= 0.124D-04 RMSDP= 0.175D-04. It= 15 PL= 0.100D-04 DiagD=F ESCF= 3.060820 Diff=-0.890D-06 RMSDP= 0.726D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.060804 Diff=-0.162D-04 RMSDP= 0.554D-05. It= 17 PL= 0.871D-05 DiagD=F ESCF= 3.060818 Diff= 0.145D-04 RMSDP= 0.804D-05. It= 18 PL= 0.282D-05 DiagD=F ESCF= 3.060818 Diff=-0.285D-06 RMSDP= 0.101D-04. 3-point extrapolation. It= 19 PL= 0.142D-05 DiagD=F ESCF= 3.060818 Diff=-0.353D-06 RMSDP= 0.328D-05. It= 20 PL= 0.127D-05 DiagD=F ESCF= 3.060818 Diff= 0.108D-06 RMSDP= 0.178D-05. It= 21 PL= 0.458D-06 DiagD=F ESCF= 3.060818 Diff=-0.542D-07 RMSDP= 0.197D-05. It= 22 PL= 0.375D-06 DiagD=F ESCF= 3.060818 Diff=-0.146D-07 RMSDP= 0.756D-06. 4-point extrapolation. It= 23 PL= 0.207D-06 DiagD=F ESCF= 3.060818 Diff= 0.166D-08 RMSDP= 0.522D-06. It= 24 PL= 0.407D-06 DiagD=F ESCF= 3.060818 Diff=-0.421D-08 RMSDP= 0.220D-05. It= 25 PL= 0.121D-06 DiagD=F ESCF= 3.060818 Diff=-0.130D-07 RMSDP= 0.244D-06. It= 26 PL= 0.301D-06 DiagD=F ESCF= 3.060818 Diff= 0.153D-07 RMSDP= 0.309D-06. It= 27 PL= 0.105D-06 DiagD=F ESCF= 3.060818 Diff=-0.428D-09 RMSDP= 0.400D-06. It= 28 PL= 0.590D-07 DiagD=F ESCF= 3.060818 Diff=-0.568D-09 RMSDP= 0.127D-06. It= 29 PL= 0.328D-07 DiagD=F ESCF= 3.060818 Diff= 0.147D-09 RMSDP= 0.807D-07. Energy= 0.112485186717 NIter= 30. Dipole moment= 0.221691 -0.006736 0.053678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011892172 0.000703433 -0.000911005 2 6 -0.010588685 -0.000392681 0.002193951 3 6 -0.000877899 -0.003084165 -0.001405212 4 6 -0.001610930 0.001734461 0.001584410 5 6 0.000413808 -0.001098027 0.001361179 6 6 0.000524250 -0.000910797 0.001167120 7 1 -0.000367520 0.000086745 -0.000730625 8 1 -0.001150406 0.000842172 -0.000101562 9 1 -0.000370912 -0.000407323 -0.000474487 10 1 0.000398972 0.000620001 -0.000115586 11 1 -0.000200505 -0.000764473 -0.000133808 12 1 0.000425195 0.000775301 0.000137224 13 1 0.002431944 0.002762387 -0.001927229 14 1 0.000539260 0.000203932 0.000942639 15 1 -0.001472576 -0.001404157 -0.002829152 16 1 0.000013831 0.000333192 0.001242142 ------------------------------------------------------------------- Cartesian Forces: Max 0.011892172 RMS 0.002595793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012178659 RMS 0.001479245 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- -0.04354 -0.00326 0.01300 0.01465 0.01537 Eigenvalues --- 0.01701 0.02472 0.03263 0.03483 0.03716 Eigenvalues --- 0.04149 0.04402 0.04738 0.05134 0.06095 Eigenvalues --- 0.06218 0.06720 0.07593 0.07727 0.08055 Eigenvalues --- 0.08405 0.08615 0.08644 0.09926 0.14191 Eigenvalues --- 0.15676 0.16058 0.18601 0.31283 0.32768 Eigenvalues --- 0.33918 0.34376 0.34730 0.35028 0.35607 Eigenvalues --- 0.36059 0.36583 0.37252 0.37636 0.38483 Eigenvalues --- 0.43980 0.509321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05867 0.36313 0.13234 0.10709 -0.03889 R6 R7 R8 R9 R10 1 -0.04505 0.03920 -0.01018 -0.00149 -0.02228 R11 R12 R13 R14 R15 1 -0.01023 -0.14133 0.29910 0.05522 0.08167 R16 R17 R18 R19 R20 1 -0.01873 -0.01424 -0.07407 -0.00699 -0.00188 R21 R22 R23 R24 R25 1 0.12284 0.17550 0.05827 0.00191 0.00249 R26 R27 A1 A2 A3 1 0.16612 0.00195 0.06266 0.03135 -0.00438 A4 A5 A6 A7 A8 1 -0.01870 0.01554 -0.00282 -0.02738 -0.00126 A9 A10 A11 A12 A13 1 0.02361 0.06312 0.01490 0.00837 0.08026 A14 A15 A16 A17 A18 1 0.04015 -0.01038 0.03425 0.06355 0.00578 A19 A20 A21 A22 A23 1 -0.03534 -0.07336 -0.13018 -0.04787 -0.04289 A24 A25 A26 A27 A28 1 -0.12439 -0.04408 -0.11366 -0.09974 -0.02304 A29 A30 D1 D2 D3 1 -0.10412 -0.11900 -0.14669 -0.18595 0.12182 D4 D5 D6 D7 D8 1 0.08256 -0.02029 -0.04975 0.01668 -0.01278 D9 D10 D11 D12 D13 1 0.18650 -0.06091 0.21898 -0.02843 0.31837 D14 D15 D16 D17 D18 1 0.05552 0.05082 -0.21203 -0.05025 -0.08952 D19 D20 D21 D22 D23 1 0.01508 0.00274 0.00234 -0.03619 -0.04853 D24 D25 D26 D27 D28 1 -0.04893 -0.00833 -0.02066 -0.02106 0.11908 D29 D30 D31 D32 D33 1 0.15156 -0.11445 -0.08737 -0.10405 -0.05967 D34 D35 D36 D37 D38 1 -0.03259 -0.04927 -0.06966 -0.04258 -0.05926 D39 D40 D41 D42 D43 1 0.05699 0.18739 -0.07546 0.18797 -0.07958 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02022 -0.05867 -0.00122 -0.04354 2 R2 -0.37970 0.36313 0.00151 -0.00326 3 R3 -0.23341 0.13234 -0.00006 0.01300 4 R4 -0.23998 0.10709 0.00004 0.01465 5 R5 0.01112 -0.03889 0.00007 0.01537 6 R6 0.00942 -0.04505 -0.00064 0.01701 7 R7 -0.06887 0.03920 -0.00005 0.02472 8 R8 0.01043 -0.01018 -0.00085 0.03263 9 R9 -0.13849 -0.00149 -0.00057 0.03483 10 R10 0.00983 -0.02228 -0.00074 0.03716 11 R11 0.01059 -0.01023 -0.00007 0.04149 12 R12 -0.08939 -0.14133 0.00107 0.04402 13 R13 -0.34952 0.29910 -0.00043 0.04738 14 R14 -0.24505 0.05522 -0.00034 0.05134 15 R15 -0.25576 0.08167 0.00111 0.06095 16 R16 0.01104 -0.01873 0.00040 0.06218 17 R17 0.01301 -0.01424 0.00072 0.06720 18 R18 0.00775 -0.07407 -0.00172 0.07593 19 R19 0.00994 -0.00699 -0.00055 0.07727 20 R20 0.01380 -0.00188 -0.00053 0.08055 21 R21 -0.13841 0.12284 -0.00023 0.08405 22 R22 -0.16237 0.17550 0.00008 0.08615 23 R23 -0.31534 0.05827 0.00071 0.08644 24 R24 0.00967 0.00191 0.00144 0.09926 25 R25 0.01427 0.00249 0.00162 0.14191 26 R26 -0.16712 0.16612 -0.00022 0.15676 27 R27 0.00475 0.00195 -0.00015 0.16058 28 A1 -0.00963 0.06266 0.00181 0.18601 29 A2 -0.00747 0.03135 0.01124 0.31283 30 A3 -0.01922 -0.00438 -0.00186 0.32768 31 A4 0.00779 -0.01870 0.00227 0.33918 32 A5 -0.00442 0.01554 -0.00072 0.34376 33 A6 -0.00783 -0.00282 0.00089 0.34730 34 A7 0.01181 -0.02738 -0.00243 0.35028 35 A8 -0.00872 -0.00126 0.00402 0.35607 36 A9 -0.00677 0.02361 0.00110 0.36059 37 A10 -0.00695 0.06312 0.00351 0.36583 38 A11 -0.01249 0.01490 0.00145 0.37252 39 A12 -0.01990 0.00837 -0.00363 0.37636 40 A13 -0.01389 0.08026 -0.00042 0.38483 41 A14 -0.01700 0.04015 -0.00184 0.43980 42 A15 -0.01914 -0.01038 0.00262 0.50932 43 A16 -0.01286 0.03425 0.000001000.00000 44 A17 -0.00892 0.06355 0.000001000.00000 45 A18 -0.02791 0.00578 0.000001000.00000 46 A19 0.03122 -0.03534 0.000001000.00000 47 A20 0.08693 -0.07336 0.000001000.00000 48 A21 -0.01995 -0.13018 0.000001000.00000 49 A22 0.02920 -0.04787 0.000001000.00000 50 A23 0.07552 -0.04289 0.000001000.00000 51 A24 -0.00321 -0.12439 0.000001000.00000 52 A25 0.05082 -0.04408 0.000001000.00000 53 A26 0.03330 -0.11366 0.000001000.00000 54 A27 0.02608 -0.09974 0.000001000.00000 55 A28 0.00929 -0.02304 0.000001000.00000 56 A29 0.05415 -0.10412 0.000001000.00000 57 A30 0.04990 -0.11900 0.000001000.00000 58 D1 0.16126 -0.14669 0.000001000.00000 59 D2 0.13144 -0.18595 0.000001000.00000 60 D3 0.04788 0.12182 0.000001000.00000 61 D4 0.01806 0.08256 0.000001000.00000 62 D5 0.00803 -0.02029 0.000001000.00000 63 D6 -0.01607 -0.04975 0.000001000.00000 64 D7 0.03722 0.01668 0.000001000.00000 65 D8 0.01311 -0.01278 0.000001000.00000 66 D9 -0.19310 0.18650 0.000001000.00000 67 D10 -0.07677 -0.06091 0.000001000.00000 68 D11 -0.16852 0.21898 0.000001000.00000 69 D12 -0.05219 -0.02843 0.000001000.00000 70 D13 -0.17182 0.31837 0.000001000.00000 71 D14 -0.03946 0.05552 0.000001000.00000 72 D15 -0.04413 0.05082 0.000001000.00000 73 D16 0.08823 -0.21203 0.000001000.00000 74 D17 0.04219 -0.05025 0.000001000.00000 75 D18 0.01237 -0.08952 0.000001000.00000 76 D19 -0.00907 0.01508 0.000001000.00000 77 D20 0.00208 0.00274 0.000001000.00000 78 D21 -0.02291 0.00234 0.000001000.00000 79 D22 -0.01335 -0.03619 0.000001000.00000 80 D23 -0.00219 -0.04853 0.000001000.00000 81 D24 -0.02719 -0.04893 0.000001000.00000 82 D25 -0.01214 -0.00833 0.000001000.00000 83 D26 -0.00099 -0.02066 0.000001000.00000 84 D27 -0.02599 -0.02106 0.000001000.00000 85 D28 -0.08823 0.11908 0.000001000.00000 86 D29 -0.06365 0.15156 0.000001000.00000 87 D30 0.07408 -0.11445 0.000001000.00000 88 D31 0.08614 -0.08737 0.000001000.00000 89 D32 0.06873 -0.10405 0.000001000.00000 90 D33 0.08041 -0.05967 0.000001000.00000 91 D34 0.09246 -0.03259 0.000001000.00000 92 D35 0.07505 -0.04927 0.000001000.00000 93 D36 0.07753 -0.06966 0.000001000.00000 94 D37 0.08959 -0.04258 0.000001000.00000 95 D38 0.07218 -0.05926 0.000001000.00000 96 D39 -0.03531 0.05699 0.000001000.00000 97 D40 -0.10371 0.18739 0.000001000.00000 98 D41 0.02865 -0.07546 0.000001000.00000 99 D42 -0.10341 0.18797 0.000001000.00000 100 D43 0.02427 -0.07958 0.000001000.00000 RFO step: Lambda0=3.404244027D-05 Lambda=-3.98324905D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.143 Iteration 1 RMS(Cart)= 0.02382742 RMS(Int)= 0.00043572 Iteration 2 RMS(Cart)= 0.00039970 RMS(Int)= 0.00012341 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59267 0.01218 0.00000 -0.03106 -0.03095 2.56172 R2 4.00275 -0.00019 0.00000 0.02421 0.02443 4.02718 R3 4.53010 -0.00122 0.00000 -0.00200 -0.00199 4.52811 R4 4.55570 -0.00089 0.00000 0.01363 0.01391 4.56961 R5 2.07895 0.00078 0.00000 -0.00142 -0.00138 2.07757 R6 2.07345 0.00083 0.00000 -0.00013 -0.00013 2.07332 R7 2.64229 0.00243 0.00000 -0.00737 -0.00737 2.63492 R8 2.07893 0.00098 0.00000 -0.00034 -0.00034 2.07860 R9 5.16545 0.00189 0.00000 0.06034 0.05994 5.22539 R10 2.61781 -0.00122 0.00000 0.00493 0.00504 2.62285 R11 2.07981 0.00010 0.00000 0.00102 0.00102 2.08082 R12 5.15522 -0.00054 0.00000 0.05591 0.05585 5.21107 R13 3.97029 0.00067 0.00000 -0.00723 -0.00698 3.96331 R14 4.52743 -0.00062 0.00000 0.00606 0.00615 4.53358 R15 4.50557 0.00060 0.00000 -0.02442 -0.02438 4.48119 R16 2.08096 -0.00002 0.00000 0.00020 0.00029 2.08124 R17 2.07616 -0.00066 0.00000 0.00190 0.00193 2.07810 R18 2.61588 -0.00053 0.00000 -0.00082 -0.00068 2.61520 R19 2.07890 0.00075 0.00000 -0.00151 -0.00154 2.07736 R20 2.07977 -0.00073 0.00000 0.00145 0.00143 2.08121 R21 5.39575 0.00301 0.00000 0.10177 0.10158 5.49733 R22 4.41794 -0.00018 0.00000 0.05132 0.05116 4.46910 R23 4.87270 0.00020 0.00000 -0.04806 -0.04812 4.82458 R24 2.07853 0.00032 0.00000 0.00032 0.00032 2.07885 R25 2.07860 0.00005 0.00000 -0.00139 -0.00142 2.07718 R26 4.42291 0.00004 0.00000 0.06728 0.06725 4.49016 R27 5.40577 0.00213 0.00000 0.06519 0.06514 5.47090 A1 2.10478 0.00011 0.00000 0.00771 0.00732 2.11211 A2 2.10887 0.00083 0.00000 -0.01641 -0.01635 2.09252 A3 2.00728 -0.00056 0.00000 0.00417 0.00432 2.01160 A4 2.09835 -0.00017 0.00000 0.00801 0.00782 2.10618 A5 2.09501 0.00076 0.00000 -0.00672 -0.00665 2.08836 A6 2.07631 -0.00062 0.00000 -0.00041 -0.00033 2.07598 A7 2.09950 0.00050 0.00000 0.00745 0.00744 2.10694 A8 2.07348 -0.00015 0.00000 -0.00351 -0.00353 2.06996 A9 2.09630 -0.00043 0.00000 -0.00334 -0.00332 2.09298 A10 2.10275 0.00088 0.00000 0.00406 0.00367 2.10642 A11 2.10719 -0.00071 0.00000 -0.01082 -0.01088 2.09631 A12 2.00428 -0.00018 0.00000 0.00177 0.00201 2.00629 A13 2.08004 0.00019 0.00000 0.01442 0.01444 2.09448 A14 2.10538 -0.00046 0.00000 -0.01287 -0.01290 2.09249 A15 2.00940 0.00003 0.00000 0.00001 0.00002 2.00942 A16 2.10602 0.00019 0.00000 -0.01358 -0.01354 2.09248 A17 2.08260 -0.00064 0.00000 0.01768 0.01767 2.10027 A18 2.01029 0.00037 0.00000 0.00168 0.00157 2.01186 A19 1.72166 -0.00173 0.00000 0.01127 0.01123 1.73289 A20 1.52380 -0.00007 0.00000 0.02475 0.02471 1.54851 A21 1.79104 0.00079 0.00000 -0.02117 -0.02125 1.76978 A22 1.72307 0.00052 0.00000 0.00987 0.00985 1.73292 A23 1.53597 -0.00041 0.00000 0.03083 0.03079 1.56676 A24 1.79526 -0.00001 0.00000 -0.02585 -0.02585 1.76941 A25 1.91329 0.00116 0.00000 -0.00057 -0.00071 1.91257 A26 1.59579 -0.00086 0.00000 0.00725 0.00720 1.60299 A27 1.58360 0.00020 0.00000 -0.01020 -0.01027 1.57333 A28 1.90649 0.00125 0.00000 0.00305 0.00290 1.90939 A29 1.58159 -0.00065 0.00000 -0.01288 -0.01294 1.56865 A30 1.59555 -0.00041 0.00000 -0.00397 -0.00392 1.59163 D1 0.53412 -0.00003 0.00000 0.05472 0.05494 0.58906 D2 -2.78520 -0.00024 0.00000 0.06040 0.06052 -2.72468 D3 -2.99767 0.00098 0.00000 0.04205 0.04204 -2.95562 D4 -0.03380 0.00078 0.00000 0.04772 0.04762 0.01382 D5 0.00445 0.00014 0.00000 0.00304 0.00294 0.00740 D6 2.96789 -0.00038 0.00000 0.00650 0.00638 2.97427 D7 -2.96130 0.00020 0.00000 -0.00192 -0.00194 -2.96325 D8 0.00213 -0.00032 0.00000 0.00153 0.00149 0.00362 D9 -0.54832 -0.00123 0.00000 -0.05178 -0.05198 -0.60030 D10 3.00375 -0.00115 0.00000 -0.03800 -0.03797 2.96578 D11 2.77377 -0.00073 0.00000 -0.05528 -0.05546 2.71831 D12 0.04265 -0.00066 0.00000 -0.04151 -0.04145 0.00120 D13 2.69063 -0.00104 0.00000 0.01771 0.01769 2.70833 D14 -0.00095 -0.00092 0.00000 0.00257 0.00261 0.00167 D15 0.00947 -0.00045 0.00000 0.01378 0.01376 0.02324 D16 -2.68211 -0.00032 0.00000 -0.00136 -0.00132 -2.68342 D17 -1.07136 0.00106 0.00000 0.01760 0.01760 -1.05376 D18 1.89250 0.00086 0.00000 0.02327 0.02318 1.91568 D19 0.93593 -0.00120 0.00000 -0.02167 -0.02171 0.91422 D20 3.08191 -0.00098 0.00000 -0.04113 -0.04114 3.04077 D21 -1.19052 -0.00064 0.00000 -0.03995 -0.03998 -1.23050 D22 -1.16800 -0.00124 0.00000 -0.03355 -0.03377 -1.20177 D23 0.97797 -0.00102 0.00000 -0.05301 -0.05320 0.92478 D24 2.98873 -0.00068 0.00000 -0.05184 -0.05204 2.93669 D25 3.10745 -0.00069 0.00000 -0.04229 -0.04229 3.06516 D26 -1.02976 -0.00047 0.00000 -0.06175 -0.06172 -1.09148 D27 0.98100 -0.00013 0.00000 -0.06058 -0.06056 0.92044 D28 1.07194 -0.00123 0.00000 -0.00894 -0.00899 1.06295 D29 -1.88916 -0.00074 0.00000 -0.01244 -0.01247 -1.90163 D30 -0.93260 -0.00040 0.00000 0.00887 0.00876 -0.92383 D31 1.19286 -0.00027 0.00000 0.02761 0.02752 1.22039 D32 -3.08039 -0.00026 0.00000 0.02746 0.02734 -3.05304 D33 1.17120 0.00045 0.00000 0.01833 0.01852 1.18972 D34 -2.98653 0.00057 0.00000 0.03707 0.03729 -2.94924 D35 -0.97659 0.00059 0.00000 0.03692 0.03710 -0.93949 D36 -3.10427 0.00017 0.00000 0.02565 0.02556 -3.07872 D37 -0.97881 0.00029 0.00000 0.04439 0.04432 -0.93450 D38 1.03112 0.00030 0.00000 0.04424 0.04414 1.07526 D39 0.00257 -0.00113 0.00000 0.01274 0.01271 0.01528 D40 -1.79022 -0.00126 0.00000 0.03357 0.03356 -1.75666 D41 1.80139 -0.00114 0.00000 0.01843 0.01848 1.81986 D42 -1.79977 -0.00091 0.00000 -0.00313 -0.00316 -1.80292 D43 1.80226 -0.00032 0.00000 -0.00706 -0.00709 1.79517 Item Value Threshold Converged? Maximum Force 0.012179 0.000450 NO RMS Force 0.001479 0.000300 NO Maximum Displacement 0.101506 0.001800 NO RMS Displacement 0.023837 0.001200 NO Predicted change in Energy=-7.049783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524673 1.989169 1.050109 2 6 0 -1.858725 1.929659 1.283413 3 6 0 -2.605621 0.829039 0.865124 4 6 0 -1.997760 -0.232344 0.209087 5 6 0 -0.658110 -0.833439 1.706639 6 6 0 0.089938 0.253715 2.123422 7 1 0 -3.647912 0.738130 1.208399 8 1 0 -2.329115 2.671799 1.945108 9 1 0 1.115788 0.388906 1.749884 10 1 0 -0.128009 0.742280 3.083650 11 1 0 -1.476107 -1.211703 2.336119 12 1 0 -0.216856 -1.572201 1.019291 13 1 0 -0.088514 1.551233 0.140897 14 1 0 0.080430 2.767529 1.531521 15 1 0 -1.150674 -0.060395 -0.473440 16 1 0 -2.555694 -1.163045 0.030742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355605 0.000000 3 C 2.389657 1.394339 0.000000 4 C 2.795071 2.418214 1.387952 0.000000 5 C 2.901027 3.042254 2.695326 2.097294 0.000000 6 C 2.131091 2.704014 3.029909 2.873920 1.383903 7 H 3.368201 2.150944 1.101124 2.159501 3.414234 8 H 2.126739 1.099946 2.153738 3.399649 3.890478 9 H 2.396173 3.382195 3.850377 3.529050 2.154695 10 H 2.418133 2.765158 3.326852 3.564965 2.158716 11 H 3.578356 3.335078 2.757582 2.399069 1.099294 12 H 3.574781 3.876663 3.390563 2.371343 1.101328 13 H 1.099404 2.140606 2.716964 2.613621 2.909063 14 H 1.097156 2.126948 3.378860 3.881616 3.680092 15 H 2.629409 2.747395 2.167882 1.101346 2.364945 16 H 3.885950 3.408778 2.160344 1.099683 2.553057 6 7 8 9 10 6 C 0.000000 7 H 3.878589 0.000000 8 H 3.425018 2.453782 0.000000 9 H 1.100080 4.807079 4.137279 0.000000 10 H 1.099198 3.988270 3.140731 1.857643 0.000000 11 H 2.155270 3.128952 3.995260 3.102183 2.488819 12 H 2.155736 4.140717 4.830146 2.481058 3.102627 13 H 2.376090 3.803947 3.087255 2.321678 3.052173 14 H 2.582575 4.257160 2.446656 2.603362 2.560114 15 H 2.895078 3.114871 3.834447 3.206539 3.787218 16 H 3.658673 2.488831 4.292105 4.340943 4.340987 11 12 13 14 15 11 H 0.000000 12 H 1.857339 0.000000 13 H 3.791863 3.247135 0.000000 14 H 4.347927 4.379956 1.855196 0.000000 15 H 3.053693 2.320737 2.025571 3.678674 0.000000 16 H 2.546103 2.571926 3.669662 4.964967 1.855833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.579769 -1.333172 0.513722 2 6 0 -1.328866 -0.539662 -0.290555 3 6 0 -1.146528 0.842695 -0.295507 4 6 0 -0.188639 1.434396 0.516127 5 6 0 1.527478 0.506894 -0.254149 6 6 0 1.355019 -0.866207 -0.247914 7 1 0 -1.654287 1.438562 -1.069844 8 1 0 -1.969882 -0.994819 -1.059847 9 1 0 1.812101 -1.472528 0.548093 10 1 0 1.141747 -1.403215 -1.182993 11 1 0 1.449844 1.066420 -1.197203 12 1 0 2.140033 0.986657 0.525291 13 1 0 -0.247572 -0.985307 1.502320 14 1 0 -0.606291 -2.422468 0.385340 15 1 0 0.039165 1.019848 1.510722 16 1 0 0.062970 2.497185 0.387767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272984 3.8743294 2.4815584 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4496056849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.976115 Diff= 0.464D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.491172 Diff=-0.548D+01 RMSDP= 0.612D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.109646 Diff=-0.382D+00 RMSDP= 0.276D-02. It= 4 PL= 0.156D-02 DiagD=F ESCF= 3.055420 Diff=-0.542D-01 RMSDP= 0.384D-03. It= 5 PL= 0.631D-03 DiagD=F ESCF= 3.068797 Diff= 0.134D-01 RMSDP= 0.205D-03. It= 6 PL= 0.259D-03 DiagD=F ESCF= 3.068537 Diff=-0.260D-03 RMSDP= 0.219D-03. It= 7 PL= 0.702D-04 DiagD=F ESCF= 3.068338 Diff=-0.199D-03 RMSDP= 0.502D-04. It= 8 PL= 0.389D-04 DiagD=F ESCF= 3.068401 Diff= 0.633D-04 RMSDP= 0.376D-04. 3-point extrapolation. It= 9 PL= 0.231D-04 DiagD=F ESCF= 3.068394 Diff=-0.705D-05 RMSDP= 0.741D-04. It= 10 PL= 0.767D-04 DiagD=F ESCF= 3.068388 Diff=-0.623D-05 RMSDP= 0.472D-04. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.068399 Diff= 0.114D-04 RMSDP= 0.353D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.068393 Diff=-0.620D-05 RMSDP= 0.764D-04. It= 13 PL= 0.365D-05 DiagD=F ESCF= 3.068375 Diff=-0.182D-04 RMSDP= 0.782D-05. 4-point extrapolation. It= 14 PL= 0.273D-05 DiagD=F ESCF= 3.068385 Diff= 0.105D-04 RMSDP= 0.592D-05. It= 15 PL= 0.481D-05 DiagD=F ESCF= 3.068385 Diff= 0.324D-07 RMSDP= 0.253D-04. It= 16 PL= 0.166D-05 DiagD=F ESCF= 3.068383 Diff=-0.235D-05 RMSDP= 0.346D-05. It= 17 PL= 0.126D-05 DiagD=F ESCF= 3.068385 Diff= 0.199D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 18 PL= 0.968D-06 DiagD=F ESCF= 3.068385 Diff=-0.333D-07 RMSDP= 0.605D-05. It= 19 PL= 0.379D-05 DiagD=F ESCF= 3.068385 Diff=-0.186D-07 RMSDP= 0.307D-05. It= 20 PL= 0.117D-05 DiagD=F ESCF= 3.068385 Diff= 0.362D-07 RMSDP= 0.231D-05. It= 21 PL= 0.888D-06 DiagD=F ESCF= 3.068385 Diff=-0.264D-07 RMSDP= 0.634D-05. It= 22 PL= 0.297D-06 DiagD=F ESCF= 3.068385 Diff=-0.117D-06 RMSDP= 0.190D-06. It= 23 PL= 0.181D-06 DiagD=F ESCF= 3.068385 Diff= 0.823D-07 RMSDP= 0.144D-06. 3-point extrapolation. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.068385 Diff=-0.111D-09 RMSDP= 0.238D-06. It= 25 PL= 0.322D-06 DiagD=F ESCF= 3.068385 Diff=-0.182D-09 RMSDP= 0.200D-06. It= 26 PL= 0.136D-06 DiagD=F ESCF= 3.068385 Diff= 0.306D-09 RMSDP= 0.148D-06. It= 27 PL= 0.935D-07 DiagD=F ESCF= 3.068385 Diff=-0.117D-09 RMSDP= 0.296D-06. It= 28 PL= 0.332D-07 DiagD=F ESCF= 3.068385 Diff=-0.277D-09 RMSDP= 0.393D-07. Energy= 0.112763279740 NIter= 29. Dipole moment= 0.213599 -0.017085 0.055527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031122493 0.004128438 -0.004113213 2 6 -0.027156013 0.000864576 0.005816590 3 6 -0.003937401 -0.008988546 -0.004445874 4 6 -0.004165928 0.003679435 0.002611194 5 6 0.001496717 0.000430526 0.000196414 6 6 0.000491303 -0.001650370 -0.000647088 7 1 -0.000086497 -0.000535041 -0.000207518 8 1 -0.002420913 0.000783652 0.001340421 9 1 0.000076118 0.000029071 0.000189580 10 1 -0.000480903 0.000180600 -0.000410997 11 1 -0.000238419 -0.000046110 0.000331126 12 1 0.000122082 0.000186614 0.000440741 13 1 0.002973867 0.000018624 -0.000817127 14 1 0.002608364 0.001046938 0.000042996 15 1 -0.000498585 -0.000969361 -0.000389327 16 1 0.000093715 0.000840955 0.000062084 ------------------------------------------------------------------- Cartesian Forces: Max 0.031122493 RMS 0.006395300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031166868 RMS 0.003573490 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 Eigenvalues --- -0.04442 0.00913 0.01254 0.01417 0.01473 Eigenvalues --- 0.01691 0.02463 0.03243 0.03502 0.03659 Eigenvalues --- 0.04141 0.04407 0.04801 0.05122 0.06072 Eigenvalues --- 0.06211 0.06731 0.07559 0.07716 0.08051 Eigenvalues --- 0.08351 0.08577 0.08622 0.09804 0.14261 Eigenvalues --- 0.15696 0.16075 0.18716 0.32782 0.33799 Eigenvalues --- 0.34260 0.34671 0.34770 0.35285 0.36019 Eigenvalues --- 0.36302 0.37161 0.37396 0.38479 0.43656 Eigenvalues --- 0.49432 0.617541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.05122 0.36363 0.13493 0.10396 -0.03875 R6 R7 R8 R9 R10 1 -0.04512 0.03970 -0.01015 -0.00963 -0.02371 R11 R12 R13 R14 R15 1 -0.01021 -0.14779 0.30207 0.05169 0.08468 R16 R17 R18 R19 R20 1 -0.01889 -0.01384 -0.07351 -0.00761 -0.00162 R21 R22 R23 R24 R25 1 0.11192 0.17745 0.05653 0.00147 0.00263 R26 R27 A1 A2 A3 1 0.15893 0.01081 0.06674 0.03578 -0.00729 A4 A5 A6 A7 A8 1 -0.01496 0.01502 -0.00625 -0.02610 -0.00093 A9 A10 A11 A12 A13 1 0.02241 0.06547 0.01506 0.00879 0.07750 A14 A15 A16 A17 A18 1 0.04164 -0.01032 0.03605 0.05989 0.00433 A19 A20 A21 A22 A23 1 -0.03735 -0.07854 -0.13093 -0.04794 -0.04396 A24 A25 A26 A27 A28 1 -0.12493 -0.04082 -0.11743 -0.09892 -0.02339 A29 A30 D1 D2 D3 1 -0.10211 -0.12086 -0.15148 -0.19369 0.12088 D4 D5 D6 D7 D8 1 0.07867 -0.02298 -0.05073 0.01686 -0.01089 D9 D10 D11 D12 D13 1 0.18610 -0.05911 0.21663 -0.02858 0.31456 D14 D15 D16 D17 D18 1 0.05032 0.04730 -0.21694 -0.04928 -0.09150 D19 D20 D21 D22 D23 1 0.01524 0.00700 0.00818 -0.03588 -0.04412 D24 D25 D26 D27 D28 1 -0.04294 -0.00234 -0.01058 -0.00940 0.11914 D29 D30 D31 D32 D33 1 0.14966 -0.11153 -0.08979 -0.10586 -0.05770 D34 D35 D36 D37 D38 1 -0.03596 -0.05203 -0.06981 -0.04807 -0.06414 D39 D40 D41 D42 D43 1 0.05230 0.17795 -0.08628 0.18891 -0.07835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01508 -0.05122 -0.00127 -0.04442 2 R2 -0.37060 0.36363 0.00042 0.00913 3 R3 -0.23010 0.13493 0.00012 0.01254 4 R4 -0.23459 0.10396 -0.00019 0.01417 5 R5 0.01107 -0.03875 -0.00004 0.01473 6 R6 0.00921 -0.04512 -0.00058 0.01691 7 R7 -0.06961 0.03970 -0.00015 0.02463 8 R8 0.01016 -0.01015 -0.00090 0.03243 9 R9 -0.12622 -0.00963 -0.00035 0.03502 10 R10 0.01018 -0.02371 -0.00055 0.03659 11 R11 0.01056 -0.01021 0.00012 0.04141 12 R12 -0.07648 -0.14779 0.00092 0.04407 13 R13 -0.34682 0.30207 -0.00040 0.04801 14 R14 -0.24155 0.05169 -0.00032 0.05122 15 R15 -0.25644 0.08468 0.00093 0.06072 16 R16 0.01080 -0.01889 0.00041 0.06211 17 R17 0.01274 -0.01384 0.00060 0.06731 18 R18 0.00731 -0.07351 -0.00148 0.07559 19 R19 0.00925 -0.00761 0.00030 0.07716 20 R20 0.01347 -0.00162 -0.00050 0.08051 21 R21 -0.11810 0.11192 -0.00018 0.08351 22 R22 -0.15295 0.17745 -0.00008 0.08577 23 R23 -0.32003 0.05653 -0.00052 0.08622 24 R24 0.00910 0.00147 0.00126 0.09804 25 R25 0.01399 0.00263 0.00149 0.14261 26 R26 -0.15477 0.15893 -0.00019 0.15696 27 R27 0.01825 0.01081 -0.00015 0.16075 28 A1 -0.01069 0.06674 0.00147 0.18716 29 A2 -0.01038 0.03578 0.00055 0.32782 30 A3 -0.01771 -0.00729 -0.00148 0.33799 31 A4 0.00846 -0.01496 -0.00001 0.34260 32 A5 -0.00513 0.01502 -0.00168 0.34671 33 A6 -0.00742 -0.00625 0.00081 0.34770 34 A7 0.01219 -0.02610 -0.00130 0.35285 35 A8 -0.00881 -0.00093 -0.00015 0.36019 36 A9 -0.00683 0.02241 0.00136 0.36302 37 A10 -0.00871 0.06547 -0.00099 0.37161 38 A11 -0.01403 0.01506 0.00112 0.37396 39 A12 -0.01903 0.00879 0.00013 0.38479 40 A13 -0.01203 0.07750 0.00243 0.43656 41 A14 -0.01811 0.04164 -0.00938 0.49432 42 A15 -0.01871 -0.01032 0.03401 0.61754 43 A16 -0.01438 0.03605 0.000001000.00000 44 A17 -0.00577 0.05989 0.000001000.00000 45 A18 -0.02632 0.00433 0.000001000.00000 46 A19 0.03310 -0.03735 0.000001000.00000 47 A20 0.09066 -0.07854 0.000001000.00000 48 A21 -0.02319 -0.13093 0.000001000.00000 49 A22 0.03081 -0.04794 0.000001000.00000 50 A23 0.08072 -0.04396 0.000001000.00000 51 A24 -0.00789 -0.12493 0.000001000.00000 52 A25 0.04996 -0.04082 0.000001000.00000 53 A26 0.03430 -0.11743 0.000001000.00000 54 A27 0.02413 -0.09892 0.000001000.00000 55 A28 0.00945 -0.02339 0.000001000.00000 56 A29 0.05137 -0.10211 0.000001000.00000 57 A30 0.04858 -0.12086 0.000001000.00000 58 D1 0.17088 -0.15148 0.000001000.00000 59 D2 0.14256 -0.19369 0.000001000.00000 60 D3 0.05527 0.12088 0.000001000.00000 61 D4 0.02695 0.07867 0.000001000.00000 62 D5 0.00881 -0.02298 0.000001000.00000 63 D6 -0.01435 -0.05073 0.000001000.00000 64 D7 0.03673 0.01686 0.000001000.00000 65 D8 0.01356 -0.01089 0.000001000.00000 66 D9 -0.20249 0.18610 0.000001000.00000 67 D10 -0.08424 -0.05911 0.000001000.00000 68 D11 -0.17886 0.21663 0.000001000.00000 69 D12 -0.06060 -0.02858 0.000001000.00000 70 D13 -0.16817 0.31456 0.000001000.00000 71 D14 -0.03977 0.05032 0.000001000.00000 72 D15 -0.04222 0.04730 0.000001000.00000 73 D16 0.08618 -0.21694 0.000001000.00000 74 D17 0.04531 -0.04928 0.000001000.00000 75 D18 0.01699 -0.09150 0.000001000.00000 76 D19 -0.01227 0.01524 0.000001000.00000 77 D20 -0.00457 0.00700 0.000001000.00000 78 D21 -0.02940 0.00818 0.000001000.00000 79 D22 -0.01995 -0.03588 0.000001000.00000 80 D23 -0.01224 -0.04412 0.000001000.00000 81 D24 -0.03707 -0.04294 0.000001000.00000 82 D25 -0.01947 -0.00234 0.000001000.00000 83 D26 -0.01176 -0.01058 0.000001000.00000 84 D27 -0.03659 -0.00940 0.000001000.00000 85 D28 -0.09006 0.11914 0.000001000.00000 86 D29 -0.06642 0.14966 0.000001000.00000 87 D30 0.07615 -0.11153 0.000001000.00000 88 D31 0.09162 -0.08979 0.000001000.00000 89 D32 0.07439 -0.10586 0.000001000.00000 90 D33 0.08540 -0.05770 0.000001000.00000 91 D34 0.10086 -0.03596 0.000001000.00000 92 D35 0.08364 -0.05203 0.000001000.00000 93 D36 0.08303 -0.06981 0.000001000.00000 94 D37 0.09849 -0.04807 0.000001000.00000 95 D38 0.08126 -0.06414 0.000001000.00000 96 D39 -0.03327 0.05230 0.000001000.00000 97 D40 -0.09675 0.17795 0.000001000.00000 98 D41 0.03164 -0.08628 0.000001000.00000 99 D42 -0.10469 0.18891 0.000001000.00000 100 D43 0.02126 -0.07835 0.000001000.00000 RFO step: Lambda0=3.629683329D-05 Lambda=-2.28440612D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01289991 RMS(Int)= 0.00012225 Iteration 2 RMS(Cart)= 0.00009939 RMS(Int)= 0.00003247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56172 0.03117 0.00000 0.04992 0.04995 2.61167 R2 4.02718 -0.00040 0.00000 0.01198 0.01199 4.03917 R3 4.52811 -0.00269 0.00000 0.00411 0.00413 4.53224 R4 4.56961 -0.00169 0.00000 -0.00588 -0.00594 4.56367 R5 2.07757 0.00152 0.00000 0.00094 0.00092 2.07849 R6 2.07332 0.00220 0.00000 0.00128 0.00128 2.07461 R7 2.63492 0.00643 0.00000 0.00770 0.00769 2.64261 R8 2.07860 0.00237 0.00000 0.00269 0.00269 2.08129 R9 5.22539 0.00460 0.00000 0.01179 0.01180 5.23720 R10 2.62285 -0.00323 0.00000 -0.00615 -0.00621 2.61664 R11 2.08082 0.00006 0.00000 0.00019 0.00019 2.08102 R12 5.21107 -0.00218 0.00000 -0.00788 -0.00785 5.20322 R13 3.96331 0.00146 0.00000 0.01441 0.01442 3.97773 R14 4.53358 -0.00112 0.00000 -0.00292 -0.00291 4.53067 R15 4.48119 0.00168 0.00000 0.00929 0.00924 4.49043 R16 2.08124 -0.00002 0.00000 -0.00104 -0.00103 2.08021 R17 2.07810 -0.00135 0.00000 -0.00193 -0.00193 2.07617 R18 2.61520 -0.00121 0.00000 -0.00193 -0.00191 2.61329 R19 2.07736 0.00148 0.00000 0.00082 0.00081 2.07817 R20 2.08121 -0.00113 0.00000 -0.00075 -0.00073 2.08048 R21 5.49733 0.00385 0.00000 0.03384 0.03385 5.53119 R22 4.46910 -0.00142 0.00000 0.00744 0.00743 4.47653 R23 4.82458 0.00099 0.00000 0.00244 0.00244 4.82702 R24 2.07885 0.00124 0.00000 0.00013 0.00012 2.07897 R25 2.07718 -0.00055 0.00000 0.00024 0.00027 2.07745 R26 4.49016 -0.00096 0.00000 0.00305 0.00310 4.49325 R27 5.47090 0.00183 0.00000 0.02631 0.02630 5.49720 A1 2.11211 -0.00006 0.00000 0.00745 0.00745 2.11956 A2 2.09252 0.00229 0.00000 0.00485 0.00481 2.09733 A3 2.01160 -0.00096 0.00000 -0.00824 -0.00826 2.00334 A4 2.10618 -0.00140 0.00000 0.00794 0.00795 2.11413 A5 2.08836 0.00235 0.00000 -0.00038 -0.00043 2.08793 A6 2.07598 -0.00096 0.00000 -0.00945 -0.00948 2.06650 A7 2.10694 0.00033 0.00000 0.00433 0.00426 2.11120 A8 2.06996 0.00022 0.00000 -0.00218 -0.00218 2.06778 A9 2.09298 -0.00072 0.00000 -0.00379 -0.00377 2.08921 A10 2.10642 0.00169 0.00000 0.00817 0.00814 2.11456 A11 2.09631 -0.00175 0.00000 -0.00179 -0.00178 2.09453 A12 2.00629 0.00009 0.00000 -0.00311 -0.00313 2.00316 A13 2.09448 0.00069 0.00000 -0.00100 -0.00101 2.09348 A14 2.09249 -0.00128 0.00000 0.00181 0.00182 2.09430 A15 2.00942 -0.00001 0.00000 0.00074 0.00073 2.01015 A16 2.09248 0.00033 0.00000 0.00431 0.00428 2.09676 A17 2.10027 -0.00136 0.00000 -0.00381 -0.00378 2.09649 A18 2.01186 0.00085 0.00000 0.00192 0.00190 2.01376 A19 1.73289 -0.00468 0.00000 -0.00782 -0.00783 1.72507 A20 1.54851 -0.00069 0.00000 -0.00429 -0.00426 1.54425 A21 1.76978 0.00207 0.00000 0.00158 0.00160 1.77139 A22 1.73292 0.00123 0.00000 0.00054 0.00054 1.73346 A23 1.56676 -0.00146 0.00000 -0.00262 -0.00263 1.56413 A24 1.76941 0.00028 0.00000 -0.00566 -0.00566 1.76376 A25 1.91257 0.00245 0.00000 0.00662 0.00664 1.91922 A26 1.60299 -0.00173 0.00000 -0.00888 -0.00886 1.59414 A27 1.57333 0.00050 0.00000 -0.00169 -0.00174 1.57159 A28 1.90939 0.00260 0.00000 0.00666 0.00668 1.91607 A29 1.56865 -0.00157 0.00000 -0.00356 -0.00355 1.56509 A30 1.59163 -0.00059 0.00000 -0.00910 -0.00913 1.58250 D1 0.58906 -0.00235 0.00000 0.00401 0.00397 0.59303 D2 -2.72468 -0.00256 0.00000 -0.00965 -0.00974 -2.73442 D3 -2.95562 0.00111 0.00000 0.01383 0.01387 -2.94175 D4 0.01382 0.00089 0.00000 0.00017 0.00016 0.01398 D5 0.00740 0.00051 0.00000 -0.00425 -0.00431 0.00309 D6 2.97427 -0.00064 0.00000 -0.01532 -0.01536 2.95891 D7 -2.96325 0.00040 0.00000 0.00845 0.00838 -2.95487 D8 0.00362 -0.00074 0.00000 -0.00262 -0.00268 0.00095 D9 -0.60030 -0.00128 0.00000 -0.00447 -0.00448 -0.60478 D10 2.96578 -0.00137 0.00000 -0.01264 -0.01264 2.95314 D11 2.71831 -0.00021 0.00000 0.00656 0.00654 2.72485 D12 0.00120 -0.00031 0.00000 -0.00160 -0.00162 -0.00042 D13 2.70833 -0.00260 0.00000 0.00358 0.00358 2.71191 D14 0.00167 -0.00233 0.00000 -0.00325 -0.00323 -0.00156 D15 0.02324 -0.00112 0.00000 -0.00046 -0.00044 0.02280 D16 -2.68342 -0.00085 0.00000 -0.00730 -0.00725 -2.69067 D17 -1.05376 0.00136 0.00000 0.01235 0.01236 -1.04140 D18 1.91568 0.00114 0.00000 -0.00131 -0.00134 1.91434 D19 0.91422 -0.00159 0.00000 -0.01611 -0.01605 0.89818 D20 3.04077 -0.00132 0.00000 -0.01148 -0.01144 3.02933 D21 -1.23050 -0.00051 0.00000 -0.00970 -0.00963 -1.24013 D22 -1.20177 -0.00107 0.00000 -0.02235 -0.02234 -1.22411 D23 0.92478 -0.00079 0.00000 -0.01772 -0.01773 0.90704 D24 2.93669 0.00001 0.00000 -0.01594 -0.01592 2.92077 D25 3.06516 -0.00009 0.00000 -0.01311 -0.01310 3.05206 D26 -1.09148 0.00019 0.00000 -0.00849 -0.00849 -1.09997 D27 0.92044 0.00099 0.00000 -0.00671 -0.00668 0.91376 D28 1.06295 -0.00188 0.00000 -0.00545 -0.00548 1.05747 D29 -1.90163 -0.00082 0.00000 0.00559 0.00554 -1.89609 D30 -0.92383 -0.00241 0.00000 0.00033 0.00037 -0.92346 D31 1.22039 -0.00176 0.00000 -0.00294 -0.00292 1.21746 D32 -3.05304 -0.00179 0.00000 -0.00242 -0.00238 -3.05542 D33 1.18972 -0.00084 0.00000 0.00820 0.00821 1.19793 D34 -2.94924 -0.00019 0.00000 0.00493 0.00492 -2.94433 D35 -0.93949 -0.00022 0.00000 0.00545 0.00546 -0.93403 D36 -3.07872 -0.00105 0.00000 0.00392 0.00394 -3.07478 D37 -0.93450 -0.00040 0.00000 0.00065 0.00064 -0.93385 D38 1.07526 -0.00043 0.00000 0.00117 0.00119 1.07645 D39 0.01528 -0.00284 0.00000 -0.00162 -0.00154 0.01374 D40 -1.75666 -0.00275 0.00000 -0.00361 -0.00358 -1.76024 D41 1.81986 -0.00248 0.00000 -0.01045 -0.01039 1.80947 D42 -1.80292 -0.00269 0.00000 0.00558 0.00563 -1.79729 D43 1.79517 -0.00121 0.00000 0.00154 0.00160 1.79678 Item Value Threshold Converged? Maximum Force 0.031167 0.000450 NO RMS Force 0.003573 0.000300 NO Maximum Displacement 0.069047 0.001800 NO RMS Displacement 0.012923 0.001200 NO Predicted change in Energy=-1.133841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506670 2.002035 1.051833 2 6 0 -1.868212 1.930895 1.278045 3 6 0 -2.613915 0.824683 0.858804 4 6 0 -2.009044 -0.236367 0.206425 5 6 0 -0.656783 -0.832049 1.705510 6 6 0 0.095685 0.251536 2.120269 7 1 0 -3.653097 0.728286 1.210245 8 1 0 -2.348393 2.664028 1.945097 9 1 0 1.122430 0.385672 1.748633 10 1 0 -0.126914 0.743655 3.077774 11 1 0 -1.478423 -1.203152 2.335253 12 1 0 -0.221103 -1.574171 1.018843 13 1 0 -0.051976 1.571063 0.147799 14 1 0 0.094755 2.776967 1.544796 15 1 0 -1.164551 -0.075432 -0.481104 16 1 0 -2.565404 -1.169318 0.041743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382038 0.000000 3 C 2.421549 1.398407 0.000000 4 C 2.825294 2.421823 1.384664 0.000000 5 C 2.912363 3.046990 2.700378 2.104924 0.000000 6 C 2.137435 2.717808 3.043308 2.886301 1.382892 7 H 3.398166 2.153295 1.101227 2.154326 3.414357 8 H 2.151302 1.101370 2.152609 3.398592 3.891208 9 H 2.398359 3.398987 3.865851 3.545627 2.156456 10 H 2.414989 2.771405 3.334002 3.570364 2.155623 11 H 3.586738 3.330447 2.753427 2.397528 1.099721 12 H 3.587741 3.881449 3.392000 2.376232 1.100943 13 H 1.099891 2.169251 2.761547 2.664649 2.926978 14 H 1.097836 2.154120 3.408650 3.911188 3.689937 15 H 2.664314 2.759545 2.169381 1.100801 2.368877 16 H 3.913585 3.409669 2.155454 1.098660 2.554350 6 7 8 9 10 6 C 0.000000 7 H 3.887004 0.000000 8 H 3.438651 2.447316 0.000000 9 H 1.100142 4.817977 4.156455 0.000000 10 H 1.099338 3.990221 3.147342 1.858932 0.000000 11 H 2.154101 3.118542 3.982983 3.103695 2.483540 12 H 2.155622 4.137213 4.831733 2.485691 3.101675 13 H 2.377728 3.848004 3.114223 2.312369 3.045483 14 H 2.590168 4.284321 2.478299 2.610740 2.556075 15 H 2.908994 3.114399 3.846111 3.227170 3.796472 16 H 3.663399 2.479794 4.285370 4.351044 4.338569 11 12 13 14 15 11 H 0.000000 12 H 1.857806 0.000000 13 H 3.809983 3.267999 0.000000 14 H 4.352133 4.394178 1.851306 0.000000 15 H 3.049940 2.320809 2.084295 3.718373 0.000000 16 H 2.538278 2.571843 3.719981 4.990870 1.852659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.512000 -1.382385 0.512527 2 6 0 -1.311113 -0.592098 -0.291771 3 6 0 -1.187798 0.800856 -0.287884 4 6 0 -0.257206 1.431385 0.520649 5 6 0 1.502963 0.575681 -0.254128 6 6 0 1.398188 -0.803235 -0.251932 7 1 0 -1.715772 1.376855 -1.063880 8 1 0 -1.931318 -1.060937 -1.071868 9 1 0 1.886198 -1.392970 0.538240 10 1 0 1.201164 -1.343009 -1.189146 11 1 0 1.390466 1.133299 -1.195294 12 1 0 2.093497 1.084019 0.523648 13 1 0 -0.184480 -1.043223 1.506237 14 1 0 -0.485744 -2.470046 0.365733 15 1 0 -0.004193 1.033241 1.515249 16 1 0 -0.048026 2.501549 0.386314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735121 3.8576956 2.4587467 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0100011928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.873309 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.443300 Diff=-0.543D+01 RMSDP= 0.595D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 3.075495 Diff=-0.368D+00 RMSDP= 0.256D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.026921 Diff=-0.486D-01 RMSDP= 0.305D-03. It= 5 PL= 0.565D-03 DiagD=F ESCF= 3.039339 Diff= 0.124D-01 RMSDP= 0.164D-03. It= 6 PL= 0.243D-03 DiagD=F ESCF= 3.039175 Diff=-0.164D-03 RMSDP= 0.182D-03. It= 7 PL= 0.622D-04 DiagD=F ESCF= 3.039041 Diff=-0.135D-03 RMSDP= 0.466D-04. It= 8 PL= 0.341D-04 DiagD=F ESCF= 3.039080 Diff= 0.394D-04 RMSDP= 0.351D-04. 3-point extrapolation. It= 9 PL= 0.203D-04 DiagD=F ESCF= 3.039074 Diff=-0.611D-05 RMSDP= 0.672D-04. It= 10 PL= 0.669D-04 DiagD=F ESCF= 3.039068 Diff=-0.597D-05 RMSDP= 0.446D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= 3.039079 Diff= 0.109D-04 RMSDP= 0.335D-04. It= 12 PL= 0.160D-04 DiagD=F ESCF= 3.039073 Diff=-0.556D-05 RMSDP= 0.707D-04. It= 13 PL= 0.345D-05 DiagD=F ESCF= 3.039057 Diff=-0.157D-04 RMSDP= 0.809D-05. 4-point extrapolation. It= 14 PL= 0.256D-05 DiagD=F ESCF= 3.039066 Diff= 0.870D-05 RMSDP= 0.616D-05. It= 15 PL= 0.405D-05 DiagD=F ESCF= 3.039066 Diff= 0.129D-07 RMSDP= 0.270D-04. It= 16 PL= 0.162D-05 DiagD=F ESCF= 3.039064 Diff=-0.258D-05 RMSDP= 0.357D-05. It= 17 PL= 0.113D-05 DiagD=F ESCF= 3.039066 Diff= 0.221D-05 RMSDP= 0.268D-05. 3-point extrapolation. It= 18 PL= 0.865D-06 DiagD=F ESCF= 3.039066 Diff=-0.355D-07 RMSDP= 0.658D-05. It= 19 PL= 0.340D-05 DiagD=F ESCF= 3.039066 Diff=-0.176D-07 RMSDP= 0.313D-05. It= 20 PL= 0.101D-05 DiagD=F ESCF= 3.039066 Diff= 0.347D-07 RMSDP= 0.236D-05. It= 21 PL= 0.753D-06 DiagD=F ESCF= 3.039066 Diff=-0.276D-07 RMSDP= 0.676D-05. It= 22 PL= 0.245D-06 DiagD=F ESCF= 3.039066 Diff=-0.131D-06 RMSDP= 0.143D-06. It= 23 PL= 0.159D-06 DiagD=F ESCF= 3.039066 Diff= 0.944D-07 RMSDP= 0.111D-06. It= 24 PL= 0.924D-07 DiagD=F ESCF= 3.039066 Diff=-0.565D-10 RMSDP= 0.200D-06. It= 25 PL= 0.310D-07 DiagD=F ESCF= 3.039066 Diff=-0.131D-09 RMSDP= 0.350D-07. Energy= 0.111685796578 NIter= 26. Dipole moment= 0.217586 -0.012153 0.048969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629959 -0.000657533 0.000954388 2 6 0.001438180 -0.000818839 -0.000312266 3 6 0.001987762 -0.001660494 -0.001175275 4 6 -0.002104567 0.002355427 0.001083455 5 6 0.001387254 0.000016896 0.000495691 6 6 -0.000163959 -0.000258261 -0.000672232 7 1 -0.000222963 0.000089097 -0.000251553 8 1 -0.000224773 0.000328106 -0.000078361 9 1 -0.000158292 -0.000165843 0.000213274 10 1 -0.000095840 0.000187801 -0.000286018 11 1 0.000005534 -0.000055136 0.000188496 12 1 0.000121203 0.000185480 0.000258919 13 1 0.000037543 -0.000076779 -0.000249761 14 1 0.000095883 0.000521868 0.000152413 15 1 -0.000075827 -0.000030586 -0.000038255 16 1 -0.000397179 0.000038796 -0.000282916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355427 RMS 0.000791614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002675357 RMS 0.000358091 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 Eigenvalues --- -0.04614 0.00221 0.01279 0.01387 0.01459 Eigenvalues --- 0.01729 0.02457 0.02850 0.03469 0.03623 Eigenvalues --- 0.04101 0.04207 0.04735 0.05138 0.05854 Eigenvalues --- 0.06183 0.06729 0.07538 0.07665 0.08028 Eigenvalues --- 0.08368 0.08578 0.08624 0.09680 0.14234 Eigenvalues --- 0.15657 0.16057 0.18742 0.33168 0.33855 Eigenvalues --- 0.34336 0.34821 0.34997 0.35372 0.36043 Eigenvalues --- 0.36865 0.37161 0.37497 0.39096 0.43586 Eigenvalues --- 0.49641 0.620861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06863 0.35709 0.13949 0.08216 -0.03170 R6 R7 R8 R9 R10 1 -0.03314 0.03950 -0.00406 -0.00223 -0.06488 R11 R12 R13 R14 R15 1 -0.00615 -0.13787 0.32913 0.06940 0.11261 R16 R17 R18 R19 R20 1 -0.01745 -0.01352 -0.08104 -0.00798 -0.00741 R21 R22 R23 R24 R25 1 0.13463 0.18371 0.09067 -0.00285 0.00081 R26 R27 A1 A2 A3 1 0.15524 0.02099 0.06500 0.02801 -0.00860 A4 A5 A6 A7 A8 1 -0.00403 0.01201 -0.01438 -0.01291 -0.00922 A9 A10 A11 A12 A13 1 0.01684 0.06610 0.01601 0.00455 0.07020 A14 A15 A16 A17 A18 1 0.04411 -0.00610 0.03807 0.05525 0.00335 A19 A20 A21 A22 A23 1 -0.02773 -0.07895 -0.11878 -0.04313 -0.05395 A24 A25 A26 A27 A28 1 -0.11896 -0.04138 -0.12021 -0.09530 -0.01762 A29 A30 D1 D2 D3 1 -0.09528 -0.12845 -0.13540 -0.17720 0.11536 D4 D5 D6 D7 D8 1 0.07355 -0.02399 -0.05463 0.01459 -0.01605 D9 D10 D11 D12 D13 1 0.17858 -0.06480 0.21238 -0.03100 0.31427 D14 D15 D16 D17 D18 1 0.05542 0.04471 -0.21413 -0.03698 -0.07879 D19 D20 D21 D22 D23 1 -0.01067 -0.01334 -0.01087 -0.06167 -0.06434 D24 D25 D26 D27 D28 1 -0.06187 -0.02836 -0.03103 -0.02857 0.10215 D29 D30 D31 D32 D33 1 0.13595 -0.09980 -0.08736 -0.09738 -0.04671 D34 D35 D36 D37 D38 1 -0.03427 -0.04429 -0.06360 -0.05116 -0.06118 D39 D40 D41 D42 D43 1 0.05753 0.17027 -0.08857 0.20152 -0.06803 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02351 -0.06863 0.00014 -0.04614 2 R2 -0.36966 0.35709 0.00055 0.00221 3 R3 -0.23030 0.13949 -0.00002 0.01279 4 R4 -0.23664 0.08216 -0.00013 0.01387 5 R5 0.01129 -0.03170 0.00002 0.01459 6 R6 0.00951 -0.03314 -0.00019 0.01729 7 R7 -0.06880 0.03950 -0.00009 0.02457 8 R8 0.01071 -0.00406 -0.00050 0.02850 9 R9 -0.12396 -0.00223 -0.00004 0.03469 10 R10 0.00919 -0.06488 0.00021 0.03623 11 R11 0.01066 -0.00615 0.00031 0.04101 12 R12 -0.07948 -0.13787 0.00028 0.04207 13 R13 -0.34503 0.32913 -0.00015 0.04735 14 R14 -0.24243 0.06940 0.00019 0.05138 15 R15 -0.25580 0.11261 0.00060 0.05854 16 R16 0.01071 -0.01745 0.00013 0.06183 17 R17 0.01234 -0.01352 0.00040 0.06729 18 R18 0.00723 -0.08104 -0.00006 0.07538 19 R19 0.00952 -0.00798 0.00023 0.07665 20 R20 0.01342 -0.00741 0.00017 0.08028 21 R21 -0.11228 0.13463 -0.00005 0.08368 22 R22 -0.15211 0.18371 -0.00022 0.08578 23 R23 -0.32052 0.09067 -0.00016 0.08624 24 R24 0.00924 -0.00285 0.00032 0.09680 25 R25 0.01390 0.00081 0.00009 0.14234 26 R26 -0.15488 0.15524 0.00000 0.15657 27 R27 0.02225 0.02099 0.00008 0.16057 28 A1 -0.00825 0.06500 -0.00004 0.18742 29 A2 -0.00941 0.02801 0.00071 0.33168 30 A3 -0.01907 -0.00860 0.00004 0.33855 31 A4 0.00943 -0.00403 -0.00017 0.34336 32 A5 -0.00509 0.01201 0.00036 0.34821 33 A6 -0.00915 -0.01438 0.00104 0.34997 34 A7 0.01246 -0.01291 0.00051 0.35372 35 A8 -0.00905 -0.00922 0.00012 0.36043 36 A9 -0.00746 0.01684 0.00155 0.36865 37 A10 -0.00707 0.06610 0.00021 0.37161 38 A11 -0.01398 0.01601 0.00090 0.37497 39 A12 -0.01931 0.00455 -0.00194 0.39096 40 A13 -0.01188 0.07020 0.00057 0.43586 41 A14 -0.01797 0.04411 -0.00059 0.49641 42 A15 -0.01845 -0.00610 -0.00117 0.62086 43 A16 -0.01392 0.03807 0.000001000.00000 44 A17 -0.00606 0.05525 0.000001000.00000 45 A18 -0.02544 0.00335 0.000001000.00000 46 A19 0.03076 -0.02773 0.000001000.00000 47 A20 0.08991 -0.07895 0.000001000.00000 48 A21 -0.02254 -0.11878 0.000001000.00000 49 A22 0.03064 -0.04313 0.000001000.00000 50 A23 0.08034 -0.05395 0.000001000.00000 51 A24 -0.00893 -0.11896 0.000001000.00000 52 A25 0.05150 -0.04138 0.000001000.00000 53 A26 0.03269 -0.12021 0.000001000.00000 54 A27 0.02373 -0.09530 0.000001000.00000 55 A28 0.01083 -0.01762 0.000001000.00000 56 A29 0.05073 -0.09528 0.000001000.00000 57 A30 0.04680 -0.12845 0.000001000.00000 58 D1 0.17239 -0.13540 0.000001000.00000 59 D2 0.14114 -0.17720 0.000001000.00000 60 D3 0.05823 0.11536 0.000001000.00000 61 D4 0.02699 0.07355 0.000001000.00000 62 D5 0.00836 -0.02399 0.000001000.00000 63 D6 -0.01738 -0.05463 0.000001000.00000 64 D7 0.03885 0.01459 0.000001000.00000 65 D8 0.01310 -0.01605 0.000001000.00000 66 D9 -0.20412 0.17858 0.000001000.00000 67 D10 -0.08668 -0.06480 0.000001000.00000 68 D11 -0.17793 0.21238 0.000001000.00000 69 D12 -0.06049 -0.03100 0.000001000.00000 70 D13 -0.16769 0.31427 0.000001000.00000 71 D14 -0.04033 0.05542 0.000001000.00000 72 D15 -0.04201 0.04471 0.000001000.00000 73 D16 0.08535 -0.21413 0.000001000.00000 74 D17 0.04802 -0.03698 0.000001000.00000 75 D18 0.01677 -0.07879 0.000001000.00000 76 D19 -0.01511 -0.01067 0.000001000.00000 77 D20 -0.00648 -0.01334 0.000001000.00000 78 D21 -0.03144 -0.01087 0.000001000.00000 79 D22 -0.02367 -0.06167 0.000001000.00000 80 D23 -0.01504 -0.06434 0.000001000.00000 81 D24 -0.04000 -0.06187 0.000001000.00000 82 D25 -0.02175 -0.02836 0.000001000.00000 83 D26 -0.01313 -0.03103 0.000001000.00000 84 D27 -0.03808 -0.02857 0.000001000.00000 85 D28 -0.09108 0.10215 0.000001000.00000 86 D29 -0.06489 0.13595 0.000001000.00000 87 D30 0.07596 -0.09980 0.000001000.00000 88 D31 0.09097 -0.08736 0.000001000.00000 89 D32 0.07352 -0.09738 0.000001000.00000 90 D33 0.08676 -0.04671 0.000001000.00000 91 D34 0.10177 -0.03427 0.000001000.00000 92 D35 0.08432 -0.04429 0.000001000.00000 93 D36 0.08335 -0.06360 0.000001000.00000 94 D37 0.09836 -0.05116 0.000001000.00000 95 D38 0.08091 -0.06118 0.000001000.00000 96 D39 -0.03327 0.05753 0.000001000.00000 97 D40 -0.09736 0.17027 0.000001000.00000 98 D41 0.03000 -0.08857 0.000001000.00000 99 D42 -0.10360 0.20152 0.000001000.00000 100 D43 0.02208 -0.06803 0.000001000.00000 RFO step: Lambda0=4.343817442D-07 Lambda=-1.84300882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02344362 RMS(Int)= 0.00043838 Iteration 2 RMS(Cart)= 0.00037911 RMS(Int)= 0.00016434 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 -0.00145 0.00000 -0.00980 -0.00951 2.60217 R2 4.03917 -0.00008 0.00000 -0.01087 -0.01086 4.02831 R3 4.53224 -0.00001 0.00000 0.00437 0.00461 4.53685 R4 4.56367 -0.00005 0.00000 -0.02472 -0.02442 4.53925 R5 2.07849 0.00028 0.00000 0.00415 0.00421 2.08271 R6 2.07461 0.00049 0.00000 0.00814 0.00814 2.08275 R7 2.64261 -0.00041 0.00000 -0.00137 -0.00134 2.64126 R8 2.08129 0.00027 0.00000 0.00399 0.00399 2.08528 R9 5.23720 -0.00015 0.00000 0.05102 0.05050 5.28770 R10 2.61664 -0.00268 0.00000 -0.02374 -0.02377 2.59287 R11 2.08102 0.00012 0.00000 0.00282 0.00282 2.08384 R12 5.20322 -0.00021 0.00000 0.03398 0.03403 5.23725 R13 3.97773 0.00044 0.00000 0.01151 0.01155 3.98928 R14 4.53067 0.00038 0.00000 0.02158 0.02176 4.55244 R15 4.49043 0.00039 0.00000 0.01349 0.01351 4.50394 R16 2.08021 -0.00004 0.00000 0.00110 0.00110 2.08131 R17 2.07617 -0.00006 0.00000 0.00116 0.00112 2.07729 R18 2.61329 -0.00043 0.00000 -0.00309 -0.00273 2.61055 R19 2.07817 -0.00001 0.00000 -0.00037 -0.00047 2.07770 R20 2.08048 -0.00042 0.00000 -0.00201 -0.00202 2.07846 R21 5.53119 -0.00031 0.00000 0.07240 0.07190 5.60309 R22 4.47653 0.00015 0.00000 0.00355 0.00361 4.48014 R23 4.82702 0.00045 0.00000 0.02438 0.02444 4.85146 R24 2.07897 -0.00024 0.00000 -0.00188 -0.00199 2.07697 R25 2.07745 -0.00008 0.00000 -0.00183 -0.00183 2.07561 R26 4.49325 0.00009 0.00000 0.00412 0.00424 4.49749 R27 5.49720 -0.00030 0.00000 0.01396 0.01382 5.51102 A1 2.11956 -0.00017 0.00000 0.00668 0.00653 2.12609 A2 2.09733 0.00003 0.00000 -0.01773 -0.01793 2.07940 A3 2.00334 0.00002 0.00000 -0.00140 -0.00169 2.00166 A4 2.11413 0.00011 0.00000 0.01691 0.01675 2.13087 A5 2.08793 0.00001 0.00000 -0.00802 -0.00793 2.08000 A6 2.06650 -0.00009 0.00000 -0.01046 -0.01045 2.05605 A7 2.11120 0.00033 0.00000 0.01377 0.01352 2.12471 A8 2.06778 -0.00013 0.00000 -0.00959 -0.00955 2.05823 A9 2.08921 -0.00018 0.00000 -0.00746 -0.00744 2.08177 A10 2.11456 -0.00008 0.00000 0.00238 0.00232 2.11688 A11 2.09453 0.00000 0.00000 -0.00346 -0.00345 2.09108 A12 2.00316 -0.00002 0.00000 -0.00361 -0.00364 1.99952 A13 2.09348 -0.00007 0.00000 -0.00059 -0.00061 2.09287 A14 2.09430 0.00012 0.00000 -0.00632 -0.00625 2.08806 A15 2.01015 0.00000 0.00000 0.00237 0.00232 2.01247 A16 2.09676 0.00015 0.00000 -0.00799 -0.00800 2.08876 A17 2.09649 -0.00012 0.00000 0.00392 0.00399 2.10048 A18 2.01376 -0.00003 0.00000 -0.00099 -0.00108 2.01268 A19 1.72507 0.00019 0.00000 0.01393 0.01360 1.73866 A20 1.54425 0.00002 0.00000 0.00639 0.00643 1.55068 A21 1.77139 0.00011 0.00000 0.01421 0.01467 1.78606 A22 1.73346 0.00029 0.00000 0.00757 0.00752 1.74098 A23 1.56413 -0.00012 0.00000 -0.00386 -0.00385 1.56028 A24 1.76376 0.00005 0.00000 0.00790 0.00793 1.77169 A25 1.91922 -0.00020 0.00000 0.00246 0.00222 1.92144 A26 1.59414 0.00000 0.00000 0.00632 0.00643 1.60057 A27 1.57159 0.00010 0.00000 0.00230 0.00228 1.57388 A28 1.91607 -0.00013 0.00000 0.01139 0.01099 1.92706 A29 1.56509 0.00010 0.00000 0.00804 0.00821 1.57330 A30 1.58250 0.00003 0.00000 -0.00772 -0.00756 1.57494 D1 0.59303 0.00013 0.00000 0.04473 0.04507 0.63810 D2 -2.73442 0.00029 0.00000 0.03371 0.03383 -2.70059 D3 -2.94175 -0.00025 0.00000 0.00708 0.00744 -2.93431 D4 0.01398 -0.00009 0.00000 -0.00394 -0.00380 0.01018 D5 0.00309 0.00003 0.00000 0.00068 0.00072 0.00382 D6 2.95891 0.00012 0.00000 -0.02034 -0.02042 2.93849 D7 -2.95487 -0.00013 0.00000 0.01136 0.01161 -2.94325 D8 0.00095 -0.00005 0.00000 -0.00966 -0.00953 -0.00858 D9 -0.60478 -0.00018 0.00000 -0.02483 -0.02494 -0.62972 D10 2.95314 0.00009 0.00000 -0.01085 -0.01097 2.94217 D11 2.72485 -0.00028 0.00000 -0.00337 -0.00334 2.72150 D12 -0.00042 0.00000 0.00000 0.01061 0.01062 0.01021 D13 2.71191 -0.00002 0.00000 -0.00145 -0.00119 2.71072 D14 -0.00156 -0.00002 0.00000 0.01230 0.01243 0.01087 D15 0.02280 -0.00014 0.00000 0.00931 0.00939 0.03219 D16 -2.69067 -0.00014 0.00000 0.02305 0.02301 -2.66766 D17 -1.04140 0.00002 0.00000 0.02716 0.02749 -1.01391 D18 1.91434 0.00018 0.00000 0.01614 0.01624 1.93058 D19 0.89818 -0.00036 0.00000 -0.04853 -0.04859 0.84958 D20 3.02933 -0.00018 0.00000 -0.05132 -0.05127 2.97806 D21 -1.24013 -0.00021 0.00000 -0.05222 -0.05231 -1.29243 D22 -1.22411 -0.00020 0.00000 -0.05727 -0.05736 -1.28147 D23 0.90704 -0.00002 0.00000 -0.06006 -0.06004 0.84700 D24 2.92077 -0.00004 0.00000 -0.06096 -0.06108 2.85969 D25 3.05206 -0.00023 0.00000 -0.05812 -0.05813 2.99393 D26 -1.09997 -0.00005 0.00000 -0.06092 -0.06081 -1.16078 D27 0.91376 -0.00007 0.00000 -0.06181 -0.06184 0.85192 D28 1.05747 -0.00016 0.00000 -0.02419 -0.02431 1.03316 D29 -1.89609 -0.00026 0.00000 -0.00273 -0.00271 -1.89880 D30 -0.92346 0.00027 0.00000 0.00667 0.00679 -0.91667 D31 1.21746 0.00014 0.00000 0.00949 0.00961 1.22708 D32 -3.05542 0.00014 0.00000 0.01200 0.01210 -3.04332 D33 1.19793 0.00020 0.00000 0.00907 0.00912 1.20705 D34 -2.94433 0.00006 0.00000 0.01189 0.01194 -2.93238 D35 -0.93403 0.00006 0.00000 0.01440 0.01443 -0.91960 D36 -3.07478 0.00016 0.00000 0.00523 0.00523 -3.06955 D37 -0.93385 0.00002 0.00000 0.00805 0.00805 -0.92580 D38 1.07645 0.00002 0.00000 0.01055 0.01054 1.08699 D39 0.01374 -0.00009 0.00000 0.02170 0.02181 0.03554 D40 -1.76024 -0.00020 0.00000 0.00791 0.00815 -1.75209 D41 1.80947 -0.00020 0.00000 0.02166 0.02177 1.83124 D42 -1.79729 0.00009 0.00000 0.01234 0.01246 -1.78483 D43 1.79678 -0.00003 0.00000 0.02309 0.02305 1.81983 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.092533 0.001800 NO RMS Displacement 0.023417 0.001200 NO Predicted change in Energy=-9.780103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503660 2.008890 1.072820 2 6 0 -1.865210 1.928043 1.262020 3 6 0 -2.609702 0.824172 0.836870 4 6 0 -2.021350 -0.244846 0.209447 5 6 0 -0.657274 -0.833280 1.709288 6 6 0 0.104975 0.247637 2.108021 7 1 0 -3.650472 0.735994 1.190440 8 1 0 -2.360734 2.659176 1.923510 9 1 0 1.125398 0.367502 1.717686 10 1 0 -0.090740 0.739997 3.070149 11 1 0 -1.471105 -1.197424 2.352651 12 1 0 -0.225831 -1.581379 1.028167 13 1 0 -0.018909 1.615689 0.164481 14 1 0 0.064755 2.796446 1.593763 15 1 0 -1.178836 -0.106917 -0.486392 16 1 0 -2.592921 -1.171367 0.057043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377008 0.000000 3 C 2.427888 1.397695 0.000000 4 C 2.850986 2.419449 1.372085 0.000000 5 C 2.916611 3.046976 2.705594 2.111038 0.000000 6 C 2.131687 2.724171 3.052489 2.892815 1.381446 7 H 3.396546 2.147851 1.102720 2.139728 3.419219 8 H 2.143658 1.103481 2.147094 3.389180 3.891647 9 H 2.400799 3.403917 3.864629 3.542848 2.149388 10 H 2.402065 2.798129 3.367461 3.588981 2.155946 11 H 3.585299 3.333667 2.771434 2.409045 1.099472 12 H 3.601280 3.880502 3.392066 2.383383 1.099873 13 H 1.102121 2.170481 2.791203 2.733749 2.965028 14 H 1.102144 2.142181 3.408147 3.939241 3.702645 15 H 2.713603 2.769317 2.159937 1.101383 2.370789 16 H 3.938381 3.404097 2.142566 1.099255 2.567284 6 7 8 9 10 6 C 0.000000 7 H 3.896643 0.000000 8 H 3.453880 2.428878 0.000000 9 H 1.099087 4.818995 4.176990 0.000000 10 H 1.098368 4.025545 3.186048 1.856583 0.000000 11 H 2.152225 3.136635 3.981076 3.097419 2.484716 12 H 2.149609 4.138202 4.831331 2.469695 3.094628 13 H 2.379971 3.874882 3.109212 2.297793 3.035606 14 H 2.600482 4.267440 2.451647 2.653316 2.536312 15 H 2.916309 3.103426 3.854320 3.223744 3.814472 16 H 3.674061 2.457851 4.267397 4.353360 4.358099 11 12 13 14 15 11 H 0.000000 12 H 1.858060 0.000000 13 H 3.848450 3.318135 0.000000 14 H 4.345777 4.423764 1.855810 0.000000 15 H 3.055288 2.318652 2.176336 3.781941 0.000000 16 H 2.555183 2.591198 3.795361 5.016800 1.851489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.471339 -1.410744 0.491546 2 6 0 -1.295142 -0.623610 -0.281707 3 6 0 -1.212760 0.771618 -0.271496 4 6 0 -0.300113 1.435040 0.509250 5 6 0 1.488298 0.615704 -0.256752 6 6 0 1.425023 -0.764141 -0.236331 7 1 0 -1.760443 1.327040 -1.050945 8 1 0 -1.911372 -1.097103 -1.065119 9 1 0 1.926516 -1.320030 0.568334 10 1 0 1.264820 -1.326163 -1.166319 11 1 0 1.367658 1.156096 -1.206626 12 1 0 2.065570 1.145178 0.515346 13 1 0 -0.161060 -1.107263 1.504609 14 1 0 -0.437136 -2.496544 0.305562 15 1 0 -0.027324 1.064953 1.510083 16 1 0 -0.131037 2.510635 0.358015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611049 3.8635889 2.4388409 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9279812207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.812939 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.443184 Diff=-0.537D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.082523 Diff=-0.361D+00 RMSDP= 0.251D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.035568 Diff=-0.470D-01 RMSDP= 0.299D-03. It= 5 PL= 0.569D-03 DiagD=F ESCF= 3.047660 Diff= 0.121D-01 RMSDP= 0.171D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.047491 Diff=-0.169D-03 RMSDP= 0.203D-03. It= 7 PL= 0.706D-04 DiagD=F ESCF= 3.047330 Diff=-0.161D-03 RMSDP= 0.555D-04. It= 8 PL= 0.397D-04 DiagD=F ESCF= 3.047373 Diff= 0.438D-04 RMSDP= 0.418D-04. 3-point extrapolation. It= 9 PL= 0.239D-04 DiagD=F ESCF= 3.047365 Diff=-0.867D-05 RMSDP= 0.828D-04. It= 10 PL= 0.791D-04 DiagD=F ESCF= 3.047357 Diff=-0.767D-05 RMSDP= 0.524D-04. It= 11 PL= 0.291D-04 DiagD=F ESCF= 3.047371 Diff= 0.141D-04 RMSDP= 0.394D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.047363 Diff=-0.769D-05 RMSDP= 0.865D-04. 3-point extrapolation. It= 13 PL= 0.353D-05 DiagD=F ESCF= 3.047340 Diff=-0.232D-04 RMSDP= 0.858D-05. It= 14 PL= 0.293D-05 DiagD=F ESCF= 3.047355 Diff= 0.149D-04 RMSDP= 0.629D-05. It= 15 PL= 0.190D-05 DiagD=F ESCF= 3.047353 Diff=-0.170D-05 RMSDP= 0.137D-04. It= 16 PL= 0.813D-06 DiagD=F ESCF= 3.047353 Diff=-0.584D-06 RMSDP= 0.139D-05. 4-point extrapolation. It= 17 PL= 0.533D-06 DiagD=F ESCF= 3.047353 Diff= 0.337D-06 RMSDP= 0.106D-05. It= 18 PL= 0.478D-06 DiagD=F ESCF= 3.047353 Diff= 0.194D-07 RMSDP= 0.726D-06. It= 19 PL= 0.235D-06 DiagD=F ESCF= 3.047353 Diff=-0.288D-07 RMSDP= 0.549D-06. It= 20 PL= 0.166D-06 DiagD=F ESCF= 3.047353 Diff=-0.149D-08 RMSDP= 0.415D-06. 3-point extrapolation. It= 21 PL= 0.129D-06 DiagD=F ESCF= 3.047353 Diff=-0.862D-09 RMSDP= 0.117D-05. It= 22 PL= 0.548D-06 DiagD=F ESCF= 3.047353 Diff=-0.304D-09 RMSDP= 0.471D-06. It= 23 PL= 0.145D-06 DiagD=F ESCF= 3.047353 Diff= 0.623D-09 RMSDP= 0.355D-06. It= 24 PL= 0.114D-06 DiagD=F ESCF= 3.047353 Diff=-0.609D-09 RMSDP= 0.943D-06. It= 25 PL= 0.429D-07 DiagD=F ESCF= 3.047353 Diff=-0.261D-08 RMSDP= 0.391D-07. Energy= 0.111990359483 NIter= 26. Dipole moment= 0.220343 -0.009305 0.042969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003569186 0.002625238 -0.002484000 2 6 -0.003354401 0.000903827 0.002388052 3 6 -0.004417081 0.006146607 0.006277755 4 6 0.003622469 -0.006737043 -0.007503949 5 6 0.001415549 -0.000627858 0.001732354 6 6 0.000384567 -0.000393365 0.000204372 7 1 -0.000564245 0.000717394 -0.000410072 8 1 -0.000050685 -0.000074199 -0.000335067 9 1 0.000774655 0.000591764 -0.000177729 10 1 -0.000609307 0.000572179 0.000295337 11 1 -0.000570115 0.000074902 -0.000343122 12 1 -0.000416825 -0.000351728 -0.000764736 13 1 -0.000926374 -0.000927759 0.001495193 14 1 0.000229910 -0.001930420 -0.000897686 15 1 0.000685626 0.000015727 0.000666555 16 1 0.000227070 -0.000605265 -0.000143256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007503949 RMS 0.002393350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009643236 RMS 0.001180492 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 Eigenvalues --- -0.04886 -0.00063 0.00897 0.01341 0.01454 Eigenvalues --- 0.02194 0.02475 0.03030 0.03467 0.03658 Eigenvalues --- 0.04098 0.04238 0.04763 0.05106 0.05826 Eigenvalues --- 0.06176 0.06773 0.07560 0.07645 0.08034 Eigenvalues --- 0.08367 0.08586 0.08665 0.09724 0.14243 Eigenvalues --- 0.15601 0.16041 0.18809 0.33210 0.33814 Eigenvalues --- 0.34367 0.34825 0.35166 0.35441 0.36031 Eigenvalues --- 0.37050 0.37161 0.37687 0.40009 0.43647 Eigenvalues --- 0.49784 0.620791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06265 0.33572 0.14590 0.05958 -0.03214 R6 R7 R8 R9 R10 1 -0.03333 0.04045 -0.00286 0.02725 -0.04653 R11 R12 R13 R14 R15 1 -0.00400 -0.11428 0.33934 0.09193 0.12690 R16 R17 R18 R19 R20 1 -0.01622 -0.01331 -0.07950 -0.00729 -0.00707 R21 R22 R23 R24 R25 1 0.13372 0.15708 0.13634 -0.00190 0.00194 R26 R27 A1 A2 A3 1 0.12156 -0.01913 0.06786 0.02312 -0.00714 A4 A5 A6 A7 A8 1 -0.00002 0.01112 -0.01851 -0.00956 -0.01522 A9 A10 A11 A12 A13 1 0.01727 0.06550 0.02059 0.00279 0.07041 A14 A15 A16 A17 A18 1 0.04259 -0.00544 0.03286 0.05834 0.00058 A19 A20 A21 A22 A23 1 -0.01652 -0.08671 -0.10131 -0.04411 -0.07341 A24 A25 A26 A27 A28 1 -0.09787 -0.04268 -0.11348 -0.09282 -0.01061 A29 A30 D1 D2 D3 1 -0.08226 -0.13023 -0.12852 -0.17498 0.09512 D4 D5 D6 D7 D8 1 0.04866 -0.02370 -0.06316 0.01899 -0.02047 D9 D10 D11 D12 D13 1 0.19280 -0.04781 0.23657 -0.00403 0.30769 D14 D15 D16 D17 D18 1 0.07146 0.04809 -0.18814 -0.02916 -0.07562 D19 D20 D21 D22 D23 1 -0.03432 -0.03711 -0.03763 -0.08576 -0.08855 D24 D25 D26 D27 D28 1 -0.08907 -0.05021 -0.05301 -0.05353 0.09263 D29 D30 D31 D32 D33 1 0.13640 -0.10867 -0.09446 -0.10508 -0.06041 D34 D35 D36 D37 D38 1 -0.04620 -0.05682 -0.08182 -0.06761 -0.07823 D39 D40 D41 D42 D43 1 0.07761 0.17147 -0.06476 0.21383 -0.04577 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02190 -0.06265 0.00094 -0.04886 2 R2 -0.36947 0.33572 -0.00019 -0.00063 3 R3 -0.22781 0.14590 -0.00134 0.00897 4 R4 -0.23956 0.05958 -0.00005 0.01341 5 R5 0.01209 -0.03214 0.00005 0.01454 6 R6 0.01088 -0.03333 0.00116 0.02194 7 R7 -0.06950 0.04045 -0.00034 0.02475 8 R8 0.01134 -0.00286 0.00129 0.03030 9 R9 -0.11430 0.02725 0.00052 0.03467 10 R10 0.00446 -0.04653 0.00063 0.03658 11 R11 0.01108 -0.00400 0.00021 0.04098 12 R12 -0.07305 -0.11428 -0.00046 0.04238 13 R13 -0.34097 0.33934 -0.00061 0.04763 14 R14 -0.23669 0.09193 -0.00051 0.05106 15 R15 -0.25209 0.12690 -0.00019 0.05826 16 R16 0.01074 -0.01622 0.00051 0.06176 17 R17 0.01233 -0.01331 0.00034 0.06773 18 R18 0.00712 -0.07950 0.00044 0.07560 19 R19 0.00902 -0.00729 -0.00067 0.07645 20 R20 0.01299 -0.00707 -0.00064 0.08034 21 R21 -0.09872 0.13372 0.00027 0.08367 22 R22 -0.15066 0.15708 -0.00038 0.08586 23 R23 -0.31434 0.13634 0.00022 0.08665 24 R24 0.00856 -0.00190 -0.00046 0.09724 25 R25 0.01353 0.00194 -0.00080 0.14243 26 R26 -0.15430 0.12156 0.00000 0.15601 27 R27 0.02498 -0.01913 0.00051 0.16041 28 A1 -0.00873 0.06786 -0.00057 0.18809 29 A2 -0.01363 0.02312 -0.00177 0.33210 30 A3 -0.02056 -0.00714 0.00008 0.33814 31 A4 0.01134 -0.00002 0.00048 0.34367 32 A5 -0.00594 0.01112 -0.00022 0.34825 33 A6 -0.01077 -0.01851 -0.00183 0.35166 34 A7 0.01305 -0.00956 -0.00185 0.35441 35 A8 -0.00994 -0.01522 0.00012 0.36031 36 A9 -0.00833 0.01727 -0.00254 0.37050 37 A10 -0.00756 0.06550 -0.00028 0.37161 38 A11 -0.01448 0.02059 -0.00308 0.37687 39 A12 -0.02032 0.00279 0.00829 0.40009 40 A13 -0.01267 0.07041 -0.00482 0.43647 41 A14 -0.01909 0.04259 0.00208 0.49784 42 A15 -0.01855 -0.00544 0.00253 0.62079 43 A16 -0.01621 0.03286 0.000001000.00000 44 A17 -0.00554 0.05834 0.000001000.00000 45 A18 -0.02581 0.00058 0.000001000.00000 46 A19 0.03280 -0.01652 0.000001000.00000 47 A20 0.08997 -0.08671 0.000001000.00000 48 A21 -0.01859 -0.10131 0.000001000.00000 49 A22 0.03183 -0.04411 0.000001000.00000 50 A23 0.07900 -0.07341 0.000001000.00000 51 A24 -0.00725 -0.09787 0.000001000.00000 52 A25 0.05149 -0.04268 0.000001000.00000 53 A26 0.03428 -0.11348 0.000001000.00000 54 A27 0.02411 -0.09282 0.000001000.00000 55 A28 0.01249 -0.01061 0.000001000.00000 56 A29 0.05245 -0.08226 0.000001000.00000 57 A30 0.04494 -0.13023 0.000001000.00000 58 D1 0.18081 -0.12852 0.000001000.00000 59 D2 0.14733 -0.17498 0.000001000.00000 60 D3 0.06033 0.09512 0.000001000.00000 61 D4 0.02684 0.04866 0.000001000.00000 62 D5 0.00934 -0.02370 0.000001000.00000 63 D6 -0.02068 -0.06316 0.000001000.00000 64 D7 0.04191 0.01899 0.000001000.00000 65 D8 0.01188 -0.02047 0.000001000.00000 66 D9 -0.20862 0.19280 0.000001000.00000 67 D10 -0.08932 -0.04781 0.000001000.00000 68 D11 -0.17806 0.23657 0.000001000.00000 69 D12 -0.05876 -0.00403 0.000001000.00000 70 D13 -0.16721 0.30769 0.000001000.00000 71 D14 -0.03844 0.07146 0.000001000.00000 72 D15 -0.04027 0.04809 0.000001000.00000 73 D16 0.08850 -0.18814 0.000001000.00000 74 D17 0.05414 -0.02916 0.000001000.00000 75 D18 0.02066 -0.07562 0.000001000.00000 76 D19 -0.02307 -0.03432 0.000001000.00000 77 D20 -0.01476 -0.03711 0.000001000.00000 78 D21 -0.04006 -0.03763 0.000001000.00000 79 D22 -0.03376 -0.08576 0.000001000.00000 80 D23 -0.02544 -0.08855 0.000001000.00000 81 D24 -0.05074 -0.08907 0.000001000.00000 82 D25 -0.03204 -0.05021 0.000001000.00000 83 D26 -0.02372 -0.05301 0.000001000.00000 84 D27 -0.04902 -0.05353 0.000001000.00000 85 D28 -0.09621 0.09263 0.000001000.00000 86 D29 -0.06566 0.13640 0.000001000.00000 87 D30 0.07811 -0.10867 0.000001000.00000 88 D31 0.09374 -0.09446 0.000001000.00000 89 D32 0.07660 -0.10508 0.000001000.00000 90 D33 0.08883 -0.06041 0.000001000.00000 91 D34 0.10446 -0.04620 0.000001000.00000 92 D35 0.08732 -0.05682 0.000001000.00000 93 D36 0.08478 -0.08182 0.000001000.00000 94 D37 0.10041 -0.06761 0.000001000.00000 95 D38 0.08327 -0.07823 0.000001000.00000 96 D39 -0.02899 0.07761 0.000001000.00000 97 D40 -0.09505 0.17147 0.000001000.00000 98 D41 0.03372 -0.06476 0.000001000.00000 99 D42 -0.10115 0.21383 0.000001000.00000 100 D43 0.02579 -0.04577 0.000001000.00000 RFO step: Lambda0=1.820106147D-05 Lambda=-8.47529174D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.02582670 RMS(Int)= 0.00060585 Iteration 2 RMS(Cart)= 0.00049095 RMS(Int)= 0.00018180 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60217 0.00362 0.00000 0.01162 0.01188 2.61405 R2 4.02831 0.00043 0.00000 -0.03575 -0.03586 3.99244 R3 4.53685 0.00044 0.00000 0.00529 0.00550 4.54235 R4 4.53925 -0.00057 0.00000 -0.02115 -0.02112 4.51812 R5 2.08271 -0.00104 0.00000 -0.00063 -0.00065 2.08206 R6 2.08275 -0.00169 0.00000 -0.00071 -0.00071 2.08204 R7 2.64126 0.00030 0.00000 -0.00023 -0.00011 2.64115 R8 2.08528 -0.00023 0.00000 0.00100 0.00100 2.08627 R9 5.28770 0.00023 0.00000 0.07414 0.07394 5.36164 R10 2.59287 0.00964 0.00000 0.02977 0.02978 2.62264 R11 2.08384 0.00034 0.00000 0.00243 0.00243 2.08627 R12 5.23725 0.00142 0.00000 0.05280 0.05273 5.28998 R13 3.98928 0.00030 0.00000 0.00090 0.00124 3.99053 R14 4.55244 -0.00058 0.00000 0.04650 0.04672 4.59915 R15 4.50394 -0.00043 0.00000 0.00286 0.00291 4.50685 R16 2.08131 0.00005 0.00000 0.00174 0.00181 2.08312 R17 2.07729 0.00017 0.00000 0.00074 0.00090 2.07819 R18 2.61055 0.00062 0.00000 0.00351 0.00363 2.61419 R19 2.07770 0.00011 0.00000 0.00157 0.00148 2.07919 R20 2.07846 0.00075 0.00000 0.00135 0.00132 2.07978 R21 5.60309 0.00004 0.00000 -0.01325 -0.01347 5.58962 R22 4.48014 -0.00009 0.00000 -0.06688 -0.06695 4.41319 R23 4.85146 0.00041 0.00000 0.06501 0.06475 4.91621 R24 2.07697 0.00064 0.00000 0.00196 0.00186 2.07884 R25 2.07561 0.00083 0.00000 0.00191 0.00196 2.07757 R26 4.49749 -0.00062 0.00000 -0.06509 -0.06493 4.43256 R27 5.51102 0.00046 0.00000 -0.10906 -0.10925 5.40177 A1 2.12609 0.00041 0.00000 -0.00275 -0.00268 2.12341 A2 2.07940 0.00002 0.00000 -0.01075 -0.01136 2.06804 A3 2.00166 -0.00002 0.00000 0.00065 0.00064 2.00230 A4 2.13087 -0.00064 0.00000 0.00087 0.00091 2.13178 A5 2.08000 0.00048 0.00000 0.00282 0.00269 2.08269 A6 2.05605 0.00021 0.00000 0.00011 -0.00004 2.05602 A7 2.12471 -0.00083 0.00000 -0.00285 -0.00295 2.12176 A8 2.05823 0.00005 0.00000 -0.00176 -0.00175 2.05648 A9 2.08177 0.00089 0.00000 0.00664 0.00667 2.08844 A10 2.11688 0.00034 0.00000 -0.00949 -0.00982 2.10707 A11 2.09108 0.00025 0.00000 0.00846 0.00816 2.09925 A12 1.99952 -0.00001 0.00000 -0.00071 -0.00027 1.99925 A13 2.09287 0.00045 0.00000 0.00558 0.00543 2.09829 A14 2.08806 -0.00016 0.00000 -0.00950 -0.00941 2.07865 A15 2.01247 0.00001 0.00000 -0.00582 -0.00597 2.00650 A16 2.08876 -0.00052 0.00000 -0.01507 -0.01526 2.07350 A17 2.10048 0.00066 0.00000 0.00912 0.00896 2.10944 A18 2.01268 -0.00002 0.00000 -0.00933 -0.00962 2.00306 A19 1.73866 -0.00007 0.00000 0.01794 0.01771 1.75637 A20 1.55068 -0.00029 0.00000 -0.01776 -0.01761 1.53308 A21 1.78606 -0.00061 0.00000 0.03089 0.03109 1.81714 A22 1.74098 -0.00119 0.00000 0.00117 0.00085 1.74183 A23 1.56028 -0.00020 0.00000 -0.03695 -0.03687 1.52341 A24 1.77169 0.00002 0.00000 0.03809 0.03808 1.80976 A25 1.92144 0.00034 0.00000 -0.00392 -0.00413 1.91731 A26 1.60057 -0.00049 0.00000 0.02469 0.02479 1.62536 A27 1.57388 -0.00057 0.00000 0.00078 0.00065 1.57453 A28 1.92706 0.00049 0.00000 0.00979 0.00942 1.93648 A29 1.57330 -0.00013 0.00000 0.01961 0.01989 1.59320 A30 1.57494 -0.00072 0.00000 0.00530 0.00535 1.58029 D1 0.63810 -0.00066 0.00000 -0.00142 -0.00140 0.63671 D2 -2.70059 -0.00036 0.00000 0.02137 0.02132 -2.67927 D3 -2.93431 0.00041 0.00000 -0.03590 -0.03567 -2.96998 D4 0.01018 0.00072 0.00000 -0.01311 -0.01295 -0.00277 D5 0.00382 -0.00008 0.00000 0.01075 0.01068 0.01450 D6 2.93849 0.00067 0.00000 0.02279 0.02268 2.96117 D7 -2.94325 -0.00041 0.00000 -0.01203 -0.01199 -2.95524 D8 -0.00858 0.00034 0.00000 0.00000 0.00001 -0.00857 D9 -0.62972 0.00134 0.00000 0.02992 0.02972 -0.60001 D10 2.94217 -0.00025 0.00000 0.03472 0.03489 2.97706 D11 2.72150 0.00068 0.00000 0.01871 0.01850 2.74000 D12 0.01021 -0.00090 0.00000 0.02351 0.02367 0.03388 D13 2.71072 0.00081 0.00000 -0.01274 -0.01247 2.69825 D14 0.01087 0.00048 0.00000 0.02895 0.02903 0.03990 D15 0.03219 0.00008 0.00000 0.01243 0.01258 0.04477 D16 -2.66766 -0.00025 0.00000 0.05412 0.05408 -2.61358 D17 -1.01391 -0.00036 0.00000 0.00903 0.00907 -1.00484 D18 1.93058 -0.00006 0.00000 0.03182 0.03178 1.96237 D19 0.84958 0.00134 0.00000 -0.03963 -0.03983 0.80976 D20 2.97806 0.00084 0.00000 -0.04516 -0.04524 2.93282 D21 -1.29243 0.00082 0.00000 -0.05435 -0.05450 -1.34694 D22 -1.28147 0.00099 0.00000 -0.03498 -0.03507 -1.31655 D23 0.84700 0.00048 0.00000 -0.04051 -0.04049 0.80651 D24 2.85969 0.00046 0.00000 -0.04971 -0.04975 2.80994 D25 2.99393 0.00113 0.00000 -0.03400 -0.03382 2.96011 D26 -1.16078 0.00062 0.00000 -0.03953 -0.03924 -1.20001 D27 0.85192 0.00060 0.00000 -0.04873 -0.04850 0.80342 D28 1.03316 0.00043 0.00000 -0.01557 -0.01560 1.01756 D29 -1.89880 -0.00023 0.00000 -0.02678 -0.02682 -1.92562 D30 -0.91667 -0.00072 0.00000 -0.02582 -0.02560 -0.94227 D31 1.22708 -0.00036 0.00000 -0.00953 -0.00934 1.21773 D32 -3.04332 -0.00037 0.00000 -0.01490 -0.01470 -3.05803 D33 1.20705 -0.00052 0.00000 -0.04260 -0.04231 1.16475 D34 -2.93238 -0.00016 0.00000 -0.02632 -0.02605 -2.95844 D35 -0.91960 -0.00018 0.00000 -0.03168 -0.03141 -0.95101 D36 -3.06955 -0.00058 0.00000 -0.04828 -0.04845 -3.11800 D37 -0.92580 -0.00021 0.00000 -0.03199 -0.03220 -0.95800 D38 1.08699 -0.00023 0.00000 -0.03736 -0.03756 1.04943 D39 0.03554 0.00056 0.00000 0.04233 0.04245 0.07799 D40 -1.75209 0.00066 0.00000 0.01878 0.01909 -1.73300 D41 1.83124 0.00033 0.00000 0.06047 0.06059 1.89183 D42 -1.78483 0.00072 0.00000 0.01081 0.01088 -1.77394 D43 1.81983 -0.00001 0.00000 0.03598 0.03593 1.85576 Item Value Threshold Converged? Maximum Force 0.009643 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.121428 0.001800 NO RMS Displacement 0.025778 0.001200 NO Predicted change in Energy=-2.708981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507825 2.005557 1.093736 2 6 0 -1.877425 1.927378 1.271482 3 6 0 -2.622620 0.829183 0.833262 4 6 0 -2.021165 -0.254197 0.208244 5 6 0 -0.663298 -0.832175 1.718673 6 6 0 0.115343 0.249478 2.089422 7 1 0 -3.674187 0.755918 1.161388 8 1 0 -2.382237 2.668053 1.915997 9 1 0 1.128313 0.341743 1.670445 10 1 0 -0.026483 0.738938 3.063591 11 1 0 -1.462643 -1.192843 2.383151 12 1 0 -0.236593 -1.594361 1.049153 13 1 0 -0.019091 1.614822 0.186883 14 1 0 0.042943 2.812774 1.602601 15 1 0 -1.147927 -0.111602 -0.449231 16 1 0 -2.596720 -1.170336 0.011170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383297 0.000000 3 C 2.433939 1.397636 0.000000 4 C 2.860207 2.431133 1.387843 0.000000 5 C 2.909886 3.047822 2.717169 2.111695 0.000000 6 C 2.112709 2.730476 3.067644 2.890880 1.383369 7 H 3.404706 2.147742 1.104006 2.159004 3.449357 8 H 2.151381 1.104009 2.147450 3.403872 3.904521 9 H 2.403708 3.421676 3.874012 3.523122 2.142493 10 H 2.390887 2.837257 3.423804 3.621889 2.163962 11 H 3.578272 3.338208 2.799338 2.433767 1.100258 12 H 3.610397 3.891582 3.407830 2.384925 1.100573 13 H 1.101778 2.174270 2.795245 2.738976 2.957900 14 H 1.101766 2.140415 3.410534 3.951086 3.714552 15 H 2.696820 2.765947 2.169005 1.102339 2.335358 16 H 3.952433 3.420761 2.162078 1.099732 2.601545 6 7 8 9 10 6 C 0.000000 7 H 3.934243 0.000000 8 H 3.481019 2.427927 0.000000 9 H 1.100074 4.847132 4.218528 0.000000 10 H 1.099404 4.113928 3.253926 1.852613 0.000000 11 H 2.157917 3.190815 3.996299 3.094504 2.501466 12 H 2.146104 4.165749 4.850092 2.448973 3.089724 13 H 2.345611 3.879060 3.111847 2.266765 3.007104 14 H 2.610119 4.271110 2.449624 2.699745 2.537736 15 H 2.858495 3.119083 3.852832 3.143217 3.784306 16 H 3.700039 2.488854 4.290408 4.349188 4.423654 11 12 13 14 15 11 H 0.000000 12 H 1.855793 0.000000 13 H 3.845831 3.330117 0.000000 14 H 4.349829 4.450538 1.855585 0.000000 15 H 3.048035 2.296576 2.158576 3.765655 0.000000 16 H 2.629245 2.612930 3.798967 5.036430 1.852535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.409959 1.428082 0.481430 2 6 0 1.278620 0.667352 -0.280298 3 6 0 1.254193 -0.729963 -0.262997 4 6 0 0.340360 -1.431122 0.511206 5 6 0 -1.462170 -0.665796 -0.278994 6 6 0 -1.450791 0.716345 -0.221836 7 1 0 1.852745 -1.265288 -1.020620 8 1 0 1.901857 1.162014 -1.045621 9 1 0 -1.981469 1.217152 0.601411 10 1 0 -1.347074 1.317770 -1.136287 11 1 0 -1.329288 -1.181405 -1.241831 12 1 0 -2.035593 -1.227888 0.473668 13 1 0 0.100708 1.115145 1.491553 14 1 0 0.367240 2.514344 0.302270 15 1 0 0.015444 -1.041747 1.489965 16 1 0 0.234404 -2.519491 0.394421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568178 3.8476929 2.4250929 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6927010397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.732D+00 DiagD=T ESCF= 100.069620 Diff= 0.957D+02 RMSDP= 0.243D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= 19.925660 Diff=-0.801D+02 RMSDP= 0.455D-01. It= 3 PL= 0.261D-01 DiagD=F ESCF= 6.017553 Diff=-0.139D+02 RMSDP= 0.432D-01. It= 4 PL= 0.624D-02 DiagD=F ESCF= -1.159974 Diff=-0.718D+01 RMSDP= 0.746D-02. It= 5 PL= 0.530D-02 DiagD=F ESCF= 3.140458 Diff= 0.430D+01 RMSDP= 0.356D-02. It= 6 PL= 0.188D-02 DiagD=F ESCF= 3.068192 Diff=-0.723D-01 RMSDP= 0.182D-02. It= 7 PL= 0.562D-03 DiagD=F ESCF= 3.053419 Diff=-0.148D-01 RMSDP= 0.543D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 3.056161 Diff= 0.274D-02 RMSDP= 0.363D-03. It= 9 PL= 0.128D-03 DiagD=F ESCF= 3.055548 Diff=-0.613D-03 RMSDP= 0.645D-03. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.054225 Diff=-0.132D-02 RMSDP= 0.129D-03. It= 11 PL= 0.342D-04 DiagD=F ESCF= 3.054854 Diff= 0.628D-03 RMSDP= 0.723D-04. It= 12 PL= 0.229D-04 DiagD=F ESCF= 3.054828 Diff=-0.252D-04 RMSDP= 0.127D-03. It= 13 PL= 0.165D-04 DiagD=F ESCF= 3.054776 Diff=-0.525D-04 RMSDP= 0.257D-04. 4-point extrapolation. It= 14 PL= 0.679D-05 DiagD=F ESCF= 3.054800 Diff= 0.243D-04 RMSDP= 0.150D-04. It= 15 PL= 0.642D-05 DiagD=F ESCF= 3.054802 Diff= 0.145D-05 RMSDP= 0.538D-04. It= 16 PL= 0.317D-05 DiagD=F ESCF= 3.054791 Diff=-0.110D-04 RMSDP= 0.228D-05. It= 17 PL= 0.427D-05 DiagD=F ESCF= 3.054798 Diff= 0.729D-05 RMSDP= 0.405D-05. It= 18 PL= 0.153D-05 DiagD=F ESCF= 3.054798 Diff=-0.714D-07 RMSDP= 0.473D-05. It= 19 PL= 0.838D-06 DiagD=F ESCF= 3.054798 Diff=-0.782D-07 RMSDP= 0.164D-05. It= 20 PL= 0.513D-06 DiagD=F ESCF= 3.054798 Diff= 0.155D-07 RMSDP= 0.106D-05. 3-point extrapolation. It= 21 PL= 0.336D-06 DiagD=F ESCF= 3.054798 Diff=-0.532D-08 RMSDP= 0.231D-05. It= 22 PL= 0.131D-05 DiagD=F ESCF= 3.054798 Diff=-0.422D-08 RMSDP= 0.115D-05. It= 23 PL= 0.454D-06 DiagD=F ESCF= 3.054798 Diff= 0.814D-08 RMSDP= 0.101D-05. It= 24 PL= 0.314D-06 DiagD=F ESCF= 3.054798 Diff=-0.469D-08 RMSDP= 0.237D-05. It= 25 PL= 0.196D-06 DiagD=F ESCF= 3.054798 Diff=-0.164D-07 RMSDP= 0.257D-06. It= 26 PL= 0.122D-06 DiagD=F ESCF= 3.054798 Diff= 0.107D-07 RMSDP= 0.103D-06. It= 27 PL= 0.331D-07 DiagD=F ESCF= 3.054798 Diff=-0.768D-10 RMSDP= 0.104D-06. It= 28 PL= 0.248D-07 DiagD=F ESCF= 3.054798 Diff=-0.300D-10 RMSDP= 0.404D-07. Energy= 0.112263951394 NIter= 29. Dipole moment= -0.222930 0.001148 0.043153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000759714 -0.001148139 -0.000865091 2 6 -0.003851069 -0.003466362 -0.000668865 3 6 0.003443328 -0.001822297 0.001736472 4 6 0.002429419 0.004628375 0.002998495 5 6 -0.004018747 -0.002749799 -0.001366205 6 6 0.001770117 0.005237573 0.000983342 7 1 0.001025495 -0.000239864 -0.001527280 8 1 0.000731790 -0.000537762 -0.000466166 9 1 0.000960445 0.000916894 -0.000115305 10 1 -0.001490388 -0.000175986 -0.000119659 11 1 -0.000337598 0.001054875 -0.000864255 12 1 -0.000694959 -0.000469002 -0.000762832 13 1 -0.001263828 0.000224370 0.000145783 14 1 0.001181122 -0.002765583 0.000022372 15 1 -0.001371337 0.000685292 -0.000967057 16 1 0.000726495 0.000627416 0.001836254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005237573 RMS 0.001890946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005215041 RMS 0.001089553 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 29 30 31 32 Eigenvalues --- -0.04823 0.00138 0.00940 0.01338 0.01458 Eigenvalues --- 0.02196 0.02477 0.03028 0.03427 0.03681 Eigenvalues --- 0.04122 0.04268 0.04754 0.05072 0.05778 Eigenvalues --- 0.06182 0.06807 0.07524 0.07585 0.08024 Eigenvalues --- 0.08390 0.08563 0.08740 0.09854 0.14405 Eigenvalues --- 0.15660 0.16080 0.18813 0.32994 0.33634 Eigenvalues --- 0.34463 0.34730 0.35205 0.35424 0.36027 Eigenvalues --- 0.37049 0.37161 0.37683 0.40109 0.43890 Eigenvalues --- 0.50000 0.620951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06560 0.35080 0.14374 0.07278 -0.03178 R6 R7 R8 R9 R10 1 -0.03321 0.04112 -0.00322 0.00137 -0.05077 R11 R12 R13 R14 R15 1 -0.00464 -0.13175 0.33433 0.07527 0.12183 R16 R17 R18 R19 R20 1 -0.01648 -0.01392 -0.08057 -0.00788 -0.00738 R21 R22 R23 R24 R25 1 0.13529 0.18070 0.10837 -0.00256 0.00092 R26 R27 A1 A2 A3 1 0.14791 0.02105 0.06928 0.03192 -0.00476 A4 A5 A6 A7 A8 1 -0.00205 0.01181 -0.01669 -0.00932 -0.01381 A9 A10 A11 A12 A13 1 0.01633 0.06803 0.01937 0.00389 0.07183 A14 A15 A16 A17 A18 1 0.04635 -0.00119 0.04053 0.05855 0.00780 A19 A20 A21 A22 A23 1 -0.02406 -0.07897 -0.11387 -0.04388 -0.05690 A24 A25 A26 A27 A28 1 -0.11464 -0.04244 -0.12164 -0.09305 -0.01578 A29 A30 D1 D2 D3 1 -0.09140 -0.13028 -0.12821 -0.17702 0.10629 D4 D5 D6 D7 D8 1 0.05748 -0.02727 -0.06518 0.01813 -0.01978 D9 D10 D11 D12 D13 1 0.17968 -0.06428 0.22162 -0.02234 0.31012 D14 D15 D16 D17 D18 1 0.05931 0.04296 -0.20785 -0.03451 -0.08332 D19 D20 D21 D22 D23 1 -0.01672 -0.01854 -0.01643 -0.07005 -0.07188 D24 D25 D26 D27 D28 1 -0.06976 -0.03602 -0.03785 -0.03573 0.09970 D29 D30 D31 D32 D33 1 0.14164 -0.10095 -0.09176 -0.10233 -0.04375 D34 D35 D36 D37 D38 1 -0.03456 -0.04513 -0.06057 -0.05138 -0.06195 D39 D40 D41 D42 D43 1 0.05954 0.16348 -0.08733 0.20618 -0.06098 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02441 -0.06560 -0.00108 -0.04823 2 R2 -0.37807 0.35080 0.00131 0.00138 3 R3 -0.22753 0.14374 -0.00029 0.00940 4 R4 -0.24557 0.07278 -0.00007 0.01338 5 R5 0.01183 -0.03178 0.00058 0.01458 6 R6 0.01085 -0.03321 0.00114 0.02196 7 R7 -0.07072 0.04112 -0.00052 0.02477 8 R8 0.01161 -0.00322 0.00032 0.03028 9 R9 -0.10144 0.00137 0.00013 0.03427 10 R10 0.00856 -0.05077 -0.00028 0.03681 11 R11 0.01161 -0.00464 -0.00043 0.04122 12 R12 -0.06396 -0.13175 -0.00079 0.04268 13 R13 -0.34247 0.33433 -0.00122 0.04754 14 R14 -0.23021 0.07527 0.00007 0.05072 15 R15 -0.25340 0.12183 0.00119 0.05778 16 R16 0.01127 -0.01648 0.00005 0.06182 17 R17 0.01302 -0.01392 -0.00152 0.06807 18 R18 0.00785 -0.08057 -0.00039 0.07524 19 R19 0.00945 -0.00788 -0.00019 0.07585 20 R20 0.01356 -0.00738 -0.00020 0.08024 21 R21 -0.10130 0.13529 0.00064 0.08390 22 R22 -0.16149 0.18070 0.00033 0.08563 23 R23 -0.30473 0.10837 -0.00136 0.08740 24 R24 0.00871 -0.00256 -0.00071 0.09854 25 R25 0.01464 0.00092 -0.00416 0.14405 26 R26 -0.16650 0.14791 0.00068 0.15660 27 R27 0.00513 0.02105 0.00072 0.16080 28 A1 -0.00955 0.06928 -0.00006 0.18813 29 A2 -0.01723 0.03192 0.00092 0.32994 30 A3 -0.02233 -0.00476 -0.00045 0.33634 31 A4 0.01135 -0.00205 0.00011 0.34463 32 A5 -0.00501 0.01181 -0.00091 0.34730 33 A6 -0.01055 -0.01669 -0.00079 0.35205 34 A7 0.01127 -0.00932 0.00032 0.35424 35 A8 -0.00946 -0.01381 0.00039 0.36027 36 A9 -0.00648 0.01633 -0.00082 0.37049 37 A10 -0.00799 0.06803 -0.00074 0.37161 38 A11 -0.01356 0.01937 -0.00069 0.37683 39 A12 -0.02128 0.00389 -0.00092 0.40109 40 A13 -0.01371 0.07183 0.00586 0.43890 41 A14 -0.02082 0.04635 -0.00628 0.50000 42 A15 -0.02072 -0.00119 -0.00267 0.62095 43 A16 -0.02058 0.04053 0.000001000.00000 44 A17 -0.00512 0.05855 0.000001000.00000 45 A18 -0.02938 0.00780 0.000001000.00000 46 A19 0.03631 -0.02406 0.000001000.00000 47 A20 0.08654 -0.07897 0.000001000.00000 48 A21 -0.01238 -0.11387 0.000001000.00000 49 A22 0.03205 -0.04388 0.000001000.00000 50 A23 0.07212 -0.05690 0.000001000.00000 51 A24 -0.00029 -0.11464 0.000001000.00000 52 A25 0.05140 -0.04244 0.000001000.00000 53 A26 0.03923 -0.12164 0.000001000.00000 54 A27 0.02396 -0.09305 0.000001000.00000 55 A28 0.01435 -0.01578 0.000001000.00000 56 A29 0.05720 -0.09140 0.000001000.00000 57 A30 0.04538 -0.13028 0.000001000.00000 58 D1 0.18093 -0.12821 0.000001000.00000 59 D2 0.15126 -0.17702 0.000001000.00000 60 D3 0.05484 0.10629 0.000001000.00000 61 D4 0.02517 0.05748 0.000001000.00000 62 D5 0.01189 -0.02727 0.000001000.00000 63 D6 -0.01621 -0.06518 0.000001000.00000 64 D7 0.04064 0.01813 0.000001000.00000 65 D8 0.01254 -0.01978 0.000001000.00000 66 D9 -0.20214 0.17968 0.000001000.00000 67 D10 -0.08292 -0.06428 0.000001000.00000 68 D11 -0.17326 0.22162 0.000001000.00000 69 D12 -0.05404 -0.02234 0.000001000.00000 70 D13 -0.16916 0.31012 0.000001000.00000 71 D14 -0.03289 0.05931 0.000001000.00000 72 D15 -0.03712 0.04296 0.000001000.00000 73 D16 0.09915 -0.20785 0.000001000.00000 74 D17 0.05657 -0.03451 0.000001000.00000 75 D18 0.02691 -0.08332 0.000001000.00000 76 D19 -0.03009 -0.01672 0.000001000.00000 77 D20 -0.02250 -0.01854 0.000001000.00000 78 D21 -0.04939 -0.01643 0.000001000.00000 79 D22 -0.04006 -0.07005 0.000001000.00000 80 D23 -0.03247 -0.07188 0.000001000.00000 81 D24 -0.05936 -0.06976 0.000001000.00000 82 D25 -0.03852 -0.03602 0.000001000.00000 83 D26 -0.03093 -0.03785 0.000001000.00000 84 D27 -0.05782 -0.03573 0.000001000.00000 85 D28 -0.09927 0.09970 0.000001000.00000 86 D29 -0.07040 0.14164 0.000001000.00000 87 D30 0.07400 -0.10095 0.000001000.00000 88 D31 0.09308 -0.09176 0.000001000.00000 89 D32 0.07496 -0.10233 0.000001000.00000 90 D33 0.07986 -0.04375 0.000001000.00000 91 D34 0.09894 -0.03456 0.000001000.00000 92 D35 0.08082 -0.04513 0.000001000.00000 93 D36 0.07566 -0.06057 0.000001000.00000 94 D37 0.09474 -0.05138 0.000001000.00000 95 D38 0.07662 -0.06195 0.000001000.00000 96 D39 -0.01939 0.05954 0.000001000.00000 97 D40 -0.08992 0.16348 0.000001000.00000 98 D41 0.04635 -0.08733 0.000001000.00000 99 D42 -0.09863 0.20618 0.000001000.00000 100 D43 0.03341 -0.06098 0.000001000.00000 RFO step: Lambda0=2.408108979D-05 Lambda=-1.21633348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02677246 RMS(Int)= 0.00062078 Iteration 2 RMS(Cart)= 0.00048993 RMS(Int)= 0.00021105 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 0.00026 0.00000 -0.00248 -0.00209 2.61196 R2 3.99244 -0.00215 0.00000 0.03183 0.03171 4.02416 R3 4.54235 -0.00073 0.00000 -0.00634 -0.00603 4.53632 R4 4.51812 -0.00032 0.00000 0.02816 0.02845 4.54657 R5 2.08206 -0.00065 0.00000 -0.00044 -0.00042 2.08164 R6 2.08204 -0.00143 0.00000 -0.00198 -0.00198 2.08006 R7 2.64115 -0.00502 0.00000 0.00291 0.00301 2.64416 R8 2.08627 -0.00097 0.00000 -0.00170 -0.00170 2.08457 R9 5.36164 0.00013 0.00000 -0.08319 -0.08379 5.27785 R10 2.62264 -0.00522 0.00000 0.00065 0.00059 2.62324 R11 2.08627 -0.00141 0.00000 -0.00162 -0.00162 2.08465 R12 5.28998 -0.00139 0.00000 -0.04533 -0.04517 5.24481 R13 3.99053 -0.00099 0.00000 -0.00542 -0.00522 3.98530 R14 4.59915 -0.00012 0.00000 -0.04442 -0.04425 4.55490 R15 4.50685 -0.00010 0.00000 -0.00447 -0.00446 4.50240 R16 2.08312 -0.00064 0.00000 -0.00072 -0.00071 2.08241 R17 2.07819 -0.00006 0.00000 -0.00085 -0.00080 2.07740 R18 2.61419 0.00313 0.00000 -0.00180 -0.00149 2.61270 R19 2.07919 -0.00019 0.00000 -0.00046 -0.00058 2.07861 R20 2.07978 0.00057 0.00000 -0.00064 -0.00064 2.07914 R21 5.58962 -0.00052 0.00000 -0.03247 -0.03299 5.55663 R22 4.41319 0.00058 0.00000 0.04450 0.04455 4.45774 R23 4.91621 -0.00191 0.00000 -0.05312 -0.05322 4.86299 R24 2.07884 0.00135 0.00000 -0.00127 -0.00141 2.07742 R25 2.07757 0.00012 0.00000 -0.00046 -0.00044 2.07713 R26 4.43256 0.00003 0.00000 0.04292 0.04312 4.47568 R27 5.40177 -0.00019 0.00000 0.07681 0.07665 5.47842 A1 2.12341 -0.00048 0.00000 -0.00171 -0.00176 2.12165 A2 2.06804 0.00109 0.00000 0.01566 0.01519 2.08323 A3 2.00230 -0.00027 0.00000 0.00221 0.00199 2.00429 A4 2.13178 -0.00042 0.00000 -0.00890 -0.00903 2.12275 A5 2.08269 -0.00008 0.00000 0.00376 0.00384 2.08653 A6 2.05602 0.00052 0.00000 0.00516 0.00518 2.06119 A7 2.12176 0.00024 0.00000 -0.00403 -0.00424 2.11753 A8 2.05648 0.00077 0.00000 0.00408 0.00418 2.06066 A9 2.08844 -0.00093 0.00000 0.00067 0.00075 2.08920 A10 2.10707 0.00036 0.00000 0.00409 0.00395 2.11101 A11 2.09925 -0.00115 0.00000 -0.00131 -0.00149 2.09775 A12 1.99925 0.00032 0.00000 0.00102 0.00124 2.00049 A13 2.09829 0.00025 0.00000 -0.00416 -0.00427 2.09402 A14 2.07865 0.00032 0.00000 0.00834 0.00845 2.08710 A15 2.00650 -0.00028 0.00000 0.00402 0.00393 2.01043 A16 2.07350 0.00036 0.00000 0.01416 0.01405 2.08755 A17 2.10944 -0.00041 0.00000 -0.00732 -0.00737 2.10206 A18 2.00306 0.00020 0.00000 0.00728 0.00703 2.01009 A19 1.75637 0.00037 0.00000 -0.02050 -0.02092 1.73545 A20 1.53308 0.00118 0.00000 0.00801 0.00815 1.54123 A21 1.81714 -0.00249 0.00000 -0.02435 -0.02385 1.79330 A22 1.74183 0.00094 0.00000 -0.00449 -0.00470 1.73713 A23 1.52341 0.00092 0.00000 0.02636 0.02644 1.54985 A24 1.80976 -0.00059 0.00000 -0.02908 -0.02904 1.78072 A25 1.91731 -0.00134 0.00000 0.00431 0.00400 1.92131 A26 1.62536 0.00048 0.00000 -0.02185 -0.02173 1.60363 A27 1.57453 0.00028 0.00000 0.00035 0.00026 1.57479 A28 1.93648 -0.00134 0.00000 -0.01105 -0.01166 1.92482 A29 1.59320 0.00029 0.00000 -0.01863 -0.01829 1.57490 A30 1.58029 0.00084 0.00000 0.00006 0.00026 1.58055 D1 0.63671 0.00011 0.00000 -0.02796 -0.02768 0.60903 D2 -2.67927 0.00033 0.00000 -0.02728 -0.02722 -2.70649 D3 -2.96998 0.00088 0.00000 0.01233 0.01276 -2.95722 D4 -0.00277 0.00110 0.00000 0.01302 0.01321 0.01044 D5 0.01450 0.00019 0.00000 -0.00386 -0.00386 0.01065 D6 2.96117 0.00056 0.00000 0.00046 0.00038 2.96155 D7 -2.95524 0.00002 0.00000 -0.00443 -0.00420 -2.95945 D8 -0.00857 0.00039 0.00000 -0.00011 0.00003 -0.00854 D9 -0.60001 -0.00064 0.00000 -0.01043 -0.01054 -0.61054 D10 2.97706 0.00053 0.00000 -0.02080 -0.02081 2.95625 D11 2.74000 -0.00120 0.00000 -0.01519 -0.01520 2.72480 D12 0.03388 -0.00004 0.00000 -0.02556 -0.02547 0.00841 D13 2.69825 0.00024 0.00000 0.00366 0.00404 2.70229 D14 0.03990 -0.00018 0.00000 -0.03132 -0.03115 0.00874 D15 0.04477 -0.00032 0.00000 -0.01621 -0.01603 0.02873 D16 -2.61358 -0.00074 0.00000 -0.05119 -0.05123 -2.66481 D17 -1.00484 -0.00143 0.00000 -0.02421 -0.02387 -1.02871 D18 1.96237 -0.00120 0.00000 -0.02352 -0.02341 1.93895 D19 0.80976 0.00003 0.00000 0.05931 0.05908 0.86884 D20 2.93282 0.00021 0.00000 0.06340 0.06335 2.99617 D21 -1.34694 0.00045 0.00000 0.07030 0.07008 -1.27686 D22 -1.31655 0.00026 0.00000 0.06095 0.06080 -1.25574 D23 0.80651 0.00044 0.00000 0.06503 0.06508 0.87159 D24 2.80994 0.00068 0.00000 0.07193 0.07180 2.88175 D25 2.96011 0.00042 0.00000 0.05843 0.05851 3.01862 D26 -1.20001 0.00060 0.00000 0.06251 0.06278 -1.13724 D27 0.80342 0.00084 0.00000 0.06941 0.06951 0.87292 D28 1.01756 0.00109 0.00000 0.01879 0.01869 1.03625 D29 -1.92562 0.00053 0.00000 0.01403 0.01403 -1.91159 D30 -0.94227 -0.00081 0.00000 0.02081 0.02106 -0.92121 D31 1.21773 -0.00072 0.00000 0.00724 0.00744 1.22517 D32 -3.05803 -0.00097 0.00000 0.01063 0.01085 -3.04718 D33 1.16475 -0.00024 0.00000 0.02930 0.02949 1.19424 D34 -2.95844 -0.00015 0.00000 0.01573 0.01587 -2.94257 D35 -0.95101 -0.00040 0.00000 0.01913 0.01928 -0.93173 D36 -3.11800 0.00029 0.00000 0.03512 0.03503 -3.08296 D37 -0.95800 0.00038 0.00000 0.02155 0.02141 -0.93659 D38 1.04943 0.00012 0.00000 0.02495 0.02482 1.07425 D39 0.07799 -0.00028 0.00000 -0.04670 -0.04657 0.03143 D40 -1.73300 0.00004 0.00000 -0.02347 -0.02312 -1.75613 D41 1.89183 -0.00038 0.00000 -0.05845 -0.05832 1.83352 D42 -1.77394 -0.00008 0.00000 -0.01957 -0.01940 -1.79335 D43 1.85576 -0.00064 0.00000 -0.03944 -0.03948 1.81628 Item Value Threshold Converged? Maximum Force 0.005215 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.127150 0.001800 NO RMS Displacement 0.026860 0.001200 NO Predicted change in Energy=-5.471550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504926 2.004741 1.068885 2 6 0 -1.869414 1.930257 1.276430 3 6 0 -2.617478 0.827796 0.848856 4 6 0 -2.017001 -0.246767 0.207202 5 6 0 -0.656420 -0.833633 1.707867 6 6 0 0.102857 0.249481 2.110228 7 1 0 -3.662384 0.744707 1.192671 8 1 0 -2.361326 2.669648 1.930780 9 1 0 1.125333 0.369269 1.724601 10 1 0 -0.093768 0.740143 3.073954 11 1 0 -1.468779 -1.204348 2.350160 12 1 0 -0.220325 -1.579693 1.026890 13 1 0 -0.036088 1.589855 0.162525 14 1 0 0.074495 2.796284 1.568197 15 1 0 -1.164341 -0.095522 -0.474283 16 1 0 -2.582050 -1.173887 0.035001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382191 0.000000 3 C 2.428269 1.399228 0.000000 4 C 2.845726 2.429910 1.388156 0.000000 5 C 2.913352 3.049029 2.709980 2.108931 0.000000 6 C 2.129491 2.722146 3.053806 2.891638 1.382582 7 H 3.401846 2.151113 1.103150 2.159041 3.434007 8 H 2.152019 1.103109 2.151416 3.405107 3.902483 9 H 2.400517 3.406766 3.871152 3.543482 2.149860 10 H 2.405943 2.792916 3.365688 3.590416 2.158597 11 H 3.587330 3.337537 2.775434 2.410348 1.099952 12 H 3.595960 3.886066 3.402064 2.382567 1.100234 13 H 1.101557 2.172037 2.777654 2.701702 2.940441 14 H 1.100718 2.148002 3.411615 3.935330 3.705407 15 H 2.688365 2.768737 2.171364 1.101964 2.358935 16 H 3.935357 3.418290 2.161099 1.099312 2.573383 6 7 8 9 10 6 C 0.000000 7 H 3.906943 0.000000 8 H 3.458555 2.437818 0.000000 9 H 1.099325 4.831785 4.182230 0.000000 10 H 1.099171 4.034138 3.189303 1.855939 0.000000 11 H 2.154350 3.154442 3.997545 3.097904 2.489092 12 H 2.150337 4.156692 4.843325 2.469018 3.096470 13 H 2.368429 3.863354 3.114387 2.297567 3.033440 14 H 2.603998 4.279516 2.465913 2.649364 2.554082 15 H 2.899055 3.118484 3.855291 3.208385 3.799270 16 H 3.679846 2.487634 4.291323 4.356692 4.369244 11 12 13 14 15 11 H 0.000000 12 H 1.857569 0.000000 13 H 3.826999 3.290457 0.000000 14 H 4.358695 4.419175 1.855697 0.000000 15 H 3.049534 2.312455 2.125789 3.750864 0.000000 16 H 2.569097 2.593504 3.759848 5.016989 1.852604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.483647 -1.399307 0.501653 2 6 0 -1.303255 -0.613245 -0.286254 3 6 0 -1.209407 0.782809 -0.278174 4 6 0 -0.277811 1.438935 0.514673 5 6 0 1.494284 0.599076 -0.261151 6 6 0 1.413364 -0.781010 -0.242519 7 1 0 -1.763971 1.344767 -1.048630 8 1 0 -1.933859 -1.087108 -1.057385 9 1 0 1.915584 -1.343775 0.557223 10 1 0 1.243196 -1.341465 -1.172632 11 1 0 1.379910 1.143589 -1.210003 12 1 0 2.083181 1.119079 0.509117 13 1 0 -0.160720 -1.072806 1.502924 14 1 0 -0.464133 -2.488177 0.341771 15 1 0 -0.001695 1.047023 1.506888 16 1 0 -0.098661 2.515326 0.381356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3568502 3.8511365 2.4403789 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.7981582405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.632800 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.463D-01 DiagD=T ESCF= 20.012927 Diff=-0.806D+02 RMSDP= 0.456D-01. It= 3 PL= 0.254D-01 DiagD=F ESCF= 6.043226 Diff=-0.140D+02 RMSDP= 0.429D-01. It= 4 PL= 0.627D-02 DiagD=F ESCF= -1.086173 Diff=-0.713D+01 RMSDP= 0.730D-02. It= 5 PL= 0.521D-02 DiagD=F ESCF= 3.123537 Diff= 0.421D+01 RMSDP= 0.346D-02. It= 6 PL= 0.178D-02 DiagD=F ESCF= 3.055444 Diff=-0.681D-01 RMSDP= 0.182D-02. It= 7 PL= 0.524D-03 DiagD=F ESCF= 3.040851 Diff=-0.146D-01 RMSDP= 0.566D-03. It= 8 PL= 0.212D-03 DiagD=F ESCF= 3.043513 Diff= 0.266D-02 RMSDP= 0.380D-03. It= 9 PL= 0.149D-03 DiagD=F ESCF= 3.042843 Diff=-0.670D-03 RMSDP= 0.693D-03. It= 10 PL= 0.786D-04 DiagD=F ESCF= 3.041330 Diff=-0.151D-02 RMSDP= 0.131D-03. It= 11 PL= 0.331D-04 DiagD=F ESCF= 3.042080 Diff= 0.750D-03 RMSDP= 0.707D-04. It= 12 PL= 0.195D-04 DiagD=F ESCF= 3.042056 Diff=-0.241D-04 RMSDP= 0.111D-03. It= 13 PL= 0.169D-04 DiagD=F ESCF= 3.042015 Diff=-0.412D-04 RMSDP= 0.274D-04. 4-point extrapolation. It= 14 PL= 0.629D-05 DiagD=F ESCF= 3.042030 Diff= 0.155D-04 RMSDP= 0.170D-04. It= 15 PL= 0.873D-05 DiagD=F ESCF= 3.042030 Diff=-0.948D-07 RMSDP= 0.676D-04. It= 16 PL= 0.402D-05 DiagD=F ESCF= 3.042015 Diff=-0.147D-04 RMSDP= 0.427D-05. It= 17 PL= 0.686D-05 DiagD=F ESCF= 3.042028 Diff= 0.122D-04 RMSDP= 0.672D-05. It= 18 PL= 0.267D-05 DiagD=F ESCF= 3.042028 Diff=-0.198D-06 RMSDP= 0.819D-05. It= 19 PL= 0.121D-05 DiagD=F ESCF= 3.042027 Diff=-0.234D-06 RMSDP= 0.278D-05. It= 20 PL= 0.776D-06 DiagD=F ESCF= 3.042027 Diff= 0.494D-07 RMSDP= 0.180D-05. 3-point extrapolation. It= 21 PL= 0.502D-06 DiagD=F ESCF= 3.042027 Diff=-0.152D-07 RMSDP= 0.385D-05. It= 22 PL= 0.214D-05 DiagD=F ESCF= 3.042027 Diff=-0.125D-07 RMSDP= 0.195D-05. It= 23 PL= 0.837D-06 DiagD=F ESCF= 3.042027 Diff= 0.240D-07 RMSDP= 0.171D-05. It= 24 PL= 0.519D-06 DiagD=F ESCF= 3.042027 Diff=-0.135D-07 RMSDP= 0.387D-05. It= 25 PL= 0.338D-06 DiagD=F ESCF= 3.042027 Diff=-0.440D-07 RMSDP= 0.459D-06. It= 26 PL= 0.240D-06 DiagD=F ESCF= 3.042027 Diff= 0.277D-07 RMSDP= 0.188D-06. It= 27 PL= 0.751D-07 DiagD=F ESCF= 3.042027 Diff=-0.194D-09 RMSDP= 0.204D-06. It= 28 PL= 0.524D-07 DiagD=F ESCF= 3.042027 Diff=-0.145D-09 RMSDP= 0.765D-07. Energy= 0.111794633646 NIter= 29. Dipole moment= 0.216617 -0.010448 0.047486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438384 -0.000338968 -0.000010309 2 6 -0.001648474 -0.002642209 -0.001400765 3 6 0.003876633 -0.003062909 -0.000459770 4 6 -0.000983813 0.005766001 0.002892058 5 6 -0.001032666 -0.001034748 0.000011857 6 6 0.000477373 0.002112811 0.000100338 7 1 0.000862626 -0.000210681 -0.000990012 8 1 0.000458785 -0.000492250 -0.000300761 9 1 0.000750098 0.000432589 -0.000106536 10 1 -0.000651069 0.000092550 -0.000136496 11 1 -0.000205281 0.000291280 -0.000348550 12 1 -0.000241535 -0.000332396 -0.000441442 13 1 -0.000741595 0.000079436 0.000669034 14 1 0.000264172 -0.001634163 -0.000311310 15 1 -0.000764450 0.000325221 0.000179133 16 1 0.000017581 0.000648436 0.000653531 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766001 RMS 0.001410928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006559038 RMS 0.000913977 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 Eigenvalues --- -0.04853 -0.00149 0.00373 0.01339 0.01482 Eigenvalues --- 0.02130 0.02464 0.02916 0.03445 0.03600 Eigenvalues --- 0.04066 0.04220 0.04734 0.05078 0.05703 Eigenvalues --- 0.06180 0.06681 0.07534 0.07627 0.08033 Eigenvalues --- 0.08374 0.08557 0.08645 0.09750 0.14301 Eigenvalues --- 0.15665 0.16078 0.18790 0.33245 0.33779 Eigenvalues --- 0.34398 0.34794 0.35153 0.35450 0.36040 Eigenvalues --- 0.37071 0.37165 0.37676 0.41132 0.45178 Eigenvalues --- 0.50783 0.624221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06506 0.35571 0.14686 0.07455 -0.02879 R6 R7 R8 R9 R10 1 -0.02926 0.04806 -0.00146 -0.02046 -0.03813 R11 R12 R13 R14 R15 1 -0.00219 -0.13114 0.34176 0.07185 0.13347 R16 R17 R18 R19 R20 1 -0.01443 -0.01303 -0.08340 -0.00735 -0.00925 R21 R22 R23 R24 R25 1 0.11959 0.17529 0.12368 -0.00536 0.00096 R26 R27 A1 A2 A3 1 0.14140 0.02687 0.06784 0.02543 -0.00502 A4 A5 A6 A7 A8 1 -0.00133 0.01358 -0.01823 -0.00918 -0.01789 A9 A10 A11 A12 A13 1 0.01880 0.06466 0.02501 0.00051 0.06517 A14 A15 A16 A17 A18 1 0.04634 -0.00115 0.03987 0.05471 0.00431 A19 A20 A21 A22 A23 1 -0.02953 -0.08601 -0.10141 -0.04825 -0.06471 A24 A25 A26 A27 A28 1 -0.10752 -0.03681 -0.12584 -0.08986 -0.01415 A29 A30 D1 D2 D3 1 -0.09056 -0.13181 -0.14650 -0.18882 0.09296 D4 D5 D6 D7 D8 1 0.05063 -0.02146 -0.06886 0.01724 -0.03016 D9 D10 D11 D12 D13 1 0.18600 -0.06086 0.23815 -0.00870 0.30510 D14 D15 D16 D17 D18 1 0.05321 0.04049 -0.21139 -0.03957 -0.08189 D19 D20 D21 D22 D23 1 -0.00455 -0.00400 -0.00204 -0.05624 -0.05569 D24 D25 D26 D27 D28 1 -0.05373 -0.02335 -0.02280 -0.02084 0.09349 D29 D30 D31 D32 D33 1 0.14565 -0.08881 -0.08482 -0.09190 -0.03866 D34 D35 D36 D37 D38 1 -0.03467 -0.04175 -0.06088 -0.05689 -0.06397 D39 D40 D41 D42 D43 1 0.05131 0.15432 -0.09756 0.20208 -0.06252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02356 -0.06506 -0.00018 -0.04853 2 R2 -0.37205 0.35571 -0.00103 -0.00149 3 R3 -0.22922 0.14686 0.00024 0.00373 4 R4 -0.23977 0.07455 -0.00002 0.01339 5 R5 0.01182 -0.02879 0.00036 0.01482 6 R6 0.01048 -0.02926 0.00064 0.02130 7 R7 -0.06913 0.04806 -0.00023 0.02464 8 R8 0.01130 -0.00146 0.00025 0.02916 9 R9 -0.11635 -0.02046 0.00003 0.03445 10 R10 0.00977 -0.03813 0.00001 0.03600 11 R11 0.01131 -0.00219 -0.00015 0.04066 12 R12 -0.07205 -0.13114 -0.00035 0.04220 13 R13 -0.34350 0.34176 -0.00059 0.04734 14 R14 -0.23797 0.07185 -0.00011 0.05078 15 R15 -0.25361 0.13347 -0.00024 0.05703 16 R16 0.01099 -0.01443 0.00029 0.06180 17 R17 0.01259 -0.01303 -0.00045 0.06681 18 R18 0.00732 -0.08340 -0.00008 0.07534 19 R19 0.00948 -0.00735 -0.00013 0.07627 20 R20 0.01324 -0.00925 -0.00017 0.08033 21 R21 -0.10747 0.11959 0.00037 0.08374 22 R22 -0.15464 0.17529 -0.00004 0.08557 23 R23 -0.31384 0.12368 0.00042 0.08645 24 R24 0.00884 -0.00536 -0.00032 0.09750 25 R25 0.01400 0.00096 -0.00215 0.14301 26 R26 -0.15821 0.14140 -0.00033 0.15665 27 R27 0.01889 0.02687 0.00042 0.16078 28 A1 -0.00874 0.06784 0.00012 0.18790 29 A2 -0.01291 0.02543 0.00079 0.33245 30 A3 -0.02032 -0.00502 -0.00022 0.33779 31 A4 0.01034 -0.00133 -0.00002 0.34398 32 A5 -0.00477 0.01358 -0.00043 0.34794 33 A6 -0.00973 -0.01823 -0.00044 0.35153 34 A7 0.01238 -0.00918 0.00038 0.35450 35 A8 -0.00972 -0.01789 0.00013 0.36040 36 A9 -0.00704 0.01880 -0.00029 0.37071 37 A10 -0.00757 0.06466 -0.00044 0.37165 38 A11 -0.01352 0.02501 -0.00053 0.37676 39 A12 -0.02034 0.00051 -0.00155 0.41132 40 A13 -0.01282 0.06517 -0.00477 0.45178 41 A14 -0.01951 0.04634 -0.00616 0.50783 42 A15 -0.01905 -0.00115 -0.00326 0.62422 43 A16 -0.01645 0.03987 0.000001000.00000 44 A17 -0.00563 0.05471 0.000001000.00000 45 A18 -0.02672 0.00431 0.000001000.00000 46 A19 0.03259 -0.02953 0.000001000.00000 47 A20 0.08873 -0.08601 0.000001000.00000 48 A21 -0.01779 -0.10141 0.000001000.00000 49 A22 0.03096 -0.04825 0.000001000.00000 50 A23 0.07746 -0.06471 0.000001000.00000 51 A24 -0.00557 -0.10752 0.000001000.00000 52 A25 0.05193 -0.03681 0.000001000.00000 53 A26 0.03473 -0.12584 0.000001000.00000 54 A27 0.02441 -0.08986 0.000001000.00000 55 A28 0.01242 -0.01415 0.000001000.00000 56 A29 0.05288 -0.09056 0.000001000.00000 57 A30 0.04605 -0.13181 0.000001000.00000 58 D1 0.17548 -0.14650 0.000001000.00000 59 D2 0.14619 -0.18882 0.000001000.00000 60 D3 0.05608 0.09296 0.000001000.00000 61 D4 0.02678 0.05063 0.000001000.00000 62 D5 0.01034 -0.02146 0.000001000.00000 63 D6 -0.01665 -0.06886 0.000001000.00000 64 D7 0.03879 0.01724 0.000001000.00000 65 D8 0.01180 -0.03016 0.000001000.00000 66 D9 -0.20476 0.18600 0.000001000.00000 67 D10 -0.08656 -0.06086 0.000001000.00000 68 D11 -0.17709 0.23815 0.000001000.00000 69 D12 -0.05889 -0.00870 0.000001000.00000 70 D13 -0.16908 0.30510 0.000001000.00000 71 D14 -0.03857 0.05321 0.000001000.00000 72 D15 -0.04073 0.04049 0.000001000.00000 73 D16 0.08978 -0.21139 0.000001000.00000 74 D17 0.05112 -0.03957 0.000001000.00000 75 D18 0.02182 -0.08189 0.000001000.00000 76 D19 -0.02015 -0.00455 0.000001000.00000 77 D20 -0.01205 -0.00400 0.000001000.00000 78 D21 -0.03767 -0.00204 0.000001000.00000 79 D22 -0.02919 -0.05624 0.000001000.00000 80 D23 -0.02109 -0.05569 0.000001000.00000 81 D24 -0.04671 -0.05373 0.000001000.00000 82 D25 -0.02794 -0.02335 0.000001000.00000 83 D26 -0.01983 -0.02280 0.000001000.00000 84 D27 -0.04546 -0.02084 0.000001000.00000 85 D28 -0.09554 0.09349 0.000001000.00000 86 D29 -0.06787 0.14565 0.000001000.00000 87 D30 0.07692 -0.08881 0.000001000.00000 88 D31 0.09305 -0.08482 0.000001000.00000 89 D32 0.07560 -0.09190 0.000001000.00000 90 D33 0.08584 -0.03866 0.000001000.00000 91 D34 0.10196 -0.03467 0.000001000.00000 92 D35 0.08452 -0.04175 0.000001000.00000 93 D36 0.08201 -0.06088 0.000001000.00000 94 D37 0.09813 -0.05689 0.000001000.00000 95 D38 0.08069 -0.06397 0.000001000.00000 96 D39 -0.02955 0.05131 0.000001000.00000 97 D40 -0.09589 0.15432 0.000001000.00000 98 D41 0.03462 -0.09756 0.000001000.00000 99 D42 -0.10274 0.20208 0.000001000.00000 100 D43 0.02562 -0.06252 0.000001000.00000 RFO step: Lambda0=6.492396292D-07 Lambda=-2.06696505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.169 Iteration 1 RMS(Cart)= 0.02573318 RMS(Int)= 0.00055507 Iteration 2 RMS(Cart)= 0.00049040 RMS(Int)= 0.00011260 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00100 0.00000 -0.00362 -0.00348 2.60848 R2 4.02416 -0.00107 0.00000 -0.01425 -0.01412 4.01004 R3 4.53632 -0.00029 0.00000 -0.00027 -0.00014 4.53618 R4 4.54657 0.00001 0.00000 0.00302 0.00318 4.54976 R5 2.08164 -0.00075 0.00000 -0.00204 -0.00200 2.07964 R6 2.08006 -0.00118 0.00000 -0.00427 -0.00427 2.07578 R7 2.64416 -0.00367 0.00000 -0.00086 -0.00083 2.64333 R8 2.08457 -0.00071 0.00000 -0.00345 -0.00345 2.08113 R9 5.27785 0.00015 0.00000 -0.05539 -0.05570 5.22215 R10 2.62324 -0.00656 0.00000 -0.02181 -0.02176 2.60147 R11 2.08465 -0.00111 0.00000 -0.00376 -0.00376 2.08089 R12 5.24481 -0.00105 0.00000 -0.03781 -0.03780 5.20701 R13 3.98530 -0.00002 0.00000 0.00877 0.00893 3.99424 R14 4.55490 0.00039 0.00000 0.00303 0.00313 4.55803 R15 4.50240 0.00048 0.00000 0.02086 0.02093 4.52333 R16 2.08241 -0.00066 0.00000 -0.00175 -0.00167 2.08074 R17 2.07740 -0.00024 0.00000 -0.00243 -0.00241 2.07499 R18 2.61270 0.00139 0.00000 -0.00004 0.00014 2.61284 R19 2.07861 -0.00007 0.00000 0.00085 0.00079 2.07940 R20 2.07914 0.00018 0.00000 -0.00055 -0.00058 2.07856 R21 5.55663 -0.00072 0.00000 -0.11837 -0.11864 5.43799 R22 4.45774 0.00032 0.00000 -0.05396 -0.05414 4.40361 R23 4.86299 -0.00069 0.00000 0.04054 0.04051 4.90350 R24 2.07742 0.00091 0.00000 0.00088 0.00082 2.07824 R25 2.07713 -0.00001 0.00000 0.00119 0.00119 2.07832 R26 4.47568 0.00001 0.00000 -0.06150 -0.06148 4.41421 R27 5.47842 -0.00072 0.00000 -0.08311 -0.08320 5.39522 A1 2.12165 -0.00042 0.00000 -0.00880 -0.00909 2.11257 A2 2.08323 0.00072 0.00000 0.01592 0.01595 2.09917 A3 2.00429 -0.00022 0.00000 0.00119 0.00116 2.00545 A4 2.12275 -0.00004 0.00000 -0.01154 -0.01169 2.11106 A5 2.08653 -0.00010 0.00000 0.00727 0.00729 2.09382 A6 2.06119 0.00016 0.00000 0.00672 0.00673 2.06793 A7 2.11753 0.00041 0.00000 -0.00999 -0.01014 2.10739 A8 2.06066 0.00042 0.00000 0.00837 0.00828 2.06894 A9 2.08920 -0.00077 0.00000 0.00615 0.00608 2.09528 A10 2.11101 0.00014 0.00000 -0.00625 -0.00661 2.10441 A11 2.09775 -0.00076 0.00000 0.01092 0.01087 2.10863 A12 2.00049 0.00022 0.00000 0.00174 0.00191 2.00240 A13 2.09402 0.00025 0.00000 -0.00738 -0.00741 2.08662 A14 2.08710 0.00031 0.00000 0.01132 0.01139 2.09849 A15 2.01043 -0.00030 0.00000 -0.00305 -0.00306 2.00738 A16 2.08755 0.00043 0.00000 0.01207 0.01218 2.09973 A17 2.10206 -0.00028 0.00000 -0.01091 -0.01091 2.09116 A18 2.01009 0.00003 0.00000 -0.00340 -0.00349 2.00659 A19 1.73545 0.00026 0.00000 -0.00682 -0.00708 1.72837 A20 1.54123 0.00069 0.00000 -0.02566 -0.02562 1.51560 A21 1.79330 -0.00126 0.00000 0.00985 0.00991 1.80321 A22 1.73713 0.00098 0.00000 -0.00545 -0.00559 1.73154 A23 1.54985 0.00034 0.00000 -0.03273 -0.03273 1.51713 A24 1.78072 -0.00032 0.00000 0.02044 0.02044 1.80116 A25 1.92131 -0.00105 0.00000 -0.00633 -0.00648 1.91484 A26 1.60363 0.00024 0.00000 -0.00285 -0.00286 1.60077 A27 1.57479 0.00023 0.00000 0.00725 0.00722 1.58201 A28 1.92482 -0.00101 0.00000 -0.00929 -0.00945 1.91537 A29 1.57490 0.00013 0.00000 0.00651 0.00654 1.58145 A30 1.58055 0.00053 0.00000 0.00823 0.00828 1.58882 D1 0.60903 0.00006 0.00000 -0.06211 -0.06190 0.54713 D2 -2.70649 0.00021 0.00000 -0.04477 -0.04467 -2.75116 D3 -2.95722 0.00024 0.00000 -0.03901 -0.03893 -2.99616 D4 0.01044 0.00039 0.00000 -0.02167 -0.02171 -0.01127 D5 0.01065 0.00008 0.00000 -0.00290 -0.00302 0.00762 D6 2.96155 0.00034 0.00000 0.02492 0.02479 2.98634 D7 -2.95945 -0.00004 0.00000 -0.02009 -0.02009 -2.97954 D8 -0.00854 0.00021 0.00000 0.00773 0.00772 -0.00082 D9 -0.61054 -0.00041 0.00000 0.06108 0.06086 -0.54968 D10 2.95625 0.00061 0.00000 0.04310 0.04310 2.99935 D11 2.72480 -0.00080 0.00000 0.03261 0.03243 2.75723 D12 0.00841 0.00022 0.00000 0.01463 0.01467 0.02307 D13 2.70229 0.00023 0.00000 -0.01336 -0.01327 2.68902 D14 0.00874 -0.00023 0.00000 -0.00689 -0.00680 0.00194 D15 0.02873 -0.00032 0.00000 -0.01471 -0.01470 0.01403 D16 -2.66481 -0.00077 0.00000 -0.00824 -0.00824 -2.67305 D17 -1.02871 -0.00084 0.00000 -0.02543 -0.02539 -1.05410 D18 1.93895 -0.00069 0.00000 -0.00809 -0.00816 1.93079 D19 0.86884 -0.00045 0.00000 0.03312 0.03312 0.90196 D20 2.99617 -0.00016 0.00000 0.04697 0.04700 3.04317 D21 -1.27686 -0.00012 0.00000 0.04372 0.04375 -1.23311 D22 -1.25574 -0.00016 0.00000 0.04707 0.04690 -1.20884 D23 0.87159 0.00013 0.00000 0.06091 0.06078 0.93237 D24 2.88175 0.00017 0.00000 0.05767 0.05753 2.93928 D25 3.01862 -0.00001 0.00000 0.05117 0.05114 3.06976 D26 -1.13724 0.00028 0.00000 0.06502 0.06502 -1.07221 D27 0.87292 0.00032 0.00000 0.06178 0.06177 0.93469 D28 1.03625 0.00063 0.00000 0.01759 0.01754 1.05379 D29 -1.91159 0.00023 0.00000 -0.01088 -0.01089 -1.92248 D30 -0.92121 -0.00031 0.00000 -0.00799 -0.00804 -0.92924 D31 1.22517 -0.00022 0.00000 -0.01916 -0.01919 1.20598 D32 -3.04718 -0.00051 0.00000 -0.02199 -0.02204 -3.06922 D33 1.19424 -0.00003 0.00000 -0.02078 -0.02061 1.17363 D34 -2.94257 0.00006 0.00000 -0.03195 -0.03177 -2.97433 D35 -0.93173 -0.00023 0.00000 -0.03478 -0.03462 -0.96635 D36 -3.08296 0.00025 0.00000 -0.02482 -0.02489 -3.10785 D37 -0.93659 0.00034 0.00000 -0.03599 -0.03604 -0.97263 D38 1.07425 0.00005 0.00000 -0.03882 -0.03889 1.03536 D39 0.03143 -0.00035 0.00000 -0.01716 -0.01712 0.01430 D40 -1.75613 -0.00006 0.00000 -0.02525 -0.02513 -1.78125 D41 1.83352 -0.00052 0.00000 -0.01877 -0.01867 1.81485 D42 -1.79335 -0.00006 0.00000 -0.00528 -0.00526 -1.79861 D43 1.81628 -0.00060 0.00000 -0.00663 -0.00670 1.80959 Item Value Threshold Converged? Maximum Force 0.006559 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.117474 0.001800 NO RMS Displacement 0.025769 0.001200 NO Predicted change in Energy=-4.143297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511528 1.990819 1.054791 2 6 0 -1.869564 1.921709 1.292115 3 6 0 -2.619142 0.819996 0.866710 4 6 0 -2.017630 -0.228246 0.207538 5 6 0 -0.651613 -0.829764 1.704108 6 6 0 0.100145 0.256213 2.113075 7 1 0 -3.664045 0.733032 1.203108 8 1 0 -2.351827 2.663424 1.947944 9 1 0 1.130943 0.385150 1.752109 10 1 0 -0.118963 0.741733 3.075273 11 1 0 -1.465923 -1.198705 2.345669 12 1 0 -0.218599 -1.578997 1.025146 13 1 0 -0.067407 1.527691 0.160721 14 1 0 0.090090 2.789694 1.509174 15 1 0 -1.142691 -0.055599 -0.438262 16 1 0 -2.573860 -1.149819 -0.009255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380347 0.000000 3 C 2.418313 1.398788 0.000000 4 C 2.812548 2.412579 1.376639 0.000000 5 C 2.897744 3.037062 2.700762 2.113658 0.000000 6 C 2.122019 2.706955 3.043978 2.889766 1.382657 7 H 3.397409 2.154307 1.101158 2.150790 3.430463 8 H 2.153327 1.101286 2.153776 3.391527 3.892627 9 H 2.400445 3.402300 3.877648 3.560262 2.157736 10 H 2.407628 2.763440 3.336881 3.573472 2.152536 11 H 3.570756 3.318115 2.755429 2.412007 1.100372 12 H 3.581937 3.879678 3.397481 2.393643 1.099928 13 H 1.100496 2.164041 2.740548 2.624667 2.877661 14 H 1.098458 2.154241 3.410632 3.904446 3.699810 15 H 2.610632 2.726224 2.156276 1.101083 2.330288 16 H 3.904998 3.409381 2.156278 1.098038 2.594819 6 7 8 9 10 6 C 0.000000 7 H 3.901862 0.000000 8 H 3.440072 2.450125 0.000000 9 H 1.099757 4.838836 4.166361 0.000000 10 H 1.099801 4.009075 3.154274 1.854772 0.000000 11 H 2.150222 3.141464 3.982342 3.099132 2.472230 12 H 2.157124 4.153101 4.837391 2.491508 3.098183 13 H 2.335897 3.828036 3.114905 2.296509 3.019106 14 H 2.604481 4.291511 2.484235 2.631391 2.586603 15 H 2.855029 3.110187 3.814325 3.187694 3.745489 16 H 3.692088 2.490673 4.291940 4.379966 4.372505 11 12 13 14 15 11 H 0.000000 12 H 1.855861 0.000000 13 H 3.763386 3.228250 0.000000 14 H 4.362135 4.406249 1.853586 0.000000 15 H 3.026788 2.305700 2.005448 3.661686 0.000000 16 H 2.602995 2.607956 3.671547 4.992196 1.851921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.397525 1.407385 0.513380 2 6 0 1.254770 0.688463 -0.295101 3 6 0 1.246194 -0.710285 -0.288786 4 6 0 0.374552 -1.405064 0.519086 5 6 0 -1.454258 -0.683944 -0.257441 6 6 0 -1.451769 0.698683 -0.248734 7 1 0 1.836015 -1.243483 -1.050599 8 1 0 1.852057 1.206564 -1.061684 9 1 0 -1.997672 1.249721 0.530890 10 1 0 -1.299395 1.251145 -1.187420 11 1 0 -1.301541 -1.221017 -1.205622 12 1 0 -2.013481 -1.241633 0.508127 13 1 0 0.075763 1.015073 1.489932 14 1 0 0.315686 2.497212 0.402971 15 1 0 0.058111 -0.990297 1.488734 16 1 0 0.272376 -2.494721 0.430241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983207 3.8651033 2.4672992 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2139860979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 101.353917 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.463D-01 DiagD=T ESCF= 20.266812 Diff=-0.811D+02 RMSDP= 0.460D-01. It= 3 PL= 0.257D-01 DiagD=F ESCF= 6.093664 Diff=-0.142D+02 RMSDP= 0.431D-01. It= 4 PL= 0.650D-02 DiagD=F ESCF= -1.088652 Diff=-0.718D+01 RMSDP= 0.743D-02. It= 5 PL= 0.520D-02 DiagD=F ESCF= 3.133299 Diff= 0.422D+01 RMSDP= 0.352D-02. It= 6 PL= 0.179D-02 DiagD=F ESCF= 3.063625 Diff=-0.697D-01 RMSDP= 0.187D-02. It= 7 PL= 0.540D-03 DiagD=F ESCF= 3.048390 Diff=-0.152D-01 RMSDP= 0.616D-03. It= 8 PL= 0.197D-03 DiagD=F ESCF= 3.050753 Diff= 0.236D-02 RMSDP= 0.416D-03. It= 9 PL= 0.129D-03 DiagD=F ESCF= 3.049948 Diff=-0.804D-03 RMSDP= 0.764D-03. It= 10 PL= 0.843D-04 DiagD=F ESCF= 3.048117 Diff=-0.183D-02 RMSDP= 0.141D-03. It= 11 PL= 0.309D-04 DiagD=F ESCF= 3.049042 Diff= 0.925D-03 RMSDP= 0.736D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.049016 Diff=-0.262D-04 RMSDP= 0.111D-03. It= 13 PL= 0.161D-04 DiagD=F ESCF= 3.048974 Diff=-0.417D-04 RMSDP= 0.286D-04. 4-point extrapolation. It= 14 PL= 0.595D-05 DiagD=F ESCF= 3.048989 Diff= 0.146D-04 RMSDP= 0.179D-04. It= 15 PL= 0.776D-05 DiagD=F ESCF= 3.048988 Diff=-0.661D-06 RMSDP= 0.742D-04. It= 16 PL= 0.337D-05 DiagD=F ESCF= 3.048971 Diff=-0.171D-04 RMSDP= 0.551D-05. It= 17 PL= 0.862D-05 DiagD=F ESCF= 3.048986 Diff= 0.150D-04 RMSDP= 0.817D-05. It= 18 PL= 0.300D-05 DiagD=F ESCF= 3.048986 Diff=-0.293D-06 RMSDP= 0.103D-04. 3-point extrapolation. It= 19 PL= 0.129D-05 DiagD=F ESCF= 3.048985 Diff=-0.366D-06 RMSDP= 0.332D-05. It= 20 PL= 0.117D-05 DiagD=F ESCF= 3.048985 Diff= 0.115D-06 RMSDP= 0.180D-05. It= 21 PL= 0.434D-06 DiagD=F ESCF= 3.048985 Diff=-0.561D-07 RMSDP= 0.197D-05. It= 22 PL= 0.343D-06 DiagD=F ESCF= 3.048985 Diff=-0.147D-07 RMSDP= 0.759D-06. 4-point extrapolation. It= 23 PL= 0.168D-06 DiagD=F ESCF= 3.048985 Diff= 0.169D-08 RMSDP= 0.521D-06. It= 24 PL= 0.330D-06 DiagD=F ESCF= 3.048985 Diff=-0.417D-08 RMSDP= 0.211D-05. It= 25 PL= 0.108D-06 DiagD=F ESCF= 3.048985 Diff=-0.120D-07 RMSDP= 0.226D-06. It= 26 PL= 0.277D-06 DiagD=F ESCF= 3.048985 Diff= 0.141D-07 RMSDP= 0.292D-06. It= 27 PL= 0.109D-06 DiagD=F ESCF= 3.048985 Diff=-0.375D-09 RMSDP= 0.390D-06. It= 28 PL= 0.516D-07 DiagD=F ESCF= 3.048985 Diff=-0.515D-09 RMSDP= 0.118D-06. It= 29 PL= 0.358D-07 DiagD=F ESCF= 3.048985 Diff= 0.150D-09 RMSDP= 0.733D-07. Energy= 0.112050342271 NIter= 30. Dipole moment= -0.212655 0.001153 0.055844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420975 0.000550166 -0.000086329 2 6 -0.000219117 0.001869107 -0.000320701 3 6 -0.002890846 0.002770644 0.002023432 4 6 0.002039394 -0.002911430 -0.003482040 5 6 0.001554728 -0.001462885 0.003484982 6 6 0.000648631 -0.001748901 0.002259023 7 1 -0.000279295 -0.000038514 0.000093535 8 1 0.000163711 0.000071323 0.000243356 9 1 -0.000079116 0.000085475 -0.000702532 10 1 -0.000301029 0.000543882 -0.000290012 11 1 -0.000448656 0.000184729 -0.000803814 12 1 -0.000045687 0.000417774 -0.000726158 13 1 0.000768543 0.001896259 -0.001243992 14 1 0.000220880 -0.000861574 0.000836554 15 1 -0.000703067 -0.000954704 -0.002556952 16 1 -0.000008099 -0.000411351 0.001271647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484982 RMS 0.001399420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004945137 RMS 0.000690301 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.05348 0.00495 0.01095 0.01339 0.01484 Eigenvalues --- 0.01969 0.02319 0.02479 0.03145 0.03399 Eigenvalues --- 0.03932 0.04170 0.04686 0.04914 0.05221 Eigenvalues --- 0.06210 0.06429 0.07503 0.07611 0.08045 Eigenvalues --- 0.08362 0.08470 0.08628 0.09838 0.14110 Eigenvalues --- 0.15745 0.16110 0.18739 0.33164 0.33707 Eigenvalues --- 0.34521 0.34738 0.35156 0.35424 0.36071 Eigenvalues --- 0.37055 0.37166 0.37673 0.40672 0.45634 Eigenvalues --- 0.51334 0.623551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06792 0.35076 0.15747 0.06639 -0.02863 R6 R7 R8 R9 R10 1 -0.02836 0.05260 -0.00102 0.00658 -0.04616 R11 R12 R13 R14 R15 1 -0.00146 -0.07264 0.37740 0.11397 0.17337 R16 R17 R18 R19 R20 1 -0.01338 -0.01487 -0.08958 -0.00716 -0.00981 R21 R22 R23 R24 R25 1 0.07968 0.11267 0.20094 -0.00569 0.00121 R26 R27 A1 A2 A3 1 0.07923 -0.04137 0.06667 0.01919 -0.00554 A4 A5 A6 A7 A8 1 0.00367 0.01591 -0.02024 -0.00774 -0.01861 A9 A10 A11 A12 A13 1 0.02368 0.05750 0.03731 -0.00237 0.06331 A14 A15 A16 A17 A18 1 0.04695 -0.00443 0.03887 0.05739 -0.00203 A19 A20 A21 A22 A23 1 -0.01998 -0.11569 -0.07313 -0.04352 -0.11377 A24 A25 A26 A27 A28 1 -0.08136 -0.03834 -0.11994 -0.08566 -0.00772 A29 A30 D1 D2 D3 1 -0.08255 -0.13444 -0.17061 -0.17742 0.06193 D4 D5 D6 D7 D8 1 0.05512 -0.01760 -0.03398 -0.01403 -0.03041 D9 D10 D11 D12 D13 1 0.22485 -0.04024 0.24545 -0.01964 0.28777 D14 D15 D16 D17 D18 1 0.05243 0.03285 -0.20249 -0.03372 -0.04053 D19 D20 D21 D22 D23 1 -0.01705 -0.01233 -0.01912 -0.06638 -0.06165 D24 D25 D26 D27 D28 1 -0.06844 -0.02990 -0.02517 -0.03196 0.07559 D29 D30 D31 D32 D33 1 0.09618 -0.07981 -0.07373 -0.08462 -0.04078 D34 D35 D36 D37 D38 1 -0.03470 -0.04559 -0.07374 -0.06766 -0.07855 D39 D40 D41 D42 D43 1 0.05347 0.14343 -0.09191 0.19781 -0.05711 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02294 -0.06792 0.00104 -0.05348 2 R2 -0.38018 0.35076 0.00071 0.00495 3 R3 -0.23331 0.15747 0.00234 0.01095 4 R4 -0.24273 0.06639 -0.00073 0.01339 5 R5 0.01138 -0.02863 0.00070 0.01484 6 R6 0.00995 -0.02836 -0.00075 0.01969 7 R7 -0.06961 0.05260 0.00060 0.02319 8 R8 0.01094 -0.00102 0.00036 0.02479 9 R9 -0.12839 0.00658 -0.00062 0.03145 10 R10 0.00661 -0.04616 -0.00035 0.03399 11 R11 0.01089 -0.00146 0.00027 0.03932 12 R12 -0.08256 -0.07264 0.00019 0.04170 13 R13 -0.34661 0.37740 -0.00062 0.04686 14 R14 -0.24045 0.11397 -0.00005 0.04914 15 R15 -0.25386 0.17337 -0.00085 0.05221 16 R16 0.01111 -0.01338 0.00042 0.06210 17 R17 0.01286 -0.01487 -0.00009 0.06429 18 R18 0.00764 -0.08958 -0.00061 0.07503 19 R19 0.01003 -0.00716 0.00008 0.07611 20 R20 0.01361 -0.00981 0.00031 0.08045 21 R21 -0.13136 0.07968 -0.00002 0.08362 22 R22 -0.16506 0.11267 -0.00029 0.08470 23 R23 -0.31121 0.20094 -0.00050 0.08628 24 R24 0.00958 -0.00569 0.00025 0.09838 25 R25 0.01439 0.00121 -0.00071 0.14110 26 R26 -0.17000 0.07923 -0.00015 0.15745 27 R27 0.00150 -0.04137 -0.00020 0.16110 28 A1 -0.00831 0.06667 -0.00026 0.18739 29 A2 -0.00966 0.01919 -0.00040 0.33164 30 A3 -0.02028 -0.00554 0.00014 0.33707 31 A4 0.00948 0.00367 0.00015 0.34521 32 A5 -0.00396 0.01591 -0.00023 0.34738 33 A6 -0.00896 -0.02024 -0.00020 0.35156 34 A7 0.01198 -0.00774 -0.00027 0.35424 35 A8 -0.00892 -0.01861 0.00025 0.36071 36 A9 -0.00617 0.02368 -0.00064 0.37055 37 A10 -0.00659 0.05750 0.00015 0.37166 38 A11 -0.01187 0.03731 -0.00046 0.37673 39 A12 -0.02030 -0.00237 0.00155 0.40672 40 A13 -0.01341 0.06331 0.00339 0.45634 41 A14 -0.01788 0.04695 0.00409 0.51334 42 A15 -0.02010 -0.00443 0.00185 0.62355 43 A16 -0.01431 0.03887 0.000001000.00000 44 A17 -0.00755 0.05739 0.000001000.00000 45 A18 -0.02851 -0.00203 0.000001000.00000 46 A19 0.03213 -0.01998 0.000001000.00000 47 A20 0.08519 -0.11569 0.000001000.00000 48 A21 -0.01712 -0.07313 0.000001000.00000 49 A22 0.03051 -0.04352 0.000001000.00000 50 A23 0.07207 -0.11377 0.000001000.00000 51 A24 -0.00195 -0.08136 0.000001000.00000 52 A25 0.05105 -0.03834 0.000001000.00000 53 A26 0.03469 -0.11994 0.000001000.00000 54 A27 0.02594 -0.08566 0.000001000.00000 55 A28 0.01076 -0.00772 0.000001000.00000 56 A29 0.05451 -0.08255 0.000001000.00000 57 A30 0.04842 -0.13444 0.000001000.00000 58 D1 0.16477 -0.17061 0.000001000.00000 59 D2 0.13821 -0.17742 0.000001000.00000 60 D3 0.04886 0.06193 0.000001000.00000 61 D4 0.02230 0.05512 0.000001000.00000 62 D5 0.00936 -0.01760 0.000001000.00000 63 D6 -0.01293 -0.03398 0.000001000.00000 64 D7 0.03514 -0.01403 0.000001000.00000 65 D8 0.01285 -0.03041 0.000001000.00000 66 D9 -0.19385 0.22485 0.000001000.00000 67 D10 -0.07788 -0.04024 0.000001000.00000 68 D11 -0.17100 0.24545 0.000001000.00000 69 D12 -0.05503 -0.01964 0.000001000.00000 70 D13 -0.17227 0.28777 0.000001000.00000 71 D14 -0.03899 0.05243 0.000001000.00000 72 D15 -0.04270 0.03285 0.000001000.00000 73 D16 0.09058 -0.20249 0.000001000.00000 74 D17 0.04617 -0.03372 0.000001000.00000 75 D18 0.01961 -0.04053 0.000001000.00000 76 D19 -0.01535 -0.01705 0.000001000.00000 77 D20 -0.00471 -0.01233 0.000001000.00000 78 D21 -0.03090 -0.01912 0.000001000.00000 79 D22 -0.02088 -0.06638 0.000001000.00000 80 D23 -0.01024 -0.06165 0.000001000.00000 81 D24 -0.03643 -0.06844 0.000001000.00000 82 D25 -0.01922 -0.02990 0.000001000.00000 83 D26 -0.00859 -0.02517 0.000001000.00000 84 D27 -0.03478 -0.03196 0.000001000.00000 85 D28 -0.09212 0.07559 0.000001000.00000 86 D29 -0.06927 0.09618 0.000001000.00000 87 D30 0.07487 -0.07981 0.000001000.00000 88 D31 0.08896 -0.07373 0.000001000.00000 89 D32 0.07076 -0.08462 0.000001000.00000 90 D33 0.08048 -0.04078 0.000001000.00000 91 D34 0.09457 -0.03470 0.000001000.00000 92 D35 0.07637 -0.04559 0.000001000.00000 93 D36 0.07634 -0.07374 0.000001000.00000 94 D37 0.09042 -0.06766 0.000001000.00000 95 D38 0.07222 -0.07855 0.000001000.00000 96 D39 -0.03219 0.05347 0.000001000.00000 97 D40 -0.10115 0.14343 0.000001000.00000 98 D41 0.03213 -0.09191 0.000001000.00000 99 D42 -0.10331 0.19781 0.000001000.00000 100 D43 0.02626 -0.05711 0.000001000.00000 RFO step: Lambda0=2.029942812D-05 Lambda=-8.00506649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01939086 RMS(Int)= 0.00039934 Iteration 2 RMS(Cart)= 0.00035013 RMS(Int)= 0.00011556 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60848 0.00077 0.00000 0.00138 0.00144 2.60991 R2 4.01004 0.00068 0.00000 0.01775 0.01784 4.02787 R3 4.53618 0.00022 0.00000 -0.00328 -0.00326 4.53293 R4 4.54976 -0.00049 0.00000 0.00123 0.00132 4.55107 R5 2.07964 0.00008 0.00000 -0.00059 -0.00056 2.07908 R6 2.07578 -0.00016 0.00000 0.00009 0.00009 2.07587 R7 2.64333 0.00158 0.00000 -0.00322 -0.00320 2.64012 R8 2.08113 0.00012 0.00000 0.00111 0.00111 2.08223 R9 5.22215 -0.00003 0.00000 0.02635 0.02620 5.24835 R10 2.60147 0.00495 0.00000 0.00831 0.00838 2.60985 R11 2.08089 0.00030 0.00000 0.00087 0.00087 2.08176 R12 5.20701 0.00073 0.00000 0.00825 0.00818 5.21518 R13 3.99424 0.00055 0.00000 -0.01017 -0.00990 3.98433 R14 4.55803 -0.00045 0.00000 -0.01585 -0.01568 4.54236 R15 4.52333 -0.00039 0.00000 -0.02247 -0.02239 4.50094 R16 2.08074 0.00023 0.00000 -0.00039 -0.00025 2.08049 R17 2.07499 0.00006 0.00000 0.00110 0.00121 2.07620 R18 2.61284 -0.00083 0.00000 0.00090 0.00091 2.61375 R19 2.07940 -0.00016 0.00000 -0.00082 -0.00088 2.07852 R20 2.07856 0.00033 0.00000 0.00133 0.00129 2.07986 R21 5.43799 0.00138 0.00000 0.09513 0.09507 5.53306 R22 4.40361 0.00070 0.00000 0.06344 0.06312 4.46673 R23 4.90350 0.00006 0.00000 -0.05742 -0.05761 4.84589 R24 2.07824 0.00006 0.00000 0.00079 0.00078 2.07902 R25 2.07832 0.00029 0.00000 -0.00069 -0.00070 2.07763 R26 4.41421 0.00048 0.00000 0.06493 0.06489 4.47909 R27 5.39522 0.00162 0.00000 0.08755 0.08758 5.48280 A1 2.11257 0.00041 0.00000 0.00690 0.00673 2.11930 A2 2.09917 -0.00005 0.00000 -0.00547 -0.00554 2.09363 A3 2.00545 -0.00017 0.00000 -0.00278 -0.00259 2.00286 A4 2.11106 -0.00008 0.00000 0.00609 0.00603 2.11708 A5 2.09382 -0.00016 0.00000 -0.00577 -0.00585 2.08796 A6 2.06793 0.00015 0.00000 -0.00319 -0.00325 2.06468 A7 2.10739 -0.00021 0.00000 0.00631 0.00634 2.11373 A8 2.06894 0.00005 0.00000 -0.00238 -0.00245 2.06649 A9 2.09528 0.00010 0.00000 -0.00593 -0.00597 2.08930 A10 2.10441 0.00049 0.00000 0.00953 0.00915 2.11356 A11 2.10863 0.00003 0.00000 -0.01286 -0.01308 2.09555 A12 2.00240 -0.00017 0.00000 -0.00015 0.00024 2.00264 A13 2.08662 -0.00010 0.00000 0.00669 0.00673 2.09335 A14 2.09849 0.00019 0.00000 -0.00569 -0.00568 2.09282 A15 2.00738 0.00015 0.00000 0.00259 0.00254 2.00992 A16 2.09973 -0.00014 0.00000 -0.00515 -0.00515 2.09458 A17 2.09116 0.00006 0.00000 0.00619 0.00619 2.09735 A18 2.00659 0.00017 0.00000 0.00540 0.00529 2.01188 A19 1.72837 0.00018 0.00000 0.00249 0.00236 1.73073 A20 1.51560 -0.00008 0.00000 0.02625 0.02628 1.54189 A21 1.80321 -0.00059 0.00000 -0.02344 -0.02352 1.77969 A22 1.73154 -0.00059 0.00000 0.00375 0.00360 1.73514 A23 1.51713 0.00006 0.00000 0.03851 0.03849 1.55561 A24 1.80116 -0.00029 0.00000 -0.02967 -0.02973 1.77143 A25 1.91484 0.00048 0.00000 0.00305 0.00303 1.91787 A26 1.60077 -0.00047 0.00000 -0.00351 -0.00354 1.59723 A27 1.58201 -0.00056 0.00000 -0.00766 -0.00773 1.57428 A28 1.91537 0.00065 0.00000 0.00376 0.00372 1.91910 A29 1.58145 -0.00022 0.00000 -0.01058 -0.01057 1.57088 A30 1.58882 -0.00067 0.00000 -0.00777 -0.00775 1.58107 D1 0.54713 0.00069 0.00000 0.05159 0.05167 0.59881 D2 -2.75116 -0.00002 0.00000 0.02977 0.02983 -2.72133 D3 -2.99616 0.00122 0.00000 0.04704 0.04702 -2.94914 D4 -0.01127 0.00050 0.00000 0.02521 0.02517 0.01391 D5 0.00762 -0.00016 0.00000 -0.00477 -0.00486 0.00276 D6 2.98634 -0.00058 0.00000 -0.01928 -0.01937 2.96697 D7 -2.97954 0.00057 0.00000 0.01698 0.01694 -2.96260 D8 -0.00082 0.00016 0.00000 0.00247 0.00244 0.00162 D9 -0.54968 -0.00017 0.00000 -0.05153 -0.05176 -0.60144 D10 2.99935 -0.00113 0.00000 -0.04152 -0.04136 2.95799 D11 2.75723 0.00026 0.00000 -0.03716 -0.03741 2.71982 D12 0.02307 -0.00070 0.00000 -0.02715 -0.02701 -0.00394 D13 2.68902 0.00067 0.00000 0.01810 0.01814 2.70716 D14 0.00194 0.00039 0.00000 0.00060 0.00064 0.00258 D15 0.01403 0.00006 0.00000 0.00871 0.00868 0.02271 D16 -2.67305 -0.00023 0.00000 -0.00880 -0.00882 -2.68187 D17 -1.05410 0.00061 0.00000 0.01788 0.01781 -1.03629 D18 1.93079 -0.00011 0.00000 -0.00395 -0.00403 1.92675 D19 0.90196 0.00019 0.00000 -0.01566 -0.01566 0.88630 D20 3.04317 0.00010 0.00000 -0.02494 -0.02495 3.01822 D21 -1.23311 0.00025 0.00000 -0.01996 -0.01994 -1.25305 D22 -1.20884 -0.00022 0.00000 -0.02672 -0.02685 -1.23569 D23 0.93237 -0.00031 0.00000 -0.03600 -0.03614 0.89623 D24 2.93928 -0.00015 0.00000 -0.03102 -0.03113 2.90814 D25 3.06976 0.00000 0.00000 -0.02890 -0.02882 3.04094 D26 -1.07221 -0.00009 0.00000 -0.03818 -0.03811 -1.11033 D27 0.93469 0.00006 0.00000 -0.03320 -0.03311 0.90158 D28 1.05379 -0.00037 0.00000 -0.00229 -0.00228 1.05151 D29 -1.92248 0.00006 0.00000 0.01208 0.01206 -1.91042 D30 -0.92924 0.00016 0.00000 0.00562 0.00556 -0.92368 D31 1.20598 -0.00003 0.00000 0.01218 0.01215 1.21813 D32 -3.06922 0.00008 0.00000 0.01439 0.01435 -3.05487 D33 1.17363 0.00064 0.00000 0.02143 0.02162 1.19525 D34 -2.97433 0.00045 0.00000 0.02799 0.02821 -2.94612 D35 -0.96635 0.00056 0.00000 0.03020 0.03041 -0.93593 D36 -3.10785 0.00046 0.00000 0.02882 0.02865 -3.07920 D37 -0.97263 0.00027 0.00000 0.03539 0.03524 -0.93738 D38 1.03536 0.00039 0.00000 0.03759 0.03744 1.07280 D39 0.01430 0.00044 0.00000 0.00578 0.00582 0.02012 D40 -1.78125 0.00035 0.00000 0.01915 0.01919 -1.76207 D41 1.81485 0.00006 0.00000 0.00164 0.00169 1.81654 D42 -1.79861 0.00076 0.00000 0.00473 0.00477 -1.79383 D43 1.80959 0.00015 0.00000 -0.00466 -0.00469 1.80490 Item Value Threshold Converged? Maximum Force 0.004945 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.089439 0.001800 NO RMS Displacement 0.019403 0.001200 NO Predicted change in Energy=-4.158539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507167 2.000385 1.059159 2 6 0 -1.868872 1.928039 1.278206 3 6 0 -2.614157 0.824015 0.856836 4 6 0 -2.013345 -0.236942 0.208174 5 6 0 -0.655049 -0.832900 1.706606 6 6 0 0.099954 0.251470 2.115482 7 1 0 -3.657497 0.734695 1.198935 8 1 0 -2.354489 2.665135 1.937740 9 1 0 1.125913 0.380641 1.739853 10 1 0 -0.113869 0.743190 3.075295 11 1 0 -1.473114 -1.203047 2.341861 12 1 0 -0.220620 -1.577294 1.022137 13 1 0 -0.048244 1.574517 0.154465 14 1 0 0.086935 2.781944 1.552027 15 1 0 -1.164507 -0.078850 -0.474885 16 1 0 -2.573489 -1.166669 0.038074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381107 0.000000 3 C 2.421608 1.397093 0.000000 4 C 2.828140 2.419294 1.381075 0.000000 5 C 2.910079 3.046256 2.702883 2.108419 0.000000 6 C 2.131460 2.718123 3.046046 2.888322 1.383137 7 H 3.397953 2.151634 1.101621 2.151493 3.424876 8 H 2.150906 1.101871 2.150698 3.395560 3.895865 9 H 2.398722 3.402396 3.868388 3.547167 2.155369 10 H 2.408325 2.777306 3.343581 3.576178 2.156443 11 H 3.583344 3.330418 2.759757 2.403711 1.099904 12 H 3.589327 3.881967 3.394500 2.381794 1.100613 13 H 1.100202 2.168515 2.764143 2.673179 2.927970 14 H 1.098504 2.151584 3.407737 3.915455 3.693444 15 H 2.666196 2.756276 2.165671 1.100948 2.363692 16 H 3.916954 3.407584 2.152870 1.098676 2.564334 6 7 8 9 10 6 C 0.000000 7 H 3.897692 0.000000 8 H 3.446979 2.443412 0.000000 9 H 1.100170 4.826900 4.167886 0.000000 10 H 1.099432 4.009750 3.163587 1.857931 0.000000 11 H 2.154393 3.135706 3.987853 3.102487 2.484615 12 H 2.154657 4.145923 4.836314 2.482293 3.100243 13 H 2.370234 3.850055 3.112601 2.305958 3.037542 14 H 2.592480 4.282134 2.474463 2.623168 2.552878 15 H 2.901374 3.111033 3.842690 3.219040 3.792541 16 H 3.670700 2.477471 4.282455 4.356122 4.349943 11 12 13 14 15 11 H 0.000000 12 H 1.857545 0.000000 13 H 3.811800 3.273604 0.000000 14 H 4.351752 4.402083 1.851847 0.000000 15 H 3.048461 2.318907 2.091828 3.722717 0.000000 16 H 2.553347 2.583212 3.728875 4.996145 1.852487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.474719 -1.395654 0.507029 2 6 0 -1.295725 -0.622153 -0.289903 3 6 0 -1.208508 0.772204 -0.284254 4 6 0 -0.294221 1.426700 0.517669 5 6 0 1.489438 0.611305 -0.256360 6 6 0 1.418043 -0.769959 -0.247344 7 1 0 -1.762016 1.334945 -1.052707 8 1 0 -1.914013 -1.103706 -1.064466 9 1 0 1.923096 -1.341898 0.545234 10 1 0 1.239958 -1.320129 -1.182411 11 1 0 1.365371 1.161250 -1.200794 12 1 0 2.069755 1.135907 0.517832 13 1 0 -0.154826 -1.054403 1.502851 14 1 0 -0.431367 -2.483075 0.357530 15 1 0 -0.023791 1.033305 1.509735 16 1 0 -0.118006 2.503151 0.386177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775924 3.8583518 2.4548061 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0166918583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 101.566518 Diff= 0.972D+02 RMSDP= 0.243D+00. It= 2 PL= 0.460D-01 DiagD=T ESCF= 20.233116 Diff=-0.813D+02 RMSDP= 0.460D-01. It= 3 PL= 0.246D-01 DiagD=F ESCF= 6.063429 Diff=-0.142D+02 RMSDP= 0.425D-01. It= 4 PL= 0.631D-02 DiagD=F ESCF= -0.953485 Diff=-0.702D+01 RMSDP= 0.715D-02. It= 5 PL= 0.504D-02 DiagD=F ESCF= 3.113563 Diff= 0.407D+01 RMSDP= 0.334D-02. It= 6 PL= 0.174D-02 DiagD=F ESCF= 3.050532 Diff=-0.630D-01 RMSDP= 0.173D-02. It= 7 PL= 0.505D-03 DiagD=F ESCF= 3.037386 Diff=-0.131D-01 RMSDP= 0.553D-03. It= 8 PL= 0.206D-03 DiagD=F ESCF= 3.039637 Diff= 0.225D-02 RMSDP= 0.374D-03. It= 9 PL= 0.143D-03 DiagD=F ESCF= 3.038986 Diff=-0.651D-03 RMSDP= 0.682D-03. It= 10 PL= 0.742D-04 DiagD=F ESCF= 3.037521 Diff=-0.147D-02 RMSDP= 0.128D-03. It= 11 PL= 0.305D-04 DiagD=F ESCF= 3.038249 Diff= 0.728D-03 RMSDP= 0.687D-04. It= 12 PL= 0.172D-04 DiagD=F ESCF= 3.038226 Diff=-0.228D-04 RMSDP= 0.106D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.038188 Diff=-0.382D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.620D-05 DiagD=F ESCF= 3.038202 Diff= 0.141D-04 RMSDP= 0.165D-04. It= 15 PL= 0.826D-05 DiagD=F ESCF= 3.038202 Diff=-0.166D-06 RMSDP= 0.671D-04. It= 16 PL= 0.327D-05 DiagD=F ESCF= 3.038187 Diff=-0.143D-04 RMSDP= 0.456D-05. It= 17 PL= 0.694D-05 DiagD=F ESCF= 3.038199 Diff= 0.120D-04 RMSDP= 0.693D-05. It= 18 PL= 0.262D-05 DiagD=F ESCF= 3.038199 Diff=-0.211D-06 RMSDP= 0.864D-05. 3-point extrapolation. It= 19 PL= 0.118D-05 DiagD=F ESCF= 3.038199 Diff=-0.258D-06 RMSDP= 0.283D-05. It= 20 PL= 0.114D-05 DiagD=F ESCF= 3.038199 Diff= 0.772D-07 RMSDP= 0.154D-05. It= 21 PL= 0.392D-06 DiagD=F ESCF= 3.038199 Diff=-0.395D-07 RMSDP= 0.168D-05. It= 22 PL= 0.309D-06 DiagD=F ESCF= 3.038199 Diff=-0.107D-07 RMSDP= 0.659D-06. 4-point extrapolation. It= 23 PL= 0.160D-06 DiagD=F ESCF= 3.038199 Diff= 0.107D-08 RMSDP= 0.456D-06. It= 24 PL= 0.346D-06 DiagD=F ESCF= 3.038199 Diff=-0.335D-08 RMSDP= 0.185D-05. It= 25 PL= 0.963D-07 DiagD=F ESCF= 3.038199 Diff=-0.911D-08 RMSDP= 0.199D-06. It= 26 PL= 0.229D-06 DiagD=F ESCF= 3.038199 Diff= 0.109D-07 RMSDP= 0.255D-06. It= 27 PL= 0.882D-07 DiagD=F ESCF= 3.038199 Diff=-0.299D-09 RMSDP= 0.338D-06. It= 28 PL= 0.428D-07 DiagD=F ESCF= 3.038199 Diff=-0.382D-09 RMSDP= 0.104D-06. It= 29 PL= 0.272D-07 DiagD=F ESCF= 3.038199 Diff= 0.102D-09 RMSDP= 0.655D-07. Energy= 0.111653938788 NIter= 30. Dipole moment= 0.215126 -0.008138 0.050163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153338 -0.000201859 0.000270228 2 6 0.000279785 0.000673569 0.000377248 3 6 -0.000786988 0.000373100 0.000197925 4 6 0.000197640 -0.000731321 -0.000855565 5 6 0.001016116 -0.000046275 0.000791248 6 6 -0.000052916 -0.000106108 -0.000187623 7 1 -0.000146217 -0.000018294 -0.000004625 8 1 0.000032154 0.000117535 0.000061666 9 1 -0.000093776 -0.000029573 0.000082688 10 1 -0.000232926 0.000097341 -0.000228456 11 1 -0.000047177 0.000130210 -0.000106003 12 1 -0.000035675 0.000118905 -0.000065035 13 1 -0.000020839 -0.000074350 -0.000219441 14 1 0.000240193 -0.000033213 0.000168386 15 1 -0.000012611 -0.000122167 -0.000231826 16 1 -0.000183426 -0.000147500 -0.000050815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016116 RMS 0.000326474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001137147 RMS 0.000178400 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.05058 0.00110 0.01131 0.01331 0.01511 Eigenvalues --- 0.01992 0.02284 0.02434 0.02867 0.03439 Eigenvalues --- 0.03925 0.04169 0.04660 0.04873 0.05264 Eigenvalues --- 0.06175 0.06453 0.07542 0.07653 0.08046 Eigenvalues --- 0.08325 0.08445 0.08584 0.09697 0.13842 Eigenvalues --- 0.15687 0.16069 0.18769 0.33319 0.33817 Eigenvalues --- 0.34376 0.34795 0.35152 0.35460 0.36031 Eigenvalues --- 0.37083 0.37168 0.37708 0.40786 0.46104 Eigenvalues --- 0.52040 0.627711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07093 0.36167 0.15588 0.07469 -0.02710 R6 R7 R8 R9 R10 1 -0.02629 0.05281 -0.00073 -0.01066 -0.05634 R11 R12 R13 R14 R15 1 -0.00165 -0.07213 0.38179 0.10965 0.17718 R16 R17 R18 R19 R20 1 -0.01367 -0.01440 -0.09078 -0.00751 -0.01079 R21 R22 R23 R24 R25 1 0.07300 0.12471 0.18968 -0.00698 0.00035 R26 R27 A1 A2 A3 1 0.09327 -0.02590 0.06890 0.02005 -0.00374 A4 A5 A6 A7 A8 1 0.00456 0.01670 -0.01924 -0.00625 -0.01795 A9 A10 A11 A12 A13 1 0.02290 0.05969 0.03743 -0.00111 0.06383 A14 A15 A16 A17 A18 1 0.04551 -0.00431 0.03974 0.05721 -0.00241 A19 A20 A21 A22 A23 1 -0.02592 -0.11517 -0.07866 -0.04200 -0.11154 A24 A25 A26 A27 A28 1 -0.08865 -0.03751 -0.12414 -0.08494 -0.01079 A29 A30 D1 D2 D3 1 -0.08786 -0.13448 -0.18040 -0.16904 0.06412 D4 D5 D6 D7 D8 1 0.07548 -0.01329 -0.01931 -0.02804 -0.03405 D9 D10 D11 D12 D13 1 0.22033 -0.04703 0.23056 -0.03680 0.28882 D14 D15 D16 D17 D18 1 0.04273 0.03008 -0.21602 -0.04117 -0.02981 D19 D20 D21 D22 D23 1 -0.00596 -0.00287 -0.00694 -0.05444 -0.05135 D24 D25 D26 D27 D28 1 -0.05542 -0.01997 -0.01688 -0.02096 0.07477 D29 D30 D31 D32 D33 1 0.08500 -0.07101 -0.06645 -0.07541 -0.03444 D34 D35 D36 D37 D38 1 -0.02988 -0.03884 -0.06678 -0.06222 -0.07118 D39 D40 D41 D42 D43 1 0.04128 0.13921 -0.10689 0.19089 -0.06785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02322 -0.07093 0.00020 -0.05058 2 R2 -0.37171 0.36167 -0.00022 0.00110 3 R3 -0.23011 0.15588 0.00007 0.01131 4 R4 -0.23888 0.07469 0.00009 0.01331 5 R5 0.01137 -0.02710 0.00001 0.01511 6 R6 0.00973 -0.02629 0.00000 0.01992 7 R7 -0.06946 0.05281 0.00005 0.02284 8 R8 0.01088 -0.00073 -0.00005 0.02434 9 R9 -0.12190 -0.01066 -0.00020 0.02867 10 R10 0.00783 -0.05634 0.00005 0.03439 11 R11 0.01080 -0.00165 0.00013 0.03925 12 R12 -0.07748 -0.07213 -0.00001 0.04169 13 R13 -0.34377 0.38179 -0.00024 0.04660 14 R14 -0.24019 0.10965 -0.00010 0.04873 15 R15 -0.25399 0.17718 -0.00013 0.05264 16 R16 0.01075 -0.01367 0.00008 0.06175 17 R17 0.01240 -0.01440 -0.00001 0.06453 18 R18 0.00740 -0.09078 0.00003 0.07542 19 R19 0.00951 -0.00751 0.00013 0.07653 20 R20 0.01337 -0.01079 0.00008 0.08046 21 R21 -0.11191 0.07300 0.00005 0.08325 22 R22 -0.15350 0.12471 0.00005 0.08445 23 R23 -0.31716 0.18968 0.00017 0.08584 24 R24 0.00922 -0.00698 0.00012 0.09697 25 R25 0.01396 0.00035 -0.00038 0.13842 26 R26 -0.15747 0.09327 -0.00005 0.15687 27 R27 0.01964 -0.02590 -0.00007 0.16069 28 A1 -0.00869 0.06890 -0.00014 0.18769 29 A2 -0.01045 0.02005 -0.00001 0.33319 30 A3 -0.01970 -0.00374 0.00008 0.33817 31 A4 0.00982 0.00456 -0.00002 0.34376 32 A5 -0.00488 0.01670 0.00001 0.34795 33 A6 -0.00936 -0.01924 0.00017 0.35152 34 A7 0.01254 -0.00625 -0.00005 0.35460 35 A8 -0.00905 -0.01795 0.00012 0.36031 36 A9 -0.00716 0.02290 0.00003 0.37083 37 A10 -0.00709 0.05969 0.00009 0.37168 38 A11 -0.01384 0.03743 0.00020 0.37708 39 A12 -0.01957 -0.00111 -0.00006 0.40786 40 A13 -0.01211 0.06383 0.00062 0.46104 41 A14 -0.01831 0.04551 0.00130 0.52040 42 A15 -0.01877 -0.00431 0.00071 0.62771 43 A16 -0.01472 0.03974 0.000001000.00000 44 A17 -0.00608 0.05721 0.000001000.00000 45 A18 -0.02611 -0.00241 0.000001000.00000 46 A19 0.03182 -0.02592 0.000001000.00000 47 A20 0.08927 -0.11517 0.000001000.00000 48 A21 -0.02077 -0.07866 0.000001000.00000 49 A22 0.03099 -0.04200 0.000001000.00000 50 A23 0.07860 -0.11154 0.000001000.00000 51 A24 -0.00747 -0.08865 0.000001000.00000 52 A25 0.05117 -0.03751 0.000001000.00000 53 A26 0.03343 -0.12414 0.000001000.00000 54 A27 0.02426 -0.08494 0.000001000.00000 55 A28 0.01132 -0.01079 0.000001000.00000 56 A29 0.05195 -0.08786 0.000001000.00000 57 A30 0.04642 -0.13448 0.000001000.00000 58 D1 0.17351 -0.18040 0.000001000.00000 59 D2 0.14350 -0.16904 0.000001000.00000 60 D3 0.05714 0.06412 0.000001000.00000 61 D4 0.02713 0.07548 0.000001000.00000 62 D5 0.00857 -0.01329 0.000001000.00000 63 D6 -0.01583 -0.01931 0.000001000.00000 64 D7 0.03778 -0.02804 0.000001000.00000 65 D8 0.01338 -0.03405 0.000001000.00000 66 D9 -0.20340 0.22033 0.000001000.00000 67 D10 -0.08590 -0.04703 0.000001000.00000 68 D11 -0.17853 0.23056 0.000001000.00000 69 D12 -0.06104 -0.03680 0.000001000.00000 70 D13 -0.16842 0.28882 0.000001000.00000 71 D14 -0.03963 0.04273 0.000001000.00000 72 D15 -0.04191 0.03008 0.000001000.00000 73 D16 0.08687 -0.21602 0.000001000.00000 74 D17 0.04929 -0.04117 0.000001000.00000 75 D18 0.01929 -0.02981 0.000001000.00000 76 D19 -0.01716 -0.00596 0.000001000.00000 77 D20 -0.00832 -0.00287 0.000001000.00000 78 D21 -0.03360 -0.00694 0.000001000.00000 79 D22 -0.02574 -0.05444 0.000001000.00000 80 D23 -0.01689 -0.05135 0.000001000.00000 81 D24 -0.04218 -0.05542 0.000001000.00000 82 D25 -0.02384 -0.01997 0.000001000.00000 83 D26 -0.01500 -0.01688 0.000001000.00000 84 D27 -0.04028 -0.02096 0.000001000.00000 85 D28 -0.09239 0.07477 0.000001000.00000 86 D29 -0.06753 0.08500 0.000001000.00000 87 D30 0.07623 -0.07101 0.000001000.00000 88 D31 0.09141 -0.06645 0.000001000.00000 89 D32 0.07392 -0.07541 0.000001000.00000 90 D33 0.08615 -0.03444 0.000001000.00000 91 D34 0.10133 -0.02988 0.000001000.00000 92 D35 0.08384 -0.03884 0.000001000.00000 93 D36 0.08263 -0.06678 0.000001000.00000 94 D37 0.09780 -0.06222 0.000001000.00000 95 D38 0.08032 -0.07118 0.000001000.00000 96 D39 -0.03189 0.04128 0.000001000.00000 97 D40 -0.09744 0.13921 0.000001000.00000 98 D41 0.03134 -0.10689 0.000001000.00000 99 D42 -0.10286 0.19089 0.000001000.00000 100 D43 0.02364 -0.06785 0.000001000.00000 RFO step: Lambda0=7.616337569D-07 Lambda=-5.51997883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01712234 RMS(Int)= 0.00026931 Iteration 2 RMS(Cart)= 0.00021735 RMS(Int)= 0.00006004 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60991 0.00012 0.00000 -0.00118 -0.00110 2.60881 R2 4.02787 -0.00001 0.00000 0.00431 0.00430 4.03218 R3 4.53293 0.00000 0.00000 -0.00240 -0.00231 4.53062 R4 4.55107 -0.00025 0.00000 0.00089 0.00098 4.55205 R5 2.07908 0.00020 0.00000 0.00251 0.00252 2.08160 R6 2.07587 0.00018 0.00000 0.00199 0.00199 2.07787 R7 2.64012 0.00078 0.00000 0.00588 0.00593 2.64605 R8 2.08223 0.00010 0.00000 0.00031 0.00031 2.08254 R9 5.24835 -0.00010 0.00000 -0.06614 -0.06630 5.18205 R10 2.60985 0.00114 0.00000 0.00558 0.00561 2.61546 R11 2.08176 0.00014 0.00000 0.00050 0.00050 2.08226 R12 5.21518 0.00018 0.00000 -0.02234 -0.02231 5.19287 R13 3.98433 0.00025 0.00000 0.00640 0.00646 3.99079 R14 4.54236 -0.00005 0.00000 -0.02273 -0.02274 4.51961 R15 4.50094 -0.00003 0.00000 0.01541 0.01540 4.51634 R16 2.08049 0.00004 0.00000 0.00089 0.00087 2.08137 R17 2.07620 0.00004 0.00000 -0.00021 -0.00023 2.07596 R18 2.61375 -0.00042 0.00000 -0.00209 -0.00195 2.61180 R19 2.07852 -0.00009 0.00000 -0.00014 -0.00014 2.07837 R20 2.07986 -0.00004 0.00000 -0.00140 -0.00140 2.07846 R21 5.53306 -0.00002 0.00000 -0.03650 -0.03668 5.49638 R22 4.46673 0.00009 0.00000 0.01768 0.01778 4.48451 R23 4.84589 0.00031 0.00000 -0.00891 -0.00888 4.83701 R24 2.07902 -0.00012 0.00000 -0.00223 -0.00227 2.07675 R25 2.07763 0.00003 0.00000 -0.00026 -0.00027 2.07736 R26 4.47909 0.00001 0.00000 0.00564 0.00570 4.48479 R27 5.48280 0.00015 0.00000 0.04584 0.04570 5.52850 A1 2.11930 0.00004 0.00000 -0.00308 -0.00312 2.11618 A2 2.09363 -0.00002 0.00000 0.00797 0.00796 2.10159 A3 2.00286 0.00001 0.00000 0.00024 0.00018 2.00304 A4 2.11708 -0.00015 0.00000 -0.00330 -0.00335 2.11373 A5 2.08796 -0.00001 0.00000 0.00088 0.00091 2.08888 A6 2.06468 0.00015 0.00000 0.00223 0.00224 2.06692 A7 2.11373 -0.00009 0.00000 0.00044 0.00042 2.11416 A8 2.06649 0.00005 0.00000 0.00018 0.00017 2.06666 A9 2.08930 0.00002 0.00000 -0.00134 -0.00134 2.08796 A10 2.11356 0.00009 0.00000 0.00170 0.00171 2.11527 A11 2.09555 0.00002 0.00000 0.00241 0.00239 2.09794 A12 2.00264 -0.00003 0.00000 -0.00132 -0.00134 2.00130 A13 2.09335 -0.00003 0.00000 -0.00956 -0.00959 2.08376 A14 2.09282 0.00001 0.00000 0.00754 0.00754 2.10035 A15 2.00992 0.00006 0.00000 0.00476 0.00478 2.01470 A16 2.09458 -0.00010 0.00000 0.00979 0.00985 2.10443 A17 2.09735 0.00001 0.00000 -0.01037 -0.01039 2.08695 A18 2.01188 0.00005 0.00000 0.00437 0.00433 2.01621 A19 1.73073 0.00011 0.00000 -0.01012 -0.01024 1.72049 A20 1.54189 -0.00003 0.00000 0.00039 0.00042 1.54231 A21 1.77969 -0.00014 0.00000 -0.00382 -0.00369 1.77600 A22 1.73514 -0.00015 0.00000 -0.00431 -0.00437 1.73076 A23 1.55561 -0.00008 0.00000 0.00626 0.00629 1.56191 A24 1.77143 0.00003 0.00000 -0.00873 -0.00870 1.76272 A25 1.91787 0.00014 0.00000 0.00429 0.00412 1.92199 A26 1.59723 -0.00012 0.00000 -0.01556 -0.01554 1.58170 A27 1.57428 -0.00013 0.00000 0.00564 0.00561 1.57989 A28 1.91910 0.00019 0.00000 -0.00378 -0.00399 1.91510 A29 1.57088 0.00003 0.00000 -0.00282 -0.00276 1.56812 A30 1.58107 -0.00014 0.00000 -0.00154 -0.00148 1.57959 D1 0.59881 0.00012 0.00000 -0.01917 -0.01906 0.57974 D2 -2.72133 0.00003 0.00000 -0.02019 -0.02016 -2.74149 D3 -2.94914 0.00019 0.00000 -0.00430 -0.00420 -2.95334 D4 0.01391 0.00010 0.00000 -0.00532 -0.00530 0.00861 D5 0.00276 0.00001 0.00000 -0.00082 -0.00082 0.00194 D6 2.96697 -0.00008 0.00000 -0.00567 -0.00571 2.96126 D7 -2.96260 0.00011 0.00000 0.00031 0.00038 -2.96222 D8 0.00162 0.00002 0.00000 -0.00453 -0.00451 -0.00289 D9 -0.60144 -0.00001 0.00000 -0.00455 -0.00459 -0.60603 D10 2.95799 -0.00023 0.00000 -0.01201 -0.01207 2.94592 D11 2.71982 0.00008 0.00000 0.00020 0.00020 2.72002 D12 -0.00394 -0.00014 0.00000 -0.00726 -0.00728 -0.01121 D13 2.70716 0.00007 0.00000 -0.00788 -0.00781 2.69935 D14 0.00258 0.00014 0.00000 -0.01885 -0.01883 -0.01625 D15 0.02271 -0.00007 0.00000 -0.01587 -0.01581 0.00690 D16 -2.68187 0.00001 0.00000 -0.02684 -0.02683 -2.70870 D17 -1.03629 0.00008 0.00000 -0.01271 -0.01262 -1.04891 D18 1.92675 0.00000 0.00000 -0.01373 -0.01371 1.91305 D19 0.88630 0.00014 0.00000 0.03436 0.03430 0.92061 D20 3.01822 0.00009 0.00000 0.04295 0.04292 3.06115 D21 -1.25305 0.00014 0.00000 0.04728 0.04722 -1.20583 D22 -1.23569 0.00010 0.00000 0.03808 0.03803 -1.19766 D23 0.89623 0.00005 0.00000 0.04666 0.04665 0.94288 D24 2.90814 0.00010 0.00000 0.05099 0.05094 2.95909 D25 3.04094 0.00011 0.00000 0.03801 0.03799 3.07893 D26 -1.11033 0.00006 0.00000 0.04659 0.04661 -1.06371 D27 0.90158 0.00011 0.00000 0.05092 0.05091 0.95250 D28 1.05151 -0.00018 0.00000 0.00058 0.00054 1.05205 D29 -1.91042 -0.00008 0.00000 0.00533 0.00533 -1.90509 D30 -0.92368 0.00000 0.00000 0.02234 0.02240 -0.90129 D31 1.21813 -0.00005 0.00000 0.00604 0.00607 1.22421 D32 -3.05487 0.00001 0.00000 0.01073 0.01074 -3.04412 D33 1.19525 0.00006 0.00000 0.02487 0.02492 1.22017 D34 -2.94612 0.00002 0.00000 0.00857 0.00860 -2.93752 D35 -0.93593 0.00007 0.00000 0.01326 0.01327 -0.92266 D36 -3.07920 0.00002 0.00000 0.02419 0.02420 -3.05500 D37 -0.93738 -0.00003 0.00000 0.00789 0.00788 -0.92950 D38 1.07280 0.00003 0.00000 0.01258 0.01255 1.08535 D39 0.02012 0.00011 0.00000 -0.03076 -0.03078 -0.01065 D40 -1.76207 -0.00001 0.00000 -0.02954 -0.02948 -1.79154 D41 1.81654 0.00007 0.00000 -0.04051 -0.04050 1.77605 D42 -1.79383 0.00019 0.00000 -0.00909 -0.00911 -1.80295 D43 1.80490 0.00005 0.00000 -0.01708 -0.01711 1.78779 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.089743 0.001800 NO RMS Displacement 0.017134 0.001200 NO Predicted change in Energy=-2.843333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503190 1.998702 1.049304 2 6 0 -1.862146 1.930022 1.282463 3 6 0 -2.612990 0.824685 0.864002 4 6 0 -2.017573 -0.236703 0.204832 5 6 0 -0.646246 -0.832342 1.696319 6 6 0 0.092654 0.254464 2.124214 7 1 0 -3.651719 0.731487 1.219684 8 1 0 -2.339334 2.666237 1.949366 9 1 0 1.126100 0.398537 1.779298 10 1 0 -0.161359 0.742397 3.075969 11 1 0 -1.470322 -1.204895 2.322198 12 1 0 -0.204156 -1.569166 1.009756 13 1 0 -0.055430 1.556217 0.145369 14 1 0 0.105526 2.777522 1.530900 15 1 0 -1.177851 -0.078031 -0.490005 16 1 0 -2.573578 -1.170802 0.046295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380523 0.000000 3 C 2.421551 1.400231 0.000000 4 C 2.829050 2.424901 1.384043 0.000000 5 C 2.907559 3.046366 2.703068 2.111837 0.000000 6 C 2.133735 2.708742 3.038716 2.894534 1.382105 7 H 3.398249 2.154761 1.101885 2.153544 3.421346 8 H 2.151079 1.102035 2.155044 3.402057 3.894950 9 H 2.397499 3.394394 3.873005 3.572835 2.159435 10 H 2.408842 2.742224 3.303038 3.556346 2.149036 11 H 3.580312 3.326001 2.747948 2.391677 1.099828 12 H 3.580595 3.881703 3.399155 2.389946 1.099873 13 H 1.101535 2.167242 2.755483 2.658590 2.908560 14 H 1.099559 2.156783 3.413013 3.918107 3.691022 15 H 2.671603 2.764450 2.169760 1.101411 2.373100 16 H 3.916413 3.413116 2.156889 1.098552 2.559637 6 7 8 9 10 6 C 0.000000 7 H 3.881501 0.000000 8 H 3.429546 2.449091 0.000000 9 H 1.098970 4.821988 4.144951 0.000000 10 H 1.099290 3.953292 3.116724 1.859341 0.000000 11 H 2.147515 3.118269 3.984953 3.099539 2.464448 12 H 2.157716 4.150032 4.835338 2.496723 3.100708 13 H 2.373250 3.842866 3.114926 2.325072 3.043343 14 H 2.591913 4.289522 2.482909 2.600547 2.569086 15 H 2.925556 3.114222 3.851050 3.268799 3.797701 16 H 3.668504 2.481518 4.289455 4.376498 4.319497 11 12 13 14 15 11 H 0.000000 12 H 1.859671 0.000000 13 H 3.790019 3.246121 0.000000 14 H 4.355353 4.388757 1.853965 0.000000 15 H 3.043657 2.328272 2.081898 3.726299 0.000000 16 H 2.529440 2.588651 3.713155 4.997091 1.851977 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.484516 -1.388286 0.519035 2 6 0 -1.296255 -0.618560 -0.289943 3 6 0 -1.200405 0.778385 -0.291489 4 6 0 -0.287320 1.433881 0.516085 5 6 0 1.496254 0.598105 -0.245623 6 6 0 1.407425 -0.781081 -0.258582 7 1 0 -1.740123 1.340059 -1.070834 8 1 0 -1.910016 -1.103128 -1.066455 9 1 0 1.912959 -1.381061 0.510960 10 1 0 1.197320 -1.302362 -1.203337 11 1 0 1.370605 1.155918 -1.185132 12 1 0 2.080509 1.109936 0.533092 13 1 0 -0.157880 -1.029375 1.507908 14 1 0 -0.441173 -2.479092 0.387527 15 1 0 -0.029602 1.048554 1.515190 16 1 0 -0.093701 2.505885 0.374184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658256 3.8634969 2.4594467 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0132640881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.802642 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431881 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.073536 Diff=-0.358D+00 RMSDP= 0.246D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.027909 Diff=-0.456D-01 RMSDP= 0.292D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.039692 Diff= 0.118D-01 RMSDP= 0.177D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.039519 Diff=-0.173D-03 RMSDP= 0.219D-03. It= 7 PL= 0.722D-04 DiagD=F ESCF= 3.039335 Diff=-0.184D-03 RMSDP= 0.640D-04. It= 8 PL= 0.417D-04 DiagD=F ESCF= 3.039380 Diff= 0.448D-04 RMSDP= 0.484D-04. 3-point extrapolation. It= 9 PL= 0.258D-04 DiagD=F ESCF= 3.039368 Diff=-0.115D-04 RMSDP= 0.998D-04. It= 10 PL= 0.875D-04 DiagD=F ESCF= 3.039359 Diff=-0.903D-05 RMSDP= 0.596D-04. It= 11 PL= 0.310D-04 DiagD=F ESCF= 3.039376 Diff= 0.169D-04 RMSDP= 0.449D-04. It= 12 PL= 0.200D-04 DiagD=F ESCF= 3.039366 Diff=-0.994D-05 RMSDP= 0.103D-03. 3-point extrapolation. It= 13 PL= 0.347D-05 DiagD=F ESCF= 3.039334 Diff=-0.321D-04 RMSDP= 0.887D-05. It= 14 PL= 0.272D-05 DiagD=F ESCF= 3.039355 Diff= 0.212D-04 RMSDP= 0.654D-05. It= 15 PL= 0.190D-05 DiagD=F ESCF= 3.039353 Diff=-0.207D-05 RMSDP= 0.146D-04. It= 16 PL= 0.825D-06 DiagD=F ESCF= 3.039352 Diff=-0.658D-06 RMSDP= 0.138D-05. 4-point extrapolation. It= 17 PL= 0.505D-06 DiagD=F ESCF= 3.039353 Diff= 0.388D-06 RMSDP= 0.105D-05. It= 18 PL= 0.463D-06 DiagD=F ESCF= 3.039353 Diff= 0.205D-07 RMSDP= 0.710D-06. It= 19 PL= 0.225D-06 DiagD=F ESCF= 3.039353 Diff=-0.298D-07 RMSDP= 0.537D-06. It= 20 PL= 0.167D-06 DiagD=F ESCF= 3.039353 Diff=-0.143D-08 RMSDP= 0.406D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.039353 Diff=-0.801D-09 RMSDP= 0.109D-05. It= 22 PL= 0.514D-06 DiagD=F ESCF= 3.039353 Diff=-0.348D-09 RMSDP= 0.466D-06. It= 23 PL= 0.147D-06 DiagD=F ESCF= 3.039353 Diff= 0.676D-09 RMSDP= 0.351D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.039353 Diff=-0.612D-09 RMSDP= 0.905D-06. It= 25 PL= 0.435D-07 DiagD=F ESCF= 3.039353 Diff=-0.241D-08 RMSDP= 0.468D-07. Energy= 0.111696345111 NIter= 26. Dipole moment= 0.213938 -0.011886 0.050095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169249 0.000271169 -0.000478582 2 6 -0.000200119 -0.001044064 -0.000826921 3 6 0.001907006 -0.001402632 -0.001023737 4 6 -0.001746627 0.003270787 0.000562804 5 6 0.001552305 0.000186360 0.001827892 6 6 -0.000552930 -0.001205619 0.000177904 7 1 0.000243339 0.000119825 -0.000138195 8 1 -0.000074450 -0.000184724 -0.000272608 9 1 0.000186124 -0.000088796 -0.000345263 10 1 0.000561149 0.000485551 0.000241138 11 1 -0.000217881 -0.000746535 -0.000171319 12 1 0.000080670 0.000221481 -0.000176878 13 1 -0.000062086 0.000520732 0.000508085 14 1 -0.000721564 -0.000488313 -0.000189961 15 1 -0.000189646 -0.000118071 0.000520954 16 1 -0.000596040 0.000202850 -0.000215313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270787 RMS 0.000844465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003229714 RMS 0.000453456 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.05416 0.00222 0.01034 0.01348 0.01517 Eigenvalues --- 0.01799 0.02088 0.02444 0.02658 0.03436 Eigenvalues --- 0.03864 0.04160 0.04649 0.04805 0.05267 Eigenvalues --- 0.06179 0.06449 0.07560 0.07685 0.08085 Eigenvalues --- 0.08318 0.08454 0.08586 0.09692 0.13860 Eigenvalues --- 0.15672 0.16074 0.18758 0.33414 0.33845 Eigenvalues --- 0.34364 0.34815 0.35121 0.35468 0.36037 Eigenvalues --- 0.37077 0.37170 0.37737 0.40631 0.46263 Eigenvalues --- 0.52475 0.624621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07787 0.35384 0.15424 0.05139 -0.02633 R6 R7 R8 R9 R10 1 -0.02500 0.05256 0.00008 -0.05132 -0.06672 R11 R12 R13 R14 R15 1 -0.00050 -0.05412 0.40960 0.10255 0.21879 R16 R17 R18 R19 R20 1 -0.01375 -0.01465 -0.09353 -0.00657 -0.01331 R21 R22 R23 R24 R25 1 0.07252 0.14562 0.20777 -0.00837 0.00047 R26 R27 A1 A2 A3 1 0.09542 0.03474 0.06901 0.01353 -0.00512 A4 A5 A6 A7 A8 1 0.01138 0.01471 -0.02386 0.00318 -0.02479 A9 A10 A11 A12 A13 1 0.01960 0.06379 0.03744 -0.00576 0.05781 A14 A15 A16 A17 A18 1 0.04756 -0.00031 0.04253 0.05222 -0.00153 A19 A20 A21 A22 A23 1 -0.02441 -0.11038 -0.07189 -0.03962 -0.11388 A24 A25 A26 A27 A28 1 -0.09225 -0.03393 -0.14064 -0.07548 -0.00741 A29 A30 D1 D2 D3 1 -0.08463 -0.14330 -0.17078 -0.15869 0.06103 D4 D5 D6 D7 D8 1 0.07312 -0.01624 -0.02680 -0.03200 -0.04256 D9 D10 D11 D12 D13 1 0.20426 -0.06675 0.21954 -0.05147 0.27535 D14 D15 D16 D17 D18 1 0.02608 0.01127 -0.23800 -0.03785 -0.02576 D19 D20 D21 D22 D23 1 0.00653 0.01515 0.01273 -0.04437 -0.03575 D24 D25 D26 D27 D28 1 -0.03817 -0.01054 -0.00192 -0.00434 0.05798 D29 D30 D31 D32 D33 1 0.07325 -0.03372 -0.04031 -0.04401 0.00669 D34 D35 D36 D37 D38 1 0.00010 -0.00360 -0.03063 -0.03722 -0.04092 D39 D40 D41 D42 D43 1 0.01495 0.10581 -0.14347 0.18449 -0.07959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02262 -0.07787 0.00122 -0.05416 2 R2 -0.36975 0.35384 0.00024 0.00222 3 R3 -0.23041 0.15424 0.00040 0.01034 4 R4 -0.23717 0.05139 -0.00018 0.01348 5 R5 0.01172 -0.02633 -0.00017 0.01517 6 R6 0.01003 -0.02500 0.00085 0.01799 7 R7 -0.06772 0.05256 -0.00016 0.02088 8 R8 0.01087 0.00008 0.00016 0.02444 9 R9 -0.13335 -0.05132 0.00003 0.02658 10 R10 0.00943 -0.06672 -0.00001 0.03436 11 R11 0.01082 -0.00050 0.00011 0.03864 12 R12 -0.08050 -0.05412 -0.00001 0.04160 13 R13 -0.34169 0.40960 0.00001 0.04649 14 R14 -0.24329 0.10255 -0.00053 0.04805 15 R15 -0.25026 0.21879 0.00003 0.05267 16 R16 0.01065 -0.01375 0.00001 0.06179 17 R17 0.01221 -0.01465 0.00018 0.06449 18 R18 0.00703 -0.09353 0.00029 0.07560 19 R19 0.00944 -0.00657 -0.00025 0.07685 20 R20 0.01306 -0.01331 -0.00042 0.08085 21 R21 -0.11853 0.07252 -0.00026 0.08318 22 R22 -0.15015 0.14562 -0.00016 0.08454 23 R23 -0.31756 0.20777 0.00005 0.08586 24 R24 0.00908 -0.00837 -0.00016 0.09692 25 R25 0.01335 0.00047 -0.00037 0.13860 26 R26 -0.15535 0.09542 0.00006 0.15672 27 R27 0.02801 0.03474 0.00045 0.16074 28 A1 -0.00860 0.06901 0.00017 0.18758 29 A2 -0.00846 0.01353 0.00038 0.33414 30 A3 -0.01924 -0.00512 0.00020 0.33845 31 A4 0.00924 0.01138 0.00010 0.34364 32 A5 -0.00481 0.01471 0.00028 0.34815 33 A6 -0.00890 -0.02386 -0.00027 0.35121 34 A7 0.01359 0.00318 -0.00013 0.35468 35 A8 -0.00956 -0.02479 -0.00004 0.36037 36 A9 -0.00789 0.01960 0.00013 0.37077 37 A10 -0.00638 0.06379 -0.00021 0.37170 38 A11 -0.01339 0.03744 -0.00065 0.37737 39 A12 -0.01938 -0.00576 -0.00118 0.40631 40 A13 -0.01277 0.05781 0.00120 0.46263 41 A14 -0.01762 0.04756 -0.00309 0.52475 42 A15 -0.01740 -0.00031 -0.00190 0.62462 43 A16 -0.01260 0.04253 0.000001000.00000 44 A17 -0.00761 0.05222 0.000001000.00000 45 A18 -0.02489 -0.00153 0.000001000.00000 46 A19 0.02999 -0.02441 0.000001000.00000 47 A20 0.08930 -0.11038 0.000001000.00000 48 A21 -0.02164 -0.07189 0.000001000.00000 49 A22 0.02971 -0.03962 0.000001000.00000 50 A23 0.07972 -0.11388 0.000001000.00000 51 A24 -0.00882 -0.09225 0.000001000.00000 52 A25 0.05167 -0.03393 0.000001000.00000 53 A26 0.03036 -0.14064 0.000001000.00000 54 A27 0.02558 -0.07548 0.000001000.00000 55 A28 0.01061 -0.00741 0.000001000.00000 56 A29 0.05090 -0.08463 0.000001000.00000 57 A30 0.04654 -0.14330 0.000001000.00000 58 D1 0.16947 -0.17078 0.000001000.00000 59 D2 0.13947 -0.15869 0.000001000.00000 60 D3 0.05599 0.06103 0.000001000.00000 61 D4 0.02599 0.07312 0.000001000.00000 62 D5 0.00811 -0.01624 0.000001000.00000 63 D6 -0.01696 -0.02680 0.000001000.00000 64 D7 0.03736 -0.03200 0.000001000.00000 65 D8 0.01229 -0.04256 0.000001000.00000 66 D9 -0.20435 0.20426 0.000001000.00000 67 D10 -0.08822 -0.06675 0.000001000.00000 68 D11 -0.17884 0.21954 0.000001000.00000 69 D12 -0.06271 -0.05147 0.000001000.00000 70 D13 -0.16985 0.27535 0.000001000.00000 71 D14 -0.04315 0.02608 0.000001000.00000 72 D15 -0.04531 0.01127 0.000001000.00000 73 D16 0.08138 -0.23800 0.000001000.00000 74 D17 0.04682 -0.03785 0.000001000.00000 75 D18 0.01682 -0.02576 0.000001000.00000 76 D19 -0.01151 0.00653 0.000001000.00000 77 D20 -0.00121 0.01515 0.000001000.00000 78 D21 -0.02561 0.01273 0.000001000.00000 79 D22 -0.01878 -0.04437 0.000001000.00000 80 D23 -0.00847 -0.03575 0.000001000.00000 81 D24 -0.03287 -0.03817 0.000001000.00000 82 D25 -0.01699 -0.01054 0.000001000.00000 83 D26 -0.00668 -0.00192 0.000001000.00000 84 D27 -0.03108 -0.00434 0.000001000.00000 85 D28 -0.09248 0.05798 0.000001000.00000 86 D29 -0.06697 0.07325 0.000001000.00000 87 D30 0.08028 -0.03372 0.000001000.00000 88 D31 0.09202 -0.04031 0.000001000.00000 89 D32 0.07550 -0.04401 0.000001000.00000 90 D33 0.09109 0.00669 0.000001000.00000 91 D34 0.10283 0.00010 0.000001000.00000 92 D35 0.08631 -0.00360 0.000001000.00000 93 D36 0.08734 -0.03063 0.000001000.00000 94 D37 0.09908 -0.03722 0.000001000.00000 95 D38 0.08255 -0.04092 0.000001000.00000 96 D39 -0.03890 0.01495 0.000001000.00000 97 D40 -0.10413 0.10581 0.000001000.00000 98 D41 0.02256 -0.14347 0.000001000.00000 99 D42 -0.10461 0.18449 0.000001000.00000 100 D43 0.01992 -0.07959 0.000001000.00000 RFO step: Lambda0=2.748444071D-05 Lambda=-1.33525773D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01098269 RMS(Int)= 0.00010727 Iteration 2 RMS(Cart)= 0.00008692 RMS(Int)= 0.00002577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60881 -0.00078 0.00000 0.00116 0.00120 2.61001 R2 4.03218 0.00018 0.00000 -0.00838 -0.00838 4.02380 R3 4.53062 0.00015 0.00000 -0.00153 -0.00149 4.52913 R4 4.55205 0.00018 0.00000 -0.00374 -0.00371 4.54834 R5 2.08160 -0.00070 0.00000 -0.00160 -0.00159 2.08000 R6 2.07787 -0.00083 0.00000 -0.00132 -0.00132 2.07655 R7 2.64605 -0.00149 0.00000 -0.00484 -0.00483 2.64122 R8 2.08254 -0.00026 0.00000 -0.00021 -0.00021 2.08233 R9 5.18205 0.00038 0.00000 0.04494 0.04486 5.22692 R10 2.61546 -0.00323 0.00000 -0.00432 -0.00432 2.61114 R11 2.08226 -0.00028 0.00000 -0.00024 -0.00024 2.08203 R12 5.19287 -0.00006 0.00000 0.02706 0.02707 5.21994 R13 3.99079 0.00070 0.00000 -0.00272 -0.00269 3.98810 R14 4.51961 0.00036 0.00000 0.01600 0.01600 4.53561 R15 4.51634 0.00053 0.00000 -0.00637 -0.00638 4.50997 R16 2.08137 -0.00047 0.00000 -0.00068 -0.00068 2.08068 R17 2.07596 -0.00010 0.00000 0.00019 0.00018 2.07614 R18 2.61180 -0.00028 0.00000 0.00159 0.00165 2.61345 R19 2.07837 0.00016 0.00000 0.00029 0.00029 2.07866 R20 2.07846 -0.00026 0.00000 0.00082 0.00082 2.07928 R21 5.49638 -0.00028 0.00000 0.02285 0.02278 5.51916 R22 4.48451 0.00022 0.00000 -0.01040 -0.01036 4.47415 R23 4.83701 0.00044 0.00000 0.00791 0.00793 4.84494 R24 2.07675 0.00021 0.00000 0.00163 0.00161 2.07837 R25 2.07736 0.00013 0.00000 0.00025 0.00025 2.07761 R26 4.48479 0.00023 0.00000 -0.00403 -0.00402 4.48078 R27 5.52850 -0.00058 0.00000 -0.02306 -0.02310 5.50540 A1 2.11618 -0.00009 0.00000 0.00087 0.00082 2.11700 A2 2.10159 0.00006 0.00000 -0.00628 -0.00631 2.09527 A3 2.00304 -0.00004 0.00000 0.00017 0.00013 2.00317 A4 2.11373 0.00013 0.00000 0.00233 0.00230 2.11603 A5 2.08888 0.00012 0.00000 -0.00061 -0.00060 2.08828 A6 2.06692 -0.00023 0.00000 -0.00136 -0.00135 2.06557 A7 2.11416 0.00016 0.00000 0.00052 0.00049 2.11465 A8 2.06666 -0.00012 0.00000 -0.00038 -0.00037 2.06629 A9 2.08796 -0.00001 0.00000 0.00050 0.00051 2.08847 A10 2.11527 0.00001 0.00000 -0.00113 -0.00113 2.11414 A11 2.09794 -0.00017 0.00000 -0.00271 -0.00273 2.09521 A12 2.00130 0.00006 0.00000 0.00093 0.00092 2.00222 A13 2.08376 0.00046 0.00000 0.00755 0.00753 2.09129 A14 2.10035 0.00002 0.00000 -0.00677 -0.00677 2.09359 A15 2.01470 -0.00026 0.00000 -0.00303 -0.00302 2.01168 A16 2.10443 0.00010 0.00000 -0.00813 -0.00811 2.09632 A17 2.08695 0.00023 0.00000 0.00760 0.00758 2.09453 A18 2.01621 -0.00016 0.00000 -0.00297 -0.00300 2.01322 A19 1.72049 0.00008 0.00000 0.00895 0.00891 1.72940 A20 1.54231 0.00020 0.00000 0.00219 0.00220 1.54451 A21 1.77600 -0.00011 0.00000 0.00309 0.00316 1.77916 A22 1.73076 0.00045 0.00000 0.00531 0.00531 1.73607 A23 1.56191 -0.00010 0.00000 -0.00414 -0.00414 1.55777 A24 1.76272 -0.00008 0.00000 0.00611 0.00611 1.76884 A25 1.92199 -0.00040 0.00000 -0.00257 -0.00262 1.91937 A26 1.58170 -0.00018 0.00000 0.00996 0.00996 1.59166 A27 1.57989 0.00002 0.00000 -0.00236 -0.00238 1.57751 A28 1.91510 -0.00038 0.00000 0.00323 0.00315 1.91826 A29 1.56812 -0.00006 0.00000 0.00280 0.00282 1.57094 A30 1.57959 -0.00002 0.00000 0.00196 0.00197 1.58156 D1 0.57974 0.00001 0.00000 0.01714 0.01718 0.59693 D2 -2.74149 0.00018 0.00000 0.01935 0.01937 -2.72212 D3 -2.95334 -0.00020 0.00000 0.00137 0.00142 -2.95192 D4 0.00861 -0.00004 0.00000 0.00358 0.00360 0.01221 D5 0.00194 0.00001 0.00000 0.00083 0.00084 0.00278 D6 2.96126 0.00018 0.00000 0.00486 0.00485 2.96611 D7 -2.96222 -0.00019 0.00000 -0.00142 -0.00139 -2.96360 D8 -0.00289 -0.00002 0.00000 0.00260 0.00262 -0.00027 D9 -0.60603 0.00000 0.00000 -0.00255 -0.00256 -0.60859 D10 2.94592 0.00030 0.00000 0.00555 0.00553 2.95145 D11 2.72002 -0.00016 0.00000 -0.00654 -0.00653 2.71349 D12 -0.01121 0.00014 0.00000 0.00157 0.00156 -0.00965 D13 2.69935 0.00034 0.00000 -0.00034 -0.00031 2.69904 D14 -0.01625 -0.00010 0.00000 0.00971 0.00972 -0.00653 D15 0.00690 -0.00016 0.00000 0.00604 0.00607 0.01297 D16 -2.70870 -0.00060 0.00000 0.01608 0.01610 -2.69260 D17 -1.04891 -0.00026 0.00000 0.00887 0.00891 -1.03999 D18 1.91305 -0.00010 0.00000 0.01108 0.01110 1.92414 D19 0.92061 -0.00029 0.00000 -0.02067 -0.02069 0.89991 D20 3.06115 -0.00029 0.00000 -0.02758 -0.02759 3.03356 D21 -1.20583 -0.00045 0.00000 -0.03053 -0.03055 -1.23638 D22 -1.19766 -0.00023 0.00000 -0.02242 -0.02245 -1.22011 D23 0.94288 -0.00023 0.00000 -0.02933 -0.02934 0.91354 D24 2.95909 -0.00039 0.00000 -0.03228 -0.03230 2.92679 D25 3.07893 -0.00023 0.00000 -0.02327 -0.02327 3.05566 D26 -1.06371 -0.00023 0.00000 -0.03018 -0.03017 -1.09388 D27 0.95250 -0.00039 0.00000 -0.03313 -0.03313 0.91937 D28 1.05205 0.00016 0.00000 -0.00442 -0.00443 1.04762 D29 -1.90509 0.00000 0.00000 -0.00840 -0.00840 -1.91348 D30 -0.90129 -0.00001 0.00000 -0.00897 -0.00894 -0.91023 D31 1.22421 0.00031 0.00000 0.00302 0.00304 1.22724 D32 -3.04412 0.00006 0.00000 0.00010 0.00012 -3.04400 D33 1.22017 0.00002 0.00000 -0.01041 -0.01040 1.20977 D34 -2.93752 0.00034 0.00000 0.00157 0.00158 -2.93594 D35 -0.92266 0.00008 0.00000 -0.00134 -0.00133 -0.92399 D36 -3.05500 0.00004 0.00000 -0.00984 -0.00984 -3.06484 D37 -0.92950 0.00037 0.00000 0.00214 0.00213 -0.92737 D38 1.08535 0.00011 0.00000 -0.00077 -0.00078 1.08457 D39 -0.01065 -0.00020 0.00000 0.01597 0.01596 0.00531 D40 -1.79154 0.00008 0.00000 0.01425 0.01428 -1.77726 D41 1.77605 -0.00036 0.00000 0.02429 0.02431 1.80036 D42 -1.80295 0.00006 0.00000 0.00139 0.00137 -1.80158 D43 1.78779 -0.00044 0.00000 0.00776 0.00775 1.79554 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.056898 0.001800 NO RMS Displacement 0.010984 0.001200 NO Predicted change in Energy=-5.401028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504934 1.997957 1.057543 2 6 0 -1.866471 1.928958 1.279012 3 6 0 -2.614268 0.825587 0.858460 4 6 0 -2.016713 -0.237402 0.208664 5 6 0 -0.649764 -0.833228 1.702079 6 6 0 0.097329 0.253257 2.119252 7 1 0 -3.657151 0.737591 1.202739 8 1 0 -2.349629 2.667870 1.938407 9 1 0 1.126702 0.387267 1.755873 10 1 0 -0.131250 0.742638 3.076849 11 1 0 -1.468158 -1.209265 2.333575 12 1 0 -0.209574 -1.571438 1.015087 13 1 0 -0.050504 1.568319 0.151770 14 1 0 0.093197 2.779399 1.546505 15 1 0 -1.172868 -0.081293 -0.481167 16 1 0 -2.577556 -1.167886 0.045316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381156 0.000000 3 C 2.421440 1.397674 0.000000 4 C 2.828940 2.421019 1.381757 0.000000 5 C 2.907233 3.047791 2.706036 2.110414 0.000000 6 C 2.129301 2.714864 3.044653 2.891413 1.382978 7 H 3.397952 2.152140 1.101761 2.151705 3.429459 8 H 2.151187 1.101923 2.151819 3.397565 3.899112 9 H 2.396711 3.400484 3.871993 3.558810 2.155999 10 H 2.406877 2.765965 3.330691 3.569585 2.154577 11 H 3.583620 3.334546 2.762273 2.400141 1.099982 12 H 3.581845 3.881718 3.398943 2.386571 1.100309 13 H 1.100691 2.167596 2.761149 2.670176 2.920616 14 H 1.098862 2.152929 3.408981 3.916967 3.691513 15 H 2.671525 2.760512 2.166718 1.101050 2.367616 16 H 3.917004 3.408532 2.153250 1.098648 2.563833 6 7 8 9 10 6 C 0.000000 7 H 3.894958 0.000000 8 H 3.442479 2.444749 0.000000 9 H 1.099825 4.828451 4.161652 0.000000 10 H 1.099424 3.993030 3.150202 1.858417 0.000000 11 H 2.153057 3.140180 3.995663 3.100960 2.479860 12 H 2.154734 4.153627 4.837777 2.484134 3.100314 13 H 2.371125 3.847408 3.112404 2.313838 3.040453 14 H 2.590261 4.283955 2.476575 2.614243 2.557484 15 H 2.913332 3.110912 3.846687 3.242209 3.797803 16 H 3.670948 2.477094 4.283545 4.366467 4.338744 11 12 13 14 15 11 H 0.000000 12 H 1.858390 0.000000 13 H 3.805915 3.260168 0.000000 14 H 4.355084 4.393616 1.852742 0.000000 15 H 3.046685 2.321044 2.093210 3.727994 0.000000 16 H 2.543345 2.590491 3.726142 4.996754 1.852300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.463451 -1.396743 0.510568 2 6 0 -1.290936 -0.632339 -0.288524 3 6 0 -1.214221 0.763225 -0.285834 4 6 0 -0.304854 1.427744 0.514615 5 6 0 1.487763 0.619252 -0.251357 6 6 0 1.420580 -0.762093 -0.252038 7 1 0 -1.771450 1.319982 -1.056155 8 1 0 -1.906162 -1.121048 -1.061114 9 1 0 1.932491 -1.339770 0.531448 10 1 0 1.236082 -1.303149 -1.191162 11 1 0 1.362317 1.173495 -1.193184 12 1 0 2.064378 1.140857 0.527181 13 1 0 -0.146140 -1.046966 1.504796 14 1 0 -0.411813 -2.484985 0.367179 15 1 0 -0.035740 1.043322 1.510661 16 1 0 -0.133255 2.503990 0.375780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756274 3.8587466 2.4545828 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0062969316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.787853 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.428510 Diff=-0.536D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071269 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.026107 Diff=-0.452D-01 RMSDP= 0.232D-03. It= 5 PL= 0.570D-03 DiagD=F ESCF= 3.037966 Diff= 0.119D-01 RMSDP= 0.111D-03. It= 6 PL= 0.238D-03 DiagD=F ESCF= 3.037885 Diff=-0.812D-04 RMSDP= 0.110D-03. It= 7 PL= 0.550D-04 DiagD=F ESCF= 3.037832 Diff=-0.523D-04 RMSDP= 0.244D-04. It= 8 PL= 0.294D-04 DiagD=F ESCF= 3.037850 Diff= 0.174D-04 RMSDP= 0.182D-04. 3-point extrapolation. It= 9 PL= 0.166D-04 DiagD=F ESCF= 3.037848 Diff=-0.165D-05 RMSDP= 0.317D-04. It= 10 PL= 0.525D-04 DiagD=F ESCF= 3.037846 Diff=-0.222D-05 RMSDP= 0.243D-04. It= 11 PL= 0.217D-04 DiagD=F ESCF= 3.037850 Diff= 0.388D-05 RMSDP= 0.182D-04. It= 12 PL= 0.129D-04 DiagD=F ESCF= 3.037848 Diff=-0.164D-05 RMSDP= 0.342D-04. It= 13 PL= 0.213D-05 DiagD=F ESCF= 3.037844 Diff=-0.380D-05 RMSDP= 0.538D-05. 4-point extrapolation. It= 14 PL= 0.160D-05 DiagD=F ESCF= 3.037846 Diff= 0.182D-05 RMSDP= 0.409D-05. It= 15 PL= 0.328D-05 DiagD=F ESCF= 3.037846 Diff=-0.246D-06 RMSDP= 0.171D-04. It= 16 PL= 0.104D-05 DiagD=F ESCF= 3.037845 Diff=-0.913D-06 RMSDP= 0.272D-05. It= 17 PL= 0.829D-06 DiagD=F ESCF= 3.037846 Diff= 0.101D-05 RMSDP= 0.204D-05. 3-point extrapolation. It= 18 PL= 0.629D-06 DiagD=F ESCF= 3.037846 Diff=-0.206D-07 RMSDP= 0.545D-05. It= 19 PL= 0.259D-05 DiagD=F ESCF= 3.037846 Diff=-0.846D-08 RMSDP= 0.234D-05. It= 20 PL= 0.721D-06 DiagD=F ESCF= 3.037846 Diff= 0.170D-07 RMSDP= 0.177D-05. It= 21 PL= 0.539D-06 DiagD=F ESCF= 3.037846 Diff=-0.155D-07 RMSDP= 0.541D-05. It= 22 PL= 0.151D-06 DiagD=F ESCF= 3.037846 Diff=-0.826D-07 RMSDP= 0.302D-07. Energy= 0.111640965727 NIter= 23. Dipole moment= 0.214478 -0.008571 0.049981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105751 -0.000211477 -0.000010900 2 6 -0.000152037 0.000151022 -0.000028739 3 6 -0.000223130 0.000263630 0.000240334 4 6 0.000109712 -0.000062155 -0.000488177 5 6 0.000619050 0.000010431 0.000737968 6 6 -0.000225488 0.000110674 -0.000150315 7 1 -0.000025003 -0.000001009 0.000017030 8 1 0.000020267 -0.000003898 0.000006521 9 1 0.000042657 0.000002706 -0.000037928 10 1 0.000038086 0.000113254 -0.000036765 11 1 -0.000030419 -0.000045607 -0.000180872 12 1 -0.000053484 0.000042791 -0.000122613 13 1 0.000014671 0.000059850 0.000050946 14 1 0.000003577 -0.000223709 0.000072598 15 1 0.000023867 -0.000108446 0.000075116 16 1 -0.000268077 -0.000098059 -0.000144205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737968 RMS 0.000193937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000388851 RMS 0.000077145 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.05465 0.00226 0.01002 0.01127 0.01359 Eigenvalues --- 0.01534 0.02100 0.02406 0.02540 0.03427 Eigenvalues --- 0.03836 0.04176 0.04668 0.04791 0.05257 Eigenvalues --- 0.06179 0.06454 0.07554 0.07687 0.08112 Eigenvalues --- 0.08301 0.08432 0.08576 0.09682 0.13898 Eigenvalues --- 0.15687 0.16084 0.18775 0.33372 0.33803 Eigenvalues --- 0.34373 0.34785 0.35136 0.35476 0.36021 Eigenvalues --- 0.37091 0.37170 0.37769 0.40690 0.46523 Eigenvalues --- 0.52829 0.629081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08215 0.33492 0.15286 0.02846 -0.02440 R6 R7 R8 R9 R10 1 -0.02240 0.05425 0.00140 -0.05311 -0.07194 R11 R12 R13 R14 R15 1 0.00089 -0.02210 0.43207 0.11806 0.24964 R16 R17 R18 R19 R20 1 -0.01296 -0.01485 -0.09630 -0.00626 -0.01499 R21 R22 R23 R24 R25 1 0.06273 0.13385 0.24596 -0.00940 0.00037 R26 R27 A1 A2 A3 1 0.07285 0.03517 0.06855 0.00938 -0.00455 A4 A5 A6 A7 A8 1 0.01647 0.01305 -0.02595 0.00994 -0.02855 A9 A10 A11 A12 A13 1 0.01757 0.06506 0.04043 -0.00710 0.05676 A14 A15 A16 A17 A18 1 0.04672 0.00173 0.04110 0.05165 -0.00229 A19 A20 A21 A22 A23 1 -0.01552 -0.11411 -0.05873 -0.03603 -0.13092 A24 A25 A26 A27 A28 1 -0.08198 -0.03377 -0.14392 -0.06895 -0.00122 A29 A30 D1 D2 D3 1 -0.07604 -0.14672 -0.16284 -0.14183 0.04675 D4 D5 D6 D7 D8 1 0.06777 -0.01632 -0.02127 -0.04085 -0.04581 D9 D10 D11 D12 D13 1 0.20398 -0.06825 0.21364 -0.05859 0.26048 D14 D15 D16 D17 D18 1 0.02473 -0.00087 -0.23662 -0.03148 -0.01047 D19 D20 D21 D22 D23 1 -0.00027 0.01160 0.00762 -0.04924 -0.03738 D24 D25 D26 D27 D28 1 -0.04135 -0.01526 -0.00340 -0.00737 0.04026 D29 D30 D31 D32 D33 1 0.04992 -0.01677 -0.02720 -0.02977 0.02174 D34 D35 D36 D37 D38 1 0.01131 0.00874 -0.02025 -0.03069 -0.03325 D39 D40 D41 D42 D43 1 0.00906 0.08516 -0.15060 0.18438 -0.07697 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02304 -0.08215 0.00020 -0.05465 2 R2 -0.37092 0.33492 -0.00001 0.00226 3 R3 -0.23001 0.15286 0.00017 0.01002 4 R4 -0.23796 0.02846 -0.00015 0.01127 5 R5 0.01147 -0.02440 0.00002 0.01359 6 R6 0.00978 -0.02240 0.00002 0.01534 7 R7 -0.06878 0.05425 -0.00007 0.02100 8 R8 0.01082 0.00140 0.00001 0.02406 9 R9 -0.12509 -0.05311 -0.00003 0.02540 10 R10 0.00830 -0.07194 -0.00002 0.03427 11 R11 0.01076 0.00089 0.00004 0.03836 12 R12 -0.07554 -0.02210 0.00000 0.04176 13 R13 -0.34178 0.43207 -0.00009 0.04668 14 R14 -0.24037 0.11806 -0.00009 0.04791 15 R15 -0.25108 0.24964 0.00004 0.05257 16 R16 0.01058 -0.01296 0.00001 0.06179 17 R17 0.01227 -0.01485 -0.00002 0.06454 18 R18 0.00729 -0.09630 0.00001 0.07554 19 R19 0.00943 -0.00626 -0.00001 0.07687 20 R20 0.01314 -0.01499 -0.00007 0.08112 21 R21 -0.11409 0.06273 -0.00005 0.08301 22 R22 -0.15172 0.13385 0.00006 0.08432 23 R23 -0.31591 0.24596 0.00011 0.08576 24 R24 0.00915 -0.00940 0.00004 0.09682 25 R25 0.01367 0.00037 -0.00043 0.13898 26 R26 -0.15636 0.07285 -0.00003 0.15687 27 R27 0.02409 0.03517 0.00009 0.16084 28 A1 -0.00930 0.06855 0.00001 0.18775 29 A2 -0.01000 0.00938 0.00009 0.33372 30 A3 -0.01959 -0.00455 0.00009 0.33803 31 A4 0.00946 0.01647 0.00001 0.34373 32 A5 -0.00475 0.01305 -0.00005 0.34785 33 A6 -0.00905 -0.02595 -0.00002 0.35136 34 A7 0.01302 0.00994 -0.00005 0.35476 35 A8 -0.00924 -0.02855 0.00008 0.36021 36 A9 -0.00745 0.01757 -0.00004 0.37091 37 A10 -0.00706 0.06506 -0.00001 0.37170 38 A11 -0.01395 0.04043 -0.00011 0.37769 39 A12 -0.01948 -0.00710 0.00010 0.40690 40 A13 -0.01217 0.05676 -0.00031 0.46523 41 A14 -0.01839 0.04672 0.00029 0.52829 42 A15 -0.01825 0.00173 0.00016 0.62908 43 A16 -0.01429 0.04110 0.000001000.00000 44 A17 -0.00664 0.05165 0.000001000.00000 45 A18 -0.02574 -0.00229 0.000001000.00000 46 A19 0.03155 -0.01552 0.000001000.00000 47 A20 0.08952 -0.11411 0.000001000.00000 48 A21 -0.02079 -0.05873 0.000001000.00000 49 A22 0.03093 -0.03603 0.000001000.00000 50 A23 0.07876 -0.13092 0.000001000.00000 51 A24 -0.00776 -0.08198 0.000001000.00000 52 A25 0.05113 -0.03377 0.000001000.00000 53 A26 0.03225 -0.14392 0.000001000.00000 54 A27 0.02506 -0.06895 0.000001000.00000 55 A28 0.01113 -0.00122 0.000001000.00000 56 A29 0.05164 -0.07604 0.000001000.00000 57 A30 0.04659 -0.14672 0.000001000.00000 58 D1 0.17256 -0.16284 0.000001000.00000 59 D2 0.14300 -0.14183 0.000001000.00000 60 D3 0.05640 0.04675 0.000001000.00000 61 D4 0.02685 0.06777 0.000001000.00000 62 D5 0.00855 -0.01632 0.000001000.00000 63 D6 -0.01582 -0.02127 0.000001000.00000 64 D7 0.03734 -0.04085 0.000001000.00000 65 D8 0.01297 -0.04581 0.000001000.00000 66 D9 -0.20454 0.20398 0.000001000.00000 67 D10 -0.08725 -0.06825 0.000001000.00000 68 D11 -0.17972 0.21364 0.000001000.00000 69 D12 -0.06243 -0.05859 0.000001000.00000 70 D13 -0.16978 0.26048 0.000001000.00000 71 D14 -0.04159 0.02473 0.000001000.00000 72 D15 -0.04408 -0.00087 0.000001000.00000 73 D16 0.08411 -0.23662 0.000001000.00000 74 D17 0.04857 -0.03148 0.000001000.00000 75 D18 0.01902 -0.01047 0.000001000.00000 76 D19 -0.01486 -0.00027 0.000001000.00000 77 D20 -0.00574 0.01160 0.000001000.00000 78 D21 -0.03062 0.00762 0.000001000.00000 79 D22 -0.02288 -0.04924 0.000001000.00000 80 D23 -0.01376 -0.03738 0.000001000.00000 81 D24 -0.03864 -0.04135 0.000001000.00000 82 D25 -0.02115 -0.01526 0.000001000.00000 83 D26 -0.01204 -0.00340 0.000001000.00000 84 D27 -0.03691 -0.00737 0.000001000.00000 85 D28 -0.09328 0.04026 0.000001000.00000 86 D29 -0.06846 0.04992 0.000001000.00000 87 D30 0.07895 -0.01677 0.000001000.00000 88 D31 0.09303 -0.02720 0.000001000.00000 89 D32 0.07599 -0.02977 0.000001000.00000 90 D33 0.08922 0.02174 0.000001000.00000 91 D34 0.10331 0.01131 0.000001000.00000 92 D35 0.08627 0.00874 0.000001000.00000 93 D36 0.08565 -0.02025 0.000001000.00000 94 D37 0.09974 -0.03069 0.000001000.00000 95 D38 0.08269 -0.03325 0.000001000.00000 96 D39 -0.03540 0.00906 0.000001000.00000 97 D40 -0.10073 0.08516 0.000001000.00000 98 D41 0.02747 -0.15060 0.000001000.00000 99 D42 -0.10445 0.18438 0.000001000.00000 100 D43 0.02125 -0.07697 0.000001000.00000 RFO step: Lambda0=7.571405935D-07 Lambda=-8.06498956D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195627 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61001 0.00011 0.00000 0.00085 0.00086 2.61086 R2 4.02380 -0.00012 0.00000 -0.00729 -0.00729 4.01651 R3 4.52913 -0.00003 0.00000 -0.00256 -0.00256 4.52657 R4 4.54834 -0.00014 0.00000 -0.00519 -0.00519 4.54315 R5 2.08000 -0.00004 0.00000 -0.00014 -0.00014 2.07987 R6 2.07655 -0.00012 0.00000 -0.00041 -0.00041 2.07614 R7 2.64122 0.00002 0.00000 -0.00072 -0.00072 2.64050 R8 2.08233 -0.00001 0.00000 0.00000 0.00000 2.08234 R9 5.22692 0.00003 0.00000 0.00272 0.00271 5.22963 R10 2.61114 0.00039 0.00000 0.00107 0.00107 2.61221 R11 2.08203 0.00003 0.00000 0.00015 0.00015 2.08217 R12 5.21994 0.00010 0.00000 0.00835 0.00835 5.22829 R13 3.98810 0.00019 0.00000 0.00372 0.00372 3.99182 R14 4.53561 -0.00003 0.00000 0.00266 0.00266 4.53827 R15 4.50997 0.00002 0.00000 0.00421 0.00421 4.51418 R16 2.08068 -0.00005 0.00000 -0.00015 -0.00015 2.08053 R17 2.07614 0.00008 0.00000 0.00017 0.00017 2.07631 R18 2.61345 -0.00011 0.00000 0.00042 0.00042 2.61387 R19 2.07866 -0.00008 0.00000 -0.00004 -0.00004 2.07862 R20 2.07928 0.00002 0.00000 0.00017 0.00017 2.07945 R21 5.51916 -0.00005 0.00000 -0.00173 -0.00173 5.51744 R22 4.47415 0.00002 0.00000 -0.00140 -0.00140 4.47274 R23 4.84494 0.00027 0.00000 0.00645 0.00645 4.85139 R24 2.07837 0.00007 0.00000 0.00045 0.00045 2.07882 R25 2.07761 0.00007 0.00000 0.00028 0.00028 2.07789 R26 4.48078 -0.00002 0.00000 -0.00411 -0.00411 4.47666 R27 5.50540 -0.00001 0.00000 0.00024 0.00024 5.50564 A1 2.11700 0.00005 0.00000 -0.00046 -0.00047 2.11654 A2 2.09527 0.00000 0.00000 -0.00085 -0.00085 2.09442 A3 2.00317 -0.00003 0.00000 -0.00054 -0.00055 2.00262 A4 2.11603 -0.00005 0.00000 0.00003 0.00003 2.11606 A5 2.08828 0.00001 0.00000 -0.00029 -0.00029 2.08799 A6 2.06557 0.00004 0.00000 0.00007 0.00007 2.06563 A7 2.11465 -0.00007 0.00000 0.00027 0.00027 2.11492 A8 2.06629 0.00003 0.00000 0.00018 0.00018 2.06647 A9 2.08847 0.00004 0.00000 -0.00009 -0.00010 2.08837 A10 2.11414 0.00007 0.00000 0.00064 0.00064 2.11478 A11 2.09521 -0.00003 0.00000 -0.00067 -0.00067 2.09454 A12 2.00222 -0.00001 0.00000 0.00004 0.00004 2.00226 A13 2.09129 0.00009 0.00000 0.00154 0.00154 2.09283 A14 2.09359 0.00001 0.00000 -0.00101 -0.00101 2.09258 A15 2.01168 -0.00004 0.00000 -0.00033 -0.00033 2.01134 A16 2.09632 -0.00005 0.00000 -0.00173 -0.00173 2.09459 A17 2.09453 0.00006 0.00000 0.00073 0.00073 2.09526 A18 2.01322 -0.00001 0.00000 -0.00060 -0.00060 2.01261 A19 1.72940 0.00007 0.00000 0.00291 0.00291 1.73231 A20 1.54451 0.00005 0.00000 0.00129 0.00129 1.54579 A21 1.77916 -0.00018 0.00000 0.00048 0.00048 1.77964 A22 1.73607 -0.00005 0.00000 0.00067 0.00067 1.73674 A23 1.55777 -0.00007 0.00000 -0.00249 -0.00249 1.55527 A24 1.76884 0.00003 0.00000 0.00178 0.00178 1.77062 A25 1.91937 0.00001 0.00000 -0.00062 -0.00063 1.91875 A26 1.59166 -0.00009 0.00000 -0.00034 -0.00034 1.59132 A27 1.57751 -0.00008 0.00000 0.00045 0.00045 1.57797 A28 1.91826 0.00002 0.00000 0.00111 0.00111 1.91936 A29 1.57094 0.00002 0.00000 0.00201 0.00201 1.57295 A30 1.58156 -0.00004 0.00000 0.00063 0.00063 1.58220 D1 0.59693 0.00007 0.00000 0.00504 0.00505 0.60197 D2 -2.72212 0.00003 0.00000 0.00381 0.00381 -2.71831 D3 -2.95192 0.00013 0.00000 -0.00041 -0.00041 -2.95233 D4 0.01221 0.00009 0.00000 -0.00164 -0.00164 0.01057 D5 0.00278 -0.00001 0.00000 -0.00225 -0.00225 0.00052 D6 2.96611 -0.00002 0.00000 0.00003 0.00003 2.96614 D7 -2.96360 0.00003 0.00000 -0.00100 -0.00100 -2.96460 D8 -0.00027 0.00003 0.00000 0.00128 0.00128 0.00101 D9 -0.60859 0.00007 0.00000 0.00059 0.00059 -0.60801 D10 2.95145 -0.00003 0.00000 0.00054 0.00054 2.95199 D11 2.71349 0.00007 0.00000 -0.00175 -0.00175 2.71174 D12 -0.00965 -0.00003 0.00000 -0.00180 -0.00180 -0.01145 D13 2.69904 0.00007 0.00000 -0.00383 -0.00382 2.69521 D14 -0.00653 0.00009 0.00000 0.00050 0.00050 -0.00603 D15 0.01297 -0.00008 0.00000 -0.00424 -0.00424 0.00872 D16 -2.69260 -0.00007 0.00000 0.00008 0.00008 -2.69252 D17 -1.03999 -0.00005 0.00000 0.00181 0.00181 -1.03819 D18 1.92414 -0.00009 0.00000 0.00057 0.00057 1.92472 D19 0.89991 0.00007 0.00000 -0.00007 -0.00007 0.89985 D20 3.03356 0.00003 0.00000 -0.00084 -0.00083 3.03273 D21 -1.23638 0.00002 0.00000 -0.00141 -0.00141 -1.23779 D22 -1.22011 0.00001 0.00000 -0.00002 -0.00002 -1.22013 D23 0.91354 -0.00003 0.00000 -0.00078 -0.00078 0.91276 D24 2.92679 -0.00004 0.00000 -0.00136 -0.00136 2.92543 D25 3.05566 0.00004 0.00000 0.00022 0.00022 3.05588 D26 -1.09388 0.00000 0.00000 -0.00054 -0.00054 -1.09442 D27 0.91937 -0.00001 0.00000 -0.00112 -0.00112 0.91825 D28 1.04762 -0.00003 0.00000 -0.00182 -0.00182 1.04580 D29 -1.91348 -0.00002 0.00000 -0.00416 -0.00416 -1.91764 D30 -0.91023 -0.00005 0.00000 0.00265 0.00265 -0.90758 D31 1.22724 0.00002 0.00000 0.00403 0.00403 1.23127 D32 -3.04400 -0.00002 0.00000 0.00370 0.00370 -3.04030 D33 1.20977 0.00001 0.00000 0.00289 0.00289 1.21267 D34 -2.93594 0.00007 0.00000 0.00427 0.00427 -2.93167 D35 -0.92399 0.00003 0.00000 0.00394 0.00395 -0.92005 D36 -3.06484 -0.00001 0.00000 0.00254 0.00254 -3.06230 D37 -0.92737 0.00005 0.00000 0.00392 0.00392 -0.92346 D38 1.08457 0.00001 0.00000 0.00359 0.00359 1.08816 D39 0.00531 0.00003 0.00000 -0.00148 -0.00148 0.00383 D40 -1.77726 0.00001 0.00000 -0.00389 -0.00389 -1.78115 D41 1.80036 0.00003 0.00000 0.00044 0.00044 1.80079 D42 -1.80158 0.00009 0.00000 -0.00141 -0.00141 -1.80299 D43 1.79554 -0.00006 0.00000 -0.00183 -0.00183 1.79371 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.006468 0.001800 NO RMS Displacement 0.001956 0.001200 NO Predicted change in Energy=-3.652621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504541 1.996026 1.059464 2 6 0 -1.867076 1.929268 1.278289 3 6 0 -2.615350 0.826508 0.858256 4 6 0 -2.018469 -0.237886 0.208939 5 6 0 -0.648005 -0.833375 1.702047 6 6 0 0.097513 0.254587 2.118916 7 1 0 -3.659166 0.740423 1.200434 8 1 0 -2.350122 2.669438 1.936357 9 1 0 1.127589 0.387202 1.756293 10 1 0 -0.130213 0.743509 3.077119 11 1 0 -1.465370 -1.212393 2.333052 12 1 0 -0.206211 -1.569781 1.014005 13 1 0 -0.049878 1.568186 0.153046 14 1 0 0.092696 2.777922 1.548308 15 1 0 -1.174034 -0.083773 -0.480494 16 1 0 -2.580979 -1.167530 0.045933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381609 0.000000 3 C 2.421523 1.397291 0.000000 4 C 2.829441 2.421360 1.382322 0.000000 5 C 2.904997 3.049246 2.708808 2.112381 0.000000 6 C 2.125446 2.714926 3.045650 2.892737 1.383199 7 H 3.398245 2.151976 1.101838 2.152216 3.434464 8 H 2.151417 1.101925 2.151520 3.398014 3.901513 9 H 2.395358 3.402128 3.874152 3.561281 2.155339 10 H 2.404133 2.767401 3.332589 3.571429 2.155341 11 H 3.583179 3.338252 2.766693 2.401550 1.099958 12 H 3.578555 3.882224 3.401531 2.388799 1.100399 13 H 1.100617 2.167662 2.762074 2.672147 2.919702 14 H 1.098646 2.152633 3.408475 3.917400 3.689680 15 H 2.673061 2.761514 2.167546 1.100971 2.366874 16 H 3.917515 3.408594 2.153424 1.098738 2.567248 6 7 8 9 10 6 C 0.000000 7 H 3.897728 0.000000 8 H 3.443218 2.444643 0.000000 9 H 1.100063 4.831850 4.163592 0.000000 10 H 1.099571 3.996932 3.152545 1.858387 0.000000 11 H 2.154180 3.147865 4.001095 3.100773 2.482304 12 H 2.154390 4.158690 4.839222 2.481894 3.100569 13 H 2.368948 3.848269 3.111925 2.313343 3.039203 14 H 2.587051 4.283560 2.475825 2.613389 2.554562 15 H 2.913460 3.111382 3.847664 3.243841 3.798759 16 H 3.673417 2.477023 4.283610 4.369897 4.341245 11 12 13 14 15 11 H 0.000000 12 H 1.858251 0.000000 13 H 3.806267 3.257688 0.000000 14 H 4.354998 4.390598 1.852173 0.000000 15 H 3.045439 2.319144 2.096204 3.729604 0.000000 16 H 2.545095 2.595861 3.728550 4.997225 1.852335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.445203 -1.401060 0.509917 2 6 0 -1.284710 -0.646652 -0.286914 3 6 0 -1.224277 0.749330 -0.285469 4 6 0 -0.321356 1.425667 0.513352 5 6 0 1.481903 0.634950 -0.251616 6 6 0 1.428129 -0.747203 -0.252066 7 1 0 -1.790763 1.299202 -1.054093 8 1 0 -1.896030 -1.143171 -1.057625 9 1 0 1.948634 -1.318338 0.530889 10 1 0 1.250219 -1.291000 -1.191049 11 1 0 1.352120 1.189211 -1.192816 12 1 0 2.052731 1.161370 0.528074 13 1 0 -0.132418 -1.048635 1.504563 14 1 0 -0.382359 -2.488510 0.366655 15 1 0 -0.045475 1.045759 1.509192 16 1 0 -0.163572 2.503919 0.372984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766679 3.8572005 2.4529547 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9911385057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.791301 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.428209 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071083 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.026042 Diff=-0.450D-01 RMSDP= 0.240D-03. It= 5 PL= 0.556D-03 DiagD=F ESCF= 3.037859 Diff= 0.118D-01 RMSDP= 0.124D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.037764 Diff=-0.955D-04 RMSDP= 0.137D-03. It= 7 PL= 0.571D-04 DiagD=F ESCF= 3.037687 Diff=-0.766D-04 RMSDP= 0.366D-04. It= 8 PL= 0.313D-04 DiagD=F ESCF= 3.037709 Diff= 0.218D-04 RMSDP= 0.276D-04. 3-point extrapolation. It= 9 PL= 0.183D-04 DiagD=F ESCF= 3.037705 Diff=-0.376D-05 RMSDP= 0.513D-04. It= 10 PL= 0.591D-04 DiagD=F ESCF= 3.037701 Diff=-0.404D-05 RMSDP= 0.355D-04. It= 11 PL= 0.229D-04 DiagD=F ESCF= 3.037708 Diff= 0.727D-05 RMSDP= 0.267D-04. It= 12 PL= 0.142D-04 DiagD=F ESCF= 3.037705 Diff=-0.352D-05 RMSDP= 0.545D-04. 3-point extrapolation. It= 13 PL= 0.243D-05 DiagD=F ESCF= 3.037695 Diff=-0.943D-05 RMSDP= 0.692D-05. It= 14 PL= 0.212D-05 DiagD=F ESCF= 3.037701 Diff= 0.574D-05 RMSDP= 0.503D-05. It= 15 PL= 0.137D-05 DiagD=F ESCF= 3.037700 Diff=-0.871D-06 RMSDP= 0.105D-04. It= 16 PL= 0.627D-06 DiagD=F ESCF= 3.037700 Diff=-0.348D-06 RMSDP= 0.126D-05. 4-point extrapolation. It= 17 PL= 0.425D-06 DiagD=F ESCF= 3.037700 Diff= 0.190D-06 RMSDP= 0.960D-06. It= 18 PL= 0.397D-06 DiagD=F ESCF= 3.037700 Diff= 0.123D-07 RMSDP= 0.661D-06. It= 19 PL= 0.203D-06 DiagD=F ESCF= 3.037700 Diff=-0.200D-07 RMSDP= 0.501D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037700 Diff=-0.125D-08 RMSDP= 0.379D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037700 Diff=-0.712D-09 RMSDP= 0.109D-05. It= 22 PL= 0.491D-06 DiagD=F ESCF= 3.037700 Diff=-0.255D-09 RMSDP= 0.430D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037700 Diff= 0.523D-09 RMSDP= 0.325D-06. It= 24 PL= 0.980D-07 DiagD=F ESCF= 3.037700 Diff=-0.523D-09 RMSDP= 0.790D-06. It= 25 PL= 0.225D-07 DiagD=F ESCF= 3.037700 Diff=-0.187D-08 RMSDP= 0.549D-07. Energy= 0.111635608962 NIter= 26. Dipole moment= 0.214950 -0.006733 0.049509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122672 -0.000457153 -0.000069202 2 6 -0.000216357 -0.000054149 0.000123368 3 6 -0.000046270 0.000065903 -0.000053670 4 6 0.000259894 -0.000003670 0.000088899 5 6 0.000102432 -0.000024339 0.000246539 6 6 -0.000128723 0.000542773 -0.000117780 7 1 0.000045158 -0.000041751 0.000021553 8 1 0.000023844 0.000017461 -0.000008344 9 1 -0.000014841 0.000036196 0.000004551 10 1 0.000019309 -0.000035302 -0.000046753 11 1 0.000008452 0.000064118 -0.000166815 12 1 -0.000102713 0.000044470 -0.000074089 13 1 0.000003129 0.000014420 -0.000077942 14 1 0.000126328 -0.000107367 0.000189122 15 1 -0.000026926 -0.000006432 0.000027756 16 1 -0.000175389 -0.000055178 -0.000087191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542773 RMS 0.000140578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268069 RMS 0.000061800 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.05624 0.00184 0.00959 0.01088 0.01357 Eigenvalues --- 0.01591 0.02021 0.02371 0.02509 0.03418 Eigenvalues --- 0.03830 0.04174 0.04623 0.04768 0.05257 Eigenvalues --- 0.06183 0.06457 0.07532 0.07675 0.08099 Eigenvalues --- 0.08296 0.08424 0.08550 0.09690 0.13593 Eigenvalues --- 0.15690 0.16073 0.18778 0.33364 0.33789 Eigenvalues --- 0.34386 0.34778 0.35141 0.35480 0.36011 Eigenvalues --- 0.37101 0.37171 0.37806 0.40768 0.46692 Eigenvalues --- 0.53298 0.630581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08573 0.37327 0.16521 0.06050 -0.02381 R6 R7 R8 R9 R10 1 -0.02083 0.05942 0.00170 -0.05686 -0.07469 R11 R12 R13 R14 R15 1 0.00113 -0.04701 0.40331 0.10601 0.22422 R16 R17 R18 R19 R20 1 -0.01112 -0.01605 -0.09946 -0.00516 -0.01579 R21 R22 R23 R24 R25 1 0.06507 0.13255 0.20681 -0.01225 -0.00094 R26 R27 A1 A2 A3 1 0.08948 0.02866 0.06802 0.01379 -0.00068 A4 A5 A6 A7 A8 1 0.01706 0.01462 -0.02681 0.00851 -0.02845 A9 A10 A11 A12 A13 1 0.01898 0.05846 0.04421 -0.00665 0.04846 A14 A15 A16 A17 A18 1 0.04881 0.00302 0.04833 0.04950 0.00046 A19 A20 A21 A22 A23 1 -0.02913 -0.12359 -0.05265 -0.03564 -0.11821 A24 A25 A26 A27 A28 1 -0.08947 -0.02964 -0.13681 -0.06873 -0.00551 A29 A30 D1 D2 D3 1 -0.08713 -0.14754 -0.18474 -0.15550 0.04448 D4 D5 D6 D7 D8 1 0.07372 -0.00843 -0.01284 -0.04136 -0.04577 D9 D10 D11 D12 D13 1 0.19908 -0.06669 0.20827 -0.05751 0.26964 D14 D15 D16 D17 D18 1 0.01567 0.01980 -0.23417 -0.03385 -0.00461 D19 D20 D21 D22 D23 1 0.00080 0.01460 0.01273 -0.04452 -0.03071 D24 D25 D26 D27 D28 1 -0.03259 -0.01261 0.00120 -0.00068 0.04918 D29 D30 D31 D32 D33 1 0.05837 -0.02491 -0.04013 -0.04132 0.00947 D34 D35 D36 D37 D38 1 -0.00576 -0.00694 -0.02985 -0.04507 -0.04625 D39 D40 D41 D42 D43 1 0.01245 0.10166 -0.15231 0.18043 -0.06941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02316 -0.08573 -0.00018 -0.05624 2 R2 -0.37166 0.37327 -0.00006 0.00184 3 R3 -0.23007 0.16521 0.00012 0.00959 4 R4 -0.23838 0.06050 -0.00004 0.01088 5 R5 0.01143 -0.02381 0.00001 0.01357 6 R6 0.00968 -0.02083 0.00001 0.01591 7 R7 -0.06880 0.05942 -0.00005 0.02021 8 R8 0.01078 0.00170 -0.00001 0.02371 9 R9 -0.12437 -0.05686 0.00003 0.02509 10 R10 0.00849 -0.07469 -0.00002 0.03418 11 R11 0.01075 0.00113 0.00004 0.03830 12 R12 -0.07360 -0.04701 0.00000 0.04174 13 R13 -0.34056 0.40331 -0.00009 0.04623 14 R14 -0.23958 0.10601 -0.00003 0.04768 15 R15 -0.24985 0.22422 0.00008 0.05257 16 R16 0.01049 -0.01112 -0.00003 0.06183 17 R17 0.01229 -0.01605 -0.00006 0.06457 18 R18 0.00733 -0.09946 0.00000 0.07532 19 R19 0.00939 -0.00516 -0.00006 0.07675 20 R20 0.01312 -0.01579 -0.00003 0.08099 21 R21 -0.11423 0.06507 -0.00005 0.08296 22 R22 -0.15169 0.13255 0.00002 0.08424 23 R23 -0.31426 0.20681 0.00009 0.08550 24 R24 0.00920 -0.01225 0.00009 0.09690 25 R25 0.01367 -0.00094 -0.00044 0.13593 26 R26 -0.15689 0.08948 -0.00003 0.15690 27 R27 0.02433 0.02866 0.00007 0.16073 28 A1 -0.00976 0.06802 0.00001 0.18778 29 A2 -0.01020 0.01379 0.00009 0.33364 30 A3 -0.01977 -0.00068 0.00005 0.33789 31 A4 0.00935 0.01706 -0.00003 0.34386 32 A5 -0.00474 0.01462 -0.00008 0.34778 33 A6 -0.00899 -0.02681 0.00005 0.35141 34 A7 0.01306 0.00851 0.00002 0.35480 35 A8 -0.00918 -0.02845 0.00007 0.36011 36 A9 -0.00744 0.01898 -0.00004 0.37101 37 A10 -0.00688 0.05846 0.00001 0.37171 38 A11 -0.01411 0.04421 0.00012 0.37806 39 A12 -0.01943 -0.00665 0.00012 0.40768 40 A13 -0.01190 0.04846 -0.00006 0.46692 41 A14 -0.01852 0.04881 -0.00011 0.53298 42 A15 -0.01824 0.00302 0.00007 0.63058 43 A16 -0.01470 0.04833 0.000001000.00000 44 A17 -0.00668 0.04950 0.000001000.00000 45 A18 -0.02598 0.00046 0.000001000.00000 46 A19 0.03205 -0.02913 0.000001000.00000 47 A20 0.08962 -0.12359 0.000001000.00000 48 A21 -0.02058 -0.05265 0.000001000.00000 49 A22 0.03101 -0.03564 0.000001000.00000 50 A23 0.07813 -0.11821 0.000001000.00000 51 A24 -0.00739 -0.08947 0.000001000.00000 52 A25 0.05091 -0.02964 0.000001000.00000 53 A26 0.03212 -0.13681 0.000001000.00000 54 A27 0.02518 -0.06873 0.000001000.00000 55 A28 0.01129 -0.00551 0.000001000.00000 56 A29 0.05196 -0.08713 0.000001000.00000 57 A30 0.04668 -0.14754 0.000001000.00000 58 D1 0.17327 -0.18474 0.000001000.00000 59 D2 0.14359 -0.15550 0.000001000.00000 60 D3 0.05631 0.04448 0.000001000.00000 61 D4 0.02663 0.07372 0.000001000.00000 62 D5 0.00823 -0.00843 0.000001000.00000 63 D6 -0.01568 -0.01284 0.000001000.00000 64 D7 0.03715 -0.04136 0.000001000.00000 65 D8 0.01324 -0.04577 0.000001000.00000 66 D9 -0.20431 0.19908 0.000001000.00000 67 D10 -0.08721 -0.06669 0.000001000.00000 68 D11 -0.17997 0.20827 0.000001000.00000 69 D12 -0.06286 -0.05751 0.000001000.00000 70 D13 -0.17042 0.26964 0.000001000.00000 71 D14 -0.04168 0.01567 0.000001000.00000 72 D15 -0.04491 0.01980 0.000001000.00000 73 D16 0.08382 -0.23417 0.000001000.00000 74 D17 0.04894 -0.03385 0.000001000.00000 75 D18 0.01926 -0.00461 0.000001000.00000 76 D19 -0.01483 0.00080 0.000001000.00000 77 D20 -0.00584 0.01460 0.000001000.00000 78 D21 -0.03075 0.01273 0.000001000.00000 79 D22 -0.02293 -0.04452 0.000001000.00000 80 D23 -0.01393 -0.03071 0.000001000.00000 81 D24 -0.03885 -0.03259 0.000001000.00000 82 D25 -0.02111 -0.01261 0.000001000.00000 83 D26 -0.01212 0.00120 0.000001000.00000 84 D27 -0.03703 -0.00068 0.000001000.00000 85 D28 -0.09366 0.04918 0.000001000.00000 86 D29 -0.06932 0.05837 0.000001000.00000 87 D30 0.07961 -0.02491 0.000001000.00000 88 D31 0.09385 -0.04013 0.000001000.00000 89 D32 0.07683 -0.04132 0.000001000.00000 90 D33 0.08983 0.00947 0.000001000.00000 91 D34 0.10408 -0.00576 0.000001000.00000 92 D35 0.08705 -0.00694 0.000001000.00000 93 D36 0.08627 -0.02985 0.000001000.00000 94 D37 0.10052 -0.04507 0.000001000.00000 95 D38 0.08349 -0.04625 0.000001000.00000 96 D39 -0.03582 0.01245 0.000001000.00000 97 D40 -0.10141 0.10166 0.000001000.00000 98 D41 0.02732 -0.15231 0.000001000.00000 99 D42 -0.10483 0.18043 0.000001000.00000 100 D43 0.02068 -0.06941 0.000001000.00000 RFO step: Lambda0=5.959502020D-07 Lambda=-6.29773461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304731 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 0.00014 0.00000 0.00020 0.00020 2.61106 R2 4.01651 -0.00027 0.00000 -0.00657 -0.00657 4.00994 R3 4.52657 -0.00013 0.00000 -0.00343 -0.00343 4.52314 R4 4.54315 -0.00011 0.00000 -0.00480 -0.00480 4.53836 R5 2.07987 0.00007 0.00000 0.00007 0.00007 2.07994 R6 2.07614 0.00008 0.00000 -0.00008 -0.00008 2.07605 R7 2.64050 -0.00009 0.00000 -0.00035 -0.00035 2.64015 R8 2.08234 0.00000 0.00000 -0.00007 -0.00007 2.08226 R9 5.22963 0.00001 0.00000 -0.00766 -0.00766 5.22197 R10 2.61221 -0.00001 0.00000 -0.00082 -0.00082 2.61139 R11 2.08217 -0.00003 0.00000 -0.00009 -0.00009 2.08209 R12 5.22829 -0.00005 0.00000 0.00484 0.00485 5.23314 R13 3.99182 0.00001 0.00000 0.00825 0.00824 4.00007 R14 4.53827 -0.00005 0.00000 0.00035 0.00035 4.53862 R15 4.51418 -0.00006 0.00000 0.00771 0.00771 4.52188 R16 2.08053 -0.00003 0.00000 -0.00035 -0.00035 2.08019 R17 2.07631 0.00008 0.00000 0.00007 0.00007 2.07638 R18 2.61387 0.00006 0.00000 0.00001 0.00001 2.61388 R19 2.07862 -0.00009 0.00000 -0.00020 -0.00020 2.07842 R20 2.07945 0.00000 0.00000 -0.00010 -0.00010 2.07935 R21 5.51744 -0.00007 0.00000 -0.00601 -0.00602 5.51142 R22 4.47274 -0.00001 0.00000 0.00252 0.00252 4.47526 R23 4.85139 0.00011 0.00000 0.00772 0.00773 4.85912 R24 2.07882 0.00005 0.00000 0.00023 0.00023 2.07905 R25 2.07789 -0.00001 0.00000 0.00015 0.00015 2.07804 R26 4.47666 0.00000 0.00000 -0.00181 -0.00180 4.47486 R27 5.50564 0.00000 0.00000 0.00745 0.00744 5.51309 A1 2.11654 0.00002 0.00000 0.00000 0.00000 2.11653 A2 2.09442 0.00002 0.00000 -0.00006 -0.00006 2.09436 A3 2.00262 -0.00001 0.00000 -0.00047 -0.00047 2.00215 A4 2.11606 -0.00006 0.00000 -0.00045 -0.00044 2.11562 A5 2.08799 0.00000 0.00000 0.00011 0.00011 2.08810 A6 2.06563 0.00005 0.00000 0.00049 0.00048 2.06612 A7 2.11492 -0.00003 0.00000 0.00030 0.00030 2.11522 A8 2.06647 0.00004 0.00000 -0.00024 -0.00024 2.06623 A9 2.08837 -0.00002 0.00000 -0.00042 -0.00042 2.08795 A10 2.11478 0.00003 0.00000 0.00149 0.00149 2.11627 A11 2.09454 -0.00005 0.00000 -0.00049 -0.00049 2.09406 A12 2.00226 0.00001 0.00000 0.00001 0.00001 2.00227 A13 2.09283 0.00005 0.00000 0.00152 0.00152 2.09435 A14 2.09258 0.00000 0.00000 -0.00001 -0.00001 2.09257 A15 2.01134 -0.00003 0.00000 0.00018 0.00018 2.01152 A16 2.09459 -0.00003 0.00000 -0.00044 -0.00044 2.09414 A17 2.09526 -0.00001 0.00000 -0.00007 -0.00007 2.09519 A18 2.01261 0.00001 0.00000 -0.00025 -0.00025 2.01237 A19 1.73231 0.00004 0.00000 0.00092 0.00092 1.73323 A20 1.54579 0.00011 0.00000 0.00213 0.00213 1.54793 A21 1.77964 -0.00022 0.00000 -0.00171 -0.00170 1.77794 A22 1.73674 0.00000 0.00000 -0.00012 -0.00012 1.73662 A23 1.55527 0.00000 0.00000 -0.00249 -0.00249 1.55278 A24 1.77062 0.00003 0.00000 0.00012 0.00012 1.77074 A25 1.91875 -0.00001 0.00000 -0.00043 -0.00044 1.91831 A26 1.59132 -0.00001 0.00000 -0.00377 -0.00376 1.58756 A27 1.57797 -0.00004 0.00000 0.00024 0.00024 1.57820 A28 1.91936 -0.00004 0.00000 0.00004 0.00004 1.91940 A29 1.57295 0.00005 0.00000 0.00124 0.00125 1.57420 A30 1.58220 0.00007 0.00000 0.00053 0.00053 1.58273 D1 0.60197 0.00005 0.00000 0.00042 0.00043 0.60240 D2 -2.71831 0.00005 0.00000 0.00149 0.00149 -2.71682 D3 -2.95233 0.00012 0.00000 -0.00120 -0.00120 -2.95353 D4 0.01057 0.00012 0.00000 -0.00013 -0.00013 0.01044 D5 0.00052 0.00004 0.00000 -0.00022 -0.00022 0.00030 D6 2.96614 -0.00001 0.00000 -0.00260 -0.00260 2.96353 D7 -2.96460 0.00005 0.00000 -0.00124 -0.00124 -2.96584 D8 0.00101 -0.00001 0.00000 -0.00362 -0.00362 -0.00261 D9 -0.60801 -0.00003 0.00000 0.00000 0.00000 -0.60801 D10 2.95199 -0.00001 0.00000 -0.00283 -0.00283 2.94915 D11 2.71174 0.00002 0.00000 0.00239 0.00239 2.71413 D12 -0.01145 0.00004 0.00000 -0.00044 -0.00044 -0.01189 D13 2.69521 -0.00002 0.00000 -0.00304 -0.00303 2.69218 D14 -0.00603 0.00006 0.00000 -0.00101 -0.00101 -0.00704 D15 0.00872 -0.00007 0.00000 -0.00730 -0.00730 0.00142 D16 -2.69252 0.00000 0.00000 -0.00527 -0.00527 -2.69779 D17 -1.03819 -0.00011 0.00000 -0.00268 -0.00268 -1.04086 D18 1.92472 -0.00011 0.00000 -0.00161 -0.00161 1.92310 D19 0.89985 0.00005 0.00000 0.00534 0.00534 0.90518 D20 3.03273 0.00003 0.00000 0.00540 0.00540 3.03813 D21 -1.23779 0.00004 0.00000 0.00517 0.00517 -1.23261 D22 -1.22013 0.00001 0.00000 0.00490 0.00489 -1.21523 D23 0.91276 -0.00001 0.00000 0.00496 0.00496 0.91771 D24 2.92543 0.00000 0.00000 0.00473 0.00473 2.93016 D25 3.05588 0.00002 0.00000 0.00503 0.00503 3.06091 D26 -1.09442 0.00000 0.00000 0.00509 0.00509 -1.08933 D27 0.91825 0.00000 0.00000 0.00487 0.00486 0.92312 D28 1.04580 -0.00003 0.00000 -0.00271 -0.00271 1.04308 D29 -1.91764 0.00002 0.00000 -0.00032 -0.00032 -1.91796 D30 -0.90758 -0.00006 0.00000 0.00545 0.00545 -0.90213 D31 1.23127 -0.00002 0.00000 0.00534 0.00534 1.23661 D32 -3.04030 -0.00004 0.00000 0.00546 0.00546 -3.03484 D33 1.21267 -0.00003 0.00000 0.00649 0.00649 1.21916 D34 -2.93167 0.00002 0.00000 0.00638 0.00638 -2.92529 D35 -0.92005 -0.00001 0.00000 0.00650 0.00650 -0.91355 D36 -3.06230 -0.00001 0.00000 0.00598 0.00598 -3.05633 D37 -0.92346 0.00003 0.00000 0.00586 0.00586 -0.91759 D38 1.08816 0.00000 0.00000 0.00598 0.00598 1.09415 D39 0.00383 0.00000 0.00000 -0.00593 -0.00593 -0.00210 D40 -1.78115 -0.00002 0.00000 -0.00731 -0.00730 -1.78845 D41 1.80079 0.00006 0.00000 -0.00528 -0.00528 1.79552 D42 -1.80299 0.00000 0.00000 -0.00167 -0.00166 -1.80466 D43 1.79371 -0.00005 0.00000 -0.00593 -0.00593 1.78778 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.011564 0.001800 NO RMS Displacement 0.003048 0.001200 NO Predicted change in Energy=-2.851180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503793 1.993234 1.059271 2 6 0 -1.866511 1.928827 1.278329 3 6 0 -2.616215 0.827431 0.857878 4 6 0 -2.021408 -0.237263 0.208074 5 6 0 -0.644829 -0.833207 1.701555 6 6 0 0.096818 0.256614 2.120485 7 1 0 -3.659316 0.741596 1.202143 8 1 0 -2.348371 2.670163 1.935890 9 1 0 1.128511 0.390042 1.762413 10 1 0 -0.135263 0.745337 3.077834 11 1 0 -1.463026 -1.215608 2.329249 12 1 0 -0.200784 -1.566149 1.011350 13 1 0 -0.050085 1.565229 0.152406 14 1 0 0.094666 2.774580 1.547400 15 1 0 -1.177006 -0.085802 -0.481695 16 1 0 -2.585003 -1.166694 0.047384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381715 0.000000 3 C 2.421153 1.397107 0.000000 4 C 2.828923 2.421030 1.381887 0.000000 5 C 2.901928 3.049665 2.712170 2.116744 0.000000 6 C 2.121971 2.712966 3.046401 2.896224 1.383204 7 H 3.397696 2.151621 1.101793 2.151531 3.437521 8 H 2.151549 1.101887 2.151630 3.397849 3.902636 9 H 2.393543 3.401816 3.877172 3.568118 2.155174 10 H 2.401596 2.763347 3.330175 3.571914 2.155366 11 H 3.581849 3.339866 2.769257 2.401735 1.099853 12 H 3.572578 3.880822 3.403980 2.392877 1.100346 13 H 1.100656 2.167790 2.761713 2.671739 2.916518 14 H 1.098601 2.152652 3.408182 3.916983 3.686020 15 H 2.673983 2.762578 2.167896 1.100789 2.368207 16 H 3.916694 3.407888 2.152767 1.098773 2.571336 6 7 8 9 10 6 C 0.000000 7 H 3.897064 0.000000 8 H 3.440675 2.444653 0.000000 9 H 1.100185 4.833299 4.161460 0.000000 10 H 1.099650 3.992140 3.147513 1.858411 0.000000 11 H 2.155025 3.150351 4.004720 3.100883 2.483674 12 H 2.154347 4.162155 4.838723 2.481492 3.101228 13 H 2.367993 3.847970 3.111883 2.315658 3.039344 14 H 2.582361 4.283060 2.475936 2.607890 2.552044 15 H 2.917399 3.111554 3.848657 3.252361 3.800825 16 H 3.676373 2.475720 4.282980 4.376635 4.340589 11 12 13 14 15 11 H 0.000000 12 H 1.858222 0.000000 13 H 3.803696 3.250542 0.000000 14 H 4.354227 4.383670 1.851888 0.000000 15 H 3.042971 2.318107 2.097127 3.730437 0.000000 16 H 2.543252 2.602555 3.728303 4.996429 1.852217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.416437 -1.406989 0.511299 2 6 0 -1.271616 -0.670853 -0.286139 3 6 0 -1.239454 0.725884 -0.285870 4 6 0 -0.350754 1.421172 0.511877 5 6 0 1.471704 0.660828 -0.250438 6 6 0 1.440670 -0.722024 -0.253383 7 1 0 -1.815264 1.263232 -1.056355 8 1 0 -1.873634 -1.180724 -1.055399 9 1 0 1.973980 -1.285646 0.526565 10 1 0 1.269683 -1.266903 -1.193118 11 1 0 1.331916 1.215989 -1.189550 12 1 0 2.031343 1.195177 0.531890 13 1 0 -0.110934 -1.047254 1.505634 14 1 0 -0.332182 -2.493195 0.369944 15 1 0 -0.066118 1.049393 1.508120 16 1 0 -0.213467 2.501824 0.368190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774979 3.8561149 2.4525950 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9907162804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.796785 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429472 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071425 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025980 Diff=-0.454D-01 RMSDP= 0.259D-03. It= 5 PL= 0.555D-03 DiagD=F ESCF= 3.037834 Diff= 0.119D-01 RMSDP= 0.142D-03. It= 6 PL= 0.241D-03 DiagD=F ESCF= 3.037714 Diff=-0.120D-03 RMSDP= 0.164D-03. It= 7 PL= 0.605D-04 DiagD=F ESCF= 3.037607 Diff=-0.107D-03 RMSDP= 0.457D-04. It= 8 PL= 0.338D-04 DiagD=F ESCF= 3.037635 Diff= 0.286D-04 RMSDP= 0.346D-04. 3-point extrapolation. It= 9 PL= 0.202D-04 DiagD=F ESCF= 3.037629 Diff=-0.591D-05 RMSDP= 0.670D-04. It= 10 PL= 0.664D-04 DiagD=F ESCF= 3.037624 Diff=-0.558D-05 RMSDP= 0.436D-04. It= 11 PL= 0.248D-04 DiagD=F ESCF= 3.037634 Diff= 0.102D-04 RMSDP= 0.329D-04. It= 12 PL= 0.157D-04 DiagD=F ESCF= 3.037629 Diff=-0.534D-05 RMSDP= 0.704D-04. 3-point extrapolation. It= 13 PL= 0.283D-05 DiagD=F ESCF= 3.037613 Diff=-0.155D-04 RMSDP= 0.774D-05. It= 14 PL= 0.222D-05 DiagD=F ESCF= 3.037623 Diff= 0.978D-05 RMSDP= 0.567D-05. It= 15 PL= 0.146D-05 DiagD=F ESCF= 3.037622 Diff=-0.125D-05 RMSDP= 0.122D-04. It= 16 PL= 0.704D-06 DiagD=F ESCF= 3.037621 Diff=-0.465D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.461D-06 DiagD=F ESCF= 3.037621 Diff= 0.263D-06 RMSDP= 0.101D-05. It= 18 PL= 0.432D-06 DiagD=F ESCF= 3.037622 Diff= 0.159D-07 RMSDP= 0.695D-06. It= 19 PL= 0.217D-06 DiagD=F ESCF= 3.037621 Diff=-0.245D-07 RMSDP= 0.527D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037621 Diff=-0.138D-08 RMSDP= 0.399D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037621 Diff=-0.771D-09 RMSDP= 0.110D-05. It= 22 PL= 0.511D-06 DiagD=F ESCF= 3.037621 Diff=-0.301D-09 RMSDP= 0.455D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.037621 Diff= 0.603D-09 RMSDP= 0.343D-06. It= 24 PL= 0.108D-06 DiagD=F ESCF= 3.037621 Diff=-0.573D-09 RMSDP= 0.895D-06. It= 25 PL= 0.326D-07 DiagD=F ESCF= 3.037621 Diff=-0.238D-08 RMSDP= 0.441D-07. Energy= 0.111632719641 NIter= 26. Dipole moment= 0.215121 -0.004485 0.049113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060934 -0.000210095 -0.000184007 2 6 0.000009513 0.000286886 0.000033084 3 6 -0.000139777 -0.000159667 0.000140274 4 6 0.000229698 -0.000297784 -0.000044276 5 6 0.000162046 0.000160797 0.000217917 6 6 -0.000182407 0.000140721 -0.000003669 7 1 -0.000059128 0.000003181 -0.000015833 8 1 0.000027862 -0.000011570 0.000035277 9 1 -0.000065965 0.000066551 -0.000023794 10 1 0.000055251 -0.000119241 0.000002356 11 1 0.000027842 0.000122641 -0.000131020 12 1 -0.000146650 0.000057897 -0.000071503 13 1 -0.000018250 -0.000019860 -0.000086900 14 1 0.000133908 -0.000011002 0.000204583 15 1 0.000028120 0.000052302 0.000038414 16 1 -0.000122996 -0.000061757 -0.000110904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297784 RMS 0.000122976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253864 RMS 0.000059309 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.05704 0.00198 0.00935 0.01086 0.01371 Eigenvalues --- 0.01588 0.02014 0.02360 0.02532 0.03410 Eigenvalues --- 0.03828 0.04171 0.04522 0.04755 0.05203 Eigenvalues --- 0.06189 0.06446 0.07514 0.07689 0.08080 Eigenvalues --- 0.08299 0.08419 0.08511 0.09714 0.13016 Eigenvalues --- 0.15683 0.16061 0.18778 0.33359 0.33789 Eigenvalues --- 0.34401 0.34773 0.35137 0.35486 0.36006 Eigenvalues --- 0.37101 0.37172 0.37828 0.40744 0.46770 Eigenvalues --- 0.53515 0.631581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08746 0.38443 0.17187 0.06479 -0.02356 R6 R7 R8 R9 R10 1 -0.02012 0.06054 0.00225 -0.04769 -0.07594 R11 R12 R13 R14 R15 1 0.00154 -0.04578 0.39630 0.10755 0.22046 R16 R17 R18 R19 R20 1 -0.01028 -0.01651 -0.10049 -0.00446 -0.01613 R21 R22 R23 R24 R25 1 0.07538 0.12847 0.19953 -0.01320 -0.00123 R26 R27 A1 A2 A3 1 0.09034 0.02348 0.06888 0.01234 -0.00004 A4 A5 A6 A7 A8 1 0.02011 0.01403 -0.02883 0.01026 -0.02971 A9 A10 A11 A12 A13 1 0.01895 0.05639 0.04568 -0.00775 0.04473 A14 A15 A16 A17 A18 1 0.04850 0.00316 0.04954 0.04951 0.00099 A19 A20 A21 A22 A23 1 -0.03008 -0.12858 -0.04604 -0.03398 -0.11717 A24 A25 A26 A27 A28 1 -0.08989 -0.02823 -0.13249 -0.06738 -0.00417 A29 A30 D1 D2 D3 1 -0.08867 -0.15055 -0.18535 -0.15325 0.04323 D4 D5 D6 D7 D8 1 0.07533 -0.00660 -0.00794 -0.04247 -0.04382 D9 D10 D11 D12 D13 1 0.19652 -0.06647 0.20278 -0.06021 0.27179 D14 D15 D16 D17 D18 1 0.01452 0.02883 -0.22844 -0.02824 0.00386 D19 D20 D21 D22 D23 1 -0.00827 0.00644 0.00471 -0.05314 -0.03843 D24 D25 D26 D27 D28 1 -0.04016 -0.02130 -0.00660 -0.00833 0.04820 D29 D30 D31 D32 D33 1 0.05446 -0.02670 -0.04325 -0.04371 0.00617 D34 D35 D36 D37 D38 1 -0.01038 -0.01084 -0.03370 -0.05025 -0.05070 D39 D40 D41 D42 D43 1 0.01860 0.10821 -0.14906 0.18218 -0.06079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02312 -0.08746 -0.00009 -0.05704 2 R2 -0.37247 0.38443 -0.00003 0.00198 3 R3 -0.23052 0.17187 0.00002 0.00935 4 R4 -0.23881 0.06479 -0.00003 0.01086 5 R5 0.01147 -0.02356 -0.00002 0.01371 6 R6 0.00964 -0.02012 0.00006 0.01588 7 R7 -0.06873 0.06054 0.00002 0.02014 8 R8 0.01075 0.00225 0.00004 0.02360 9 R9 -0.12558 -0.04769 0.00004 0.02532 10 R10 0.00846 -0.07594 0.00000 0.03410 11 R11 0.01072 0.00154 0.00004 0.03828 12 R12 -0.07258 -0.04578 0.00000 0.04171 13 R13 -0.33876 0.39630 -0.00007 0.04522 14 R14 -0.23931 0.10755 -0.00006 0.04755 15 R15 -0.24814 0.22046 0.00006 0.05203 16 R16 0.01036 -0.01028 -0.00005 0.06189 17 R17 0.01228 -0.01651 -0.00005 0.06446 18 R18 0.00733 -0.10049 0.00002 0.07514 19 R19 0.00935 -0.00446 -0.00007 0.07689 20 R20 0.01305 -0.01613 -0.00002 0.08080 21 R21 -0.11528 0.07538 -0.00008 0.08299 22 R22 -0.15105 0.12847 0.00003 0.08419 23 R23 -0.31258 0.19953 0.00005 0.08511 24 R24 0.00925 -0.01320 0.00017 0.09714 25 R25 0.01358 -0.00123 -0.00025 0.13016 26 R26 -0.15710 0.09034 -0.00002 0.15683 27 R27 0.02568 0.02348 0.00002 0.16061 28 A1 -0.01002 0.06888 0.00001 0.18778 29 A2 -0.01015 0.01234 0.00006 0.33359 30 A3 -0.01982 -0.00004 0.00006 0.33789 31 A4 0.00926 0.02011 -0.00001 0.34401 32 A5 -0.00470 0.01403 -0.00009 0.34773 33 A6 -0.00888 -0.02883 0.00007 0.35137 34 A7 0.01324 0.01026 0.00000 0.35486 35 A8 -0.00929 -0.02971 0.00002 0.36006 36 A9 -0.00762 0.01895 0.00003 0.37101 37 A10 -0.00642 0.05639 -0.00001 0.37172 38 A11 -0.01417 0.04568 0.00018 0.37828 39 A12 -0.01933 -0.00775 -0.00012 0.40744 40 A13 -0.01138 0.04473 -0.00004 0.46770 41 A14 -0.01843 0.04850 0.00024 0.53515 42 A15 -0.01802 0.00316 0.00029 0.63158 43 A16 -0.01478 0.04954 0.000001000.00000 44 A17 -0.00678 0.04951 0.000001000.00000 45 A18 -0.02611 0.00099 0.000001000.00000 46 A19 0.03223 -0.03008 0.000001000.00000 47 A20 0.08996 -0.12858 0.000001000.00000 48 A21 -0.02087 -0.04604 0.000001000.00000 49 A22 0.03086 -0.03398 0.000001000.00000 50 A23 0.07760 -0.11717 0.000001000.00000 51 A24 -0.00729 -0.08989 0.000001000.00000 52 A25 0.05066 -0.02823 0.000001000.00000 53 A26 0.03136 -0.13249 0.000001000.00000 54 A27 0.02533 -0.06738 0.000001000.00000 55 A28 0.01125 -0.00417 0.000001000.00000 56 A29 0.05208 -0.08867 0.000001000.00000 57 A30 0.04682 -0.15055 0.000001000.00000 58 D1 0.17326 -0.18535 0.000001000.00000 59 D2 0.14385 -0.15325 0.000001000.00000 60 D3 0.05603 0.04323 0.000001000.00000 61 D4 0.02661 0.07533 0.000001000.00000 62 D5 0.00826 -0.00660 0.000001000.00000 63 D6 -0.01608 -0.00794 0.000001000.00000 64 D7 0.03694 -0.04247 0.000001000.00000 65 D8 0.01260 -0.04382 0.000001000.00000 66 D9 -0.20433 0.19652 0.000001000.00000 67 D10 -0.08776 -0.06647 0.000001000.00000 68 D11 -0.17956 0.20278 0.000001000.00000 69 D12 -0.06299 -0.06021 0.000001000.00000 70 D13 -0.17098 0.27179 0.000001000.00000 71 D14 -0.04206 0.01452 0.000001000.00000 72 D15 -0.04627 0.02883 0.000001000.00000 73 D16 0.08265 -0.22844 0.000001000.00000 74 D17 0.04844 -0.02824 0.000001000.00000 75 D18 0.01903 0.00386 0.000001000.00000 76 D19 -0.01392 -0.00827 0.000001000.00000 77 D20 -0.00492 0.00644 0.000001000.00000 78 D21 -0.02982 0.00471 0.000001000.00000 79 D22 -0.02214 -0.05314 0.000001000.00000 80 D23 -0.01314 -0.03843 0.000001000.00000 81 D24 -0.03803 -0.04016 0.000001000.00000 82 D25 -0.02022 -0.02130 0.000001000.00000 83 D26 -0.01121 -0.00660 0.000001000.00000 84 D27 -0.03611 -0.00833 0.000001000.00000 85 D28 -0.09420 0.04820 0.000001000.00000 86 D29 -0.06943 0.05446 0.000001000.00000 87 D30 0.08071 -0.02670 0.000001000.00000 88 D31 0.09480 -0.04325 0.000001000.00000 89 D32 0.07783 -0.04371 0.000001000.00000 90 D33 0.09107 0.00617 0.000001000.00000 91 D34 0.10516 -0.01038 0.000001000.00000 92 D35 0.08820 -0.01084 0.000001000.00000 93 D36 0.08746 -0.03370 0.000001000.00000 94 D37 0.10155 -0.05025 0.000001000.00000 95 D38 0.08458 -0.05070 0.000001000.00000 96 D39 -0.03716 0.01860 0.000001000.00000 97 D40 -0.10283 0.10821 0.000001000.00000 98 D41 0.02609 -0.14906 0.000001000.00000 99 D42 -0.10531 0.18218 0.000001000.00000 100 D43 0.01940 -0.06079 0.000001000.00000 RFO step: Lambda0=1.393635875D-07 Lambda=-2.74289381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157374 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 0.00009 0.00000 -0.00001 -0.00001 2.61105 R2 4.00994 -0.00009 0.00000 -0.00167 -0.00167 4.00827 R3 4.52314 -0.00011 0.00000 -0.00218 -0.00218 4.52096 R4 4.53836 -0.00001 0.00000 0.00061 0.00061 4.53897 R5 2.07994 0.00007 0.00000 0.00020 0.00020 2.08014 R6 2.07605 0.00016 0.00000 0.00040 0.00040 2.07646 R7 2.64015 0.00025 0.00000 0.00085 0.00085 2.64100 R8 2.08226 0.00000 0.00000 -0.00007 -0.00007 2.08220 R9 5.22197 0.00001 0.00000 -0.00266 -0.00266 5.21931 R10 2.61139 0.00019 0.00000 0.00003 0.00003 2.61142 R11 2.08209 0.00005 0.00000 0.00011 0.00011 2.08220 R12 5.23314 -0.00006 0.00000 -0.00080 -0.00080 5.23233 R13 4.00007 0.00000 0.00000 0.00303 0.00303 4.00310 R14 4.53862 -0.00006 0.00000 -0.00050 -0.00050 4.53813 R15 4.52188 -0.00013 0.00000 0.00138 0.00138 4.52326 R16 2.08019 0.00001 0.00000 -0.00006 -0.00006 2.08013 R17 2.07638 0.00006 0.00000 0.00011 0.00011 2.07649 R18 2.61388 -0.00013 0.00000 -0.00059 -0.00059 2.61329 R19 2.07842 -0.00010 0.00000 -0.00032 -0.00032 2.07810 R20 2.07935 0.00001 0.00000 -0.00009 -0.00009 2.07927 R21 5.51142 -0.00004 0.00000 -0.00355 -0.00355 5.50787 R22 4.47526 -0.00001 0.00000 0.00026 0.00026 4.47552 R23 4.85912 0.00012 0.00000 0.00393 0.00393 4.86305 R24 2.07905 0.00000 0.00000 -0.00003 -0.00003 2.07902 R25 2.07804 -0.00006 0.00000 -0.00016 -0.00016 2.07788 R26 4.47486 0.00004 0.00000 0.00014 0.00014 4.47500 R27 5.51309 0.00000 0.00000 0.00161 0.00160 5.51469 A1 2.11653 0.00001 0.00000 -0.00030 -0.00030 2.11624 A2 2.09436 0.00001 0.00000 0.00034 0.00034 2.09470 A3 2.00215 0.00001 0.00000 0.00032 0.00032 2.00247 A4 2.11562 -0.00004 0.00000 -0.00047 -0.00047 2.11515 A5 2.08810 0.00000 0.00000 -0.00010 -0.00010 2.08800 A6 2.06612 0.00003 0.00000 0.00025 0.00025 2.06637 A7 2.11522 -0.00005 0.00000 -0.00006 -0.00006 2.11516 A8 2.06623 0.00003 0.00000 0.00034 0.00034 2.06657 A9 2.08795 0.00001 0.00000 0.00007 0.00007 2.08802 A10 2.11627 -0.00001 0.00000 0.00005 0.00005 2.11631 A11 2.09406 0.00000 0.00000 0.00033 0.00033 2.09439 A12 2.00227 0.00002 0.00000 0.00027 0.00027 2.00254 A13 2.09435 0.00000 0.00000 0.00028 0.00028 2.09463 A14 2.09257 0.00000 0.00000 0.00055 0.00055 2.09312 A15 2.01152 0.00000 0.00000 0.00016 0.00016 2.01168 A16 2.09414 -0.00003 0.00000 0.00006 0.00006 2.09420 A17 2.09519 -0.00001 0.00000 -0.00026 -0.00026 2.09493 A18 2.01237 0.00001 0.00000 -0.00010 -0.00010 2.01226 A19 1.73323 0.00000 0.00000 -0.00009 -0.00009 1.73314 A20 1.54793 0.00005 0.00000 0.00082 0.00082 1.54875 A21 1.77794 -0.00013 0.00000 -0.00167 -0.00167 1.77627 A22 1.73662 -0.00005 0.00000 -0.00100 -0.00101 1.73561 A23 1.55278 -0.00001 0.00000 -0.00129 -0.00129 1.55149 A24 1.77074 0.00005 0.00000 0.00067 0.00067 1.77140 A25 1.91831 0.00007 0.00000 0.00003 0.00003 1.91834 A26 1.58756 -0.00001 0.00000 -0.00166 -0.00166 1.58590 A27 1.57820 -0.00007 0.00000 -0.00069 -0.00069 1.57751 A28 1.91940 0.00002 0.00000 -0.00009 -0.00009 1.91931 A29 1.57420 -0.00001 0.00000 -0.00037 -0.00037 1.57383 A30 1.58273 0.00005 0.00000 0.00118 0.00118 1.58391 D1 0.60240 0.00005 0.00000 0.00072 0.00072 0.60312 D2 -2.71682 -0.00001 0.00000 -0.00136 -0.00136 -2.71818 D3 -2.95353 0.00014 0.00000 0.00183 0.00183 -2.95170 D4 0.01044 0.00009 0.00000 -0.00026 -0.00026 0.01018 D5 0.00030 0.00000 0.00000 -0.00260 -0.00260 -0.00230 D6 2.96353 -0.00001 0.00000 -0.00028 -0.00028 2.96325 D7 -2.96584 0.00005 0.00000 -0.00051 -0.00051 -2.96635 D8 -0.00261 0.00005 0.00000 0.00181 0.00181 -0.00080 D9 -0.60801 0.00001 0.00000 0.00324 0.00324 -0.60477 D10 2.94915 -0.00001 0.00000 0.00135 0.00135 2.95050 D11 2.71413 0.00002 0.00000 0.00086 0.00086 2.71499 D12 -0.01189 -0.00001 0.00000 -0.00103 -0.00103 -0.01292 D13 2.69218 -0.00002 0.00000 -0.00090 -0.00090 2.69128 D14 -0.00704 0.00005 0.00000 -0.00009 -0.00009 -0.00713 D15 0.00142 -0.00002 0.00000 -0.00341 -0.00341 -0.00199 D16 -2.69779 0.00004 0.00000 -0.00260 -0.00261 -2.70040 D17 -1.04086 -0.00001 0.00000 -0.00014 -0.00013 -1.04100 D18 1.92310 -0.00006 0.00000 -0.00222 -0.00222 1.92088 D19 0.90518 0.00006 0.00000 0.00342 0.00342 0.90861 D20 3.03813 0.00003 0.00000 0.00330 0.00330 3.04143 D21 -1.23261 0.00004 0.00000 0.00321 0.00321 -1.22940 D22 -1.21523 0.00004 0.00000 0.00358 0.00358 -1.21165 D23 0.91771 0.00001 0.00000 0.00347 0.00347 0.92118 D24 2.93016 0.00002 0.00000 0.00337 0.00337 2.93353 D25 3.06091 0.00002 0.00000 0.00320 0.00320 3.06411 D26 -1.08933 -0.00001 0.00000 0.00308 0.00308 -1.08625 D27 0.92312 0.00000 0.00000 0.00298 0.00298 0.92610 D28 1.04308 -0.00004 0.00000 0.00109 0.00108 1.04417 D29 -1.91796 -0.00003 0.00000 -0.00129 -0.00129 -1.91925 D30 -0.90213 -0.00003 0.00000 0.00213 0.00213 -0.89999 D31 1.23661 -0.00002 0.00000 0.00171 0.00171 1.23832 D32 -3.03484 -0.00002 0.00000 0.00183 0.00183 -3.03301 D33 1.21916 -0.00005 0.00000 0.00186 0.00186 1.22102 D34 -2.92529 -0.00003 0.00000 0.00144 0.00144 -2.92385 D35 -0.91355 -0.00003 0.00000 0.00156 0.00156 -0.91199 D36 -3.05633 -0.00003 0.00000 0.00191 0.00191 -3.05442 D37 -0.91759 -0.00001 0.00000 0.00149 0.00149 -0.91610 D38 1.09415 -0.00002 0.00000 0.00161 0.00161 1.09575 D39 -0.00210 0.00001 0.00000 -0.00333 -0.00333 -0.00543 D40 -1.78845 0.00002 0.00000 -0.00284 -0.00284 -1.79129 D41 1.79552 0.00009 0.00000 -0.00203 -0.00203 1.79349 D42 -1.80466 -0.00003 0.00000 -0.00140 -0.00140 -1.80605 D43 1.78778 -0.00004 0.00000 -0.00391 -0.00391 1.78387 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006012 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-1.301624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503437 1.992271 1.058267 2 6 0 -1.866110 1.929144 1.277941 3 6 0 -2.616459 0.827069 0.858935 4 6 0 -2.022512 -0.237259 0.207714 5 6 0 -0.643530 -0.832898 1.701373 6 6 0 0.095944 0.257542 2.121499 7 1 0 -3.659535 0.741532 1.203544 8 1 0 -2.346761 2.670569 1.936228 9 1 0 1.128235 0.392004 1.765594 10 1 0 -0.138349 0.745558 3.078573 11 1 0 -1.462023 -1.216680 2.327539 12 1 0 -0.198913 -1.564109 1.009776 13 1 0 -0.050717 1.563141 0.151312 14 1 0 0.096463 2.772832 1.546364 15 1 0 -1.177782 -0.085666 -0.481577 16 1 0 -2.586130 -1.166720 0.046880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381708 0.000000 3 C 2.421217 1.397555 0.000000 4 C 2.828752 2.421395 1.381904 0.000000 5 C 2.900827 3.050061 2.712498 2.118347 0.000000 6 C 2.121086 2.712102 3.045580 2.897457 1.382891 7 H 3.398001 2.152286 1.101852 2.151640 3.438452 8 H 2.151452 1.101852 2.152159 3.398288 3.902619 9 H 2.392388 3.400986 3.877377 3.570738 2.154916 10 H 2.401920 2.761939 3.327832 3.571811 2.154858 11 H 3.581523 3.340831 2.768832 2.401473 1.099683 12 H 3.569724 3.879984 3.403677 2.393605 1.100300 13 H 1.100762 2.167695 2.761443 2.670692 2.914639 14 H 1.098815 2.153033 3.408592 3.916974 3.684143 15 H 2.672767 2.762093 2.167914 1.100760 2.368344 16 H 3.916598 3.408565 2.153033 1.098832 2.573418 6 7 8 9 10 6 C 0.000000 7 H 3.896217 0.000000 8 H 3.438579 2.445687 0.000000 9 H 1.100170 4.833302 4.158914 0.000000 10 H 1.099565 3.989298 3.144471 1.858265 0.000000 11 H 2.154773 3.150717 4.005820 3.100498 2.483253 12 H 2.154364 4.162863 4.837775 2.481726 3.101315 13 H 2.368066 3.847831 3.111935 2.316764 3.040556 14 H 2.580206 4.283833 2.476246 2.604027 2.551987 15 H 2.918249 3.111750 3.848262 3.255098 3.800792 16 H 3.677783 2.476186 4.283891 4.379510 4.340461 11 12 13 14 15 11 H 0.000000 12 H 1.858132 0.000000 13 H 3.801994 3.246323 0.000000 14 H 4.353771 4.379981 1.852346 0.000000 15 H 3.041565 2.316919 2.095086 3.729243 0.000000 16 H 2.543131 2.604590 3.727113 4.996482 1.852402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.408170 -1.408335 0.512435 2 6 0 -1.267897 -0.678197 -0.285616 3 6 0 -1.242993 0.719135 -0.287087 4 6 0 -0.359483 1.419998 0.511574 5 6 0 1.468764 0.668005 -0.249619 6 6 0 1.443780 -0.714652 -0.254436 7 1 0 -1.821747 1.252886 -1.057952 8 1 0 -1.866008 -1.192399 -1.054992 9 1 0 1.980586 -1.277056 0.523970 10 1 0 1.274650 -1.258702 -1.194886 11 1 0 1.326169 1.224005 -1.187613 12 1 0 2.024273 1.204264 0.534280 13 1 0 -0.104754 -1.045386 1.506358 14 1 0 -0.316424 -2.494246 0.371816 15 1 0 -0.072583 1.049453 1.507595 16 1 0 -0.228172 2.501455 0.367913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769106 3.8562991 2.4529661 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9919278809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.789473 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427860 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071028 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026017 Diff=-0.450D-01 RMSDP= 0.254D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.037789 Diff= 0.118D-01 RMSDP= 0.141D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037672 Diff=-0.116D-03 RMSDP= 0.165D-03. It= 7 PL= 0.608D-04 DiagD=F ESCF= 3.037565 Diff=-0.108D-03 RMSDP= 0.469D-04. It= 8 PL= 0.342D-04 DiagD=F ESCF= 3.037592 Diff= 0.279D-04 RMSDP= 0.355D-04. 3-point extrapolation. It= 9 PL= 0.206D-04 DiagD=F ESCF= 3.037586 Diff=-0.621D-05 RMSDP= 0.690D-04. It= 10 PL= 0.676D-04 DiagD=F ESCF= 3.037580 Diff=-0.578D-05 RMSDP= 0.446D-04. It= 11 PL= 0.252D-04 DiagD=F ESCF= 3.037591 Diff= 0.106D-04 RMSDP= 0.337D-04. It= 12 PL= 0.159D-04 DiagD=F ESCF= 3.037585 Diff=-0.560D-05 RMSDP= 0.725D-04. 3-point extrapolation. It= 13 PL= 0.284D-05 DiagD=F ESCF= 3.037569 Diff=-0.164D-04 RMSDP= 0.781D-05. It= 14 PL= 0.215D-05 DiagD=F ESCF= 3.037579 Diff= 0.104D-04 RMSDP= 0.573D-05. It= 15 PL= 0.143D-05 DiagD=F ESCF= 3.037578 Diff=-0.130D-05 RMSDP= 0.124D-04. It= 16 PL= 0.712D-06 DiagD=F ESCF= 3.037578 Diff=-0.477D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.464D-06 DiagD=F ESCF= 3.037578 Diff= 0.271D-06 RMSDP= 0.101D-05. It= 18 PL= 0.429D-06 DiagD=F ESCF= 3.037578 Diff= 0.162D-07 RMSDP= 0.694D-06. It= 19 PL= 0.214D-06 DiagD=F ESCF= 3.037578 Diff=-0.248D-07 RMSDP= 0.526D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037578 Diff=-0.138D-08 RMSDP= 0.398D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037578 Diff=-0.787D-09 RMSDP= 0.107D-05. It= 22 PL= 0.475D-06 DiagD=F ESCF= 3.037578 Diff=-0.323D-09 RMSDP= 0.457D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.037578 Diff= 0.649D-09 RMSDP= 0.345D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037578 Diff=-0.583D-09 RMSDP= 0.874D-06. It= 25 PL= 0.348D-07 DiagD=F ESCF= 3.037578 Diff=-0.226D-08 RMSDP= 0.497D-07. Energy= 0.111631117631 NIter= 26. Dipole moment= 0.214863 -0.003566 0.049358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021322 0.000003306 -0.000226417 2 6 0.000023565 -0.000069442 0.000094069 3 6 0.000014352 -0.000047722 -0.000128852 4 6 -0.000009721 -0.000033853 0.000042631 5 6 0.000197907 0.000034979 0.000216945 6 6 -0.000001605 -0.000041926 0.000093708 7 1 0.000033224 0.000014274 0.000024067 8 1 -0.000017300 -0.000012955 -0.000002959 9 1 -0.000038006 0.000088563 -0.000054590 10 1 0.000041162 -0.000051418 0.000058449 11 1 -0.000049230 0.000075968 -0.000073784 12 1 -0.000125689 0.000047565 -0.000063438 13 1 -0.000003423 0.000024623 -0.000011583 14 1 0.000018499 -0.000053122 0.000078778 15 1 0.000011803 0.000025467 0.000025898 16 1 -0.000074216 -0.000004307 -0.000072921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226417 RMS 0.000074531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091931 RMS 0.000030005 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.05894 0.00221 0.00931 0.01101 0.01379 Eigenvalues --- 0.01741 0.01996 0.02324 0.02521 0.03403 Eigenvalues --- 0.03815 0.04165 0.04390 0.04724 0.05152 Eigenvalues --- 0.06183 0.06437 0.07502 0.07702 0.08072 Eigenvalues --- 0.08282 0.08413 0.08488 0.09667 0.12501 Eigenvalues --- 0.15684 0.16061 0.18776 0.33344 0.33789 Eigenvalues --- 0.34408 0.34762 0.35139 0.35489 0.36005 Eigenvalues --- 0.37103 0.37172 0.37844 0.40766 0.46832 Eigenvalues --- 0.53904 0.630731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08871 0.37192 0.16110 0.06251 -0.02314 R6 R7 R8 R9 R10 1 -0.01919 0.06138 0.00238 -0.05864 -0.07932 R11 R12 R13 R14 R15 1 0.00155 -0.03599 0.41096 0.10773 0.23183 R16 R17 R18 R19 R20 1 -0.01004 -0.01695 -0.10181 -0.00443 -0.01702 R21 R22 R23 R24 R25 1 0.05949 0.12573 0.22148 -0.01342 -0.00123 R26 R27 A1 A2 A3 1 0.08541 0.03654 0.06708 0.01144 0.00054 A4 A5 A6 A7 A8 1 0.02123 0.01411 -0.03035 0.01288 -0.03164 A9 A10 A11 A12 A13 1 0.01932 0.05607 0.04716 -0.00780 0.04381 A14 A15 A16 A17 A18 1 0.05049 0.00410 0.05094 0.04716 -0.00020 A19 A20 A21 A22 A23 1 -0.02847 -0.12541 -0.04603 -0.03494 -0.12561 A24 A25 A26 A27 A28 1 -0.08463 -0.02665 -0.13942 -0.06804 -0.00377 A29 A30 D1 D2 D3 1 -0.08841 -0.14584 -0.18099 -0.15151 0.04239 D4 D5 D6 D7 D8 1 0.07186 -0.01248 -0.00702 -0.04598 -0.04052 D9 D10 D11 D12 D13 1 0.20197 -0.06551 0.20151 -0.06598 0.26220 D14 D15 D16 D17 D18 1 0.01126 0.01230 -0.23865 -0.02832 0.00116 D19 D20 D21 D22 D23 1 0.00309 0.01956 0.01656 -0.04056 -0.02409 D24 D25 D26 D27 D28 1 -0.02709 -0.01020 0.00626 0.00326 0.04288 D29 D30 D31 D32 D33 1 0.04242 -0.00950 -0.02951 -0.02879 0.02173 D34 D35 D36 D37 D38 1 0.00171 0.00243 -0.01955 -0.03956 -0.03884 D39 D40 D41 D42 D43 1 0.00218 0.09050 -0.16044 0.17387 -0.07603 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02307 -0.08871 0.00008 -0.05894 2 R2 -0.37282 0.37192 0.00004 0.00221 3 R3 -0.23097 0.16110 0.00002 0.00931 4 R4 -0.23867 0.06251 0.00000 0.01101 5 R5 0.01152 -0.02314 0.00000 0.01379 6 R6 0.00972 -0.01919 -0.00003 0.01741 7 R7 -0.06853 0.06138 0.00000 0.01996 8 R8 0.01074 0.00238 0.00005 0.02324 9 R9 -0.12610 -0.05864 -0.00002 0.02521 10 R10 0.00854 -0.07932 -0.00001 0.03403 11 R11 0.01074 0.00155 0.00005 0.03815 12 R12 -0.07273 -0.03599 -0.00001 0.04165 13 R13 -0.33826 0.41096 -0.00007 0.04390 14 R14 -0.23949 0.10773 0.00006 0.04724 15 R15 -0.24790 0.23183 0.00001 0.05152 16 R16 0.01033 -0.01004 -0.00003 0.06183 17 R17 0.01231 -0.01695 0.00000 0.06437 18 R18 0.00723 -0.10181 -0.00002 0.07502 19 R19 0.00931 -0.00443 -0.00005 0.07702 20 R20 0.01302 -0.01702 -0.00002 0.08072 21 R21 -0.11598 0.05949 -0.00010 0.08282 22 R22 -0.15095 0.12573 0.00001 0.08413 23 R23 -0.31193 0.22148 0.00000 0.08488 24 R24 0.00927 -0.01342 0.00011 0.09667 25 R25 0.01353 -0.00123 -0.00014 0.12501 26 R26 -0.15707 0.08541 0.00000 0.15684 27 R27 0.02591 0.03654 0.00008 0.16061 28 A1 -0.01013 0.06708 0.00002 0.18776 29 A2 -0.01001 0.01144 0.00002 0.33344 30 A3 -0.01969 0.00054 0.00002 0.33789 31 A4 0.00916 0.02123 0.00002 0.34408 32 A5 -0.00474 0.01411 -0.00002 0.34762 33 A6 -0.00885 -0.03035 0.00000 0.35139 34 A7 0.01336 0.01288 0.00000 0.35489 35 A8 -0.00929 -0.03164 0.00000 0.36005 36 A9 -0.00763 0.01932 -0.00001 0.37103 37 A10 -0.00623 0.05607 0.00001 0.37172 38 A11 -0.01412 0.04716 0.00002 0.37844 39 A12 -0.01926 -0.00780 -0.00004 0.40766 40 A13 -0.01121 0.04381 0.00000 0.46832 41 A14 -0.01828 0.05049 -0.00009 0.53904 42 A15 -0.01788 0.00410 -0.00005 0.63073 43 A16 -0.01473 0.05094 0.000001000.00000 44 A17 -0.00690 0.04716 0.000001000.00000 45 A18 -0.02618 -0.00020 0.000001000.00000 46 A19 0.03222 -0.02847 0.000001000.00000 47 A20 0.09015 -0.12541 0.000001000.00000 48 A21 -0.02119 -0.04603 0.000001000.00000 49 A22 0.03065 -0.03494 0.000001000.00000 50 A23 0.07738 -0.12561 0.000001000.00000 51 A24 -0.00716 -0.08463 0.000001000.00000 52 A25 0.05066 -0.02665 0.000001000.00000 53 A26 0.03101 -0.13942 0.000001000.00000 54 A27 0.02524 -0.06804 0.000001000.00000 55 A28 0.01121 -0.00377 0.000001000.00000 56 A29 0.05197 -0.08841 0.000001000.00000 57 A30 0.04712 -0.14584 0.000001000.00000 58 D1 0.17340 -0.18099 0.000001000.00000 59 D2 0.14361 -0.15151 0.000001000.00000 60 D3 0.05633 0.04239 0.000001000.00000 61 D4 0.02654 0.07186 0.000001000.00000 62 D5 0.00779 -0.01248 0.000001000.00000 63 D6 -0.01615 -0.00702 0.000001000.00000 64 D7 0.03684 -0.04598 0.000001000.00000 65 D8 0.01290 -0.04052 0.000001000.00000 66 D9 -0.20376 0.20197 0.000001000.00000 67 D10 -0.08752 -0.06551 0.000001000.00000 68 D11 -0.17940 0.20151 0.000001000.00000 69 D12 -0.06316 -0.06598 0.000001000.00000 70 D13 -0.17118 0.26220 0.000001000.00000 71 D14 -0.04212 0.01126 0.000001000.00000 72 D15 -0.04686 0.01230 0.000001000.00000 73 D16 0.08220 -0.23865 0.000001000.00000 74 D17 0.04841 -0.02832 0.000001000.00000 75 D18 0.01862 0.00116 0.000001000.00000 76 D19 -0.01337 0.00309 0.000001000.00000 77 D20 -0.00439 0.01956 0.000001000.00000 78 D21 -0.02929 0.01656 0.000001000.00000 79 D22 -0.02157 -0.04056 0.000001000.00000 80 D23 -0.01259 -0.02409 0.000001000.00000 81 D24 -0.03750 -0.02709 0.000001000.00000 82 D25 -0.01966 -0.01020 0.000001000.00000 83 D26 -0.01068 0.00626 0.000001000.00000 84 D27 -0.03559 0.00326 0.000001000.00000 85 D28 -0.09401 0.04288 0.000001000.00000 86 D29 -0.06966 0.04242 0.000001000.00000 87 D30 0.08108 -0.00950 0.000001000.00000 88 D31 0.09505 -0.02951 0.000001000.00000 89 D32 0.07812 -0.02879 0.000001000.00000 90 D33 0.09136 0.02173 0.000001000.00000 91 D34 0.10534 0.00171 0.000001000.00000 92 D35 0.08840 0.00243 0.000001000.00000 93 D36 0.08779 -0.01955 0.000001000.00000 94 D37 0.10177 -0.03956 0.000001000.00000 95 D38 0.08483 -0.03884 0.000001000.00000 96 D39 -0.03789 0.00218 0.000001000.00000 97 D40 -0.10341 0.09050 0.000001000.00000 98 D41 0.02565 -0.16044 0.000001000.00000 99 D42 -0.10566 0.17387 0.000001000.00000 100 D43 0.01866 -0.07603 0.000001000.00000 RFO step: Lambda0=1.096191292D-07 Lambda=-1.60972965D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152593 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 -0.00002 0.00000 0.00020 0.00020 2.61125 R2 4.00827 -0.00002 0.00000 -0.00305 -0.00305 4.00522 R3 4.52096 -0.00005 0.00000 -0.00375 -0.00374 4.51721 R4 4.53897 0.00004 0.00000 0.00169 0.00170 4.54067 R5 2.08014 -0.00002 0.00000 0.00002 0.00002 2.08016 R6 2.07646 0.00001 0.00000 0.00011 0.00011 2.07657 R7 2.64100 -0.00004 0.00000 -0.00007 -0.00007 2.64093 R8 2.08220 0.00000 0.00000 -0.00010 -0.00010 2.08210 R9 5.21931 0.00003 0.00000 -0.00144 -0.00144 5.21787 R10 2.61142 -0.00009 0.00000 -0.00029 -0.00029 2.61113 R11 2.08220 -0.00003 0.00000 -0.00013 -0.00013 2.08207 R12 5.23233 -0.00005 0.00000 0.00186 0.00186 5.23419 R13 4.00310 0.00005 0.00000 0.00172 0.00172 4.00482 R14 4.53813 0.00000 0.00000 -0.00081 -0.00081 4.53732 R15 4.52326 -0.00007 0.00000 -0.00105 -0.00105 4.52221 R16 2.08013 -0.00001 0.00000 -0.00006 -0.00006 2.08007 R17 2.07649 0.00000 0.00000 0.00000 0.00000 2.07649 R18 2.61329 -0.00003 0.00000 0.00009 0.00009 2.61338 R19 2.07810 -0.00002 0.00000 -0.00014 -0.00014 2.07796 R20 2.07927 -0.00001 0.00000 -0.00005 -0.00005 2.07922 R21 5.50787 -0.00002 0.00000 -0.00343 -0.00343 5.50444 R22 4.47552 0.00000 0.00000 0.00011 0.00011 4.47563 R23 4.86305 0.00009 0.00000 0.00304 0.00304 4.86609 R24 2.07902 0.00002 0.00000 0.00013 0.00013 2.07915 R25 2.07788 -0.00001 0.00000 0.00002 0.00002 2.07789 R26 4.47500 0.00004 0.00000 0.00080 0.00080 4.47579 R27 5.51469 0.00001 0.00000 0.00334 0.00334 5.51803 A1 2.11624 0.00001 0.00000 -0.00042 -0.00042 2.11582 A2 2.09470 0.00001 0.00000 0.00009 0.00009 2.09478 A3 2.00247 0.00000 0.00000 0.00032 0.00032 2.00279 A4 2.11515 0.00001 0.00000 -0.00032 -0.00032 2.11483 A5 2.08800 0.00002 0.00000 0.00034 0.00034 2.08834 A6 2.06637 -0.00003 0.00000 0.00014 0.00014 2.06651 A7 2.11516 0.00000 0.00000 0.00002 0.00002 2.11518 A8 2.06657 -0.00003 0.00000 -0.00036 -0.00036 2.06621 A9 2.08802 0.00002 0.00000 0.00003 0.00003 2.08805 A10 2.11631 0.00000 0.00000 -0.00019 -0.00019 2.11613 A11 2.09439 -0.00001 0.00000 -0.00014 -0.00014 2.09425 A12 2.00254 0.00001 0.00000 0.00025 0.00025 2.00279 A13 2.09463 0.00001 0.00000 0.00042 0.00042 2.09505 A14 2.09312 0.00003 0.00000 0.00032 0.00032 2.09344 A15 2.01168 -0.00001 0.00000 0.00009 0.00009 2.01177 A16 2.09420 0.00003 0.00000 0.00013 0.00013 2.09433 A17 2.09493 -0.00001 0.00000 -0.00026 -0.00026 2.09467 A18 2.01226 -0.00001 0.00000 -0.00032 -0.00032 2.01194 A19 1.73314 0.00000 0.00000 -0.00031 -0.00031 1.73282 A20 1.54875 0.00004 0.00000 0.00187 0.00188 1.55062 A21 1.77627 -0.00008 0.00000 -0.00149 -0.00149 1.77478 A22 1.73561 0.00000 0.00000 0.00006 0.00006 1.73567 A23 1.55149 -0.00002 0.00000 -0.00075 -0.00075 1.55075 A24 1.77140 0.00002 0.00000 0.00088 0.00088 1.77228 A25 1.91834 0.00002 0.00000 0.00060 0.00060 1.91894 A26 1.58590 -0.00002 0.00000 -0.00124 -0.00124 1.58466 A27 1.57751 -0.00006 0.00000 -0.00139 -0.00139 1.57612 A28 1.91931 -0.00004 0.00000 -0.00072 -0.00072 1.91859 A29 1.57383 -0.00003 0.00000 -0.00059 -0.00059 1.57323 A30 1.58391 0.00003 0.00000 0.00240 0.00240 1.58631 D1 0.60312 -0.00002 0.00000 -0.00093 -0.00093 0.60219 D2 -2.71818 0.00000 0.00000 0.00015 0.00015 -2.71804 D3 -2.95170 0.00004 0.00000 -0.00088 -0.00088 -2.95259 D4 0.01018 0.00006 0.00000 0.00019 0.00019 0.01037 D5 -0.00230 0.00005 0.00000 0.00200 0.00200 -0.00031 D6 2.96325 0.00002 0.00000 0.00000 0.00000 2.96325 D7 -2.96635 0.00002 0.00000 0.00092 0.00092 -2.96543 D8 -0.00080 -0.00001 0.00000 -0.00108 -0.00108 -0.00188 D9 -0.60477 -0.00001 0.00000 -0.00148 -0.00148 -0.60625 D10 2.95050 -0.00001 0.00000 -0.00132 -0.00132 2.94918 D11 2.71499 0.00003 0.00000 0.00058 0.00058 2.71557 D12 -0.01292 0.00002 0.00000 0.00074 0.00074 -0.01218 D13 2.69128 0.00005 0.00000 -0.00089 -0.00089 2.69039 D14 -0.00713 0.00002 0.00000 0.00035 0.00035 -0.00678 D15 -0.00199 -0.00001 0.00000 -0.00302 -0.00302 -0.00501 D16 -2.70040 -0.00003 0.00000 -0.00178 -0.00178 -2.70218 D17 -1.04100 -0.00006 0.00000 -0.00288 -0.00288 -1.04387 D18 1.92088 -0.00004 0.00000 -0.00180 -0.00180 1.91908 D19 0.90861 -0.00001 0.00000 0.00322 0.00322 0.91182 D20 3.04143 0.00001 0.00000 0.00293 0.00293 3.04437 D21 -1.22940 0.00000 0.00000 0.00263 0.00263 -1.22678 D22 -1.21165 -0.00002 0.00000 0.00333 0.00333 -1.20832 D23 0.92118 0.00000 0.00000 0.00305 0.00305 0.92422 D24 2.93353 -0.00001 0.00000 0.00274 0.00274 2.93627 D25 3.06411 -0.00002 0.00000 0.00270 0.00270 3.06681 D26 -1.08625 -0.00001 0.00000 0.00241 0.00241 -1.08383 D27 0.92610 -0.00001 0.00000 0.00211 0.00211 0.92821 D28 1.04417 -0.00004 0.00000 -0.00237 -0.00237 1.04179 D29 -1.91925 0.00000 0.00000 -0.00031 -0.00031 -1.91957 D30 -0.89999 -0.00001 0.00000 0.00266 0.00266 -0.89733 D31 1.23832 0.00000 0.00000 0.00273 0.00273 1.24105 D32 -3.03301 -0.00002 0.00000 0.00277 0.00277 -3.03023 D33 1.22102 -0.00002 0.00000 0.00234 0.00234 1.22337 D34 -2.92385 -0.00001 0.00000 0.00241 0.00241 -2.92144 D35 -0.91199 -0.00003 0.00000 0.00245 0.00245 -0.90954 D36 -3.05442 -0.00001 0.00000 0.00250 0.00250 -3.05192 D37 -0.91610 0.00000 0.00000 0.00256 0.00256 -0.91354 D38 1.09575 -0.00002 0.00000 0.00261 0.00261 1.09836 D39 -0.00543 0.00000 0.00000 -0.00300 -0.00300 -0.00843 D40 -1.79129 0.00004 0.00000 -0.00183 -0.00183 -1.79312 D41 1.79349 0.00002 0.00000 -0.00059 -0.00059 1.79290 D42 -1.80605 0.00001 0.00000 -0.00205 -0.00205 -1.80811 D43 1.78387 -0.00005 0.00000 -0.00418 -0.00419 1.77968 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005266 0.001800 NO RMS Displacement 0.001526 0.001200 NO Predicted change in Energy=-7.501217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502932 1.990799 1.057606 2 6 0 -1.865593 1.928498 1.278237 3 6 0 -2.616739 0.827343 0.858364 4 6 0 -2.023431 -0.237456 0.207650 5 6 0 -0.642535 -0.832125 1.701217 6 6 0 0.095429 0.258860 2.122738 7 1 0 -3.659548 0.742267 1.203677 8 1 0 -2.345633 2.669963 1.936838 9 1 0 1.128179 0.394453 1.768381 10 1 0 -0.140097 0.745469 3.080236 11 1 0 -1.461067 -1.217631 2.326144 12 1 0 -0.197599 -1.561380 1.007801 13 1 0 -0.051537 1.561453 0.150078 14 1 0 0.097932 2.770836 1.545485 15 1 0 -1.178791 -0.086378 -0.481811 16 1 0 -2.587653 -1.166641 0.047322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381812 0.000000 3 C 2.421055 1.397518 0.000000 4 C 2.828332 2.421245 1.381752 0.000000 5 C 2.898728 3.048906 2.713249 2.119257 0.000000 6 C 2.119471 2.710439 3.045927 2.898872 1.382938 7 H 3.397705 2.151971 1.101785 2.151466 3.439277 8 H 2.151711 1.101800 2.152174 3.398086 3.901370 9 H 2.390407 3.399442 3.878136 3.573212 2.155095 10 H 2.402817 2.761176 3.328238 3.572791 2.154748 11 H 3.580675 3.340641 2.769815 2.401045 1.099610 12 H 3.565626 3.877447 3.403024 2.393049 1.100276 13 H 1.100774 2.167548 2.760589 2.669786 2.912822 14 H 1.098873 2.153227 3.408628 3.916606 3.681559 15 H 2.672312 2.762099 2.167637 1.100726 2.368401 16 H 3.916141 3.408285 2.152813 1.098834 2.575025 6 7 8 9 10 6 C 0.000000 7 H 3.895922 0.000000 8 H 3.436097 2.445385 0.000000 9 H 1.100240 4.833446 4.156164 0.000000 10 H 1.099573 3.988486 3.142519 1.858144 0.000000 11 H 2.155012 3.151897 4.005922 3.100663 2.483420 12 H 2.154582 4.162962 4.835435 2.482228 3.101587 13 H 2.368488 3.846932 3.111942 2.317871 3.042942 14 H 2.577451 4.283758 2.476761 2.599670 2.552299 15 H 2.920017 3.111540 3.848220 3.258324 3.802503 16 H 3.679447 2.475893 4.283499 4.382518 4.341112 11 12 13 14 15 11 H 0.000000 12 H 1.858102 0.000000 13 H 3.800704 3.241776 0.000000 14 H 4.352904 4.375447 1.852596 0.000000 15 H 3.040399 2.314587 2.094118 3.728756 0.000000 16 H 2.542602 2.605897 3.726250 4.996056 1.852523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.391234 -1.411590 0.513588 2 6 0 -1.259221 -0.692474 -0.285710 3 6 0 -1.251588 0.705022 -0.287195 4 6 0 -0.376257 1.416701 0.510645 5 6 0 1.461305 0.683466 -0.248950 6 6 0 1.451037 -0.699421 -0.255181 7 1 0 -1.836069 1.231186 -1.058857 8 1 0 -1.850787 -1.214152 -1.055038 9 1 0 1.994154 -1.257034 0.522393 10 1 0 1.288407 -1.244038 -1.196459 11 1 0 1.313246 1.239236 -1.186148 12 1 0 2.008968 1.225108 0.536732 13 1 0 -0.093162 -1.043818 1.507368 14 1 0 -0.286201 -2.496484 0.373961 15 1 0 -0.085177 1.050285 1.506943 16 1 0 -0.257635 2.499485 0.365926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771807 3.8573886 2.4537130 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0010558642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.791056 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428168 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071043 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025952 Diff=-0.451D-01 RMSDP= 0.249D-03. It= 5 PL= 0.551D-03 DiagD=F ESCF= 3.037753 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.239D-03 DiagD=F ESCF= 3.037645 Diff=-0.108D-03 RMSDP= 0.154D-03. It= 7 PL= 0.593D-04 DiagD=F ESCF= 3.037550 Diff=-0.949D-04 RMSDP= 0.427D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037576 Diff= 0.255D-04 RMSDP= 0.323D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037570 Diff=-0.515D-05 RMSDP= 0.616D-04. It= 10 PL= 0.641D-04 DiagD=F ESCF= 3.037565 Diff=-0.508D-05 RMSDP= 0.410D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037575 Diff= 0.923D-05 RMSDP= 0.309D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037570 Diff=-0.471D-05 RMSDP= 0.650D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037557 Diff=-0.133D-04 RMSDP= 0.752D-05. It= 14 PL= 0.200D-05 DiagD=F ESCF= 3.037565 Diff= 0.828D-05 RMSDP= 0.549D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037564 Diff=-0.112D-05 RMSDP= 0.117D-04. It= 16 PL= 0.672D-06 DiagD=F ESCF= 3.037563 Diff=-0.429D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.453D-06 DiagD=F ESCF= 3.037564 Diff= 0.240D-06 RMSDP= 0.997D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037564 Diff= 0.149D-07 RMSDP= 0.688D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.037564 Diff=-0.233D-07 RMSDP= 0.521D-06. It= 20 PL= 0.162D-06 DiagD=F ESCF= 3.037564 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037564 Diff=-0.769D-09 RMSDP= 0.115D-05. It= 22 PL= 0.516D-06 DiagD=F ESCF= 3.037564 Diff=-0.264D-09 RMSDP= 0.445D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037564 Diff= 0.531D-09 RMSDP= 0.336D-06. It= 24 PL= 0.969D-07 DiagD=F ESCF= 3.037564 Diff=-0.554D-09 RMSDP= 0.913D-06. It= 25 PL= 0.607D-07 DiagD=F ESCF= 3.037564 Diff=-0.242D-08 RMSDP= 0.345D-07. Energy= 0.111630592109 NIter= 26. Dipole moment= 0.214979 -0.002059 0.049467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000939 0.000002952 -0.000047669 2 6 -0.000006756 0.000027711 -0.000084771 3 6 0.000002839 0.000020888 0.000171139 4 6 0.000054215 -0.000109246 -0.000076903 5 6 0.000111238 0.000026684 0.000073721 6 6 0.000025205 -0.000058200 0.000011918 7 1 -0.000048508 0.000014803 -0.000002161 8 1 -0.000006838 -0.000001290 0.000013799 9 1 -0.000046222 0.000035270 -0.000041741 10 1 0.000025025 -0.000030629 0.000054634 11 1 -0.000040926 0.000067388 -0.000016404 12 1 -0.000061730 0.000014137 0.000002092 13 1 0.000026930 0.000045822 -0.000004954 14 1 -0.000016103 -0.000037303 0.000023396 15 1 0.000021968 -0.000002046 -0.000005459 16 1 -0.000039398 -0.000016943 -0.000070638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171139 RMS 0.000049764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121714 RMS 0.000021030 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.05884 0.00336 0.00882 0.01080 0.01381 Eigenvalues --- 0.01796 0.01982 0.02188 0.02518 0.03396 Eigenvalues --- 0.03744 0.04141 0.04236 0.04668 0.05126 Eigenvalues --- 0.06170 0.06430 0.07496 0.07705 0.08072 Eigenvalues --- 0.08190 0.08406 0.08470 0.09556 0.12083 Eigenvalues --- 0.15681 0.16035 0.18772 0.33327 0.33788 Eigenvalues --- 0.34410 0.34751 0.35136 0.35491 0.36001 Eigenvalues --- 0.37105 0.37172 0.37858 0.40774 0.46882 Eigenvalues --- 0.54119 0.631061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08850 0.37366 0.15711 0.06908 -0.02283 R6 R7 R8 R9 R10 1 -0.01884 0.06219 0.00255 -0.05393 -0.08009 R11 R12 R13 R14 R15 1 0.00183 -0.02256 0.41456 0.10910 0.23264 R16 R17 R18 R19 R20 1 -0.00979 -0.01718 -0.10250 -0.00429 -0.01706 R21 R22 R23 R24 R25 1 0.05987 0.12660 0.22265 -0.01383 -0.00143 R26 R27 A1 A2 A3 1 0.08969 0.04389 0.06685 0.01025 0.00156 A4 A5 A6 A7 A8 1 0.02177 0.01391 -0.03041 0.01382 -0.03166 A9 A10 A11 A12 A13 1 0.01900 0.05583 0.04712 -0.00722 0.04547 A14 A15 A16 A17 A18 1 0.04877 0.00452 0.04953 0.04910 -0.00060 A19 A20 A21 A22 A23 1 -0.02862 -0.12411 -0.04602 -0.03316 -0.12688 A24 A25 A26 A27 A28 1 -0.08587 -0.02637 -0.14036 -0.06929 -0.00338 A29 A30 D1 D2 D3 1 -0.09125 -0.14324 -0.17855 -0.14711 0.04386 D4 D5 D6 D7 D8 1 0.07531 -0.01348 -0.00428 -0.04888 -0.03968 D9 D10 D11 D12 D13 1 0.20034 -0.06791 0.19611 -0.07214 0.25923 D14 D15 D16 D17 D18 1 0.00880 0.00687 -0.24356 -0.02736 0.00408 D19 D20 D21 D22 D23 1 0.00776 0.02167 0.01796 -0.03573 -0.02183 D24 D25 D26 D27 D28 1 -0.02553 -0.00674 0.00717 0.00346 0.04080 D29 D30 D31 D32 D33 1 0.03658 -0.00181 -0.02033 -0.01880 0.02915 D34 D35 D36 D37 D38 1 0.01063 0.01217 -0.01194 -0.03046 -0.02893 D39 D40 D41 D42 D43 1 -0.00504 0.08732 -0.16311 0.16686 -0.08550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02308 -0.08850 0.00003 -0.05884 2 R2 -0.37303 0.37366 -0.00002 0.00336 3 R3 -0.23143 0.15711 0.00002 0.00882 4 R4 -0.23813 0.06908 0.00000 0.01080 5 R5 0.01153 -0.02283 0.00000 0.01381 6 R6 0.00972 -0.01884 -0.00005 0.01796 7 R7 -0.06845 0.06219 0.00002 0.01982 8 R8 0.01071 0.00255 0.00002 0.02188 9 R9 -0.12617 -0.05393 -0.00003 0.02518 10 R10 0.00853 -0.08009 0.00001 0.03396 11 R11 0.01070 0.00183 0.00004 0.03744 12 R12 -0.07221 -0.02256 -0.00001 0.04141 13 R13 -0.33769 0.41456 -0.00001 0.04236 14 R14 -0.23947 0.10910 0.00004 0.04668 15 R15 -0.24781 0.23264 0.00001 0.05126 16 R16 0.01027 -0.00979 -0.00001 0.06170 17 R17 0.01230 -0.01718 0.00000 0.06430 18 R18 0.00724 -0.10250 -0.00004 0.07496 19 R19 0.00928 -0.00429 -0.00003 0.07705 20 R20 0.01297 -0.01706 -0.00003 0.08072 21 R21 -0.11650 0.05987 -0.00005 0.08190 22 R22 -0.15075 0.12660 0.00000 0.08406 23 R23 -0.31112 0.22265 0.00001 0.08470 24 R24 0.00927 -0.01383 0.00005 0.09556 25 R25 0.01351 -0.00143 -0.00004 0.12083 26 R26 -0.15682 0.08969 -0.00001 0.15681 27 R27 0.02653 0.04389 0.00002 0.16035 28 A1 -0.01031 0.06685 0.00002 0.18772 29 A2 -0.00995 0.01025 0.00000 0.33327 30 A3 -0.01957 0.00156 0.00001 0.33788 31 A4 0.00910 0.02177 0.00002 0.34410 32 A5 -0.00466 0.01391 0.00002 0.34751 33 A6 -0.00880 -0.03041 0.00001 0.35136 34 A7 0.01341 0.01382 -0.00001 0.35491 35 A8 -0.00938 -0.03166 0.00000 0.36001 36 A9 -0.00768 0.01900 0.00003 0.37105 37 A10 -0.00622 0.05583 -0.00001 0.37172 38 A11 -0.01417 0.04712 -0.00002 0.37858 39 A12 -0.01923 -0.00722 0.00001 0.40774 40 A13 -0.01109 0.04547 -0.00010 0.46882 41 A14 -0.01813 0.04877 0.00011 0.54119 42 A15 -0.01774 0.00452 0.00003 0.63106 43 A16 -0.01465 0.04953 0.000001000.00000 44 A17 -0.00704 0.04910 0.000001000.00000 45 A18 -0.02630 -0.00060 0.000001000.00000 46 A19 0.03218 -0.02862 0.000001000.00000 47 A20 0.09046 -0.12411 0.000001000.00000 48 A21 -0.02146 -0.04602 0.000001000.00000 49 A22 0.03059 -0.03316 0.000001000.00000 50 A23 0.07721 -0.12688 0.000001000.00000 51 A24 -0.00695 -0.08587 0.000001000.00000 52 A25 0.05069 -0.02637 0.000001000.00000 53 A26 0.03074 -0.14036 0.000001000.00000 54 A27 0.02501 -0.06929 0.000001000.00000 55 A28 0.01106 -0.00338 0.000001000.00000 56 A29 0.05178 -0.09125 0.000001000.00000 57 A30 0.04758 -0.14324 0.000001000.00000 58 D1 0.17312 -0.17855 0.000001000.00000 59 D2 0.14360 -0.14711 0.000001000.00000 60 D3 0.05610 0.04386 0.000001000.00000 61 D4 0.02658 0.07531 0.000001000.00000 62 D5 0.00819 -0.01348 0.000001000.00000 63 D6 -0.01606 -0.00428 0.000001000.00000 64 D7 0.03696 -0.04888 0.000001000.00000 65 D8 0.01271 -0.03968 0.000001000.00000 66 D9 -0.20395 0.20034 0.000001000.00000 67 D10 -0.08778 -0.06791 0.000001000.00000 68 D11 -0.17927 0.19611 0.000001000.00000 69 D12 -0.06310 -0.07214 0.000001000.00000 70 D13 -0.17134 0.25923 0.000001000.00000 71 D14 -0.04217 0.00880 0.000001000.00000 72 D15 -0.04744 0.00687 0.000001000.00000 73 D16 0.08173 -0.24356 0.000001000.00000 74 D17 0.04785 -0.02736 0.000001000.00000 75 D18 0.01833 0.00408 0.000001000.00000 76 D19 -0.01278 0.00776 0.000001000.00000 77 D20 -0.00391 0.02167 0.000001000.00000 78 D21 -0.02879 0.01796 0.000001000.00000 79 D22 -0.02098 -0.03573 0.000001000.00000 80 D23 -0.01211 -0.02183 0.000001000.00000 81 D24 -0.03699 -0.02553 0.000001000.00000 82 D25 -0.01915 -0.00674 0.000001000.00000 83 D26 -0.01028 0.00717 0.000001000.00000 84 D27 -0.03515 0.00346 0.000001000.00000 85 D28 -0.09446 0.04080 0.000001000.00000 86 D29 -0.06978 0.03658 0.000001000.00000 87 D30 0.08164 -0.00181 0.000001000.00000 88 D31 0.09559 -0.02033 0.000001000.00000 89 D32 0.07867 -0.01880 0.000001000.00000 90 D33 0.09183 0.02915 0.000001000.00000 91 D34 0.10578 0.01063 0.000001000.00000 92 D35 0.08887 0.01217 0.000001000.00000 93 D36 0.08833 -0.01194 0.000001000.00000 94 D37 0.10228 -0.03046 0.000001000.00000 95 D38 0.08536 -0.02893 0.000001000.00000 96 D39 -0.03859 -0.00504 0.000001000.00000 97 D40 -0.10381 0.08732 0.000001000.00000 98 D41 0.02536 -0.16311 0.000001000.00000 99 D42 -0.10613 0.16686 0.000001000.00000 100 D43 0.01777 -0.08550 0.000001000.00000 RFO step: Lambda0=1.164367794D-08 Lambda=-5.84384180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049677 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00000 0.00000 0.00004 0.00004 2.61128 R2 4.00522 0.00001 0.00000 0.00017 0.00017 4.00539 R3 4.51721 -0.00002 0.00000 -0.00001 -0.00001 4.51720 R4 4.54067 0.00002 0.00000 0.00026 0.00026 4.54092 R5 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08014 R6 2.07657 -0.00002 0.00000 -0.00005 -0.00005 2.07652 R7 2.64093 -0.00001 0.00000 -0.00005 -0.00005 2.64088 R8 2.08210 0.00001 0.00000 0.00005 0.00005 2.08215 R9 5.21787 0.00001 0.00000 0.00211 0.00211 5.21998 R10 2.61113 0.00012 0.00000 0.00022 0.00023 2.61136 R11 2.08207 0.00004 0.00000 0.00009 0.00009 2.08216 R12 5.23419 -0.00002 0.00000 -0.00053 -0.00053 5.23367 R13 4.00482 0.00001 0.00000 -0.00026 -0.00026 4.00456 R14 4.53732 0.00000 0.00000 0.00048 0.00048 4.53780 R15 4.52221 -0.00005 0.00000 -0.00072 -0.00072 4.52149 R16 2.08007 0.00002 0.00000 0.00004 0.00004 2.08011 R17 2.07649 0.00001 0.00000 0.00002 0.00002 2.07652 R18 2.61338 -0.00004 0.00000 -0.00004 -0.00004 2.61334 R19 2.07796 0.00001 0.00000 0.00002 0.00002 2.07798 R20 2.07922 -0.00001 0.00000 -0.00001 -0.00001 2.07921 R21 5.50444 0.00001 0.00000 0.00139 0.00139 5.50582 R22 4.47563 0.00000 0.00000 -0.00032 -0.00032 4.47531 R23 4.86609 0.00006 0.00000 0.00033 0.00033 4.86642 R24 2.07915 -0.00001 0.00000 -0.00002 -0.00002 2.07913 R25 2.07789 0.00001 0.00000 0.00003 0.00003 2.07793 R26 4.47579 0.00001 0.00000 0.00002 0.00002 4.47581 R27 5.51803 0.00002 0.00000 -0.00112 -0.00112 5.51691 A1 2.11582 0.00002 0.00000 0.00016 0.00016 2.11599 A2 2.09478 -0.00001 0.00000 -0.00018 -0.00018 2.09461 A3 2.00279 -0.00001 0.00000 -0.00011 -0.00011 2.00268 A4 2.11483 0.00002 0.00000 0.00012 0.00012 2.11495 A5 2.08834 0.00000 0.00000 -0.00012 -0.00012 2.08822 A6 2.06651 -0.00002 0.00000 -0.00013 -0.00013 2.06638 A7 2.11518 -0.00001 0.00000 -0.00002 -0.00002 2.11516 A8 2.06621 0.00000 0.00000 0.00013 0.00013 2.06634 A9 2.08805 0.00002 0.00000 0.00009 0.00009 2.08814 A10 2.11613 0.00001 0.00000 0.00008 0.00008 2.11620 A11 2.09425 0.00000 0.00000 -0.00003 -0.00003 2.09422 A12 2.00279 -0.00001 0.00000 -0.00006 -0.00006 2.00273 A13 2.09505 -0.00001 0.00000 -0.00003 -0.00003 2.09502 A14 2.09344 0.00001 0.00000 0.00002 0.00002 2.09346 A15 2.01177 0.00000 0.00000 -0.00002 -0.00002 2.01175 A16 2.09433 0.00001 0.00000 -0.00012 -0.00012 2.09421 A17 2.09467 -0.00001 0.00000 0.00009 0.00009 2.09475 A18 2.01194 0.00000 0.00000 -0.00003 -0.00003 2.01191 A19 1.73282 0.00000 0.00000 0.00034 0.00034 1.73316 A20 1.55062 0.00001 0.00000 -0.00006 -0.00006 1.55056 A21 1.77478 -0.00002 0.00000 0.00005 0.00005 1.77482 A22 1.73567 -0.00003 0.00000 -0.00021 -0.00021 1.73546 A23 1.55075 -0.00001 0.00000 -0.00006 -0.00006 1.55069 A24 1.77228 0.00003 0.00000 0.00033 0.00033 1.77261 A25 1.91894 0.00002 0.00000 -0.00006 -0.00006 1.91887 A26 1.58466 -0.00001 0.00000 0.00038 0.00038 1.58505 A27 1.57612 -0.00003 0.00000 -0.00026 -0.00026 1.57586 A28 1.91859 0.00000 0.00000 0.00017 0.00017 1.91875 A29 1.57323 -0.00001 0.00000 -0.00008 -0.00008 1.57315 A30 1.58631 0.00001 0.00000 0.00005 0.00005 1.58636 D1 0.60219 0.00002 0.00000 0.00120 0.00120 0.60340 D2 -2.71804 0.00000 0.00000 0.00031 0.00031 -2.71773 D3 -2.95259 0.00003 0.00000 0.00082 0.00082 -2.95176 D4 0.01037 0.00002 0.00000 -0.00007 -0.00007 0.01030 D5 -0.00031 -0.00001 0.00000 -0.00104 -0.00104 -0.00135 D6 2.96325 0.00001 0.00000 0.00021 0.00021 2.96346 D7 -2.96543 0.00000 0.00000 -0.00016 -0.00016 -2.96559 D8 -0.00188 0.00002 0.00000 0.00109 0.00109 -0.00079 D9 -0.60625 0.00003 0.00000 0.00094 0.00094 -0.60531 D10 2.94918 0.00001 0.00000 0.00101 0.00101 2.95019 D11 2.71557 0.00001 0.00000 -0.00032 -0.00033 2.71525 D12 -0.01218 -0.00001 0.00000 -0.00026 -0.00026 -0.01244 D13 2.69039 0.00003 0.00000 0.00055 0.00055 2.69094 D14 -0.00678 0.00002 0.00000 0.00072 0.00072 -0.00606 D15 -0.00501 0.00001 0.00000 0.00062 0.00062 -0.00439 D16 -2.70218 0.00001 0.00000 0.00079 0.00079 -2.70139 D17 -1.04387 0.00001 0.00000 0.00104 0.00104 -1.04284 D18 1.91908 -0.00001 0.00000 0.00014 0.00014 1.91922 D19 0.91182 0.00000 0.00000 -0.00105 -0.00105 0.91078 D20 3.04437 0.00000 0.00000 -0.00118 -0.00118 3.04319 D21 -1.22678 0.00001 0.00000 -0.00121 -0.00121 -1.22798 D22 -1.20832 -0.00002 0.00000 -0.00123 -0.00123 -1.20955 D23 0.92422 -0.00002 0.00000 -0.00136 -0.00136 0.92287 D24 2.93627 -0.00001 0.00000 -0.00139 -0.00139 2.93488 D25 3.06681 -0.00001 0.00000 -0.00110 -0.00110 3.06571 D26 -1.08383 -0.00001 0.00000 -0.00123 -0.00123 -1.08507 D27 0.92821 -0.00001 0.00000 -0.00126 -0.00126 0.92695 D28 1.04179 0.00000 0.00000 0.00076 0.00076 1.04255 D29 -1.91957 -0.00002 0.00000 -0.00051 -0.00051 -1.92008 D30 -0.89733 0.00000 0.00000 -0.00081 -0.00081 -0.89814 D31 1.24105 -0.00002 0.00000 -0.00069 -0.00069 1.24036 D32 -3.03023 -0.00001 0.00000 -0.00071 -0.00071 -3.03094 D33 1.22337 0.00000 0.00000 -0.00076 -0.00076 1.22261 D34 -2.92144 -0.00001 0.00000 -0.00064 -0.00064 -2.92208 D35 -0.90954 -0.00001 0.00000 -0.00066 -0.00066 -0.91019 D36 -3.05192 -0.00001 0.00000 -0.00081 -0.00081 -3.05273 D37 -0.91354 -0.00002 0.00000 -0.00069 -0.00069 -0.91423 D38 1.09836 -0.00002 0.00000 -0.00071 -0.00071 1.09765 D39 -0.00843 0.00001 0.00000 0.00093 0.00093 -0.00750 D40 -1.79312 0.00002 0.00000 0.00098 0.00098 -1.79214 D41 1.79290 0.00002 0.00000 0.00115 0.00115 1.79404 D42 -1.80811 0.00002 0.00000 0.00050 0.00050 -1.80761 D43 1.77968 0.00000 0.00000 0.00057 0.00057 1.78025 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-2.863688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503027 1.990980 1.057834 2 6 0 -1.865789 1.928612 1.277942 3 6 0 -2.616715 0.827152 0.858562 4 6 0 -2.023240 -0.237593 0.207658 5 6 0 -0.642774 -0.832164 1.701467 6 6 0 0.095627 0.258711 2.122444 7 1 0 -3.659767 0.742241 1.203336 8 1 0 -2.345980 2.670006 1.936556 9 1 0 1.128110 0.394067 1.767252 10 1 0 -0.138957 0.745313 3.080196 11 1 0 -1.461229 -1.217235 2.326782 12 1 0 -0.198265 -1.561792 1.008175 13 1 0 -0.051160 1.562147 0.150314 14 1 0 0.097456 2.771013 1.546128 15 1 0 -1.178377 -0.086455 -0.481553 16 1 0 -2.587528 -1.166673 0.046873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381832 0.000000 3 C 2.421132 1.397492 0.000000 4 C 2.828495 2.421310 1.381872 0.000000 5 C 2.898954 3.049103 2.712981 2.119120 0.000000 6 C 2.119560 2.710886 3.045869 2.898676 1.382920 7 H 3.397871 2.152068 1.101833 2.151667 3.439351 8 H 2.151674 1.101825 2.152087 3.398143 3.901458 9 H 2.390401 3.399660 3.877757 3.572442 2.154994 10 H 2.402953 2.762294 3.328910 3.573248 2.154799 11 H 3.580646 3.340672 2.769537 2.401301 1.099622 12 H 3.566165 3.877671 3.402695 2.392669 1.100272 13 H 1.100761 2.167654 2.761142 2.670478 2.913556 14 H 1.098847 2.153113 3.408529 3.916704 3.681706 15 H 2.672367 2.762039 2.167811 1.100749 2.368233 16 H 3.916370 3.408405 2.152911 1.098846 2.575198 6 7 8 9 10 6 C 0.000000 7 H 3.896350 0.000000 8 H 3.436617 2.445388 0.000000 9 H 1.100229 4.833528 4.156665 0.000000 10 H 1.099591 3.989827 3.143773 1.858132 0.000000 11 H 2.154988 3.152023 4.005708 3.100653 2.483471 12 H 2.154577 4.162770 4.835564 2.482106 3.101535 13 H 2.368499 3.847486 3.111946 2.317235 3.042883 14 H 2.577557 4.283707 2.476493 2.600196 2.552003 15 H 2.919422 3.111734 3.848198 3.256978 3.802406 16 H 3.679543 2.476097 4.283614 4.381961 4.341916 11 12 13 14 15 11 H 0.000000 12 H 1.858097 0.000000 13 H 3.801351 3.242924 0.000000 14 H 4.352590 4.376076 1.852496 0.000000 15 H 3.040628 2.314417 2.094699 3.728856 0.000000 16 H 2.543441 2.605532 3.726972 4.996226 1.852514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.392781 -1.411412 0.513264 2 6 0 -1.260247 -0.691083 -0.285541 3 6 0 -1.250684 0.706375 -0.287277 4 6 0 -0.374586 1.417024 0.510847 5 6 0 1.461921 0.682055 -0.249239 6 6 0 1.450449 -0.700805 -0.254901 7 1 0 -1.835091 1.233359 -1.058504 8 1 0 -1.852418 -1.211965 -1.054979 9 1 0 1.992699 -1.258447 0.523241 10 1 0 1.288007 -1.245766 -1.196033 11 1 0 1.314321 1.237548 -1.186688 12 1 0 2.010115 1.223564 0.536159 13 1 0 -0.094292 -1.044681 1.507289 14 1 0 -0.288994 -2.496318 0.373012 15 1 0 -0.083659 1.049991 1.506988 16 1 0 -0.255122 2.499789 0.366596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770308 3.8572384 2.4535396 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9983469415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788251 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427542 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070895 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025970 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037742 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037634 Diff=-0.107D-03 RMSDP= 0.155D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037539 Diff=-0.951D-04 RMSDP= 0.433D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037565 Diff= 0.252D-04 RMSDP= 0.327D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037559 Diff=-0.528D-05 RMSDP= 0.627D-04. It= 10 PL= 0.642D-04 DiagD=F ESCF= 3.037554 Diff=-0.516D-05 RMSDP= 0.415D-04. It= 11 PL= 0.242D-04 DiagD=F ESCF= 3.037563 Diff= 0.939D-05 RMSDP= 0.312D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037559 Diff=-0.482D-05 RMSDP= 0.661D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037545 Diff=-0.137D-04 RMSDP= 0.754D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037554 Diff= 0.856D-05 RMSDP= 0.551D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037552 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.681D-06 DiagD=F ESCF= 3.037552 Diff=-0.435D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.456D-06 DiagD=F ESCF= 3.037552 Diff= 0.245D-06 RMSDP= 0.995D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037552 Diff= 0.151D-07 RMSDP= 0.687D-06. It= 19 PL= 0.218D-06 DiagD=F ESCF= 3.037552 Diff=-0.234D-07 RMSDP= 0.520D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037552 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.037552 Diff=-0.778D-09 RMSDP= 0.114D-05. It= 22 PL= 0.552D-06 DiagD=F ESCF= 3.037552 Diff=-0.266D-09 RMSDP= 0.445D-06. It= 23 PL= 0.144D-06 DiagD=F ESCF= 3.037552 Diff= 0.557D-09 RMSDP= 0.336D-06. It= 24 PL= 0.994D-07 DiagD=F ESCF= 3.037552 Diff=-0.562D-09 RMSDP= 0.874D-06. It= 25 PL= 0.260D-07 DiagD=F ESCF= 3.037552 Diff=-0.225D-08 RMSDP= 0.432D-07. Energy= 0.111630173581 NIter= 26. Dipole moment= 0.214898 -0.001971 0.049517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008724 -0.000013550 -0.000061521 2 6 -0.000005449 -0.000041082 0.000021401 3 6 0.000011610 -0.000005450 -0.000002883 4 6 0.000021504 -0.000037579 0.000014356 5 6 0.000057795 -0.000000317 0.000051115 6 6 0.000044862 0.000002113 0.000021923 7 1 0.000003847 0.000000892 0.000006866 8 1 -0.000004775 0.000004298 -0.000003479 9 1 -0.000029801 0.000035326 -0.000034285 10 1 0.000014019 -0.000029553 0.000033452 11 1 -0.000036272 0.000067117 -0.000020910 12 1 -0.000053669 0.000007326 0.000002572 13 1 0.000012120 0.000026797 -0.000010366 14 1 0.000001864 -0.000019382 0.000031620 15 1 -0.000000412 0.000014341 0.000001144 16 1 -0.000028520 -0.000011296 -0.000051006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067117 RMS 0.000028077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041366 RMS 0.000012551 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.05830 0.00152 0.00856 0.01102 0.01401 Eigenvalues --- 0.01787 0.01931 0.02063 0.02461 0.03389 Eigenvalues --- 0.03495 0.04074 0.04197 0.04564 0.05111 Eigenvalues --- 0.06152 0.06424 0.07419 0.07639 0.08011 Eigenvalues --- 0.08067 0.08402 0.08460 0.09395 0.11768 Eigenvalues --- 0.15682 0.16017 0.18762 0.33319 0.33784 Eigenvalues --- 0.34409 0.34744 0.35141 0.35492 0.35999 Eigenvalues --- 0.37106 0.37172 0.37869 0.40784 0.46894 Eigenvalues --- 0.54443 0.631401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08814 0.38259 0.15689 0.08300 -0.02251 R6 R7 R8 R9 R10 1 -0.01811 0.06394 0.00244 -0.03426 -0.08200 R11 R12 R13 R14 R15 1 0.00117 -0.01512 0.41149 0.11276 0.22415 R16 R17 R18 R19 R20 1 -0.00969 -0.01762 -0.10306 -0.00455 -0.01626 R21 R22 R23 R24 R25 1 0.06514 0.12213 0.21779 -0.01387 -0.00216 R26 R27 A1 A2 A3 1 0.09519 0.03214 0.06625 0.00968 0.00355 A4 A5 A6 A7 A8 1 0.02064 0.01402 -0.02977 0.01303 -0.03040 A9 A10 A11 A12 A13 1 0.01965 0.05397 0.04747 -0.00553 0.04867 A14 A15 A16 A17 A18 1 0.04641 0.00427 0.04689 0.05333 -0.00201 A19 A20 A21 A22 A23 1 -0.02890 -0.12548 -0.04623 -0.03167 -0.12784 A24 A25 A26 A27 A28 1 -0.08697 -0.02792 -0.13684 -0.07261 -0.00310 A29 A30 D1 D2 D3 1 -0.09566 -0.13978 -0.17675 -0.14786 0.04823 D4 D5 D6 D7 D8 1 0.07712 -0.01732 -0.00074 -0.05016 -0.03359 D9 D10 D11 D12 D13 1 0.20643 -0.06266 0.19464 -0.07445 0.26164 D14 D15 D16 D17 D18 1 0.01124 0.00790 -0.24250 -0.02363 0.00526 D19 D20 D21 D22 D23 1 0.00715 0.01634 0.01119 -0.03541 -0.02623 D24 D25 D26 D27 D28 1 -0.03138 -0.00814 0.00104 -0.00411 0.04626 D29 D30 D31 D32 D33 1 0.03447 -0.00458 -0.01848 -0.01721 0.02447 D34 D35 D36 D37 D38 1 0.01057 0.01184 -0.01524 -0.02914 -0.02788 D39 D40 D41 D42 D43 1 -0.00427 0.09475 -0.15565 0.16262 -0.09112 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02310 -0.08814 0.00001 -0.05830 2 R2 -0.37309 0.38259 0.00004 0.00152 3 R3 -0.23147 0.15689 0.00002 0.00856 4 R4 -0.23816 0.08300 0.00000 0.01102 5 R5 0.01153 -0.02251 0.00000 0.01401 6 R6 0.00972 -0.01811 0.00004 0.01787 7 R7 -0.06848 0.06394 0.00002 0.01931 8 R8 0.01072 0.00244 0.00001 0.02063 9 R9 -0.12586 -0.03426 -0.00001 0.02461 10 R10 0.00855 -0.08200 0.00001 0.03389 11 R11 0.01072 0.00117 -0.00005 0.03495 12 R12 -0.07234 -0.01512 -0.00001 0.04074 13 R13 -0.33781 0.41149 -0.00001 0.04197 14 R14 -0.23945 0.11276 0.00002 0.04564 15 R15 -0.24801 0.22415 0.00000 0.05111 16 R16 0.01029 -0.00969 -0.00001 0.06152 17 R17 0.01232 -0.01762 0.00000 0.06424 18 R18 0.00723 -0.10306 -0.00004 0.07419 19 R19 0.00929 -0.00455 0.00004 0.07639 20 R20 0.01297 -0.01626 0.00004 0.08011 21 R21 -0.11628 0.06514 -0.00001 0.08067 22 R22 -0.15084 0.12213 0.00000 0.08402 23 R23 -0.31114 0.21779 0.00001 0.08460 24 R24 0.00927 -0.01387 0.00004 0.09395 25 R25 0.01354 -0.00216 -0.00004 0.11768 26 R26 -0.15687 0.09519 0.00000 0.15682 27 R27 0.02632 0.03214 0.00001 0.16017 28 A1 -0.01030 0.06625 0.00000 0.18762 29 A2 -0.00999 0.00968 0.00000 0.33319 30 A3 -0.01960 0.00355 0.00001 0.33784 31 A4 0.00911 0.02064 0.00000 0.34409 32 A5 -0.00469 0.01402 0.00001 0.34744 33 A6 -0.00884 -0.02977 0.00000 0.35141 34 A7 0.01339 0.01303 0.00000 0.35492 35 A8 -0.00934 -0.03040 0.00000 0.35999 36 A9 -0.00764 0.01965 0.00000 0.37106 37 A10 -0.00620 0.05397 0.00000 0.37172 38 A11 -0.01418 0.04747 0.00001 0.37869 39 A12 -0.01926 -0.00553 0.00001 0.40784 40 A13 -0.01111 0.04867 -0.00002 0.46894 41 A14 -0.01812 0.04641 -0.00001 0.54443 42 A15 -0.01775 0.00427 -0.00001 0.63140 43 A16 -0.01468 0.04689 0.000001000.00000 44 A17 -0.00703 0.05333 0.000001000.00000 45 A18 -0.02631 -0.00201 0.000001000.00000 46 A19 0.03223 -0.02890 0.000001000.00000 47 A20 0.09046 -0.12548 0.000001000.00000 48 A21 -0.02144 -0.04623 0.000001000.00000 49 A22 0.03057 -0.03167 0.000001000.00000 50 A23 0.07721 -0.12784 0.000001000.00000 51 A24 -0.00690 -0.08697 0.000001000.00000 52 A25 0.05071 -0.02792 0.000001000.00000 53 A26 0.03081 -0.13684 0.000001000.00000 54 A27 0.02495 -0.07261 0.000001000.00000 55 A28 0.01109 -0.00310 0.000001000.00000 56 A29 0.05179 -0.09566 0.000001000.00000 57 A30 0.04759 -0.13978 0.000001000.00000 58 D1 0.17337 -0.17675 0.000001000.00000 59 D2 0.14367 -0.14786 0.000001000.00000 60 D3 0.05627 0.04823 0.000001000.00000 61 D4 0.02657 0.07712 0.000001000.00000 62 D5 0.00800 -0.01732 0.000001000.00000 63 D6 -0.01604 -0.00074 0.000001000.00000 64 D7 0.03695 -0.05016 0.000001000.00000 65 D8 0.01291 -0.03359 0.000001000.00000 66 D9 -0.20379 0.20643 0.000001000.00000 67 D10 -0.08759 -0.06266 0.000001000.00000 68 D11 -0.17933 0.19464 0.000001000.00000 69 D12 -0.06313 -0.07445 0.000001000.00000 70 D13 -0.17124 0.26164 0.000001000.00000 71 D14 -0.04202 0.01124 0.000001000.00000 72 D15 -0.04731 0.00790 0.000001000.00000 73 D16 0.08192 -0.24250 0.000001000.00000 74 D17 0.04805 -0.02363 0.000001000.00000 75 D18 0.01835 0.00526 0.000001000.00000 76 D19 -0.01296 0.00715 0.000001000.00000 77 D20 -0.00411 0.01634 0.000001000.00000 78 D21 -0.02900 0.01119 0.000001000.00000 79 D22 -0.02121 -0.03541 0.000001000.00000 80 D23 -0.01236 -0.02623 0.000001000.00000 81 D24 -0.03725 -0.03138 0.000001000.00000 82 D25 -0.01935 -0.00814 0.000001000.00000 83 D26 -0.01050 0.00104 0.000001000.00000 84 D27 -0.03539 -0.00411 0.000001000.00000 85 D28 -0.09431 0.04626 0.000001000.00000 86 D29 -0.06985 0.03447 0.000001000.00000 87 D30 0.08147 -0.00458 0.000001000.00000 88 D31 0.09547 -0.01848 0.000001000.00000 89 D32 0.07854 -0.01721 0.000001000.00000 90 D33 0.09166 0.02447 0.000001000.00000 91 D34 0.10565 0.01057 0.000001000.00000 92 D35 0.08873 0.01184 0.000001000.00000 93 D36 0.08816 -0.01524 0.000001000.00000 94 D37 0.10215 -0.02914 0.000001000.00000 95 D38 0.08523 -0.02788 0.000001000.00000 96 D39 -0.03839 -0.00427 0.000001000.00000 97 D40 -0.10361 0.09475 0.000001000.00000 98 D41 0.02562 -0.15565 0.000001000.00000 99 D42 -0.10602 0.16262 0.000001000.00000 100 D43 0.01791 -0.09112 0.000001000.00000 RFO step: Lambda0=2.432341797D-09 Lambda=-1.23147335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224937 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 0.00000 0.00000 -0.00004 -0.00003 2.61125 R2 4.00539 -0.00001 0.00000 0.00168 0.00168 4.00707 R3 4.51720 -0.00002 0.00000 0.00118 0.00118 4.51838 R4 4.54092 0.00002 0.00000 0.00101 0.00101 4.54193 R5 2.08014 0.00000 0.00000 -0.00014 -0.00014 2.07999 R6 2.07652 0.00000 0.00000 -0.00009 -0.00009 2.07643 R7 2.64088 -0.00002 0.00000 -0.00017 -0.00017 2.64071 R8 2.08215 0.00000 0.00000 0.00008 0.00008 2.08223 R9 5.21998 0.00001 0.00000 0.00664 0.00664 5.22661 R10 2.61136 0.00000 0.00000 -0.00007 -0.00007 2.61129 R11 2.08216 0.00000 0.00000 -0.00009 -0.00009 2.08207 R12 5.23367 -0.00004 0.00000 -0.00188 -0.00188 5.23178 R13 4.00456 0.00001 0.00000 -0.00139 -0.00139 4.00317 R14 4.53780 0.00000 0.00000 0.00186 0.00186 4.53966 R15 4.52149 -0.00003 0.00000 -0.00304 -0.00304 4.51845 R16 2.08011 0.00000 0.00000 -0.00002 -0.00002 2.08009 R17 2.07652 0.00001 0.00000 0.00000 0.00000 2.07652 R18 2.61334 0.00000 0.00000 0.00012 0.00012 2.61346 R19 2.07798 0.00000 0.00000 0.00010 0.00009 2.07808 R20 2.07921 -0.00001 0.00000 0.00005 0.00005 2.07926 R21 5.50582 0.00000 0.00000 0.00518 0.00517 5.51100 R22 4.47531 0.00000 0.00000 -0.00062 -0.00062 4.47469 R23 4.86642 0.00004 0.00000 -0.00087 -0.00087 4.86555 R24 2.07913 0.00000 0.00000 0.00001 0.00001 2.07914 R25 2.07793 0.00000 0.00000 0.00005 0.00005 2.07797 R26 4.47581 0.00001 0.00000 0.00041 0.00041 4.47623 R27 5.51691 0.00001 0.00000 -0.00447 -0.00447 5.51244 A1 2.11599 0.00001 0.00000 0.00036 0.00036 2.11634 A2 2.09461 0.00000 0.00000 -0.00030 -0.00030 2.09430 A3 2.00268 0.00000 0.00000 -0.00020 -0.00020 2.00248 A4 2.11495 0.00001 0.00000 0.00032 0.00032 2.11527 A5 2.08822 0.00000 0.00000 -0.00020 -0.00020 2.08802 A6 2.06638 -0.00001 0.00000 -0.00006 -0.00006 2.06632 A7 2.11516 0.00000 0.00000 -0.00007 -0.00007 2.11509 A8 2.06634 0.00000 0.00000 0.00009 0.00009 2.06642 A9 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08809 A10 2.11620 0.00000 0.00000 -0.00010 -0.00010 2.11611 A11 2.09422 0.00000 0.00000 -0.00003 -0.00003 2.09419 A12 2.00273 0.00000 0.00000 -0.00003 -0.00004 2.00269 A13 2.09502 -0.00001 0.00000 -0.00003 -0.00003 2.09499 A14 2.09346 0.00001 0.00000 -0.00009 -0.00009 2.09337 A15 2.01175 0.00000 0.00000 -0.00009 -0.00009 2.01166 A16 2.09421 0.00001 0.00000 -0.00018 -0.00018 2.09403 A17 2.09475 -0.00001 0.00000 0.00033 0.00034 2.09509 A18 2.01191 0.00000 0.00000 -0.00008 -0.00008 2.01184 A19 1.73316 0.00000 0.00000 0.00048 0.00047 1.73363 A20 1.55056 0.00001 0.00000 -0.00054 -0.00054 1.55002 A21 1.77482 -0.00003 0.00000 0.00043 0.00043 1.77525 A22 1.73546 -0.00001 0.00000 -0.00015 -0.00015 1.73531 A23 1.55069 -0.00001 0.00000 0.00033 0.00033 1.55102 A24 1.77261 0.00002 0.00000 0.00023 0.00023 1.77284 A25 1.91887 0.00001 0.00000 -0.00017 -0.00017 1.91870 A26 1.58505 -0.00001 0.00000 0.00166 0.00166 1.58671 A27 1.57586 -0.00002 0.00000 -0.00099 -0.00099 1.57486 A28 1.91875 -0.00001 0.00000 0.00022 0.00022 1.91897 A29 1.57315 -0.00001 0.00000 -0.00017 -0.00017 1.57298 A30 1.58636 0.00001 0.00000 -0.00028 -0.00027 1.58609 D1 0.60340 0.00000 0.00000 0.00067 0.00068 0.60407 D2 -2.71773 0.00001 0.00000 0.00107 0.00107 -2.71665 D3 -2.95176 0.00001 0.00000 0.00022 0.00022 -2.95154 D4 0.01030 0.00002 0.00000 0.00062 0.00062 0.01092 D5 -0.00135 0.00001 0.00000 0.00078 0.00078 -0.00057 D6 2.96346 0.00001 0.00000 0.00055 0.00055 2.96400 D7 -2.96559 0.00001 0.00000 0.00040 0.00040 -2.96519 D8 -0.00079 0.00000 0.00000 0.00017 0.00017 -0.00062 D9 -0.60531 0.00000 0.00000 0.00025 0.00025 -0.60507 D10 2.95019 0.00000 0.00000 0.00070 0.00070 2.95089 D11 2.71525 0.00001 0.00000 0.00047 0.00047 2.71571 D12 -0.01244 0.00001 0.00000 0.00093 0.00092 -0.01152 D13 2.69094 0.00002 0.00000 0.00315 0.00315 2.69410 D14 -0.00606 0.00001 0.00000 0.00297 0.00297 -0.00309 D15 -0.00439 0.00001 0.00000 0.00371 0.00371 -0.00067 D16 -2.70139 0.00000 0.00000 0.00353 0.00353 -2.69786 D17 -1.04284 -0.00002 0.00000 0.00095 0.00095 -1.04189 D18 1.91922 -0.00001 0.00000 0.00135 0.00135 1.92057 D19 0.91078 -0.00001 0.00000 -0.00458 -0.00459 0.90619 D20 3.04319 0.00000 0.00000 -0.00480 -0.00480 3.03839 D21 -1.22798 0.00000 0.00000 -0.00488 -0.00489 -1.23287 D22 -1.20955 -0.00002 0.00000 -0.00489 -0.00489 -1.21443 D23 0.92287 -0.00001 0.00000 -0.00510 -0.00510 0.91776 D24 2.93488 0.00000 0.00000 -0.00519 -0.00519 2.92969 D25 3.06571 -0.00002 0.00000 -0.00460 -0.00460 3.06111 D26 -1.08507 -0.00001 0.00000 -0.00481 -0.00481 -1.08988 D27 0.92695 0.00000 0.00000 -0.00490 -0.00490 0.92205 D28 1.04255 -0.00001 0.00000 0.00053 0.00053 1.04308 D29 -1.92008 0.00000 0.00000 0.00075 0.00075 -1.91932 D30 -0.89814 -0.00001 0.00000 -0.00409 -0.00409 -0.90223 D31 1.24036 -0.00001 0.00000 -0.00344 -0.00344 1.23693 D32 -3.03094 -0.00001 0.00000 -0.00352 -0.00352 -3.03446 D33 1.22261 -0.00001 0.00000 -0.00414 -0.00414 1.21846 D34 -2.92208 -0.00002 0.00000 -0.00349 -0.00349 -2.92556 D35 -0.91019 -0.00002 0.00000 -0.00357 -0.00357 -0.91377 D36 -3.05273 -0.00001 0.00000 -0.00409 -0.00409 -3.05682 D37 -0.91423 -0.00002 0.00000 -0.00343 -0.00343 -0.91766 D38 1.09765 -0.00002 0.00000 -0.00352 -0.00352 1.09413 D39 -0.00750 0.00001 0.00000 0.00497 0.00497 -0.00254 D40 -1.79214 0.00002 0.00000 0.00512 0.00512 -1.78701 D41 1.79404 0.00001 0.00000 0.00494 0.00494 1.79898 D42 -1.80761 0.00001 0.00000 0.00300 0.00300 -1.80461 D43 1.78025 0.00000 0.00000 0.00356 0.00356 1.78380 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.010001 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-6.141576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503664 1.991931 1.058716 2 6 0 -1.866485 1.928346 1.278000 3 6 0 -2.616601 0.826776 0.857762 4 6 0 -2.022065 -0.237667 0.207413 5 6 0 -0.644346 -0.832148 1.702751 6 6 0 0.096764 0.257921 2.121256 7 1 0 -3.659885 0.741338 1.201550 8 1 0 -2.347536 2.669338 1.936510 9 1 0 1.128079 0.392093 1.762226 10 1 0 -0.133664 0.744950 3.079828 11 1 0 -1.462882 -1.214628 2.329637 12 1 0 -0.201825 -1.563953 1.010444 13 1 0 -0.050679 1.564667 0.151105 14 1 0 0.095641 2.772132 1.548082 15 1 0 -1.176374 -0.086085 -0.480667 16 1 0 -2.586094 -1.166682 0.045353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381813 0.000000 3 C 2.421254 1.397401 0.000000 4 C 2.828668 2.421151 1.381834 0.000000 5 C 2.899999 3.048666 2.712163 2.118385 0.000000 6 C 2.120448 2.712148 3.046697 2.897902 1.382982 7 H 3.397957 2.152002 1.101785 2.151561 3.438101 8 H 2.151572 1.101869 2.152006 3.397997 3.900757 9 H 2.391024 3.400289 3.876807 3.568956 2.154946 10 H 2.403488 2.765805 3.333054 3.575243 2.155082 11 H 3.580134 3.338730 2.768540 2.402285 1.099672 12 H 3.568998 3.877993 3.401476 2.391060 1.100296 13 H 1.100686 2.167788 2.761848 2.671692 2.916294 14 H 1.098799 2.152872 3.408403 3.916754 3.682708 15 H 2.672151 2.761720 2.167709 1.100739 2.367906 16 H 3.916663 3.408291 2.152861 1.098845 2.574736 6 7 8 9 10 6 C 0.000000 7 H 3.897687 0.000000 8 H 3.438556 2.445324 0.000000 9 H 1.100234 4.833315 4.158860 0.000000 10 H 1.099616 3.995269 3.148281 1.858112 0.000000 11 H 2.155068 3.150429 4.002793 3.101063 2.483858 12 H 2.154595 4.160416 4.835538 2.481922 3.101295 13 H 2.368717 3.848074 3.111836 2.315191 3.042407 14 H 2.578718 4.283478 2.475996 2.603146 2.551136 15 H 2.917057 3.111641 3.847951 3.251112 3.801972 16 H 3.679210 2.475956 4.283507 4.378643 4.344742 11 12 13 14 15 11 H 0.000000 12 H 1.858107 0.000000 13 H 3.803262 3.248010 0.000000 14 H 4.351330 4.379403 1.852276 0.000000 15 H 3.041958 2.314574 2.095545 3.728706 0.000000 16 H 2.545949 2.602683 3.728240 4.996413 1.852484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.397143 -1.411220 0.512055 2 6 0 -1.262243 -0.687407 -0.286134 3 6 0 -1.248814 0.709930 -0.286601 4 6 0 -0.370306 1.417321 0.511700 5 6 0 1.462934 0.678802 -0.250781 6 6 0 1.449654 -0.704114 -0.253216 7 1 0 -1.831948 1.239291 -1.057095 8 1 0 -1.856005 -1.205914 -1.056012 9 1 0 1.989072 -1.260463 0.527822 10 1 0 1.288951 -1.251412 -1.193320 11 1 0 1.315689 1.232300 -1.189524 12 1 0 2.012615 1.221342 0.532898 13 1 0 -0.098081 -1.047148 1.506803 14 1 0 -0.296652 -2.496184 0.370233 15 1 0 -0.079759 1.048317 1.507212 16 1 0 -0.248379 2.499996 0.368839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769450 3.8568379 2.4531990 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9947360173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788262 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427568 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070895 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025953 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037727 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037619 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037523 Diff=-0.960D-04 RMSDP= 0.435D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037549 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037543 Diff=-0.535D-05 RMSDP= 0.631D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037538 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037548 Diff= 0.948D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037543 Diff=-0.488D-05 RMSDP= 0.665D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037529 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.201D-05 DiagD=F ESCF= 3.037537 Diff= 0.868D-05 RMSDP= 0.553D-05. It= 15 PL= 0.134D-05 DiagD=F ESCF= 3.037536 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.682D-06 DiagD=F ESCF= 3.037536 Diff=-0.439D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037536 Diff= 0.247D-06 RMSDP= 0.995D-06. It= 18 PL= 0.417D-06 DiagD=F ESCF= 3.037536 Diff= 0.151D-07 RMSDP= 0.685D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037536 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037536 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.124D-06 DiagD=F ESCF= 3.037536 Diff=-0.769D-09 RMSDP= 0.116D-05. It= 22 PL= 0.547D-06 DiagD=F ESCF= 3.037536 Diff=-0.261D-09 RMSDP= 0.443D-06. It= 23 PL= 0.142D-06 DiagD=F ESCF= 3.037536 Diff= 0.528D-09 RMSDP= 0.335D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037536 Diff=-0.559D-09 RMSDP= 0.810D-06. It= 25 PL= 0.423D-07 DiagD=F ESCF= 3.037536 Diff=-0.197D-08 RMSDP= 0.573D-07. Energy= 0.111629581672 NIter= 26. Dipole moment= 0.214842 -0.001933 0.049621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044210 -0.000025904 -0.000033708 2 6 0.000038165 0.000054495 0.000062018 3 6 -0.000019769 -0.000010381 0.000015298 4 6 0.000025230 -0.000091041 -0.000028719 5 6 0.000113756 0.000030900 0.000080960 6 6 0.000005285 -0.000000466 0.000001386 7 1 -0.000032796 0.000007463 0.000014474 8 1 0.000001654 -0.000015689 -0.000000262 9 1 -0.000025092 0.000018563 -0.000004168 10 1 -0.000029749 -0.000014748 -0.000034113 11 1 -0.000009850 0.000084256 -0.000040515 12 1 -0.000046600 0.000005343 0.000003583 13 1 0.000000253 -0.000025369 -0.000036623 14 1 0.000041863 -0.000012807 0.000063636 15 1 0.000009021 0.000019486 -0.000023003 16 1 -0.000027159 -0.000024101 -0.000040242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113756 RMS 0.000038399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077246 RMS 0.000019988 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.05935 0.00184 0.00918 0.01101 0.01413 Eigenvalues --- 0.01581 0.01940 0.02074 0.02442 0.03202 Eigenvalues --- 0.03389 0.04038 0.04195 0.04563 0.05102 Eigenvalues --- 0.06135 0.06417 0.07361 0.07529 0.07951 Eigenvalues --- 0.08048 0.08395 0.08444 0.09242 0.11495 Eigenvalues --- 0.15682 0.16019 0.18760 0.33311 0.33781 Eigenvalues --- 0.34408 0.34740 0.35146 0.35495 0.35995 Eigenvalues --- 0.37107 0.37173 0.37848 0.40790 0.46942 Eigenvalues --- 0.54747 0.633001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08935 0.38988 0.15636 0.09488 -0.02222 R6 R7 R8 R9 R10 1 -0.01725 0.06532 0.00245 -0.03550 -0.08378 R11 R12 R13 R14 R15 1 0.00076 -0.02917 0.40346 0.10833 0.21140 R16 R17 R18 R19 R20 1 -0.00934 -0.01777 -0.10409 -0.00437 -0.01712 R21 R22 R23 R24 R25 1 0.06223 0.11905 0.21287 -0.01469 -0.00238 R26 R27 A1 A2 A3 1 0.10015 0.02939 0.06525 0.01156 0.00511 A4 A5 A6 A7 A8 1 0.02063 0.01466 -0.03010 0.01292 -0.03102 A9 A10 A11 A12 A13 1 0.02009 0.05117 0.04908 -0.00512 0.04469 A14 A15 A16 A17 A18 1 0.04925 0.00483 0.05089 0.04997 -0.00112 A19 A20 A21 A22 A23 1 -0.03314 -0.12634 -0.04702 -0.03310 -0.12577 A24 A25 A26 A27 A28 1 -0.08550 -0.02485 -0.13553 -0.07538 -0.00593 A29 A30 D1 D2 D3 1 -0.09925 -0.13677 -0.18446 -0.15355 0.04751 D4 D5 D6 D7 D8 1 0.07842 -0.01283 0.00196 -0.04776 -0.03297 D9 D10 D11 D12 D13 1 0.20597 -0.06070 0.19610 -0.07057 0.26587 D14 D15 D16 D17 D18 1 0.01119 0.01381 -0.24087 -0.02745 0.00346 D19 D20 D21 D22 D23 1 0.00750 0.01884 0.01462 -0.03354 -0.02220 D24 D25 D26 D27 D28 1 -0.02643 -0.00762 0.00372 -0.00050 0.04678 D29 D30 D31 D32 D33 1 0.03691 -0.00757 -0.02466 -0.02293 0.01888 D34 D35 D36 D37 D38 1 0.00180 0.00353 -0.01996 -0.03704 -0.03531 D39 D40 D41 D42 D43 1 -0.00277 0.10067 -0.15401 0.16244 -0.08963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02316 -0.08935 0.00002 -0.05935 2 R2 -0.37325 0.38988 0.00000 0.00184 3 R3 -0.23149 0.15636 0.00003 0.00918 4 R4 -0.23840 0.09488 -0.00002 0.01101 5 R5 0.01152 -0.02222 0.00003 0.01413 6 R6 0.00972 -0.01725 -0.00005 0.01581 7 R7 -0.06867 0.06532 0.00001 0.01940 8 R8 0.01076 0.00245 -0.00002 0.02074 9 R9 -0.12487 -0.03550 -0.00001 0.02442 10 R10 0.00846 -0.08378 -0.00003 0.03202 11 R11 0.01073 0.00076 0.00000 0.03389 12 R12 -0.07300 -0.02917 -0.00001 0.04038 13 R13 -0.33843 0.40346 0.00001 0.04195 14 R14 -0.23938 0.10833 -0.00001 0.04563 15 R15 -0.24894 0.21140 0.00000 0.05102 16 R16 0.01035 -0.00934 -0.00002 0.06135 17 R17 0.01234 -0.01777 -0.00002 0.06417 18 R18 0.00726 -0.10409 -0.00003 0.07361 19 R19 0.00933 -0.00437 0.00005 0.07529 20 R20 0.01302 -0.01712 0.00002 0.07951 21 R21 -0.11543 0.06223 0.00000 0.08048 22 R22 -0.15112 0.11905 0.00002 0.08395 23 R23 -0.31170 0.21287 0.00002 0.08444 24 R24 0.00926 -0.01469 0.00005 0.09242 25 R25 0.01363 -0.00238 -0.00005 0.11495 26 R26 -0.15704 0.10015 0.00000 0.15682 27 R27 0.02542 0.02939 0.00002 0.16019 28 A1 -0.01020 0.06525 -0.00001 0.18760 29 A2 -0.01011 0.01156 0.00001 0.33311 30 A3 -0.01968 0.00511 0.00001 0.33781 31 A4 0.00921 0.02063 0.00000 0.34408 32 A5 -0.00473 0.01466 -0.00002 0.34740 33 A6 -0.00888 -0.03010 0.00005 0.35146 34 A7 0.01325 0.01292 0.00001 0.35495 35 A8 -0.00927 -0.03102 0.00002 0.35995 36 A9 -0.00759 0.02009 0.00002 0.37107 37 A10 -0.00627 0.05117 -0.00002 0.37173 38 A11 -0.01415 0.04908 0.00006 0.37848 39 A12 -0.01932 -0.00512 -0.00005 0.40790 40 A13 -0.01121 0.04469 -0.00004 0.46942 41 A14 -0.01808 0.04925 0.00009 0.54747 42 A15 -0.01784 0.00483 0.00006 0.63300 43 A16 -0.01475 0.05089 0.000001000.00000 44 A17 -0.00693 0.04997 0.000001000.00000 45 A18 -0.02635 -0.00112 0.000001000.00000 46 A19 0.03233 -0.03314 0.000001000.00000 47 A20 0.09043 -0.12634 0.000001000.00000 48 A21 -0.02139 -0.04702 0.000001000.00000 49 A22 0.03059 -0.03310 0.000001000.00000 50 A23 0.07735 -0.12577 0.000001000.00000 51 A24 -0.00691 -0.08550 0.000001000.00000 52 A25 0.05078 -0.02485 0.000001000.00000 53 A26 0.03118 -0.13553 0.000001000.00000 54 A27 0.02470 -0.07538 0.000001000.00000 55 A28 0.01115 -0.00593 0.000001000.00000 56 A29 0.05185 -0.09925 0.000001000.00000 57 A30 0.04751 -0.13677 0.000001000.00000 58 D1 0.17366 -0.18446 0.000001000.00000 59 D2 0.14395 -0.15355 0.000001000.00000 60 D3 0.05638 0.04751 0.000001000.00000 61 D4 0.02667 0.07842 0.000001000.00000 62 D5 0.00813 -0.01283 0.000001000.00000 63 D6 -0.01600 0.00196 0.000001000.00000 64 D7 0.03709 -0.04776 0.000001000.00000 65 D8 0.01296 -0.03297 0.000001000.00000 66 D9 -0.20380 0.20597 0.000001000.00000 67 D10 -0.08742 -0.06070 0.000001000.00000 68 D11 -0.17924 0.19610 0.000001000.00000 69 D12 -0.06286 -0.07057 0.000001000.00000 70 D13 -0.17069 0.26587 0.000001000.00000 71 D14 -0.04137 0.01119 0.000001000.00000 72 D15 -0.04653 0.01381 0.000001000.00000 73 D16 0.08279 -0.24087 0.000001000.00000 74 D17 0.04824 -0.02745 0.000001000.00000 75 D18 0.01853 0.00346 0.000001000.00000 76 D19 -0.01371 0.00750 0.000001000.00000 77 D20 -0.00489 0.01884 0.000001000.00000 78 D21 -0.02985 0.01462 0.000001000.00000 79 D22 -0.02209 -0.03354 0.000001000.00000 80 D23 -0.01326 -0.02220 0.000001000.00000 81 D24 -0.03822 -0.02643 0.000001000.00000 82 D25 -0.02017 -0.00762 0.000001000.00000 83 D26 -0.01135 0.00372 0.000001000.00000 84 D27 -0.03631 -0.00050 0.000001000.00000 85 D28 -0.09416 0.04678 0.000001000.00000 86 D29 -0.06960 0.03691 0.000001000.00000 87 D30 0.08067 -0.00757 0.000001000.00000 88 D31 0.09487 -0.02466 0.000001000.00000 89 D32 0.07788 -0.02293 0.000001000.00000 90 D33 0.09082 0.01888 0.000001000.00000 91 D34 0.10502 0.00180 0.000001000.00000 92 D35 0.08804 0.00353 0.000001000.00000 93 D36 0.08731 -0.01996 0.000001000.00000 94 D37 0.10151 -0.03704 0.000001000.00000 95 D38 0.08453 -0.03531 0.000001000.00000 96 D39 -0.03724 -0.00277 0.000001000.00000 97 D40 -0.10255 0.10067 0.000001000.00000 98 D41 0.02677 -0.15401 0.000001000.00000 99 D42 -0.10539 0.16244 0.000001000.00000 100 D43 0.01877 -0.08963 0.000001000.00000 RFO step: Lambda0=5.447302703D-09 Lambda=-6.02442365D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055916 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00000 0.00000 0.00008 0.00008 2.61133 R2 4.00707 -0.00002 0.00000 -0.00179 -0.00179 4.00528 R3 4.51838 -0.00002 0.00000 -0.00161 -0.00161 4.51678 R4 4.54193 -0.00002 0.00000 0.00032 0.00032 4.54226 R5 2.07999 0.00004 0.00000 0.00011 0.00011 2.08010 R6 2.07643 0.00004 0.00000 0.00012 0.00012 2.07655 R7 2.64071 0.00005 0.00000 0.00009 0.00009 2.64080 R8 2.08223 -0.00001 0.00000 -0.00005 -0.00005 2.08218 R9 5.22661 -0.00002 0.00000 0.00087 0.00087 5.22749 R10 2.61129 0.00008 0.00000 0.00008 0.00008 2.61136 R11 2.08207 0.00003 0.00000 0.00008 0.00008 2.08215 R12 5.23178 -0.00003 0.00000 -0.00165 -0.00165 5.23013 R13 4.00317 0.00002 0.00000 0.00094 0.00094 4.00411 R14 4.53966 -0.00001 0.00000 0.00015 0.00015 4.53981 R15 4.51845 -0.00003 0.00000 -0.00108 -0.00108 4.51737 R16 2.08009 0.00001 0.00000 0.00002 0.00002 2.08011 R17 2.07652 0.00001 0.00000 0.00004 0.00004 2.07655 R18 2.61346 -0.00006 0.00000 -0.00012 -0.00012 2.61333 R19 2.07808 -0.00003 0.00000 -0.00010 -0.00010 2.07798 R20 2.07926 -0.00001 0.00000 -0.00010 -0.00010 2.07916 R21 5.51100 -0.00002 0.00000 -0.00050 -0.00050 5.51049 R22 4.47469 0.00001 0.00000 0.00031 0.00031 4.47501 R23 4.86555 0.00005 0.00000 0.00222 0.00222 4.86777 R24 2.07914 -0.00001 0.00000 -0.00002 -0.00002 2.07912 R25 2.07797 -0.00002 0.00000 0.00001 0.00001 2.07798 R26 4.47623 0.00001 0.00000 -0.00011 -0.00011 4.47612 R27 5.51244 0.00001 0.00000 0.00028 0.00028 5.51272 A1 2.11634 0.00000 0.00000 -0.00025 -0.00025 2.11609 A2 2.09430 0.00000 0.00000 0.00009 0.00009 2.09440 A3 2.00248 0.00001 0.00000 0.00002 0.00002 2.00250 A4 2.11527 -0.00001 0.00000 -0.00011 -0.00011 2.11516 A5 2.08802 0.00001 0.00000 0.00004 0.00004 2.08806 A6 2.06632 0.00000 0.00000 -0.00003 -0.00003 2.06629 A7 2.11509 -0.00001 0.00000 0.00002 0.00002 2.11511 A8 2.06642 -0.00001 0.00000 -0.00003 -0.00003 2.06639 A9 2.08809 0.00001 0.00000 0.00004 0.00004 2.08813 A10 2.11611 0.00000 0.00000 -0.00005 -0.00005 2.11605 A11 2.09419 0.00000 0.00000 0.00006 0.00006 2.09425 A12 2.00269 0.00000 0.00000 0.00003 0.00003 2.00272 A13 2.09499 -0.00001 0.00000 -0.00025 -0.00025 2.09475 A14 2.09337 0.00001 0.00000 0.00055 0.00055 2.09392 A15 2.01166 0.00000 0.00000 0.00017 0.00017 2.01183 A16 2.09403 0.00000 0.00000 0.00014 0.00014 2.09417 A17 2.09509 -0.00001 0.00000 -0.00044 -0.00044 2.09465 A18 2.01184 0.00001 0.00000 -0.00007 -0.00007 2.01176 A19 1.73363 0.00001 0.00000 0.00025 0.00025 1.73389 A20 1.55002 0.00001 0.00000 0.00077 0.00077 1.55078 A21 1.77525 -0.00005 0.00000 -0.00070 -0.00070 1.77455 A22 1.73531 -0.00002 0.00000 -0.00059 -0.00059 1.73472 A23 1.55102 -0.00001 0.00000 -0.00028 -0.00028 1.55074 A24 1.77284 0.00001 0.00000 0.00081 0.00081 1.77365 A25 1.91870 0.00002 0.00000 0.00024 0.00024 1.91894 A26 1.58671 -0.00001 0.00000 -0.00035 -0.00035 1.58636 A27 1.57486 -0.00002 0.00000 -0.00101 -0.00101 1.57385 A28 1.91897 0.00001 0.00000 -0.00014 -0.00014 1.91883 A29 1.57298 0.00000 0.00000 -0.00001 -0.00001 1.57297 A30 1.58609 0.00000 0.00000 0.00104 0.00104 1.58713 D1 0.60407 0.00001 0.00000 0.00048 0.00048 0.60456 D2 -2.71665 -0.00001 0.00000 -0.00019 -0.00019 -2.71684 D3 -2.95154 0.00005 0.00000 0.00011 0.00011 -2.95143 D4 0.01092 0.00003 0.00000 -0.00056 -0.00056 0.01036 D5 -0.00057 0.00001 0.00000 0.00005 0.00005 -0.00052 D6 2.96400 0.00000 0.00000 0.00023 0.00023 2.96423 D7 -2.96519 0.00002 0.00000 0.00070 0.00070 -2.96449 D8 -0.00062 0.00001 0.00000 0.00089 0.00089 0.00027 D9 -0.60507 0.00000 0.00000 0.00037 0.00037 -0.60470 D10 2.95089 -0.00002 0.00000 0.00026 0.00026 2.95115 D11 2.71571 0.00001 0.00000 0.00019 0.00019 2.71590 D12 -0.01152 0.00000 0.00000 0.00008 0.00008 -0.01144 D13 2.69410 0.00001 0.00000 0.00077 0.00077 2.69486 D14 -0.00309 0.00002 0.00000 0.00174 0.00174 -0.00135 D15 -0.00067 0.00000 0.00000 -0.00048 -0.00048 -0.00115 D16 -2.69786 0.00001 0.00000 0.00049 0.00049 -2.69737 D17 -1.04189 -0.00001 0.00000 -0.00053 -0.00053 -1.04242 D18 1.92057 -0.00002 0.00000 -0.00121 -0.00121 1.91937 D19 0.90619 0.00001 0.00000 -0.00005 -0.00005 0.90614 D20 3.03839 0.00001 0.00000 0.00007 0.00007 3.03846 D21 -1.23287 0.00002 0.00000 0.00000 0.00000 -1.23286 D22 -1.21443 0.00000 0.00000 0.00004 0.00004 -1.21439 D23 0.91776 0.00001 0.00000 0.00016 0.00016 0.91793 D24 2.92969 0.00001 0.00000 0.00010 0.00010 2.92979 D25 3.06111 0.00000 0.00000 -0.00010 -0.00010 3.06101 D26 -1.08988 0.00000 0.00000 0.00002 0.00002 -1.08986 D27 0.92205 0.00001 0.00000 -0.00004 -0.00004 0.92201 D28 1.04308 -0.00002 0.00000 -0.00035 -0.00035 1.04274 D29 -1.91932 -0.00001 0.00000 -0.00053 -0.00053 -1.91985 D30 -0.90223 0.00000 0.00000 -0.00031 -0.00031 -0.90254 D31 1.23693 -0.00002 0.00000 -0.00067 -0.00067 1.23625 D32 -3.03446 -0.00001 0.00000 -0.00052 -0.00052 -3.03499 D33 1.21846 0.00000 0.00000 -0.00046 -0.00046 1.21800 D34 -2.92556 -0.00002 0.00000 -0.00083 -0.00083 -2.92639 D35 -0.91377 -0.00001 0.00000 -0.00068 -0.00068 -0.91444 D36 -3.05682 -0.00001 0.00000 -0.00043 -0.00043 -3.05725 D37 -0.91766 -0.00002 0.00000 -0.00080 -0.00080 -0.91846 D38 1.09413 -0.00001 0.00000 -0.00065 -0.00065 1.09349 D39 -0.00254 0.00001 0.00000 0.00034 0.00034 -0.00220 D40 -1.78701 0.00001 0.00000 0.00036 0.00036 -1.78665 D41 1.79898 0.00001 0.00000 0.00134 0.00134 1.80032 D42 -1.80461 0.00002 0.00000 0.00074 0.00074 -1.80387 D43 1.78380 0.00001 0.00000 -0.00050 -0.00050 1.78330 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002533 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-2.984867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503594 1.991381 1.058771 2 6 0 -1.866461 1.927984 1.278084 3 6 0 -2.616678 0.826529 0.857562 4 6 0 -2.022204 -0.237876 0.207009 5 6 0 -0.644213 -0.831583 1.703110 6 6 0 0.096929 0.258522 2.121248 7 1 0 -3.660080 0.741235 1.201159 8 1 0 -2.347295 2.668498 1.937249 9 1 0 1.128181 0.392763 1.762094 10 1 0 -0.133100 0.744853 3.080276 11 1 0 -1.463011 -1.213287 2.330034 12 1 0 -0.202499 -1.563559 1.010553 13 1 0 -0.050984 1.564527 0.150708 14 1 0 0.095997 2.771318 1.548355 15 1 0 -1.176237 -0.086223 -0.480730 16 1 0 -2.586364 -1.166753 0.044483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381856 0.000000 3 C 2.421258 1.397450 0.000000 4 C 2.828650 2.421240 1.381874 0.000000 5 C 2.898978 3.047908 2.711993 2.118882 0.000000 6 C 2.119502 2.711628 3.046834 2.898525 1.382917 7 H 3.398021 2.152059 1.101827 2.151657 3.438192 8 H 2.151614 1.101845 2.152009 3.398003 3.899471 9 H 2.390175 3.399861 3.876893 3.569443 2.154967 10 H 2.403660 2.766267 3.333960 3.576329 2.154756 11 H 3.578616 3.337208 2.767666 2.402365 1.099619 12 H 3.567994 3.877011 3.400616 2.390490 1.100244 13 H 1.100744 2.167726 2.761715 2.671617 2.916027 14 H 1.098865 2.153022 3.408520 3.916789 3.681407 15 H 2.671881 2.761678 2.167720 1.100748 2.368072 16 H 3.916697 3.408434 2.152948 1.098864 2.575913 6 7 8 9 10 6 C 0.000000 7 H 3.898037 0.000000 8 H 3.437451 2.445317 0.000000 9 H 1.100225 4.833583 4.157954 0.000000 10 H 1.099620 3.996333 3.147948 1.858064 0.000000 11 H 2.154815 3.149862 4.000562 3.101005 2.483111 12 H 2.154828 4.159720 4.834173 2.482483 3.101183 13 H 2.368661 3.847964 3.111836 2.315173 3.043185 14 H 2.577276 4.283678 2.476184 2.601656 2.550652 15 H 2.917206 3.111738 3.847920 3.251158 3.802576 16 H 3.680274 2.476122 4.283558 4.379512 4.346122 11 12 13 14 15 11 H 0.000000 12 H 1.858120 0.000000 13 H 3.802570 3.247648 0.000000 14 H 4.349553 4.378298 1.852394 0.000000 15 H 3.041860 2.314003 2.095205 3.728446 0.000000 16 H 2.547122 2.602606 3.728180 4.996508 1.852526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.388009 -1.413187 0.512267 2 6 0 -1.257685 -0.695063 -0.286161 3 6 0 -1.253176 0.702379 -0.286703 4 6 0 -0.379261 1.415450 0.511657 5 6 0 1.458540 0.687195 -0.251098 6 6 0 1.453739 -0.695713 -0.252900 7 1 0 -1.839780 1.227955 -1.057215 8 1 0 -1.847507 -1.217350 -1.056477 9 1 0 1.996432 -1.248518 0.528371 10 1 0 1.297359 -1.243999 -1.193162 11 1 0 1.307258 1.239090 -1.190080 12 1 0 2.004239 1.233949 0.532361 13 1 0 -0.091941 -1.047039 1.507213 14 1 0 -0.280330 -2.497548 0.370596 15 1 0 -0.086219 1.048158 1.507080 16 1 0 -0.264387 2.498935 0.368943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767498 3.8576232 2.4536077 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9987924312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.789103 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427704 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070911 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025934 Diff=-0.450D-01 RMSDP= 0.248D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.037716 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037608 Diff=-0.108D-03 RMSDP= 0.154D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.037513 Diff=-0.949D-04 RMSDP= 0.431D-04. It= 8 PL= 0.334D-04 DiagD=F ESCF= 3.037539 Diff= 0.253D-04 RMSDP= 0.325D-04. 3-point extrapolation. It= 9 PL= 0.199D-04 DiagD=F ESCF= 3.037533 Diff=-0.523D-05 RMSDP= 0.623D-04. It= 10 PL= 0.650D-04 DiagD=F ESCF= 3.037528 Diff=-0.513D-05 RMSDP= 0.413D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037538 Diff= 0.933D-05 RMSDP= 0.311D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037533 Diff=-0.478D-05 RMSDP= 0.657D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037519 Diff=-0.135D-04 RMSDP= 0.754D-05. It= 14 PL= 0.199D-05 DiagD=F ESCF= 3.037528 Diff= 0.846D-05 RMSDP= 0.551D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037527 Diff=-0.114D-05 RMSDP= 0.118D-04. It= 16 PL= 0.683D-06 DiagD=F ESCF= 3.037526 Diff=-0.433D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.454D-06 DiagD=F ESCF= 3.037526 Diff= 0.243D-06 RMSDP= 0.998D-06. It= 18 PL= 0.425D-06 DiagD=F ESCF= 3.037526 Diff= 0.150D-07 RMSDP= 0.688D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037526 Diff=-0.234D-07 RMSDP= 0.521D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037526 Diff=-0.133D-08 RMSDP= 0.395D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037526 Diff=-0.781D-09 RMSDP= 0.116D-05. It= 22 PL= 0.519D-06 DiagD=F ESCF= 3.037526 Diff=-0.263D-09 RMSDP= 0.445D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037526 Diff= 0.538D-09 RMSDP= 0.336D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037526 Diff=-0.552D-09 RMSDP= 0.796D-06. It= 25 PL= 0.286D-07 DiagD=F ESCF= 3.037526 Diff=-0.192D-08 RMSDP= 0.616D-07. Energy= 0.111629225278 NIter= 26. Dipole moment= 0.214869 -0.000705 0.049693 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006294 -0.000020412 -0.000016612 2 6 -0.000015587 -0.000037881 0.000070720 3 6 0.000000534 0.000028471 0.000005679 4 6 0.000018327 -0.000018509 0.000003413 5 6 -0.000007829 -0.000039932 -0.000019545 6 6 0.000063435 0.000056743 0.000012165 7 1 -0.000001339 0.000003164 0.000008078 8 1 -0.000007840 0.000008150 -0.000016023 9 1 0.000000783 -0.000004726 -0.000001252 10 1 -0.000030712 0.000026149 -0.000032542 11 1 -0.000022734 0.000035330 -0.000013312 12 1 -0.000000290 -0.000013009 0.000020245 13 1 -0.000001728 -0.000004175 -0.000014301 14 1 0.000005443 -0.000019722 0.000029799 15 1 -0.000004469 0.000011712 -0.000023829 16 1 -0.000002288 -0.000011353 -0.000012685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070720 RMS 0.000023549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038367 RMS 0.000010642 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.06032 0.00158 0.00831 0.01035 0.01295 Eigenvalues --- 0.01555 0.01997 0.02050 0.02457 0.03182 Eigenvalues --- 0.03382 0.04023 0.04196 0.04543 0.05097 Eigenvalues --- 0.06124 0.06404 0.07239 0.07486 0.07933 Eigenvalues --- 0.08026 0.08381 0.08427 0.09175 0.11347 Eigenvalues --- 0.15682 0.16020 0.18760 0.33306 0.33782 Eigenvalues --- 0.34408 0.34737 0.35142 0.35496 0.35990 Eigenvalues --- 0.37110 0.37172 0.37851 0.40882 0.46970 Eigenvalues --- 0.54919 0.633931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09156 0.40039 0.16482 0.09374 -0.02186 R6 R7 R8 R9 R10 1 -0.01613 0.06690 0.00270 -0.04268 -0.08480 R11 R12 R13 R14 R15 1 0.00116 -0.02344 0.39658 0.10615 0.21391 R16 R17 R18 R19 R20 1 -0.00894 -0.01783 -0.10628 -0.00455 -0.01744 R21 R22 R23 R24 R25 1 0.06546 0.11628 0.20245 -0.01535 -0.00316 R26 R27 A1 A2 A3 1 0.10099 0.03185 0.06615 0.01115 0.00562 A4 A5 A6 A7 A8 1 0.02335 0.01394 -0.03147 0.01450 -0.03240 A9 A10 A11 A12 A13 1 0.01944 0.04992 0.04988 -0.00558 0.04192 A14 A15 A16 A17 A18 1 0.04847 0.00435 0.05254 0.04913 0.00044 A19 A20 A21 A22 A23 1 -0.03535 -0.13101 -0.04238 -0.03028 -0.12407 A24 A25 A26 A27 A28 1 -0.08803 -0.02296 -0.13332 -0.07059 -0.00505 A29 A30 D1 D2 D3 1 -0.09955 -0.14236 -0.18764 -0.15291 0.04700 D4 D5 D6 D7 D8 1 0.08172 -0.00997 0.00186 -0.04874 -0.03691 D9 D10 D11 D12 D13 1 0.19955 -0.06452 0.19275 -0.07132 0.26108 D14 D15 D16 D17 D18 1 0.00058 0.01857 -0.24192 -0.02396 0.01077 D19 D20 D21 D22 D23 1 0.00485 0.01808 0.01518 -0.03597 -0.02274 D24 D25 D26 D27 D28 1 -0.02564 -0.00991 0.00331 0.00042 0.04387 D29 D30 D31 D32 D33 1 0.03706 -0.00343 -0.02208 -0.02047 0.02242 D34 D35 D36 D37 D38 1 0.00377 0.00537 -0.01681 -0.03546 -0.03386 D39 D40 D41 D42 D43 1 -0.00384 0.09856 -0.16193 0.15867 -0.08383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02318 -0.09156 -0.00001 -0.06032 2 R2 -0.37361 0.40039 0.00001 0.00158 3 R3 -0.23180 0.16482 0.00001 0.00831 4 R4 -0.23838 0.09374 -0.00002 0.01035 5 R5 0.01155 -0.02186 0.00002 0.01295 6 R6 0.00975 -0.01613 0.00001 0.01555 7 R7 -0.06866 0.06690 0.00000 0.01997 8 R8 0.01076 0.00270 -0.00001 0.02050 9 R9 -0.12474 -0.04268 -0.00001 0.02457 10 R10 0.00847 -0.08480 -0.00003 0.03182 11 R11 0.01075 0.00116 0.00000 0.03382 12 R12 -0.07331 -0.02344 0.00000 0.04023 13 R13 -0.33830 0.39658 0.00000 0.04196 14 R14 -0.23938 0.10615 0.00000 0.04543 15 R15 -0.24918 0.21391 -0.00001 0.05097 16 R16 0.01035 -0.00894 0.00001 0.06124 17 R17 0.01236 -0.01783 -0.00001 0.06404 18 R18 0.00724 -0.10628 -0.00001 0.07239 19 R19 0.00933 -0.00455 0.00003 0.07486 20 R20 0.01301 -0.01744 0.00000 0.07933 21 R21 -0.11552 0.06546 -0.00001 0.08026 22 R22 -0.15104 0.11628 -0.00001 0.08381 23 R23 -0.31135 0.20245 0.00001 0.08427 24 R24 0.00925 -0.01535 0.00002 0.09175 25 R25 0.01365 -0.00316 -0.00005 0.11347 26 R26 -0.15710 0.10099 0.00000 0.15682 27 R27 0.02545 0.03185 0.00002 0.16020 28 A1 -0.01031 0.06615 -0.00001 0.18760 29 A2 -0.01010 0.01115 0.00000 0.33306 30 A3 -0.01966 0.00562 0.00000 0.33782 31 A4 0.00920 0.02335 0.00000 0.34408 32 A5 -0.00474 0.01394 0.00001 0.34737 33 A6 -0.00890 -0.03147 0.00001 0.35142 34 A7 0.01325 0.01450 0.00001 0.35496 35 A8 -0.00927 -0.03240 0.00001 0.35990 36 A9 -0.00758 0.01944 -0.00001 0.37110 37 A10 -0.00623 0.04992 0.00000 0.37172 38 A11 -0.01414 0.04988 0.00001 0.37851 39 A12 -0.01935 -0.00558 0.00006 0.40882 40 A13 -0.01123 0.04192 -0.00002 0.46970 41 A14 -0.01793 0.04847 0.00001 0.54919 42 A15 -0.01775 0.00435 0.00001 0.63393 43 A16 -0.01474 0.05254 0.000001000.00000 44 A17 -0.00704 0.04913 0.000001000.00000 45 A18 -0.02643 0.00044 0.000001000.00000 46 A19 0.03240 -0.03535 0.000001000.00000 47 A20 0.09059 -0.13101 0.000001000.00000 48 A21 -0.02152 -0.04238 0.000001000.00000 49 A22 0.03047 -0.03028 0.000001000.00000 50 A23 0.07732 -0.12407 0.000001000.00000 51 A24 -0.00677 -0.08803 0.000001000.00000 52 A25 0.05085 -0.02296 0.000001000.00000 53 A26 0.03111 -0.13332 0.000001000.00000 54 A27 0.02449 -0.07059 0.000001000.00000 55 A28 0.01112 -0.00505 0.000001000.00000 56 A29 0.05186 -0.09955 0.000001000.00000 57 A30 0.04771 -0.14236 0.000001000.00000 58 D1 0.17375 -0.18764 0.000001000.00000 59 D2 0.14393 -0.15291 0.000001000.00000 60 D3 0.05640 0.04700 0.000001000.00000 61 D4 0.02657 0.08172 0.000001000.00000 62 D5 0.00815 -0.00997 0.000001000.00000 63 D6 -0.01595 0.00186 0.000001000.00000 64 D7 0.03723 -0.04874 0.000001000.00000 65 D8 0.01312 -0.03691 0.000001000.00000 66 D9 -0.20372 0.19955 0.000001000.00000 67 D10 -0.08737 -0.06452 0.000001000.00000 68 D11 -0.17919 0.19275 0.000001000.00000 69 D12 -0.06283 -0.07132 0.000001000.00000 70 D13 -0.17055 0.26108 0.000001000.00000 71 D14 -0.04106 0.00058 0.000001000.00000 72 D15 -0.04658 0.01857 0.000001000.00000 73 D16 0.08291 -0.24192 0.000001000.00000 74 D17 0.04814 -0.02396 0.000001000.00000 75 D18 0.01832 0.01077 0.000001000.00000 76 D19 -0.01369 0.00485 0.000001000.00000 77 D20 -0.00487 0.01808 0.000001000.00000 78 D21 -0.02982 0.01518 0.000001000.00000 79 D22 -0.02209 -0.03597 0.000001000.00000 80 D23 -0.01327 -0.02274 0.000001000.00000 81 D24 -0.03823 -0.02564 0.000001000.00000 82 D25 -0.02018 -0.00991 0.000001000.00000 83 D26 -0.01135 0.00331 0.000001000.00000 84 D27 -0.03631 0.00042 0.000001000.00000 85 D28 -0.09421 0.04387 0.000001000.00000 86 D29 -0.06968 0.03706 0.000001000.00000 87 D30 0.08062 -0.00343 0.000001000.00000 88 D31 0.09476 -0.02208 0.000001000.00000 89 D32 0.07780 -0.02047 0.000001000.00000 90 D33 0.09071 0.02242 0.000001000.00000 91 D34 0.10485 0.00377 0.000001000.00000 92 D35 0.08789 0.00537 0.000001000.00000 93 D36 0.08723 -0.01681 0.000001000.00000 94 D37 0.10138 -0.03546 0.000001000.00000 95 D38 0.08441 -0.03386 0.000001000.00000 96 D39 -0.03718 -0.00384 0.000001000.00000 97 D40 -0.10248 0.09856 0.000001000.00000 98 D41 0.02701 -0.16193 0.000001000.00000 99 D42 -0.10525 0.15867 0.000001000.00000 100 D43 0.01872 -0.08383 0.000001000.00000 RFO step: Lambda0=2.837625534D-09 Lambda=-2.11056421D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059506 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00002 0.00000 0.00008 0.00008 2.61141 R2 4.00528 -0.00002 0.00000 -0.00062 -0.00062 4.00466 R3 4.51678 0.00000 0.00000 -0.00005 -0.00005 4.51672 R4 4.54226 -0.00003 0.00000 -0.00059 -0.00059 4.54167 R5 2.08010 0.00001 0.00000 0.00001 0.00001 2.08012 R6 2.07655 0.00000 0.00000 -0.00004 -0.00004 2.07652 R7 2.64080 -0.00003 0.00000 -0.00006 -0.00006 2.64073 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08219 R9 5.22749 -0.00002 0.00000 0.00051 0.00051 5.22800 R10 2.61136 0.00003 0.00000 0.00005 0.00005 2.61141 R11 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R12 5.23013 -0.00001 0.00000 -0.00197 -0.00197 5.22816 R13 4.00411 0.00000 0.00000 0.00031 0.00031 4.00442 R14 4.53981 -0.00001 0.00000 0.00021 0.00021 4.54002 R15 4.51737 0.00001 0.00000 -0.00038 -0.00038 4.51699 R16 2.08011 0.00001 0.00000 0.00001 0.00001 2.08012 R17 2.07655 0.00001 0.00000 0.00000 0.00000 2.07655 R18 2.61333 0.00004 0.00000 0.00011 0.00011 2.61344 R19 2.07798 0.00000 0.00000 0.00004 0.00004 2.07802 R20 2.07916 -0.00001 0.00000 -0.00004 -0.00004 2.07912 R21 5.51049 0.00000 0.00000 0.00061 0.00061 5.51111 R22 4.47501 0.00001 0.00000 0.00064 0.00064 4.47565 R23 4.86777 0.00001 0.00000 0.00061 0.00061 4.86838 R24 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R25 2.07798 0.00001 0.00000 0.00006 0.00006 2.07804 R26 4.47612 0.00000 0.00000 -0.00011 -0.00011 4.47601 R27 5.51272 0.00002 0.00000 -0.00038 -0.00038 5.51234 A1 2.11609 0.00000 0.00000 -0.00006 -0.00006 2.11604 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A3 2.00250 0.00001 0.00000 -0.00003 -0.00003 2.00248 A4 2.11516 -0.00001 0.00000 -0.00009 -0.00009 2.11507 A5 2.08806 0.00001 0.00000 0.00008 0.00008 2.08814 A6 2.06629 0.00000 0.00000 0.00002 0.00002 2.06631 A7 2.11511 0.00000 0.00000 -0.00005 -0.00005 2.11506 A8 2.06639 -0.00001 0.00000 0.00000 0.00000 2.06639 A9 2.08813 0.00000 0.00000 0.00006 0.00006 2.08819 A10 2.11605 0.00000 0.00000 0.00003 0.00003 2.11609 A11 2.09425 0.00000 0.00000 0.00003 0.00003 2.09428 A12 2.00272 0.00000 0.00000 -0.00004 -0.00004 2.00268 A13 2.09475 0.00000 0.00000 -0.00013 -0.00013 2.09462 A14 2.09392 0.00000 0.00000 0.00023 0.00023 2.09415 A15 2.01183 0.00000 0.00000 0.00008 0.00008 2.01191 A16 2.09417 0.00000 0.00000 0.00004 0.00004 2.09422 A17 2.09465 0.00000 0.00000 -0.00012 -0.00012 2.09453 A18 2.01176 0.00000 0.00000 0.00000 0.00000 2.01176 A19 1.73389 0.00001 0.00000 0.00018 0.00018 1.73407 A20 1.55078 0.00001 0.00000 0.00023 0.00023 1.55102 A21 1.77455 -0.00003 0.00000 -0.00018 -0.00018 1.77437 A22 1.73472 0.00000 0.00000 -0.00042 -0.00042 1.73431 A23 1.55074 0.00000 0.00000 0.00020 0.00020 1.55094 A24 1.77365 0.00000 0.00000 0.00020 0.00020 1.77385 A25 1.91894 0.00000 0.00000 -0.00003 -0.00003 1.91891 A26 1.58636 0.00000 0.00000 -0.00005 -0.00005 1.58632 A27 1.57385 0.00001 0.00000 -0.00035 -0.00035 1.57351 A28 1.91883 -0.00001 0.00000 -0.00005 -0.00005 1.91879 A29 1.57297 0.00001 0.00000 0.00027 0.00027 1.57325 A30 1.58713 -0.00001 0.00000 -0.00004 -0.00004 1.58709 D1 0.60456 0.00000 0.00000 0.00011 0.00011 0.60467 D2 -2.71684 0.00001 0.00000 0.00019 0.00019 -2.71665 D3 -2.95143 0.00001 0.00000 -0.00016 -0.00016 -2.95159 D4 0.01036 0.00002 0.00000 -0.00008 -0.00008 0.01028 D5 -0.00052 0.00001 0.00000 0.00020 0.00020 -0.00032 D6 2.96423 0.00001 0.00000 0.00023 0.00023 2.96446 D7 -2.96449 0.00000 0.00000 0.00012 0.00012 -2.96437 D8 0.00027 -0.00001 0.00000 0.00014 0.00014 0.00041 D9 -0.60470 0.00000 0.00000 0.00012 0.00012 -0.60457 D10 2.95115 0.00000 0.00000 0.00008 0.00008 2.95123 D11 2.71590 0.00000 0.00000 0.00010 0.00010 2.71601 D12 -0.01144 0.00000 0.00000 0.00006 0.00006 -0.01137 D13 2.69486 0.00001 0.00000 0.00108 0.00108 2.69594 D14 -0.00135 0.00000 0.00000 0.00128 0.00128 -0.00008 D15 -0.00115 0.00000 0.00000 0.00059 0.00059 -0.00056 D16 -2.69737 0.00000 0.00000 0.00079 0.00079 -2.69658 D17 -1.04242 -0.00002 0.00000 -0.00026 -0.00026 -1.04269 D18 1.91937 -0.00001 0.00000 -0.00018 -0.00018 1.91918 D19 0.90614 0.00001 0.00000 -0.00086 -0.00086 0.90527 D20 3.03846 0.00001 0.00000 -0.00071 -0.00071 3.03775 D21 -1.23286 0.00001 0.00000 -0.00071 -0.00071 -1.23357 D22 -1.21439 0.00000 0.00000 -0.00086 -0.00086 -1.21525 D23 0.91793 0.00000 0.00000 -0.00071 -0.00071 0.91722 D24 2.92979 0.00001 0.00000 -0.00070 -0.00070 2.92909 D25 3.06101 0.00000 0.00000 -0.00087 -0.00087 3.06014 D26 -1.08986 0.00000 0.00000 -0.00071 -0.00071 -1.09057 D27 0.92201 0.00000 0.00000 -0.00071 -0.00071 0.92129 D28 1.04274 0.00000 0.00000 0.00011 0.00011 1.04284 D29 -1.91985 0.00000 0.00000 0.00009 0.00009 -1.91976 D30 -0.90254 -0.00001 0.00000 -0.00121 -0.00121 -0.90375 D31 1.23625 -0.00001 0.00000 -0.00138 -0.00138 1.23487 D32 -3.03499 -0.00001 0.00000 -0.00131 -0.00131 -3.03629 D33 1.21800 -0.00001 0.00000 -0.00117 -0.00117 1.21683 D34 -2.92639 -0.00001 0.00000 -0.00134 -0.00134 -2.92773 D35 -0.91444 -0.00001 0.00000 -0.00127 -0.00127 -0.91571 D36 -3.05725 -0.00001 0.00000 -0.00116 -0.00116 -3.05841 D37 -0.91846 -0.00001 0.00000 -0.00133 -0.00133 -0.91979 D38 1.09349 -0.00001 0.00000 -0.00125 -0.00125 1.09223 D39 -0.00220 0.00001 0.00000 0.00126 0.00126 -0.00093 D40 -1.78665 0.00000 0.00000 0.00093 0.00093 -1.78572 D41 1.80032 -0.00001 0.00000 0.00113 0.00113 1.80145 D42 -1.80387 0.00002 0.00000 0.00141 0.00141 -1.80246 D43 1.78330 0.00001 0.00000 0.00092 0.00092 1.78422 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.040858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503705 1.991237 1.058973 2 6 0 -1.866600 1.927682 1.278352 3 6 0 -2.616664 0.826320 0.857424 4 6 0 -2.021953 -0.237846 0.206644 5 6 0 -0.644470 -0.831370 1.703516 6 6 0 0.097297 0.258647 2.120963 7 1 0 -3.660117 0.740872 1.200838 8 1 0 -2.347525 2.667929 1.937752 9 1 0 1.128387 0.392503 1.761205 10 1 0 -0.132001 0.745112 3.080133 11 1 0 -1.463675 -1.211925 2.330645 12 1 0 -0.203430 -1.564085 1.011344 13 1 0 -0.051196 1.564822 0.150647 14 1 0 0.095831 2.771104 1.548690 15 1 0 -1.175813 -0.085945 -0.480837 16 1 0 -2.585982 -1.166725 0.043675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381900 0.000000 3 C 2.421207 1.397417 0.000000 4 C 2.828489 2.421199 1.381899 0.000000 5 C 2.898683 3.047414 2.711707 2.119046 0.000000 6 C 2.119173 2.711561 3.047026 2.898680 1.382975 7 H 3.398010 2.152029 1.101830 2.151719 3.437842 8 H 2.151705 1.101845 2.151991 3.397979 3.898763 9 H 2.390148 3.399980 3.876909 3.569124 2.155044 10 H 2.403348 2.766536 3.334753 3.577019 2.154761 11 H 3.577560 3.335686 2.766624 2.402475 1.099641 12 H 3.568297 3.876836 3.400210 2.390288 1.100223 13 H 1.100750 2.167735 2.761620 2.671448 2.916352 14 H 1.098845 2.153039 3.408469 3.916616 3.681010 15 H 2.671596 2.761634 2.167769 1.100753 2.368413 16 H 3.916558 3.408415 2.152988 1.098864 2.576238 6 7 8 9 10 6 C 0.000000 7 H 3.898376 0.000000 8 H 3.437348 2.445299 0.000000 9 H 1.100222 4.833750 4.158208 0.000000 10 H 1.099651 3.997421 3.148143 1.858085 0.000000 11 H 2.154805 3.148689 3.998602 3.101167 2.482958 12 H 2.155005 4.159017 4.833768 2.482794 3.101190 13 H 2.368604 3.847871 3.111867 2.315090 3.043081 14 H 2.576807 4.283688 2.476288 2.601745 2.549876 15 H 2.917005 3.111820 3.847896 3.250385 3.802724 16 H 3.680597 2.476231 4.283568 4.379228 4.347093 11 12 13 14 15 11 H 0.000000 12 H 1.858169 0.000000 13 H 3.802343 3.248697 0.000000 14 H 4.348336 4.378602 1.852366 0.000000 15 H 3.042224 2.314526 2.094890 3.728108 0.000000 16 H 2.547911 2.602082 3.727993 4.996367 1.852505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.384526 -1.413969 0.512199 2 6 0 -1.255850 -0.697938 -0.286387 3 6 0 -1.254821 0.699478 -0.286657 4 6 0 -0.382692 1.414520 0.511937 5 6 0 1.456645 0.690547 -0.251646 6 6 0 1.455492 -0.692427 -0.252396 7 1 0 -1.842706 1.223739 -1.057093 8 1 0 -1.844227 -1.221559 -1.056904 9 1 0 1.999455 -1.243246 0.529391 10 1 0 1.300934 -1.241741 -1.192396 11 1 0 1.303085 1.241215 -1.191004 12 1 0 2.001107 1.239547 0.531075 13 1 0 -0.089774 -1.047199 1.507313 14 1 0 -0.274161 -2.498037 0.370506 15 1 0 -0.088699 1.047691 1.507258 16 1 0 -0.270502 2.498329 0.369553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767479 3.8578985 2.4538631 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0005758373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788405 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427534 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070868 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025937 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037604 Diff=-0.107D-03 RMSDP= 0.154D-03. It= 7 PL= 0.593D-04 DiagD=F ESCF= 3.037509 Diff=-0.946D-04 RMSDP= 0.431D-04. It= 8 PL= 0.332D-04 DiagD=F ESCF= 3.037535 Diff= 0.252D-04 RMSDP= 0.326D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037529 Diff=-0.524D-05 RMSDP= 0.624D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037524 Diff=-0.513D-05 RMSDP= 0.413D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037534 Diff= 0.933D-05 RMSDP= 0.311D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037529 Diff=-0.479D-05 RMSDP= 0.658D-04. 3-point extrapolation. It= 13 PL= 0.263D-05 DiagD=F ESCF= 3.037515 Diff=-0.136D-04 RMSDP= 0.753D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037524 Diff= 0.848D-05 RMSDP= 0.551D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037523 Diff=-0.114D-05 RMSDP= 0.118D-04. It= 16 PL= 0.679D-06 DiagD=F ESCF= 3.037522 Diff=-0.435D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037522 Diff= 0.244D-06 RMSDP= 0.993D-06. It= 18 PL= 0.418D-06 DiagD=F ESCF= 3.037522 Diff= 0.149D-07 RMSDP= 0.683D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.037522 Diff=-0.232D-07 RMSDP= 0.517D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 3.037522 Diff=-0.132D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037522 Diff=-0.751D-09 RMSDP= 0.115D-05. It= 22 PL= 0.518D-06 DiagD=F ESCF= 3.037522 Diff=-0.258D-09 RMSDP= 0.442D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037522 Diff= 0.523D-09 RMSDP= 0.334D-06. It= 24 PL= 0.974D-07 DiagD=F ESCF= 3.037522 Diff=-0.549D-09 RMSDP= 0.894D-06. It= 25 PL= 0.393D-07 DiagD=F ESCF= 3.037522 Diff=-0.234D-08 RMSDP= 0.366D-07. Energy= 0.111629076306 NIter= 26. Dipole moment= 0.214803 -0.000129 0.049752 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005581 -0.000036108 -0.000000774 2 6 -0.000009988 -0.000024885 0.000061151 3 6 -0.000006055 0.000021297 -0.000003042 4 6 0.000028092 -0.000020544 0.000028779 5 6 -0.000041432 -0.000001263 -0.000039959 6 6 0.000024650 0.000050233 -0.000001455 7 1 0.000001476 -0.000003195 0.000004111 8 1 0.000000396 0.000008836 -0.000019370 9 1 0.000004520 -0.000018777 0.000005105 10 1 -0.000025474 0.000019175 -0.000045171 11 1 0.000003646 0.000021584 -0.000012687 12 1 0.000014398 -0.000010724 0.000024123 13 1 -0.000002619 -0.000001296 -0.000016068 14 1 0.000011521 -0.000003744 0.000035073 15 1 -0.000007929 0.000009367 -0.000014959 16 1 -0.000000782 -0.000009955 -0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061151 RMS 0.000021605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031193 RMS 0.000008802 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.06128 0.00178 0.00869 0.00948 0.01241 Eigenvalues --- 0.01526 0.02015 0.02054 0.02436 0.03038 Eigenvalues --- 0.03376 0.04010 0.04193 0.04514 0.05097 Eigenvalues --- 0.06104 0.06395 0.07084 0.07463 0.07917 Eigenvalues --- 0.08019 0.08366 0.08422 0.09141 0.11265 Eigenvalues --- 0.15682 0.16017 0.18755 0.33307 0.33782 Eigenvalues --- 0.34406 0.34734 0.35138 0.35496 0.35986 Eigenvalues --- 0.37112 0.37172 0.37851 0.40844 0.46990 Eigenvalues --- 0.55093 0.634911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09394 0.41601 0.17422 0.09730 -0.02173 R6 R7 R8 R9 R10 1 -0.01536 0.06826 0.00309 -0.05414 -0.08549 R11 R12 R13 R14 R15 1 0.00153 0.01016 0.38616 0.10354 0.22246 R16 R17 R18 R19 R20 1 -0.00855 -0.01792 -0.10819 -0.00463 -0.01704 R21 R22 R23 R24 R25 1 0.05905 0.10334 0.18635 -0.01563 -0.00406 R26 R27 A1 A2 A3 1 0.10000 0.03432 0.06766 0.01040 0.00653 A4 A5 A6 A7 A8 1 0.02624 0.01307 -0.03283 0.01605 -0.03370 A9 A10 A11 A12 A13 1 0.01881 0.04844 0.04989 -0.00535 0.04210 A14 A15 A16 A17 A18 1 0.04416 0.00220 0.05266 0.05075 0.00145 A19 A20 A21 A22 A23 1 -0.03836 -0.13901 -0.03529 -0.02177 -0.12617 A24 A25 A26 A27 A28 1 -0.09198 -0.02171 -0.12966 -0.06103 -0.00370 A29 A30 D1 D2 D3 1 -0.10192 -0.14776 -0.19242 -0.15357 0.04694 D4 D5 D6 D7 D8 1 0.08579 -0.00953 -0.00031 -0.05241 -0.04320 D9 D10 D11 D12 D13 1 0.19317 -0.06755 0.18906 -0.07165 0.24204 D14 D15 D16 D17 D18 1 -0.02553 0.01581 -0.25176 -0.01770 0.02115 D19 D20 D21 D22 D23 1 0.01253 0.02516 0.02312 -0.02809 -0.01546 D24 D25 D26 D27 D28 1 -0.01750 -0.00175 0.01088 0.00883 0.03994 D29 D30 D31 D32 D33 1 0.03584 0.01403 -0.00248 -0.00274 0.03870 D34 D35 D36 D37 D38 1 0.02218 0.02192 -0.00111 -0.01763 -0.01788 D39 D40 D41 D42 D43 1 -0.01931 0.08510 -0.18246 0.13762 -0.08861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02322 -0.09394 -0.00004 -0.06128 2 R2 -0.37385 0.41601 0.00001 0.00178 3 R3 -0.23187 0.17422 0.00000 0.00869 4 R4 -0.23858 0.09730 -0.00001 0.00948 5 R5 0.01156 -0.02173 0.00001 0.01241 6 R6 0.00975 -0.01536 -0.00001 0.01526 7 R7 -0.06872 0.06826 0.00000 0.02015 8 R8 0.01076 0.00309 -0.00001 0.02054 9 R9 -0.12470 -0.05414 -0.00001 0.02436 10 R10 0.00846 -0.08549 -0.00003 0.03038 11 R11 0.01076 0.00153 0.00000 0.03376 12 R12 -0.07374 0.01016 0.00000 0.04010 13 R13 -0.33834 0.38616 0.00000 0.04193 14 R14 -0.23941 0.10354 0.00000 0.04514 15 R15 -0.24936 0.22246 -0.00001 0.05097 16 R16 0.01036 -0.00855 0.00001 0.06104 17 R17 0.01238 -0.01792 -0.00001 0.06395 18 R18 0.00725 -0.10819 -0.00001 0.07084 19 R19 0.00935 -0.00463 0.00003 0.07463 20 R20 0.01302 -0.01704 0.00000 0.07917 21 R21 -0.11543 0.05905 0.00000 0.08019 22 R22 -0.15098 0.10334 -0.00001 0.08366 23 R23 -0.31135 0.18635 0.00001 0.08422 24 R24 0.00924 -0.01563 0.00002 0.09141 25 R25 0.01368 -0.00406 -0.00003 0.11265 26 R26 -0.15719 0.10000 0.00000 0.15682 27 R27 0.02536 0.03432 0.00000 0.16017 28 A1 -0.01033 0.06766 -0.00001 0.18755 29 A2 -0.01012 0.01040 0.00001 0.33307 30 A3 -0.01967 0.00653 0.00001 0.33782 31 A4 0.00921 0.02624 0.00000 0.34406 32 A5 -0.00474 0.01307 -0.00001 0.34734 33 A6 -0.00891 -0.03283 0.00001 0.35138 34 A7 0.01323 0.01605 0.00000 0.35496 35 A8 -0.00926 -0.03370 0.00001 0.35986 36 A9 -0.00757 0.01881 -0.00001 0.37112 37 A10 -0.00621 0.04844 -0.00001 0.37172 38 A11 -0.01413 0.04989 0.00003 0.37851 39 A12 -0.01938 -0.00535 0.00002 0.40844 40 A13 -0.01124 0.04210 -0.00001 0.46990 41 A14 -0.01788 0.04416 0.00001 0.55093 42 A15 -0.01772 0.00220 0.00002 0.63491 43 A16 -0.01475 0.05266 0.000001000.00000 44 A17 -0.00704 0.05075 0.000001000.00000 45 A18 -0.02645 0.00145 0.000001000.00000 46 A19 0.03244 -0.03836 0.000001000.00000 47 A20 0.09066 -0.13901 0.000001000.00000 48 A21 -0.02156 -0.03529 0.000001000.00000 49 A22 0.03041 -0.02177 0.000001000.00000 50 A23 0.07738 -0.12617 0.000001000.00000 51 A24 -0.00675 -0.09198 0.000001000.00000 52 A25 0.05087 -0.02171 0.000001000.00000 53 A26 0.03111 -0.12966 0.000001000.00000 54 A27 0.02440 -0.06103 0.000001000.00000 55 A28 0.01112 -0.00370 0.000001000.00000 56 A29 0.05194 -0.10192 0.000001000.00000 57 A30 0.04770 -0.14776 0.000001000.00000 58 D1 0.17381 -0.19242 0.000001000.00000 59 D2 0.14399 -0.15357 0.000001000.00000 60 D3 0.05638 0.04694 0.000001000.00000 61 D4 0.02656 0.08579 0.000001000.00000 62 D5 0.00819 -0.00953 0.000001000.00000 63 D6 -0.01592 -0.00031 0.000001000.00000 64 D7 0.03726 -0.05241 0.000001000.00000 65 D8 0.01316 -0.04320 0.000001000.00000 66 D9 -0.20371 0.19317 0.000001000.00000 67 D10 -0.08733 -0.06755 0.000001000.00000 68 D11 -0.17918 0.18906 0.000001000.00000 69 D12 -0.06279 -0.07165 0.000001000.00000 70 D13 -0.17036 0.24204 0.000001000.00000 71 D14 -0.04080 -0.02553 0.000001000.00000 72 D15 -0.04644 0.01581 0.000001000.00000 73 D16 0.08312 -0.25176 0.000001000.00000 74 D17 0.04810 -0.01770 0.000001000.00000 75 D18 0.01827 0.02115 0.000001000.00000 76 D19 -0.01382 0.01253 0.000001000.00000 77 D20 -0.00497 0.02516 0.000001000.00000 78 D21 -0.02993 0.02312 0.000001000.00000 79 D22 -0.02226 -0.02809 0.000001000.00000 80 D23 -0.01341 -0.01546 0.000001000.00000 81 D24 -0.03837 -0.01750 0.000001000.00000 82 D25 -0.02033 -0.00175 0.000001000.00000 83 D26 -0.01148 0.01088 0.000001000.00000 84 D27 -0.03644 0.00883 0.000001000.00000 85 D28 -0.09416 0.03994 0.000001000.00000 86 D29 -0.06963 0.03584 0.000001000.00000 87 D30 0.08039 0.01403 0.000001000.00000 88 D31 0.09452 -0.00248 0.000001000.00000 89 D32 0.07756 -0.00274 0.000001000.00000 90 D33 0.09047 0.03870 0.000001000.00000 91 D34 0.10460 0.02218 0.000001000.00000 92 D35 0.08764 0.02192 0.000001000.00000 93 D36 0.08700 -0.00111 0.000001000.00000 94 D37 0.10113 -0.01763 0.000001000.00000 95 D38 0.08417 -0.01788 0.000001000.00000 96 D39 -0.03690 -0.01931 0.000001000.00000 97 D40 -0.10229 0.08510 0.000001000.00000 98 D41 0.02726 -0.18246 0.000001000.00000 99 D42 -0.10496 0.13762 0.000001000.00000 100 D43 0.01895 -0.08861 0.000001000.00000 RFO step: Lambda0=2.113872779D-08 Lambda=-1.62819438D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055169 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 0.00002 0.00000 -0.00001 -0.00001 2.61140 R2 4.00466 -0.00002 0.00000 0.00006 0.00006 4.00471 R3 4.51672 0.00000 0.00000 0.00073 0.00073 4.51745 R4 4.54167 -0.00003 0.00000 -0.00100 -0.00100 4.54067 R5 2.08012 0.00001 0.00000 0.00000 0.00000 2.08012 R6 2.07652 0.00002 0.00000 0.00001 0.00001 2.07652 R7 2.64073 -0.00001 0.00000 0.00003 0.00003 2.64076 R8 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08217 R9 5.22800 -0.00002 0.00000 -0.00041 -0.00041 5.22759 R10 2.61141 0.00002 0.00000 -0.00002 -0.00002 2.61139 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 5.22816 -0.00001 0.00000 -0.00217 -0.00217 5.22599 R13 4.00442 -0.00001 0.00000 0.00022 0.00022 4.00464 R14 4.54002 -0.00001 0.00000 0.00000 0.00000 4.54002 R15 4.51699 0.00001 0.00000 0.00027 0.00027 4.51726 R16 2.08012 0.00000 0.00000 -0.00001 -0.00001 2.08012 R17 2.07655 0.00001 0.00000 0.00000 0.00000 2.07655 R18 2.61344 0.00001 0.00000 -0.00004 -0.00004 2.61340 R19 2.07802 -0.00001 0.00000 0.00000 0.00000 2.07802 R20 2.07912 -0.00001 0.00000 -0.00004 -0.00004 2.07908 R21 5.51111 0.00000 0.00000 0.00093 0.00093 5.51204 R22 4.47565 0.00000 0.00000 0.00077 0.00077 4.47643 R23 4.86838 0.00000 0.00000 0.00005 0.00005 4.86844 R24 2.07912 0.00000 0.00000 -0.00003 -0.00003 2.07909 R25 2.07804 -0.00001 0.00000 -0.00001 -0.00001 2.07803 R26 4.47601 0.00000 0.00000 0.00008 0.00008 4.47609 R27 5.51234 0.00001 0.00000 -0.00037 -0.00037 5.51197 A1 2.11604 0.00000 0.00000 0.00002 0.00002 2.11605 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.00248 0.00001 0.00000 0.00002 0.00002 2.00249 A4 2.11507 -0.00001 0.00000 -0.00001 -0.00001 2.11506 A5 2.08814 0.00000 0.00000 0.00001 0.00001 2.08816 A6 2.06631 0.00001 0.00000 0.00003 0.00003 2.06633 A7 2.11506 0.00000 0.00000 -0.00002 -0.00002 2.11504 A8 2.06639 0.00000 0.00000 0.00001 0.00001 2.06639 A9 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A10 2.11609 0.00000 0.00000 0.00004 0.00004 2.11612 A11 2.09428 0.00000 0.00000 0.00010 0.00010 2.09438 A12 2.00268 0.00000 0.00000 -0.00005 -0.00005 2.00262 A13 2.09462 0.00000 0.00000 -0.00014 -0.00014 2.09448 A14 2.09415 -0.00001 0.00000 0.00011 0.00011 2.09426 A15 2.01191 0.00000 0.00000 0.00010 0.00010 2.01201 A16 2.09422 -0.00001 0.00000 0.00002 0.00002 2.09424 A17 2.09453 0.00000 0.00000 -0.00006 -0.00006 2.09446 A18 2.01176 0.00001 0.00000 0.00011 0.00011 2.01187 A19 1.73407 0.00000 0.00000 0.00001 0.00001 1.73407 A20 1.55102 0.00001 0.00000 0.00002 0.00002 1.55104 A21 1.77437 -0.00002 0.00000 -0.00011 -0.00011 1.77426 A22 1.73431 0.00000 0.00000 -0.00040 -0.00040 1.73390 A23 1.55094 0.00001 0.00000 0.00031 0.00031 1.55125 A24 1.77385 0.00000 0.00000 -0.00009 -0.00009 1.77376 A25 1.91891 0.00000 0.00000 -0.00008 -0.00008 1.91883 A26 1.58632 0.00000 0.00000 -0.00011 -0.00011 1.58621 A27 1.57351 0.00001 0.00000 0.00005 0.00005 1.57355 A28 1.91879 0.00000 0.00000 0.00005 0.00005 1.91884 A29 1.57325 0.00001 0.00000 0.00037 0.00037 1.57362 A30 1.58709 0.00000 0.00000 -0.00057 -0.00057 1.58652 D1 0.60467 0.00000 0.00000 -0.00001 -0.00001 0.60465 D2 -2.71665 0.00001 0.00000 0.00018 0.00018 -2.71647 D3 -2.95159 0.00001 0.00000 0.00009 0.00009 -2.95151 D4 0.01028 0.00002 0.00000 0.00028 0.00028 0.01056 D5 -0.00032 0.00001 0.00000 0.00005 0.00005 -0.00027 D6 2.96446 0.00000 0.00000 -0.00003 -0.00003 2.96443 D7 -2.96437 0.00000 0.00000 -0.00014 -0.00014 -2.96452 D8 0.00041 -0.00001 0.00000 -0.00022 -0.00022 0.00018 D9 -0.60457 -0.00001 0.00000 0.00020 0.00020 -0.60437 D10 2.95123 0.00000 0.00000 -0.00001 -0.00001 2.95122 D11 2.71601 0.00000 0.00000 0.00028 0.00028 2.71629 D12 -0.01137 0.00000 0.00000 0.00007 0.00007 -0.01131 D13 2.69594 -0.00001 0.00000 0.00094 0.00094 2.69688 D14 -0.00008 0.00000 0.00000 0.00074 0.00074 0.00066 D15 -0.00056 0.00000 0.00000 0.00074 0.00074 0.00018 D16 -2.69658 0.00001 0.00000 0.00054 0.00054 -2.69605 D17 -1.04269 -0.00001 0.00000 -0.00004 -0.00004 -1.04273 D18 1.91918 0.00000 0.00000 0.00015 0.00015 1.91933 D19 0.90527 0.00000 0.00000 -0.00088 -0.00088 0.90440 D20 3.03775 0.00000 0.00000 -0.00068 -0.00068 3.03707 D21 -1.23357 0.00001 0.00000 -0.00057 -0.00057 -1.23414 D22 -1.21525 0.00000 0.00000 -0.00090 -0.00090 -1.21615 D23 0.91722 0.00000 0.00000 -0.00070 -0.00070 0.91652 D24 2.92909 0.00001 0.00000 -0.00059 -0.00059 2.92850 D25 3.06014 0.00000 0.00000 -0.00091 -0.00091 3.05923 D26 -1.09057 -0.00001 0.00000 -0.00071 -0.00071 -1.09128 D27 0.92129 0.00000 0.00000 -0.00060 -0.00060 0.92069 D28 1.04284 0.00000 0.00000 0.00033 0.00033 1.04317 D29 -1.91976 0.00000 0.00000 0.00041 0.00041 -1.91935 D30 -0.90375 0.00000 0.00000 -0.00116 -0.00116 -0.90491 D31 1.23487 -0.00001 0.00000 -0.00138 -0.00138 1.23349 D32 -3.03629 0.00000 0.00000 -0.00129 -0.00129 -3.03758 D33 1.21683 -0.00001 0.00000 -0.00110 -0.00110 1.21573 D34 -2.92773 -0.00001 0.00000 -0.00132 -0.00132 -2.92905 D35 -0.91571 0.00000 0.00000 -0.00122 -0.00122 -0.91693 D36 -3.05841 0.00000 0.00000 -0.00109 -0.00109 -3.05950 D37 -0.91979 -0.00001 0.00000 -0.00131 -0.00131 -0.92110 D38 1.09223 0.00000 0.00000 -0.00122 -0.00122 1.09102 D39 -0.00093 0.00000 0.00000 0.00119 0.00119 0.00026 D40 -1.78572 -0.00001 0.00000 0.00068 0.00068 -1.78504 D41 1.80145 0.00000 0.00000 0.00048 0.00048 1.80192 D42 -1.80246 0.00000 0.00000 0.00146 0.00146 -1.80100 D43 1.78422 0.00002 0.00000 0.00125 0.00125 1.78548 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002358 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-7.083870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503827 1.991338 1.059113 2 6 0 -1.866685 1.927487 1.278585 3 6 0 -2.616590 0.826105 0.857383 4 6 0 -2.021711 -0.237766 0.206299 5 6 0 -0.644749 -0.831283 1.703821 6 6 0 0.097587 0.258564 2.120628 7 1 0 -3.659993 0.740346 1.200873 8 1 0 -2.347722 2.667557 1.938089 9 1 0 1.128570 0.391941 1.760432 10 1 0 -0.131315 0.745478 3.079659 11 1 0 -1.464386 -1.210677 2.331084 12 1 0 -0.204141 -1.564800 1.012257 13 1 0 -0.051298 1.565262 0.150637 14 1 0 0.095630 2.771115 1.549078 15 1 0 -1.175498 -0.085584 -0.481027 16 1 0 -2.585486 -1.166751 0.043054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.421204 1.397430 0.000000 4 C 2.828457 2.421188 1.381888 0.000000 5 C 2.898741 3.047092 2.711375 2.119165 0.000000 6 C 2.119202 2.711587 3.047072 2.898693 1.382953 7 H 3.398008 2.152045 1.101830 2.151709 3.437248 8 H 2.151701 1.101838 2.152014 3.397983 3.898318 9 H 2.390532 3.400240 3.876883 3.568772 2.155027 10 H 2.402818 2.766319 3.334907 3.577229 2.154698 11 H 3.576798 3.334318 2.765475 2.402474 1.099638 12 H 3.569051 3.876990 3.400048 2.390429 1.100201 13 H 1.100751 2.167741 2.761624 2.671429 2.916846 14 H 1.098848 2.153034 3.408467 3.916574 3.680948 15 H 2.671475 2.761599 2.167779 1.100751 2.368822 16 H 3.916530 3.408448 2.153038 1.098865 2.576266 6 7 8 9 10 6 C 0.000000 7 H 3.898394 0.000000 8 H 3.437457 2.445340 0.000000 9 H 1.100207 4.833718 4.158678 0.000000 10 H 1.099647 3.997678 3.148020 1.858134 0.000000 11 H 2.154698 3.147151 3.996928 3.101202 2.482738 12 H 2.155036 4.158388 4.833731 2.482885 3.101103 13 H 2.368647 3.847877 3.111849 2.315213 3.042633 14 H 2.576739 4.283687 2.476293 2.602327 2.548997 15 H 2.916811 3.111859 3.847859 3.249753 3.802560 16 H 3.680587 2.476314 4.283644 4.378712 4.347476 11 12 13 14 15 11 H 0.000000 12 H 1.858205 0.000000 13 H 3.802237 3.250082 0.000000 14 H 4.347396 4.379292 1.852379 0.000000 15 H 3.042574 2.315494 2.094783 3.727978 0.000000 16 H 2.548309 2.601654 3.727945 4.996326 1.852471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383943 1.414205 0.512092 2 6 0 1.255396 0.698463 -0.286601 3 6 0 1.255024 -0.698968 -0.286627 4 6 0 0.383399 -1.414252 0.512280 5 6 0 -1.456120 -0.691235 -0.252099 6 6 0 -1.455962 0.691718 -0.251962 7 1 0 1.842926 -1.223091 -1.057143 8 1 0 1.843459 1.222248 -1.057235 9 1 0 -2.000285 1.241659 0.530172 10 1 0 -1.301631 1.241682 -1.191613 11 1 0 -1.301294 -1.241056 -1.191743 12 1 0 -2.000695 -1.241226 0.529816 13 1 0 0.089606 1.047469 1.507342 14 1 0 0.272962 2.498186 0.370193 15 1 0 0.089282 -1.047314 1.507520 16 1 0 0.271593 -2.498140 0.370193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766077 3.8580749 2.4540235 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0017593739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.619345 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.905917 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.995022 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.595D-02 DiagD=F ESCF= -0.980081 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114967 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050117 Diff=-0.649D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036569 Diff=-0.135D-01 RMSDP= 0.550D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038942 Diff= 0.237D-02 RMSDP= 0.371D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038299 Diff=-0.643D-03 RMSDP= 0.663D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036904 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037574 Diff= 0.670D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037549 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037503 Diff=-0.461D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037523 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.615D-05 DiagD=F ESCF= 3.037523 Diff= 0.774D-06 RMSDP= 0.603D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037511 Diff=-0.126D-04 RMSDP= 0.324D-05. It= 17 PL= 0.535D-05 DiagD=F ESCF= 3.037520 Diff= 0.940D-05 RMSDP= 0.534D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037520 Diff=-0.125D-06 RMSDP= 0.647D-05. It= 19 PL= 0.890D-06 DiagD=F ESCF= 3.037520 Diff=-0.146D-06 RMSDP= 0.217D-05. It= 20 PL= 0.538D-06 DiagD=F ESCF= 3.037520 Diff= 0.316D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.369D-06 DiagD=F ESCF= 3.037520 Diff=-0.922D-08 RMSDP= 0.305D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037520 Diff=-0.729D-08 RMSDP= 0.152D-05. It= 23 PL= 0.532D-06 DiagD=F ESCF= 3.037520 Diff= 0.140D-07 RMSDP= 0.133D-05. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037520 Diff=-0.808D-08 RMSDP= 0.300D-05. It= 25 PL= 0.258D-06 DiagD=F ESCF= 3.037520 Diff=-0.266D-07 RMSDP= 0.346D-06. It= 26 PL= 0.125D-06 DiagD=F ESCF= 3.037520 Diff= 0.168D-07 RMSDP= 0.141D-06. It= 27 PL= 0.404D-07 DiagD=F ESCF= 3.037520 Diff=-0.102D-09 RMSDP= 0.150D-06. It= 28 PL= 0.236D-07 DiagD=F ESCF= 3.037520 Diff=-0.954D-10 RMSDP= 0.566D-07. Energy= 0.111628988099 NIter= 29. Dipole moment= -0.214706 -0.000067 0.049785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005140 -0.000014113 -0.000014212 2 6 0.000003684 -0.000008430 0.000042173 3 6 -0.000008819 0.000005665 -0.000015223 4 6 0.000012206 -0.000015489 0.000025074 5 6 -0.000027755 0.000006229 -0.000023215 6 6 0.000014201 0.000026705 0.000010908 7 1 0.000000794 -0.000000663 0.000001610 8 1 -0.000000104 0.000004923 -0.000010094 9 1 0.000006619 -0.000011756 0.000004143 10 1 -0.000014298 0.000018437 -0.000033555 11 1 0.000007162 0.000001907 -0.000010449 12 1 0.000009320 -0.000007202 0.000007488 13 1 -0.000001280 -0.000004929 -0.000009475 14 1 0.000010457 -0.000001731 0.000029615 15 1 0.000000035 0.000004897 -0.000001888 16 1 -0.000007082 -0.000004450 -0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042173 RMS 0.000014143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020766 RMS 0.000005725 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.06091 0.00192 0.00856 0.00887 0.01218 Eigenvalues --- 0.01534 0.01944 0.02015 0.02351 0.02801 Eigenvalues --- 0.03370 0.04002 0.04189 0.04483 0.05097 Eigenvalues --- 0.06075 0.06379 0.06965 0.07425 0.07906 Eigenvalues --- 0.08023 0.08346 0.08415 0.09109 0.11219 Eigenvalues --- 0.15682 0.16016 0.18742 0.33310 0.33781 Eigenvalues --- 0.34404 0.34732 0.35131 0.35496 0.35982 Eigenvalues --- 0.37112 0.37173 0.37834 0.40868 0.47016 Eigenvalues --- 0.55237 0.635871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.09431 0.42020 0.17213 0.10796 -0.02135 R6 R7 R8 R9 R10 1 -0.01397 0.06953 0.00307 -0.03891 -0.08590 R11 R12 R13 R14 R15 1 0.00175 0.03875 0.38449 0.11012 0.21886 R16 R17 R18 R19 R20 1 -0.00837 -0.01757 -0.10987 -0.00549 -0.01683 R21 R22 R23 R24 R25 1 0.05593 0.08682 0.19219 -0.01541 -0.00483 R26 R27 A1 A2 A3 1 0.09866 0.02225 0.06859 0.00834 0.00865 A4 A5 A6 A7 A8 1 0.02725 0.01268 -0.03330 0.01631 -0.03438 A9 A10 A11 A12 A13 1 0.01891 0.04634 0.04995 -0.00388 0.04533 A14 A15 A16 A17 A18 1 0.04084 0.00023 0.05003 0.05373 0.00052 A19 A20 A21 A22 A23 1 -0.03750 -0.14182 -0.03571 -0.01707 -0.13432 A24 A25 A26 A27 A28 1 -0.08771 -0.02073 -0.12503 -0.06223 -0.00345 A29 A30 D1 D2 D3 1 -0.10515 -0.14373 -0.19283 -0.15298 0.04985 D4 D5 D6 D7 D8 1 0.08971 -0.00788 -0.00063 -0.05176 -0.04452 D9 D10 D11 D12 D13 1 0.19593 -0.06367 0.19391 -0.06569 0.23361 D14 D15 D16 D17 D18 1 -0.03236 0.01303 -0.25295 -0.01550 0.02436 D19 D20 D21 D22 D23 1 0.01434 0.02275 0.01978 -0.02677 -0.01836 D24 D25 D26 D27 D28 1 -0.02133 -0.00198 0.00643 0.00346 0.03547 D29 D30 D31 D32 D33 1 0.03345 0.02124 0.01057 0.00836 0.04269 D34 D35 D36 D37 D38 1 0.03202 0.02981 0.00289 -0.00778 -0.00999 D39 D40 D41 D42 D43 1 -0.02477 0.08484 -0.18114 0.12400 -0.09658 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02323 -0.09431 -0.00002 -0.06091 2 R2 -0.37398 0.42020 0.00000 0.00192 3 R3 -0.23184 0.17213 -0.00001 0.00856 4 R4 -0.23887 0.10796 0.00000 0.00887 5 R5 0.01157 -0.02135 0.00000 0.01218 6 R6 0.00976 -0.01397 0.00000 0.01534 7 R7 -0.06876 0.06953 -0.00001 0.01944 8 R8 0.01077 0.00307 0.00000 0.02015 9 R9 -0.12484 -0.03891 0.00000 0.02351 10 R10 0.00844 -0.08590 -0.00001 0.02801 11 R11 0.01076 0.00175 0.00000 0.03370 12 R12 -0.07422 0.03875 0.00000 0.04002 13 R13 -0.33841 0.38449 0.00001 0.04189 14 R14 -0.23948 0.11012 0.00000 0.04483 15 R15 -0.24945 0.21886 -0.00001 0.05097 16 R16 0.01038 -0.00837 0.00001 0.06075 17 R17 0.01239 -0.01757 -0.00001 0.06379 18 R18 0.00724 -0.10987 0.00000 0.06965 19 R19 0.00936 -0.00549 0.00002 0.07425 20 R20 0.01303 -0.01683 0.00000 0.07906 21 R21 -0.11529 0.05593 -0.00001 0.08023 22 R22 -0.15090 0.08682 -0.00001 0.08346 23 R23 -0.31147 0.19219 0.00000 0.08415 24 R24 0.00924 -0.01541 0.00002 0.09109 25 R25 0.01368 -0.00483 -0.00002 0.11219 26 R26 -0.15725 0.09866 0.00000 0.15682 27 R27 0.02527 0.02225 0.00000 0.16016 28 A1 -0.01031 0.06859 0.00000 0.18742 29 A2 -0.01014 0.00834 0.00000 0.33310 30 A3 -0.01967 0.00865 0.00000 0.33781 31 A4 0.00924 0.02725 0.00000 0.34404 32 A5 -0.00474 0.01268 -0.00001 0.34732 33 A6 -0.00892 -0.03330 0.00001 0.35131 34 A7 0.01321 0.01631 0.00000 0.35496 35 A8 -0.00926 -0.03438 0.00000 0.35982 36 A9 -0.00756 0.01891 0.00000 0.37112 37 A10 -0.00620 0.04634 0.00000 0.37173 38 A11 -0.01410 0.04995 0.00002 0.37834 39 A12 -0.01939 -0.00388 0.00001 0.40868 40 A13 -0.01125 0.04533 0.00001 0.47016 41 A14 -0.01786 0.04084 0.00000 0.55237 42 A15 -0.01771 0.00023 0.00001 0.63587 43 A16 -0.01478 0.05003 0.000001000.00000 44 A17 -0.00702 0.05373 0.000001000.00000 45 A18 -0.02644 0.00052 0.000001000.00000 46 A19 0.03245 -0.03750 0.000001000.00000 47 A20 0.09069 -0.14182 0.000001000.00000 48 A21 -0.02160 -0.03571 0.000001000.00000 49 A22 0.03035 -0.01707 0.000001000.00000 50 A23 0.07747 -0.13432 0.000001000.00000 51 A24 -0.00678 -0.08771 0.000001000.00000 52 A25 0.05090 -0.02073 0.000001000.00000 53 A26 0.03110 -0.12503 0.000001000.00000 54 A27 0.02439 -0.06223 0.000001000.00000 55 A28 0.01114 -0.00345 0.000001000.00000 56 A29 0.05204 -0.10515 0.000001000.00000 57 A30 0.04759 -0.14373 0.000001000.00000 58 D1 0.17386 -0.19283 0.000001000.00000 59 D2 0.14405 -0.15298 0.000001000.00000 60 D3 0.05642 0.04985 0.000001000.00000 61 D4 0.02660 0.08971 0.000001000.00000 62 D5 0.00820 -0.00788 0.000001000.00000 63 D6 -0.01594 -0.00063 0.000001000.00000 64 D7 0.03726 -0.05176 0.000001000.00000 65 D8 0.01312 -0.04452 0.000001000.00000 66 D9 -0.20370 0.19593 0.000001000.00000 67 D10 -0.08732 -0.06367 0.000001000.00000 68 D11 -0.17913 0.19391 0.000001000.00000 69 D12 -0.06275 -0.06569 0.000001000.00000 70 D13 -0.17019 0.23361 0.000001000.00000 71 D14 -0.04063 -0.03236 0.000001000.00000 72 D15 -0.04628 0.01303 0.000001000.00000 73 D16 0.08329 -0.25295 0.000001000.00000 74 D17 0.04809 -0.01550 0.000001000.00000 75 D18 0.01828 0.02436 0.000001000.00000 76 D19 -0.01396 0.01434 0.000001000.00000 77 D20 -0.00506 0.02275 0.000001000.00000 78 D21 -0.03003 0.01978 0.000001000.00000 79 D22 -0.02243 -0.02677 0.000001000.00000 80 D23 -0.01353 -0.01836 0.000001000.00000 81 D24 -0.03850 -0.02133 0.000001000.00000 82 D25 -0.02050 -0.00198 0.000001000.00000 83 D26 -0.01160 0.00643 0.000001000.00000 84 D27 -0.03657 0.00346 0.000001000.00000 85 D28 -0.09408 0.03547 0.000001000.00000 86 D29 -0.06952 0.03345 0.000001000.00000 87 D30 0.08015 0.02124 0.000001000.00000 88 D31 0.09426 0.01057 0.000001000.00000 89 D32 0.07731 0.00836 0.000001000.00000 90 D33 0.09024 0.04269 0.000001000.00000 91 D34 0.10434 0.03202 0.000001000.00000 92 D35 0.08740 0.02981 0.000001000.00000 93 D36 0.08677 0.00289 0.000001000.00000 94 D37 0.10087 -0.00778 0.000001000.00000 95 D38 0.08393 -0.00999 0.000001000.00000 96 D39 -0.03662 -0.02477 0.000001000.00000 97 D40 -0.10215 0.08484 0.000001000.00000 98 D41 0.02741 -0.18114 0.000001000.00000 99 D42 -0.10467 0.12400 0.000001000.00000 100 D43 0.01925 -0.09658 0.000001000.00000 RFO step: Lambda0=4.360290660D-09 Lambda=-4.11291919D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013006 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.00001 0.00000 -0.00001 -0.00001 2.61139 R2 4.00471 -0.00001 0.00000 -0.00003 -0.00003 4.00468 R3 4.51745 0.00000 0.00000 0.00031 0.00031 4.51776 R4 4.54067 -0.00002 0.00000 -0.00056 -0.00056 4.54011 R5 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 R6 2.07652 0.00002 0.00000 0.00003 0.00003 2.07655 R7 2.64076 0.00001 0.00000 0.00004 0.00004 2.64080 R8 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R9 5.22759 -0.00001 0.00000 -0.00059 -0.00059 5.22700 R10 2.61139 0.00001 0.00000 -0.00002 -0.00002 2.61137 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 5.22599 0.00000 0.00000 -0.00060 -0.00060 5.22539 R13 4.00464 -0.00001 0.00000 0.00013 0.00013 4.00477 R14 4.54002 -0.00001 0.00000 -0.00012 -0.00012 4.53989 R15 4.51726 0.00000 0.00000 0.00029 0.00029 4.51755 R16 2.08012 0.00000 0.00000 0.00000 0.00000 2.08011 R17 2.07655 0.00001 0.00000 0.00000 0.00000 2.07656 R18 2.61340 0.00001 0.00000 0.00000 0.00000 2.61340 R19 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07800 R20 2.07908 0.00000 0.00000 0.00000 0.00000 2.07908 R21 5.51204 0.00000 0.00000 0.00019 0.00019 5.51223 R22 4.47643 0.00000 0.00000 0.00022 0.00022 4.47665 R23 4.86844 0.00000 0.00000 0.00008 0.00008 4.86852 R24 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R25 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R26 4.47609 0.00000 0.00000 0.00004 0.00004 4.47614 R27 5.51197 0.00000 0.00000 0.00001 0.00001 5.51199 A1 2.11605 0.00000 0.00000 0.00000 0.00000 2.11606 A2 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A3 2.00249 0.00000 0.00000 0.00005 0.00005 2.00254 A4 2.11506 -0.00001 0.00000 0.00000 0.00000 2.11506 A5 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A6 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A7 2.11504 0.00000 0.00000 0.00001 0.00001 2.11505 A8 2.06639 0.00000 0.00000 -0.00001 -0.00001 2.06638 A9 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A10 2.11612 0.00000 0.00000 -0.00001 -0.00001 2.11611 A11 2.09438 0.00000 0.00000 0.00003 0.00003 2.09441 A12 2.00262 0.00000 0.00000 0.00001 0.00001 2.00263 A13 2.09448 0.00000 0.00000 0.00000 0.00000 2.09447 A14 2.09426 0.00000 0.00000 0.00002 0.00002 2.09428 A15 2.01201 0.00000 0.00000 0.00001 0.00001 2.01202 A16 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09423 A17 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 A18 2.01187 0.00000 0.00000 0.00004 0.00004 2.01191 A19 1.73407 0.00000 0.00000 -0.00003 -0.00003 1.73404 A20 1.55104 0.00000 0.00000 0.00004 0.00004 1.55107 A21 1.77426 -0.00002 0.00000 -0.00012 -0.00012 1.77415 A22 1.73390 0.00000 0.00000 -0.00011 -0.00011 1.73380 A23 1.55125 0.00000 0.00000 0.00006 0.00006 1.55131 A24 1.77376 0.00000 0.00000 -0.00002 -0.00002 1.77373 A25 1.91883 0.00000 0.00000 -0.00002 -0.00002 1.91881 A26 1.58621 0.00000 0.00000 -0.00013 -0.00013 1.58608 A27 1.57355 0.00001 0.00000 0.00010 0.00010 1.57365 A28 1.91884 0.00000 0.00000 0.00002 0.00002 1.91886 A29 1.57362 0.00001 0.00000 0.00018 0.00018 1.57380 A30 1.58652 0.00000 0.00000 -0.00028 -0.00028 1.58624 D1 0.60465 0.00000 0.00000 -0.00006 -0.00006 0.60459 D2 -2.71647 0.00000 0.00000 0.00006 0.00006 -2.71641 D3 -2.95151 0.00001 0.00000 0.00008 0.00008 -2.95143 D4 0.01056 0.00002 0.00000 0.00020 0.00020 0.01076 D5 -0.00027 0.00001 0.00000 0.00007 0.00007 -0.00020 D6 2.96443 0.00000 0.00000 0.00001 0.00001 2.96444 D7 -2.96452 0.00000 0.00000 -0.00005 -0.00005 -2.96456 D8 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D9 -0.60437 -0.00001 0.00000 0.00002 0.00002 -0.60435 D10 2.95122 0.00000 0.00000 -0.00007 -0.00007 2.95115 D11 2.71629 0.00000 0.00000 0.00008 0.00008 2.71637 D12 -0.01131 0.00000 0.00000 -0.00001 -0.00001 -0.01131 D13 2.69688 -0.00001 0.00000 0.00014 0.00014 2.69703 D14 0.00066 -0.00001 0.00000 0.00004 0.00004 0.00070 D15 0.00018 0.00000 0.00000 0.00008 0.00008 0.00026 D16 -2.69605 0.00000 0.00000 -0.00002 -0.00002 -2.69606 D17 -1.04273 -0.00001 0.00000 -0.00009 -0.00009 -1.04281 D18 1.91933 0.00000 0.00000 0.00004 0.00004 1.91937 D19 0.90440 0.00000 0.00000 -0.00013 -0.00013 0.90427 D20 3.03707 0.00000 0.00000 -0.00006 -0.00006 3.03701 D21 -1.23414 0.00000 0.00000 -0.00002 -0.00002 -1.23416 D22 -1.21615 0.00000 0.00000 -0.00014 -0.00014 -1.21629 D23 0.91652 0.00000 0.00000 -0.00006 -0.00006 0.91646 D24 2.92850 0.00000 0.00000 -0.00002 -0.00002 2.92847 D25 3.05923 0.00000 0.00000 -0.00019 -0.00019 3.05904 D26 -1.09128 0.00000 0.00000 -0.00011 -0.00011 -1.09140 D27 0.92069 0.00000 0.00000 -0.00007 -0.00007 0.92062 D28 1.04317 0.00000 0.00000 0.00002 0.00002 1.04319 D29 -1.91935 0.00000 0.00000 0.00008 0.00008 -1.91927 D30 -0.90491 0.00000 0.00000 -0.00020 -0.00020 -0.90511 D31 1.23349 0.00000 0.00000 -0.00026 -0.00026 1.23323 D32 -3.03758 0.00000 0.00000 -0.00025 -0.00025 -3.03783 D33 1.21573 0.00000 0.00000 -0.00021 -0.00021 1.21552 D34 -2.92905 0.00000 0.00000 -0.00027 -0.00027 -2.92932 D35 -0.91693 0.00000 0.00000 -0.00026 -0.00026 -0.91720 D36 -3.05950 0.00000 0.00000 -0.00019 -0.00019 -3.05969 D37 -0.92110 0.00000 0.00000 -0.00025 -0.00025 -0.92135 D38 1.09102 0.00000 0.00000 -0.00024 -0.00024 1.09077 D39 0.00026 0.00000 0.00000 0.00021 0.00021 0.00047 D40 -1.78504 0.00000 0.00000 -0.00003 -0.00003 -1.78507 D41 1.80192 0.00000 0.00000 -0.00013 -0.00013 1.80179 D42 -1.80100 0.00000 0.00000 0.00038 0.00038 -1.80062 D43 1.78548 0.00001 0.00000 0.00032 0.00032 1.78580 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.838436D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 1.3552 1.5424 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1192 2.8933 1.5391 -DE/DX = 0.0 ! ! R3 R(1,9) 2.3905 2.9042 2.1381 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4028 2.9249 2.1678 -DE/DX = 0.0 ! ! R5 R(1,13) 1.1008 1.07 1.07 -DE/DX = 0.0 ! ! R6 R(1,14) 1.0988 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3974 1.54 1.3612 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1018 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(2,10) 2.7663 3.0567 2.8371 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3819 1.3552 1.5424 -DE/DX = 0.0 ! ! R11 R(3,7) 1.1018 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(3,11) 2.7655 3.1403 3.456 -DE/DX = 0.0 ! ! R13 R(4,5) 2.1192 2.8234 1.5391 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4025 2.8957 2.1381 -DE/DX = 0.0 ! ! R15 R(4,12) 2.3904 2.9323 2.1678 -DE/DX = 0.0 ! ! R16 R(4,15) 1.1008 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(4,16) 1.0989 1.07 1.07 -DE/DX = 0.0 ! ! R18 R(5,6) 1.383 1.3552 1.5315 -DE/DX = 0.0 ! ! R19 R(5,11) 1.0996 1.07 1.07 -DE/DX = 0.0 ! ! R20 R(5,12) 1.1002 1.07 1.07 -DE/DX = 0.0 ! ! R21 R(5,13) 2.9168 3.1789 2.7237 -DE/DX = 0.0 ! ! R22 R(5,15) 2.3688 2.6578 2.1478 -DE/DX = 0.0 ! ! R23 R(5,16) 2.5763 3.2298 2.135 -DE/DX = 0.0 ! ! R24 R(6,9) 1.1002 1.07 1.07 -DE/DX = 0.0 ! ! R25 R(6,10) 1.0996 1.07 1.07 -DE/DX = 0.0 ! ! R26 R(6,13) 2.3686 2.6856 2.135 -DE/DX = 0.0 ! ! R27 R(6,15) 2.9168 3.0192 3.417 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.241 120.0 108.0407 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.9995 120.0 109.9311 -DE/DX = 0.0 ! ! A3 A(13,1,14) 114.7344 120.0 109.7095 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1839 120.0 121.3404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6427 120.0 119.3141 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3921 120.0 119.3407 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1828 120.0 121.3404 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.3955 120.0 119.3407 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.6444 120.0 119.3141 -DE/DX = 0.0 ! ! A10 A(3,4,15) 121.245 120.0 109.9311 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.9989 120.0 108.0407 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.742 120.0 109.7095 -DE/DX = 0.0 ! ! A13 A(6,5,11) 120.0046 120.0 110.6053 -DE/DX = 0.0 ! ! A14 A(6,5,12) 119.9925 120.0 109.224 -DE/DX = 0.0 ! ! A15 A(11,5,12) 115.2797 120.0 109.2587 -DE/DX = 0.0 ! ! A16 A(5,6,9) 119.9912 120.0 110.6053 -DE/DX = 0.0 ! ! A17 A(5,6,10) 120.004 120.0 109.224 -DE/DX = 0.0 ! ! A18 A(9,6,10) 115.2715 120.0 109.2587 -DE/DX = 0.0 ! ! A19 A(2,1,6) 99.355 92.977 111.1446 -DE/DX = 0.0 ! ! A20 A(6,1,13) 88.8678 68.1566 108.4878 -DE/DX = 0.0 ! ! A21 A(6,1,14) 101.6579 108.6713 109.493 -DE/DX = 0.0 ! ! A22 A(3,4,5) 99.3454 97.0117 111.1446 -DE/DX = 0.0 ! ! A23 A(5,4,15) 88.88 70.141 109.493 -DE/DX = 0.0 ! ! A24 A(5,4,16) 101.6288 102.5702 108.4878 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9406 101.9313 107.919 -DE/DX = 0.0 ! ! A26 A(4,5,11) 90.8829 83.0476 108.7311 -DE/DX = 0.0 ! ! A27 A(4,5,12) 90.1579 85.0843 111.0969 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9414 109.2675 107.919 -DE/DX = 0.0 ! ! A29 A(1,6,9) 90.1618 79.9388 108.7311 -DE/DX = 0.0 ! ! A30 A(1,6,10) 90.9011 81.0671 111.0969 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 34.6441 0.0 92.1801 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) -155.6422 -179.9998 -87.0182 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -169.1088 179.9999 -148.1243 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 0.6049 0.0001 32.6774 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0155 0.0001 13.2219 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 169.8493 -180.0 -167.58 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -169.8543 179.9999 -167.58 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) 0.0105 -0.0002 11.6181 -DE/DX = 0.0 ! ! D9 D(2,3,4,15) -34.628 -0.0001 -148.1243 -DE/DX = 0.0 ! ! D10 D(2,3,4,16) 169.0923 180.0 92.1801 -DE/DX = 0.0 ! ! D11 D(7,3,4,15) 155.6319 180.0 32.6774 -DE/DX = 0.0 ! ! D12 D(7,3,4,16) -0.6478 0.0001 -87.0182 -DE/DX = 0.0 ! ! D13 D(11,5,6,9) 154.5201 180.0 53.4676 -DE/DX = 0.0 ! ! D14 D(11,5,6,10) 0.038 0.0 -66.8169 -DE/DX = 0.0 ! ! D15 D(12,5,6,9) 0.01 0.0001 -66.8169 -DE/DX = 0.0 ! ! D16 D(12,5,6,10) -154.4721 -179.9998 172.8986 -DE/DX = 0.0 ! ! D17 D(6,1,2,3) -59.7439 -66.4101 -26.7371 -DE/DX = 0.0 ! ! D18 D(6,1,2,8) 109.9697 113.59 154.0646 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) 51.8181 58.792 53.7655 -DE/DX = 0.0 ! ! D20 D(2,1,6,9) 174.0113 177.2112 173.7788 -DE/DX = 0.0 ! ! D21 D(2,1,6,10) -70.711 -59.9735 -65.948 -DE/DX = 0.0 ! ! D22 D(13,1,6,5) -69.6805 -62.4434 -64.8831 -DE/DX = 0.0 ! ! D23 D(13,1,6,9) 52.5127 55.9758 55.1303 -DE/DX = 0.0 ! ! D24 D(13,1,6,10) 167.7905 178.7911 175.4035 -DE/DX = 0.0 ! ! D25 D(14,1,6,5) 175.2808 -178.1106 175.4087 -DE/DX = 0.0 ! ! D26 D(14,1,6,9) -62.526 -59.6914 -64.5779 -DE/DX = 0.0 ! ! D27 D(14,1,6,10) 52.7518 63.1239 55.6952 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 59.7694 71.0824 -26.7371 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -109.9707 -108.9175 154.0646 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -51.8477 -55.2602 53.7655 -DE/DX = 0.0 ! ! D31 D(3,4,5,11) 70.6739 64.0186 173.7788 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -174.0405 -174.9137 -65.948 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 69.6563 64.1591 175.4087 -DE/DX = 0.0 ! ! D34 D(15,4,5,11) -167.8221 -176.5621 -64.5779 -DE/DX = 0.0 ! ! D35 D(15,4,5,12) -52.5364 -55.4944 55.6952 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) -175.2967 -178.1868 -64.8831 -DE/DX = 0.0 ! ! D37 D(16,4,5,11) -52.7751 -58.908 55.1303 -DE/DX = 0.0 ! ! D38 D(16,4,5,12) 62.5106 62.1597 175.4035 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 0.0149 -1.876 -68.8817 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -102.2753 -91.1954 172.2929 -DE/DX = 0.0 ! ! D41 D(4,5,6,10) 103.2425 88.8047 52.0084 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -103.1897 -90.6806 172.2929 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 102.3003 89.3195 52.0084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503827 1.991338 1.059113 2 6 0 -1.866685 1.927487 1.278585 3 6 0 -2.616590 0.826105 0.857383 4 6 0 -2.021711 -0.237766 0.206299 5 6 0 -0.644749 -0.831283 1.703821 6 6 0 0.097587 0.258564 2.120628 7 1 0 -3.659993 0.740346 1.200873 8 1 0 -2.347722 2.667557 1.938089 9 1 0 1.128570 0.391941 1.760432 10 1 0 -0.131315 0.745478 3.079659 11 1 0 -1.464386 -1.210677 2.331084 12 1 0 -0.204141 -1.564800 1.012257 13 1 0 -0.051298 1.565262 0.150637 14 1 0 0.095630 2.771115 1.549078 15 1 0 -1.175498 -0.085584 -0.481027 16 1 0 -2.585486 -1.166751 0.043054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.421204 1.397430 0.000000 4 C 2.828457 2.421188 1.381888 0.000000 5 C 2.898741 3.047092 2.711375 2.119165 0.000000 6 C 2.119202 2.711587 3.047072 2.898693 1.382953 7 H 3.398008 2.152045 1.101830 2.151709 3.437248 8 H 2.151701 1.101838 2.152014 3.397983 3.898318 9 H 2.390532 3.400240 3.876883 3.568772 2.155027 10 H 2.402818 2.766319 3.334907 3.577229 2.154698 11 H 3.576798 3.334318 2.765475 2.402474 1.099638 12 H 3.569051 3.876990 3.400048 2.390429 1.100201 13 H 1.100751 2.167741 2.761624 2.671429 2.916846 14 H 1.098848 2.153034 3.408467 3.916574 3.680948 15 H 2.671475 2.761599 2.167779 1.100751 2.368822 16 H 3.916530 3.408448 2.153038 1.098865 2.576266 6 7 8 9 10 6 C 0.000000 7 H 3.898394 0.000000 8 H 3.437457 2.445340 0.000000 9 H 1.100207 4.833718 4.158678 0.000000 10 H 1.099647 3.997678 3.148020 1.858134 0.000000 11 H 2.154698 3.147151 3.996928 3.101202 2.482738 12 H 2.155036 4.158388 4.833731 2.482885 3.101103 13 H 2.368647 3.847877 3.111849 2.315213 3.042633 14 H 2.576739 4.283687 2.476293 2.602327 2.548997 15 H 2.916811 3.111859 3.847859 3.249753 3.802560 16 H 3.680587 2.476314 4.283644 4.378712 4.347476 11 12 13 14 15 11 H 0.000000 12 H 1.858205 0.000000 13 H 3.802237 3.250082 0.000000 14 H 4.347396 4.379292 1.852379 0.000000 15 H 3.042574 2.315494 2.094783 3.727978 0.000000 16 H 2.548309 2.601654 3.727945 4.996326 1.852471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383943 1.414205 0.512092 2 6 0 1.255396 0.698463 -0.286601 3 6 0 1.255024 -0.698968 -0.286627 4 6 0 0.383399 -1.414252 0.512280 5 6 0 -1.456120 -0.691235 -0.252099 6 6 0 -1.455962 0.691718 -0.251962 7 1 0 1.842926 -1.223091 -1.057143 8 1 0 1.843459 1.222248 -1.057235 9 1 0 -2.000285 1.241659 0.530172 10 1 0 -1.301631 1.241682 -1.191613 11 1 0 -1.301294 -1.241056 -1.191743 12 1 0 -2.000695 -1.241226 0.529816 13 1 0 0.089606 1.047469 1.507342 14 1 0 0.272962 2.498186 0.370193 15 1 0 0.089282 -1.047314 1.507520 16 1 0 0.271593 -2.498140 0.370193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766077 3.8580749 2.4540235 ********************************************************************** 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 -- -1.36484 -1.17076 -1.10546 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32396 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169114 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212117 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 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892016 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 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 0.890103 0.000000 0.000000 0.000000 14 H 0.000000 0.897631 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.897626 Mulliken atomic charges: 1 1 C -0.169107 2 C -0.165086 3 C -0.165089 4 C -0.169114 5 C -0.212147 6 C -0.212117 7 H 0.121460 8 H 0.121449 9 H 0.104594 10 H 0.107984 11 H 0.107989 12 H 0.104621 13 H 0.109897 14 H 0.102369 15 H 0.109924 16 H 0.102374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043159 2 C -0.043638 3 C -0.043630 4 C 0.043183 5 C 0.000464 6 C 0.000461 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 Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||# opt=qst3 freq am1 geom=connectivity||Title Card Required||0,1|C,-0.5038274078,1.9913 379611,1.0591133918|C,-1.866685144,1.9274868825,1.2785847464|C,-2.6165 904659,0.8261049863,0.857383004|C,-2.0217109592,-0.2377663526,0.206298 6431|C,-0.6447488848,-0.8312833547,1.7038208103|C,0.0975872359,0.25856 38294,2.1206275757|H,-3.6599931362,0.7403461983,1.2008731472|H,-2.3477 222024,2.6675574212,1.9380891928|H,1.1285703106,0.391940634,1.76043178 83|H,-0.1313152342,0.7454783644,3.0796589524|H,-1.4643863491,-1.210677 2387,2.3310842069|H,-0.2041406992,-1.5648000625,1.0122572303|H,-0.0512 984515,1.5652615545,0.1506368645|H,0.0956304748,2.7711146616,1.5490776 399|H,-1.1754979029,-0.0855844162,-0.4810265442|H,-2.5854862443,-1.166 7507284,0.0430539207||Version=IA32W-G03RevE.01|State=1-A|HF=0.111629|R MSD=0.000e+000|RMSF=1.414e-005|Thermal=0.|Dipole=0.1764726,-0.1297259, 0.0246164|PG=C01 [X(C6H10)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 1 minutes 37.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 16:19:29 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST3.chk Charge = 0 Multiplicity = 1 C,0,-0.5038274078,1.9913379611,1.0591133918 C,0,-1.866685144,1.9274868825,1.2785847464 C,0,-2.6165904659,0.8261049863,0.857383004 C,0,-2.0217109592,-0.2377663526,0.2062986431 C,0,-0.6447488848,-0.8312833547,1.7038208103 C,0,0.0975872359,0.2585638294,2.1206275757 H,0,-3.6599931362,0.7403461983,1.2008731472 H,0,-2.3477222024,2.6675574212,1.9380891928 H,0,1.1285703106,0.391940634,1.7604317883 H,0,-0.1313152342,0.7454783644,3.0796589524 H,0,-1.4643863491,-1.2106772387,2.3310842069 H,0,-0.2041406992,-1.5648000625,1.0122572303 H,0,-0.0512984515,1.5652615545,0.1506368645 H,0,0.0956304748,2.7711146616,1.5490776399 H,0,-1.1754979029,-0.0855844162,-0.4810265442 H,0,-2.5854862443,-1.1667507284,0.0430539207 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(1,6) 2.1192 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.3905 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4028 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(1,14) 1.0988 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.7663 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.7655 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.1192 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4025 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.3904 calculate D2E/DX2 analytically ! ! R16 R(4,15) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(4,16) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.383 calculate D2E/DX2 analytically ! ! R19 R(5,11) 1.0996 calculate D2E/DX2 analytically ! ! R20 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.9168 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.3688 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.5763 calculate D2E/DX2 analytically ! ! R24 R(6,9) 1.1002 calculate D2E/DX2 analytically ! ! R25 R(6,10) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(6,13) 2.3686 calculate D2E/DX2 analytically ! ! R27 R(6,15) 2.9168 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 121.241 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.9995 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 114.7344 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1839 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.6427 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.3921 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1828 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 118.3955 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.6444 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 121.245 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 119.9989 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 114.742 calculate D2E/DX2 analytically ! ! A13 A(6,5,11) 120.0046 calculate D2E/DX2 analytically ! ! A14 A(6,5,12) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(11,5,12) 115.2797 calculate D2E/DX2 analytically ! ! A16 A(5,6,9) 119.9912 calculate D2E/DX2 analytically ! ! A17 A(5,6,10) 120.004 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 115.2715 calculate D2E/DX2 analytically ! ! A19 A(2,1,6) 99.355 calculate D2E/DX2 analytically ! ! A20 A(6,1,13) 88.8678 calculate D2E/DX2 analytically ! ! A21 A(6,1,14) 101.6579 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 99.3454 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 88.88 calculate D2E/DX2 analytically ! ! A24 A(5,4,16) 101.6288 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.9406 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 90.8829 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 90.1579 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9414 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 90.1618 calculate D2E/DX2 analytically ! ! A30 A(1,6,10) 90.9011 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 34.6441 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,8) -155.6422 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -169.1088 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) 0.6049 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0155 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 169.8493 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,4) -169.8543 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,7) 0.0105 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,15) -34.628 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,16) 169.0923 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,15) 155.6319 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,16) -0.6478 calculate D2E/DX2 analytically ! ! D13 D(11,5,6,9) 154.5201 calculate D2E/DX2 analytically ! ! D14 D(11,5,6,10) 0.038 calculate D2E/DX2 analytically ! ! D15 D(12,5,6,9) 0.01 calculate D2E/DX2 analytically ! ! D16 D(12,5,6,10) -154.4721 calculate D2E/DX2 analytically ! ! D17 D(6,1,2,3) -59.7439 calculate D2E/DX2 analytically ! ! D18 D(6,1,2,8) 109.9697 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,5) 51.8181 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,9) 174.0113 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,10) -70.711 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,5) -69.6805 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,9) 52.5127 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,10) 167.7905 calculate D2E/DX2 analytically ! ! D25 D(14,1,6,5) 175.2808 calculate D2E/DX2 analytically ! ! D26 D(14,1,6,9) -62.526 calculate D2E/DX2 analytically ! ! D27 D(14,1,6,10) 52.7518 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 59.7694 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) -109.9707 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,6) -51.8477 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,11) 70.6739 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -174.0405 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 69.6563 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,11) -167.8221 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,12) -52.5364 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,6) -175.2967 calculate D2E/DX2 analytically ! ! D37 D(16,4,5,11) -52.7751 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,12) 62.5106 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 0.0149 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,9) -102.2753 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,10) 103.2425 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -103.1897 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 102.3003 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 -0.503827 1.991338 1.059113 2 6 0 -1.866685 1.927487 1.278585 3 6 0 -2.616590 0.826105 0.857383 4 6 0 -2.021711 -0.237766 0.206299 5 6 0 -0.644749 -0.831283 1.703821 6 6 0 0.097587 0.258564 2.120628 7 1 0 -3.659993 0.740346 1.200873 8 1 0 -2.347722 2.667557 1.938089 9 1 0 1.128570 0.391941 1.760432 10 1 0 -0.131315 0.745478 3.079659 11 1 0 -1.464386 -1.210677 2.331084 12 1 0 -0.204141 -1.564800 1.012257 13 1 0 -0.051298 1.565262 0.150637 14 1 0 0.095630 2.771115 1.549078 15 1 0 -1.175498 -0.085584 -0.481027 16 1 0 -2.585486 -1.166751 0.043054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.421204 1.397430 0.000000 4 C 2.828457 2.421188 1.381888 0.000000 5 C 2.898741 3.047092 2.711375 2.119165 0.000000 6 C 2.119202 2.711587 3.047072 2.898693 1.382953 7 H 3.398008 2.152045 1.101830 2.151709 3.437248 8 H 2.151701 1.101838 2.152014 3.397983 3.898318 9 H 2.390532 3.400240 3.876883 3.568772 2.155027 10 H 2.402818 2.766319 3.334907 3.577229 2.154698 11 H 3.576798 3.334318 2.765475 2.402474 1.099638 12 H 3.569051 3.876990 3.400048 2.390429 1.100201 13 H 1.100751 2.167741 2.761624 2.671429 2.916846 14 H 1.098848 2.153034 3.408467 3.916574 3.680948 15 H 2.671475 2.761599 2.167779 1.100751 2.368822 16 H 3.916530 3.408448 2.153038 1.098865 2.576266 6 7 8 9 10 6 C 0.000000 7 H 3.898394 0.000000 8 H 3.437457 2.445340 0.000000 9 H 1.100207 4.833718 4.158678 0.000000 10 H 1.099647 3.997678 3.148020 1.858134 0.000000 11 H 2.154698 3.147151 3.996928 3.101202 2.482738 12 H 2.155036 4.158388 4.833731 2.482885 3.101103 13 H 2.368647 3.847877 3.111849 2.315213 3.042633 14 H 2.576739 4.283687 2.476293 2.602327 2.548997 15 H 2.916811 3.111859 3.847859 3.249753 3.802560 16 H 3.680587 2.476314 4.283644 4.378712 4.347476 11 12 13 14 15 11 H 0.000000 12 H 1.858205 0.000000 13 H 3.802237 3.250082 0.000000 14 H 4.347396 4.379292 1.852379 0.000000 15 H 3.042574 2.315494 2.094783 3.727978 0.000000 16 H 2.548309 2.601654 3.727945 4.996326 1.852471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.383943 1.414205 0.512092 2 6 0 1.255396 0.698463 -0.286601 3 6 0 1.255024 -0.698968 -0.286627 4 6 0 0.383399 -1.414252 0.512280 5 6 0 -1.456120 -0.691235 -0.252099 6 6 0 -1.455962 0.691718 -0.251962 7 1 0 1.842926 -1.223091 -1.057143 8 1 0 1.843459 1.222248 -1.057235 9 1 0 -2.000285 1.241659 0.530172 10 1 0 -1.301631 1.241682 -1.191613 11 1 0 -1.301294 -1.241056 -1.191743 12 1 0 -2.000695 -1.241226 0.529816 13 1 0 0.089606 1.047469 1.507342 14 1 0 0.272962 2.498186 0.370193 15 1 0 0.089282 -1.047314 1.507520 16 1 0 0.271593 -2.498140 0.370193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766077 3.8580749 2.4540235 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0017593739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt_QST3.chk 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788196 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427506 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070868 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037711 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037603 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037507 Diff=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037532 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037527 Diff=-0.536D-05 RMSDP= 0.632D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037531 Diff= 0.949D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037526 Diff=-0.489D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037513 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037521 Diff= 0.871D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037520 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.684D-06 DiagD=F ESCF= 3.037520 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037520 Diff= 0.249D-06 RMSDP= 0.993D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037520 Diff= 0.151D-07 RMSDP= 0.683D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037520 Diff=-0.234D-07 RMSDP= 0.518D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037520 Diff=-0.132D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037520 Diff=-0.764D-09 RMSDP= 0.124D-05. It= 22 PL= 0.554D-06 DiagD=F ESCF= 3.037520 Diff=-0.216D-09 RMSDP= 0.437D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037520 Diff= 0.447D-09 RMSDP= 0.330D-06. It= 24 PL= 0.972D-07 DiagD=F ESCF= 3.037520 Diff=-0.521D-09 RMSDP= 0.866D-06. It= 25 PL= 0.490D-07 DiagD=F ESCF= 3.037520 Diff=-0.221D-08 RMSDP= 0.406D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 30 J= 17 Difference= 7.4139100620D-05 Max difference between analytic and numerical forces: I= 14 Difference= 9.1304931212D-05 Energy= 0.111628988100 NIter= 26. Dipole moment= -0.214707 -0.000067 0.049784 ********************************************************************** 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 -- -1.36484 -1.17076 -1.10546 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32396 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20522 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165086 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165089 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169114 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212117 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 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895406 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892016 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892011 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 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 0.890103 0.000000 0.000000 0.000000 14 H 0.000000 0.897631 0.000000 0.000000 15 H 0.000000 0.000000 0.890076 0.000000 16 H 0.000000 0.000000 0.000000 0.897626 Mulliken atomic charges: 1 1 C -0.169107 2 C -0.165086 3 C -0.165089 4 C -0.169114 5 C -0.212147 6 C -0.212117 7 H 0.121460 8 H 0.121449 9 H 0.104594 10 H 0.107984 11 H 0.107989 12 H 0.104621 13 H 0.109897 14 H 0.102369 15 H 0.109924 16 H 0.102374 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043159 2 C -0.043638 3 C -0.043630 4 C 0.043183 5 C 0.000464 6 C 0.000461 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 Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032764 2 C -0.168898 3 C -0.168893 4 C -0.032781 5 C -0.129099 6 C -0.129004 7 H 0.101545 8 H 0.101535 9 H 0.064570 10 H 0.052432 11 H 0.052433 12 H 0.064614 13 H 0.044871 14 H 0.067289 15 H 0.044913 16 H 0.067287 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079397 2 C -0.067363 3 C -0.067348 4 C 0.079420 5 C -0.012052 6 C -0.012003 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= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.8790 -7.1067 -5.1398 -0.5415 0.0629 0.1476 Low frequencies --- 2.3252 146.9107 246.6652 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294841 1.4121485 1.2377727 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 -- -955.8789 146.9106 246.6652 Red. masses -- 6.2240 1.9521 4.8575 Frc consts -- 3.3506 0.0248 0.1741 IR Inten -- 5.6233 0.2707 0.3425 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 0.02 -0.23 -0.03 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 9 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 10 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 11 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.20 -0.27 0.02 12 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 13 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 14 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 16 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 4 5 6 A A A Frequencies -- 272.2368 389.6022 421.9954 Red. masses -- 2.8216 2.8250 2.0641 Frc consts -- 0.1232 0.2526 0.2166 IR Inten -- 0.4630 0.0435 2.5027 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 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 8 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 9 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 10 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 11 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 12 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 13 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 14 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 7 8 9 A A A Frequencies -- 505.8848 629.5882 685.3344 Red. masses -- 3.5545 2.0821 1.0991 Frc consts -- 0.5360 0.4863 0.3042 IR Inten -- 0.8522 0.5535 1.2973 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 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 0.25 -0.07 0.25 0.24 -0.03 -0.06 0.03 0.00 0.00 8 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 0.03 0.00 0.00 9 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 -0.38 0.11 -0.29 10 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 0.06 11 1 0.24 0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 0.06 12 1 0.24 0.03 0.11 0.03 0.01 0.03 -0.38 -0.11 -0.29 13 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 -0.01 0.03 -0.01 14 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 -0.05 15 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 -0.01 -0.03 -0.01 16 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.2891 816.7551 876.0933 Red. masses -- 1.1441 1.2531 1.0229 Frc consts -- 0.3585 0.4925 0.4626 IR Inten -- 20.3124 0.3695 0.3609 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 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 8 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 9 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 10 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 11 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 12 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 13 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 14 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 15 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 16 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1354 922.9848 938.2915 Red. masses -- 1.2161 1.1514 1.0718 Frc consts -- 0.6013 0.5779 0.5560 IR Inten -- 2.3658 29.1456 0.9515 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 -0.08 0.02 -0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 8 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 9 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 10 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 11 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 12 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 13 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 16 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.0344 992.5252 1046.3360 Red. masses -- 1.4586 1.2840 1.0831 Frc consts -- 0.8322 0.7452 0.6986 IR Inten -- 4.6609 2.4574 1.3770 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 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 9 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.06 -0.17 10 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 11 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 12 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 0.32 -0.06 0.17 13 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 14 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 16 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 -0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5003 1100.5553 1101.0532 Red. masses -- 1.5749 1.2070 1.3597 Frc consts -- 1.0994 0.8613 0.9712 IR Inten -- 0.1027 35.1862 0.0523 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 -0.02 -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 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 8 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 9 1 0.12 0.04 0.06 -0.31 -0.09 -0.16 -0.27 -0.10 -0.13 10 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 11 1 -0.19 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 12 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 13 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.11 -0.24 -0.18 -0.14 14 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.02 15 1 -0.37 -0.22 0.02 -0.33 0.05 -0.10 0.25 -0.19 0.15 16 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.39 0.00 -0.01 22 23 24 A A A Frequencies -- 1170.4381 1208.2254 1267.8694 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0801 0.2400 0.4080 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 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 8 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 9 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 10 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 11 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 12 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 13 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 14 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 15 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 -0.02 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.5867 1370.7885 1393.0603 Red. masses -- 1.1952 1.2502 1.1028 Frc consts -- 1.2902 1.3841 1.2609 IR Inten -- 0.0217 0.4068 0.7581 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 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.12 0.03 8 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.12 -0.03 9 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.18 0.12 10 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 11 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 12 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.18 -0.12 13 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 14 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.03 -0.40 15 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 16 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.02 0.40 28 29 30 A A A Frequencies -- 1395.4600 1484.1019 1540.7167 Red. masses -- 1.1155 1.8382 3.8002 Frc consts -- 1.2799 2.3855 5.3150 IR Inten -- 0.2665 0.9759 3.6608 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 -0.03 -0.01 2 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 3 6 -0.01 -0.02 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 0.03 -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 0.02 0.07 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 8 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 9 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 -0.08 0.11 -0.33 10 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 -0.28 0.12 0.18 11 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 -0.28 -0.12 0.18 12 1 0.03 -0.35 -0.26 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 -0.08 0.19 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 14 1 -0.11 0.01 0.18 0.20 0.03 -0.43 0.21 0.00 -0.09 15 1 0.08 0.19 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 16 1 0.11 0.01 -0.18 0.20 -0.03 -0.43 0.22 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.5947 1720.5509 3144.3942 Red. masses -- 6.6532 8.8716 1.0979 Frc consts -- 11.1903 15.4735 6.3955 IR Inten -- 3.8796 0.0630 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -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 -0.20 -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 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.04 -0.06 8 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 9 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.35 10 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 11 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 12 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 13 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 14 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.16 16 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 34 35 36 A A A Frequencies -- 3149.1793 3150.5822 3173.9383 Red. masses -- 1.0936 1.0911 1.1086 Frc consts -- 6.3902 6.3813 6.5798 IR Inten -- 3.0501 0.8454 7.6230 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 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.03 0.03 0.04 8 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 9 1 -0.02 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 10 1 0.00 -0.02 0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 11 1 0.00 0.02 0.02 0.02 -0.07 -0.12 0.05 -0.22 -0.33 12 1 -0.02 -0.03 0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 13 1 0.16 0.18 -0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 14 1 -0.04 0.30 -0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 15 1 0.16 -0.18 -0.52 0.14 -0.16 -0.46 0.00 0.00 -0.02 16 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.4026 3183.2078 3187.0129 Red. masses -- 1.0852 1.0859 1.0507 Frc consts -- 6.4431 6.4828 6.2877 IR Inten -- 12.2168 42.2227 18.2720 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 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 8 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 1 0.00 -0.01 -0.01 0.05 -0.05 -0.07 0.19 -0.18 -0.29 10 1 0.00 0.02 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 11 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 12 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 13 1 0.08 0.09 -0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 14 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.02 0.06 16 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9674 3198.1235 3198.5643 Red. masses -- 1.0514 1.0550 1.0509 Frc consts -- 6.3271 6.3574 6.3349 IR Inten -- 0.8672 4.6199 41.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.02 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 0.00 0.00 0.01 -0.03 0.00 7 1 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.03 8 1 0.01 0.01 -0.01 0.02 0.02 -0.03 -0.02 -0.02 0.03 9 1 -0.16 0.16 0.24 -0.02 0.02 0.03 -0.17 0.17 0.26 10 1 0.06 0.18 -0.32 0.00 0.01 -0.02 0.06 0.18 -0.32 11 1 -0.06 0.18 0.32 0.01 -0.04 -0.08 -0.06 0.18 0.31 12 1 0.16 0.16 -0.23 -0.06 -0.05 0.08 0.17 0.16 -0.25 13 1 0.07 0.09 -0.23 -0.08 -0.12 0.27 -0.07 -0.11 0.25 14 1 0.04 -0.42 0.06 -0.06 0.58 -0.08 -0.05 0.45 -0.07 15 1 -0.07 0.10 0.24 -0.09 0.13 0.30 0.06 -0.09 -0.21 16 1 -0.05 -0.44 -0.06 -0.07 -0.63 -0.09 0.04 0.36 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 412.36074 467.78283 735.42133 X 0.99964 0.00008 -0.02691 Y -0.00008 1.00000 0.00001 Z 0.02691 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37661 3.85807 2.45402 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.6 (Joules/Mol) 88.86295 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.37 354.90 391.69 560.55 607.16 (Kelvin) 727.85 905.84 986.04 1049.28 1175.13 1260.50 1318.11 1327.97 1349.99 1415.80 1428.02 1505.44 1566.11 1583.45 1584.17 1684.00 1738.36 1824.18 1947.51 1972.26 2004.30 2007.75 2135.29 2216.74 2430.95 2475.49 4524.08 4530.96 4532.98 4566.58 4567.25 4579.92 4585.40 4598.28 4601.38 4602.02 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112350 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223979 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.996 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210239D-51 -51.677286 -118.991349 Total V=0 0.288159D+14 13.459632 30.991947 Vib (Bot) 0.533508D-64 -64.272859 -147.993726 Vib (Bot) 1 0.138144D+01 0.140332 0.323126 Vib (Bot) 2 0.792485D+00 -0.101009 -0.232582 Vib (Bot) 3 0.709090D+00 -0.149299 -0.343773 Vib (Bot) 4 0.460937D+00 -0.336358 -0.774493 Vib (Bot) 5 0.415458D+00 -0.381473 -0.878374 Vib (Bot) 6 0.323182D+00 -0.490553 -1.129540 Vib (V=0) 0.731239D+01 0.864059 1.989570 Vib (V=0) 1 0.196914D+01 0.294277 0.677597 Vib (V=0) 2 0.143703D+01 0.157467 0.362581 Vib (V=0) 3 0.136765D+01 0.135974 0.313091 Vib (V=0) 4 0.118005D+01 0.071899 0.165554 Vib (V=0) 5 0.115008D+01 0.060728 0.139832 Vib (V=0) 6 0.109535D+01 0.039555 0.091078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129775 11.811744 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004560 -0.000014570 -0.000013988 2 6 0.000002999 -0.000008797 0.000042099 3 6 -0.000008770 0.000006360 -0.000014887 4 6 0.000012782 -0.000015970 0.000025296 5 6 -0.000028403 0.000006050 -0.000023777 6 6 0.000014265 0.000027543 0.000010754 7 1 0.000000788 -0.000000655 0.000001587 8 1 -0.000000104 0.000004934 -0.000010113 9 1 0.000006652 -0.000011811 0.000004185 10 1 -0.000014257 0.000018377 -0.000033504 11 1 0.000007214 0.000001864 -0.000010383 12 1 0.000009370 -0.000007235 0.000007543 13 1 -0.000001306 -0.000004842 -0.000009551 14 1 0.000010453 -0.000001728 0.000029618 15 1 -0.000000029 0.000004930 -0.000001980 16 1 -0.000007093 -0.000004448 -0.000002900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042099 RMS 0.000014244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020874 RMS 0.000005763 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 --- -0.06744 0.00148 0.00718 0.00778 0.00907 Eigenvalues --- 0.01113 0.01121 0.01250 0.01426 0.01683 Eigenvalues --- 0.01837 0.01931 0.02109 0.02311 0.03070 Eigenvalues --- 0.03260 0.03523 0.04241 0.04757 0.04808 Eigenvalues --- 0.04952 0.05176 0.05578 0.05953 0.07967 Eigenvalues --- 0.11476 0.11556 0.15005 0.30708 0.31208 Eigenvalues --- 0.32238 0.32686 0.33480 0.34170 0.35353 Eigenvalues --- 0.35384 0.35979 0.36441 0.40500 0.55054 Eigenvalues --- 0.56267 0.654631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11608 0.44676 0.15896 0.14218 -0.01333 R6 R7 R8 R9 R10 1 -0.00127 0.12024 0.00214 0.03410 -0.11459 R11 R12 R13 R14 R15 1 0.00167 0.03605 0.37183 0.10760 0.13024 R16 R17 R18 R19 R20 1 -0.01046 -0.01773 -0.14325 -0.01061 -0.01241 R21 R22 R23 R24 R25 1 0.04083 0.08604 0.18540 -0.01545 -0.01435 R26 R27 A1 A2 A3 1 0.09226 0.01526 0.03673 0.03089 0.00850 A4 A5 A6 A7 A8 1 0.02968 0.01347 -0.04151 0.02592 -0.04046 A9 A10 A11 A12 A13 1 0.01607 0.03320 0.04701 0.00673 0.04548 A14 A15 A16 A17 A18 1 0.06265 -0.01376 0.06781 0.05203 -0.01531 A19 A20 A21 A22 A23 1 -0.03134 -0.15983 -0.00430 -0.01240 -0.12821 A24 A25 A26 A27 A28 1 -0.08483 -0.00687 -0.11895 -0.10532 0.00396 A29 A30 D1 D2 D3 1 -0.12507 -0.13550 -0.18928 -0.18289 0.02692 D4 D5 D6 D7 D8 1 0.03332 -0.00681 0.00448 -0.01852 -0.00724 D9 D10 D11 D12 D13 1 0.17381 -0.07288 0.16799 -0.07869 0.24927 D14 D15 D16 D17 D18 1 -0.01341 0.01180 -0.25088 0.01237 0.01877 D19 D20 D21 D22 D23 1 -0.01963 0.00127 -0.01781 -0.02558 -0.00469 D24 D25 D26 D27 D28 1 -0.02377 0.00096 0.02186 0.00278 0.02074 D29 D30 D31 D32 D33 1 0.01492 0.01832 0.01395 -0.00297 0.02789 D34 D35 D36 D37 D38 1 0.02353 0.00660 0.00050 -0.00386 -0.02079 D39 D40 D41 D42 D43 1 -0.00321 0.11766 -0.14502 0.12841 -0.10906 Angle between quadratic step and forces= 56.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023582 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.00001 0.00000 -0.00003 -0.00003 2.61137 R2 4.00471 -0.00001 0.00000 0.00005 0.00005 4.00476 R3 4.51745 0.00000 0.00000 0.00055 0.00055 4.51800 R4 4.54067 -0.00002 0.00000 -0.00117 -0.00117 4.53950 R5 2.08012 0.00001 0.00000 0.00000 0.00000 2.08012 R6 2.07652 0.00002 0.00000 0.00005 0.00005 2.07657 R7 2.64076 0.00001 0.00000 0.00005 0.00005 2.64081 R8 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R9 5.22759 -0.00001 0.00000 -0.00192 -0.00192 5.22566 R10 2.61139 0.00001 0.00000 -0.00002 -0.00002 2.61137 R11 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R12 5.22599 0.00000 0.00000 -0.00033 -0.00033 5.22566 R13 4.00464 -0.00001 0.00000 0.00012 0.00012 4.00476 R14 4.54002 -0.00001 0.00000 -0.00052 -0.00052 4.53950 R15 4.51726 0.00000 0.00000 0.00074 0.00074 4.51800 R16 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R17 2.07655 0.00001 0.00000 0.00002 0.00002 2.07657 R18 2.61340 0.00001 0.00000 -0.00003 -0.00003 2.61337 R19 2.07802 -0.00001 0.00000 -0.00003 -0.00003 2.07799 R20 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 R21 5.51204 0.00000 0.00000 0.00001 0.00001 5.51205 R22 4.47643 0.00000 0.00000 -0.00010 -0.00010 4.47633 R23 4.86844 0.00000 0.00000 0.00028 0.00028 4.86871 R24 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R25 2.07803 -0.00001 0.00000 -0.00005 -0.00005 2.07799 R26 4.47609 0.00000 0.00000 0.00023 0.00023 4.47633 R27 5.51197 0.00000 0.00000 0.00008 0.00008 5.51205 A1 2.11605 0.00000 0.00000 0.00005 0.00005 2.11610 A2 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09437 A3 2.00249 0.00000 0.00000 0.00016 0.00016 2.00265 A4 2.11506 -0.00001 0.00000 0.00000 0.00000 2.11506 A5 2.08816 0.00000 0.00000 0.00003 0.00003 2.08819 A6 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A7 2.11504 0.00000 0.00000 0.00002 0.00002 2.11506 A8 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A9 2.08819 0.00000 0.00000 0.00000 0.00000 2.08819 A10 2.11612 0.00000 0.00000 -0.00002 -0.00002 2.11610 A11 2.09438 0.00000 0.00000 0.00000 0.00000 2.09437 A12 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A13 2.09448 0.00000 0.00000 0.00006 0.00006 2.09454 A14 2.09426 0.00000 0.00000 -0.00004 -0.00004 2.09422 A15 2.01201 0.00000 0.00000 -0.00004 -0.00004 2.01197 A16 2.09424 0.00000 0.00000 -0.00002 -0.00002 2.09422 A17 2.09446 0.00000 0.00000 0.00008 0.00008 2.09454 A18 2.01187 0.00000 0.00000 0.00011 0.00011 2.01197 A19 1.73407 0.00000 0.00000 -0.00015 -0.00015 1.73392 A20 1.55104 0.00000 0.00000 0.00010 0.00010 1.55114 A21 1.77426 -0.00002 0.00000 -0.00041 -0.00041 1.77385 A22 1.73390 0.00000 0.00000 0.00001 0.00001 1.73392 A23 1.55125 0.00000 0.00000 -0.00011 -0.00011 1.55114 A24 1.77376 0.00000 0.00000 0.00009 0.00009 1.77385 A25 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A26 1.58621 0.00000 0.00000 -0.00034 -0.00034 1.58587 A27 1.57355 0.00001 0.00000 0.00034 0.00034 1.57389 A28 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A29 1.57362 0.00001 0.00000 0.00027 0.00027 1.57389 A30 1.58652 0.00000 0.00000 -0.00065 -0.00065 1.58587 D1 0.60465 0.00000 0.00000 -0.00023 -0.00023 0.60442 D2 -2.71647 0.00000 0.00000 0.00008 0.00008 -2.71639 D3 -2.95151 0.00001 0.00000 0.00035 0.00035 -2.95116 D4 0.01056 0.00002 0.00000 0.00065 0.00065 0.01121 D5 -0.00027 0.00001 0.00000 0.00027 0.00027 0.00000 D6 2.96443 0.00000 0.00000 0.00012 0.00012 2.96455 D7 -2.96452 0.00000 0.00000 -0.00003 -0.00003 -2.96455 D8 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D9 -0.60437 -0.00001 0.00000 -0.00005 -0.00005 -0.60442 D10 2.95122 0.00000 0.00000 -0.00006 -0.00006 2.95116 D11 2.71629 0.00000 0.00000 0.00011 0.00011 2.71639 D12 -0.01131 0.00000 0.00000 0.00010 0.00010 -0.01121 D13 2.69688 -0.00001 0.00000 -0.00021 -0.00021 2.69667 D14 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D15 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D16 -2.69605 0.00000 0.00000 -0.00063 -0.00063 -2.69667 D17 -1.04273 -0.00001 0.00000 -0.00027 -0.00027 -1.04299 D18 1.91933 0.00000 0.00000 0.00004 0.00004 1.91937 D19 0.90440 0.00000 0.00000 0.00029 0.00029 0.90468 D20 3.03707 0.00000 0.00000 0.00039 0.00039 3.03746 D21 -1.23414 0.00000 0.00000 0.00049 0.00049 -1.23365 D22 -1.21615 0.00000 0.00000 0.00023 0.00023 -1.21592 D23 0.91652 0.00000 0.00000 0.00033 0.00033 0.91685 D24 2.92850 0.00000 0.00000 0.00043 0.00043 2.92893 D25 3.05923 0.00000 0.00000 0.00008 0.00008 3.05931 D26 -1.09128 0.00000 0.00000 0.00018 0.00018 -1.09110 D27 0.92069 0.00000 0.00000 0.00028 0.00028 0.92098 D28 1.04317 0.00000 0.00000 -0.00018 -0.00018 1.04299 D29 -1.91935 0.00000 0.00000 -0.00002 -0.00002 -1.91937 D30 -0.90491 0.00000 0.00000 0.00023 0.00023 -0.90468 D31 1.23349 0.00000 0.00000 0.00016 0.00016 1.23365 D32 -3.03758 0.00000 0.00000 0.00012 0.00012 -3.03745 D33 1.21573 0.00000 0.00000 0.00019 0.00019 1.21592 D34 -2.92905 0.00000 0.00000 0.00012 0.00012 -2.92893 D35 -0.91693 0.00000 0.00000 0.00009 0.00009 -0.91685 D36 -3.05950 0.00000 0.00000 0.00020 0.00020 -3.05931 D37 -0.92110 0.00000 0.00000 0.00012 0.00012 -0.92098 D38 1.09102 0.00000 0.00000 0.00009 0.00009 1.09111 D39 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D40 -1.78504 0.00000 0.00000 -0.00059 -0.00059 -1.78564 D41 1.80192 0.00000 0.00000 -0.00105 -0.00105 1.80088 D42 -1.80100 0.00000 0.00000 0.00012 0.00012 -1.80088 D43 1.78548 0.00001 0.00000 0.00016 0.00016 1.78563 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-5.485242D-08 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(1,6) 2.1192 -DE/DX = 0.0 ! ! R3 R(1,9) 2.3905 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4028 -DE/DX = 0.0 ! ! R5 R(1,13) 1.1008 -DE/DX = 0.0 ! ! R6 R(1,14) 1.0988 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3974 -DE/DX = 0.0 ! ! R8 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(2,10) 2.7663 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,7) 1.1018 -DE/DX = 0.0 ! ! R12 R(3,11) 2.7655 -DE/DX = 0.0 ! ! R13 R(4,5) 2.1192 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4025 -DE/DX = 0.0 ! ! R15 R(4,12) 2.3904 -DE/DX = 0.0 ! ! R16 R(4,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R18 R(5,6) 1.383 -DE/DX = 0.0 ! ! R19 R(5,11) 1.0996 -DE/DX = 0.0 ! ! R20 R(5,12) 1.1002 -DE/DX = 0.0 ! ! R21 R(5,13) 2.9168 -DE/DX = 0.0 ! ! R22 R(5,15) 2.3688 -DE/DX = 0.0 ! ! R23 R(5,16) 2.5763 -DE/DX = 0.0 ! ! R24 R(6,9) 1.1002 -DE/DX = 0.0 ! ! R25 R(6,10) 1.0996 -DE/DX = 0.0 ! ! R26 R(6,13) 2.3686 -DE/DX = 0.0 ! ! R27 R(6,15) 2.9168 -DE/DX = 0.0 ! ! A1 A(2,1,13) 121.241 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.9995 -DE/DX = 0.0 ! ! A3 A(13,1,14) 114.7344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1839 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.6427 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.3921 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1828 -DE/DX = 0.0 ! ! A8 A(2,3,7) 118.3955 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.6444 -DE/DX = 0.0 ! ! A10 A(3,4,15) 121.245 -DE/DX = 0.0 ! ! A11 A(3,4,16) 119.9989 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.742 -DE/DX = 0.0 ! ! A13 A(6,5,11) 120.0046 -DE/DX = 0.0 ! ! A14 A(6,5,12) 119.9925 -DE/DX = 0.0 ! ! A15 A(11,5,12) 115.2797 -DE/DX = 0.0 ! ! A16 A(5,6,9) 119.9912 -DE/DX = 0.0 ! ! A17 A(5,6,10) 120.004 -DE/DX = 0.0 ! ! A18 A(9,6,10) 115.2715 -DE/DX = 0.0 ! ! A19 A(2,1,6) 99.355 -DE/DX = 0.0 ! ! A20 A(6,1,13) 88.8678 -DE/DX = 0.0 ! ! A21 A(6,1,14) 101.6579 -DE/DX = 0.0 ! ! A22 A(3,4,5) 99.3454 -DE/DX = 0.0 ! ! A23 A(5,4,15) 88.88 -DE/DX = 0.0 ! ! A24 A(5,4,16) 101.6288 -DE/DX = 0.0 ! ! A25 A(4,5,6) 109.9406 -DE/DX = 0.0 ! ! A26 A(4,5,11) 90.8829 -DE/DX = 0.0 ! ! A27 A(4,5,12) 90.1579 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9414 -DE/DX = 0.0 ! ! A29 A(1,6,9) 90.1618 -DE/DX = 0.0 ! ! A30 A(1,6,10) 90.9011 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 34.6441 -DE/DX = 0.0 ! ! D2 D(13,1,2,8) -155.6422 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -169.1088 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) 0.6049 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0155 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 169.8493 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -169.8543 -DE/DX = 0.0 ! ! D8 D(8,2,3,7) 0.0105 -DE/DX = 0.0 ! ! D9 D(2,3,4,15) -34.628 -DE/DX = 0.0 ! ! D10 D(2,3,4,16) 169.0923 -DE/DX = 0.0 ! ! D11 D(7,3,4,15) 155.6319 -DE/DX = 0.0 ! ! D12 D(7,3,4,16) -0.6478 -DE/DX = 0.0 ! ! D13 D(11,5,6,9) 154.5201 -DE/DX = 0.0 ! ! D14 D(11,5,6,10) 0.038 -DE/DX = 0.0 ! ! D15 D(12,5,6,9) 0.01 -DE/DX = 0.0 ! ! D16 D(12,5,6,10) -154.4721 -DE/DX = 0.0 ! ! D17 D(6,1,2,3) -59.7439 -DE/DX = 0.0 ! ! D18 D(6,1,2,8) 109.9697 -DE/DX = 0.0 ! ! D19 D(2,1,6,5) 51.8181 -DE/DX = 0.0 ! ! D20 D(2,1,6,9) 174.0113 -DE/DX = 0.0 ! ! D21 D(2,1,6,10) -70.711 -DE/DX = 0.0 ! ! D22 D(13,1,6,5) -69.6805 -DE/DX = 0.0 ! ! D23 D(13,1,6,9) 52.5127 -DE/DX = 0.0 ! ! D24 D(13,1,6,10) 167.7905 -DE/DX = 0.0 ! ! D25 D(14,1,6,5) 175.2808 -DE/DX = 0.0 ! ! D26 D(14,1,6,9) -62.526 -DE/DX = 0.0 ! ! D27 D(14,1,6,10) 52.7518 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 59.7694 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) -109.9707 -DE/DX = 0.0 ! ! D30 D(3,4,5,6) -51.8477 -DE/DX = 0.0 ! ! D31 D(3,4,5,11) 70.6739 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -174.0405 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 69.6563 -DE/DX = 0.0 ! ! D34 D(15,4,5,11) -167.8221 -DE/DX = 0.0 ! ! D35 D(15,4,5,12) -52.5364 -DE/DX = 0.0 ! ! D36 D(16,4,5,6) -175.2967 -DE/DX = 0.0 ! ! D37 D(16,4,5,11) -52.7751 -DE/DX = 0.0 ! ! D38 D(16,4,5,12) 62.5106 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 0.0149 -DE/DX = 0.0 ! ! D40 D(4,5,6,9) -102.2753 -DE/DX = 0.0 ! ! D41 D(4,5,6,10) 103.2425 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -103.1897 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 16:19:36 2011.