Entering Link 1 = C:\G09W\l1.exe PID= 3655. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %chk=D:\mod3\pt2\azr07_boat_qst.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ boat frequency analysis and optimization 2 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11723 -0.23577 -1.61336 C -0.13232 0.42135 -1.03856 C 1.2424 -0.14277 -0.77669 C 1.2424 -0.14277 0.77669 C -0.13232 0.42135 1.03856 C -1.11723 -0.23577 1.61336 H -0.99797 -1.24577 -1.96058 H -2.08291 0.20808 -1.76369 H -0.29007 1.43259 -0.70343 H 2.03567 0.48576 -1.16923 H 1.375 -1.13754 -1.18841 H 1.375 -1.13754 1.18841 H 2.03567 0.48576 1.16923 H -0.29007 1.43259 0.70343 H -2.08291 0.20808 1.76369 H -0.99797 -1.24577 1.96058 --------------------------------- boat frequency and optimization 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24256 0.14279 -0.77635 C -0.13211 -0.42132 -1.03851 C -1.11684 0.23576 -1.61365 C -1.11684 0.23576 1.61365 C -0.13211 -0.42132 1.03851 C 1.24256 0.14279 0.77635 H 1.37524 1.13757 -1.18802 H 2.03593 -0.48572 -1.16872 H -0.28988 -1.43262 -0.70355 H -2.08235 -0.20825 -1.76461 H -0.99743 1.24567 -1.96107 H -0.99743 1.24567 1.96107 H -2.08235 -0.20825 1.76461 H -0.28988 -1.43262 0.70355 H 2.03593 -0.48572 1.16872 H 1.37524 1.13757 1.18802 Iteration 1 RMS(Cart)= 0.08486830 RMS(Int)= 0.22014901 Iteration 2 RMS(Cart)= 0.05234348 RMS(Int)= 0.15835262 Iteration 3 RMS(Cart)= 0.05585341 RMS(Int)= 0.10830899 Iteration 4 RMS(Cart)= 0.05798103 RMS(Int)= 0.06629293 Iteration 5 RMS(Cart)= 0.05012632 RMS(Int)= 0.03198336 Iteration 6 RMS(Cart)= 0.03674210 RMS(Int)= 0.01694322 Iteration 7 RMS(Cart)= 0.00064236 RMS(Int)= 0.01693923 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01693923 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01693923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3904 1.5534 3.2273 estimate D2E/DX2 ! ! R7 R(3,10) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R8 R(3,11) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,12) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R11 R(4,13) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R15 R(6,16) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(1,6) 2.3897 3.2267 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.4346 121.8231 112.8526 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.4561 121.8672 112.7427 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.5888 116.3095 107.7218 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7731 124.815 124.8148 estimate D2E/DX2 ! ! A5 A(1,2,9) 117.6094 119.6768 115.4997 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.61 115.5 119.6776 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1715 99.9945 64.0878 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4512 112.7408 121.8668 estimate D2E/DX2 ! ! A9 A(2,3,11) 119.4327 112.8527 121.8234 estimate D2E/DX2 ! ! A10 A(4,3,10) 103.7992 111.1985 98.0847 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.1021 112.3062 108.8617 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.587 107.722 116.3095 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1715 99.9945 64.0878 estimate D2E/DX2 ! ! A14 A(3,4,12) 110.1021 112.3062 108.8617 estimate D2E/DX2 ! ! A15 A(3,4,13) 103.7992 111.1985 98.0847 estimate D2E/DX2 ! ! A16 A(5,4,12) 119.4327 112.8527 121.8234 estimate D2E/DX2 ! ! A17 A(5,4,13) 120.4512 112.7408 121.8668 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.587 107.722 116.3095 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7731 124.815 124.8148 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.61 115.5 119.6776 estimate D2E/DX2 ! ! A21 A(6,5,14) 117.6094 119.6768 115.4997 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.4561 121.8672 112.7427 estimate D2E/DX2 ! ! A23 A(5,6,16) 119.4346 121.8231 112.8526 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.5888 116.3095 107.7218 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1846 64.1047 100.0055 estimate D2E/DX2 ! ! A26 A(6,1,7) 110.0944 108.8503 112.3033 estimate D2E/DX2 ! ! A27 A(6,1,8) 103.778 98.0508 111.1888 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1846 64.1047 100.0055 estimate D2E/DX2 ! ! A29 A(1,6,15) 103.778 98.0508 111.1888 estimate D2E/DX2 ! ! A30 A(1,6,16) 110.0944 108.8503 112.3033 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -3.4788 -1.0846 -4.8124 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 177.5488 -179.9958 176.2174 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -153.3415 179.0852 -127.145 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 27.686 0.174 53.8848 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.2223 -114.6827 -95.8875 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 153.3309 127.1541 -179.1159 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 3.4869 4.8227 1.0912 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 73.7502 64.2692 83.0427 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -27.6967 -53.894 -0.1857 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -177.5406 -176.2254 -179.9786 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 118.5471 119.9036 116.9704 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -119.5384 -119.2983 -121.5899 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 119.5384 119.2983 121.5899 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -121.9144 -120.7981 -121.4397 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -118.5471 -119.9036 -116.9704 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 121.9144 120.7981 121.4397 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.2223 114.6827 95.8875 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -73.7502 -64.2692 -83.0427 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -3.4869 -4.8227 -1.0912 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 177.5406 176.2254 179.9786 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -153.3309 -127.1541 179.1159 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 27.6967 53.894 0.1857 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 153.3415 -179.0852 127.145 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 3.4788 1.0846 4.8124 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -27.686 -0.174 -53.8848 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -177.5488 179.9958 -176.2174 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.2289 95.8896 114.6959 estimate D2E/DX2 ! ! D31 D(6,1,2,9) -73.7435 -83.0216 -64.2743 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,15) 119.5466 121.6045 119.3024 estimate D2E/DX2 ! ! D34 D(2,1,6,16) -118.5532 -116.9766 -119.9086 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 118.5532 116.9766 119.9086 estimate D2E/DX2 ! ! D36 D(7,1,6,15) -121.9002 -121.4189 -120.789 estimate D2E/DX2 ! ! D37 D(7,1,6,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(8,1,6,5) -119.5466 -121.6045 -119.3024 estimate D2E/DX2 ! ! D39 D(8,1,6,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(8,1,6,16) 121.9002 121.4189 120.789 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.2289 -95.8896 -114.6959 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 73.7435 83.0216 64.2743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.226790 -0.314659 -1.194855 2 6 0 -0.035762 0.420003 -1.002780 3 6 0 1.266520 -0.092069 -1.195176 4 6 0 1.266520 -0.092069 1.195176 5 6 0 -0.035762 0.420003 1.002780 6 6 0 -1.226790 -0.314659 1.194855 7 1 0 -1.171703 -1.327136 -1.565805 8 1 0 -2.145636 0.190187 -1.451940 9 1 0 -0.126808 1.440262 -0.670248 10 1 0 2.081250 0.567598 -1.452649 11 1 0 1.391523 -1.098257 -1.566261 12 1 0 1.391523 -1.098257 1.566261 13 1 0 2.081250 0.567598 1.452649 14 1 0 -0.126808 1.440262 0.670248 15 1 0 -2.145636 0.190187 1.451940 16 1 0 -1.171703 -1.327136 1.565806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412504 0.000000 3 C 2.503226 1.412506 0.000000 4 C 3.460981 2.605603 2.390351 0.000000 5 C 2.605356 2.005561 2.605603 1.412506 0.000000 6 C 2.389710 2.605356 3.460981 2.503226 1.412504 7 H 1.079699 2.158670 2.758204 3.885015 3.307641 8 H 1.079463 2.169361 3.433425 4.327782 3.245002 9 H 2.136568 1.076938 2.136575 2.787330 1.961694 10 H 3.433360 2.169310 1.079462 2.847792 3.245405 11 H 2.758176 2.158649 1.079697 2.941696 3.307904 12 H 3.885017 3.307904 2.941696 1.079697 2.158649 13 H 4.327908 3.245405 2.847792 1.079462 2.169310 14 H 2.787171 1.961694 2.787330 2.136575 1.076938 15 H 2.846870 3.245002 4.327782 3.433425 2.169361 16 H 2.940985 3.307641 3.885015 2.758204 2.158670 6 7 8 9 10 6 C 0.000000 7 H 2.940985 0.000000 8 H 2.846870 1.806593 0.000000 9 H 2.787171 3.090683 2.499880 0.000000 10 H 4.327908 3.766235 4.243702 2.499843 0.000000 11 H 3.885017 2.573425 3.766252 3.090671 1.806572 12 H 2.758176 4.053684 4.825051 3.708286 3.516335 13 H 3.433360 4.825224 5.142533 3.184926 2.905298 14 H 2.136568 3.708131 3.184657 1.340497 3.184926 15 H 1.079463 3.515338 2.903880 3.184657 5.142533 16 H 1.079699 3.131611 3.515338 3.708131 4.825224 11 12 13 14 15 11 H 0.000000 12 H 3.132522 0.000000 13 H 3.516335 1.806572 0.000000 14 H 3.708286 3.090671 2.499843 0.000000 15 H 4.825051 3.766252 4.243702 2.499880 0.000000 16 H 4.053684 2.573425 3.766235 3.090683 1.806593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736621 1.031025 1.194855 2 6 0 -0.382927 0.191448 1.002780 3 6 0 -0.382927 -1.207893 1.195176 4 6 0 -0.382927 -1.207893 -1.195176 5 6 0 -0.382927 0.191448 -1.002780 6 6 0 0.736621 1.031025 -1.194855 7 1 0 1.658714 0.609255 1.565806 8 1 0 0.603033 2.070881 1.451940 9 1 0 -1.299103 0.649531 0.670248 10 1 0 -1.294979 -1.724716 1.452649 11 1 0 0.507728 -1.692429 1.566261 12 1 0 0.507728 -1.692429 -1.566261 13 1 0 -1.294979 -1.724716 -1.452649 14 1 0 -1.299103 0.649531 -0.670248 15 1 0 0.603033 2.070881 -1.451940 16 1 0 1.658714 0.609255 -1.565806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3172786 3.9171497 2.3839383 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5688953216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.442740627 A.U. after 14 cycles Convg = 0.1473D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17341 -11.17235 -11.17151 -11.17108 -11.17059 Alpha occ. eigenvalues -- -11.17031 -1.10979 -1.01757 -0.92855 -0.87979 Alpha occ. eigenvalues -- -0.81923 -0.71518 -0.66627 -0.61345 -0.60487 Alpha occ. eigenvalues -- -0.56938 -0.53893 -0.53812 -0.51163 -0.49303 Alpha occ. eigenvalues -- -0.45412 -0.27052 -0.24897 Alpha virt. eigenvalues -- 0.10714 0.11352 0.24323 0.29531 0.31161 Alpha virt. eigenvalues -- 0.31969 0.34951 0.35067 0.36366 0.36565 Alpha virt. eigenvalues -- 0.37148 0.39872 0.48496 0.50259 0.54410 Alpha virt. eigenvalues -- 0.57975 0.62469 0.82478 0.85914 0.95254 Alpha virt. eigenvalues -- 0.96758 0.98253 1.02412 1.02930 1.03743 Alpha virt. eigenvalues -- 1.04893 1.06982 1.10979 1.16298 1.23461 Alpha virt. eigenvalues -- 1.25114 1.25134 1.26113 1.31590 1.32218 Alpha virt. eigenvalues -- 1.36004 1.36206 1.36923 1.37619 1.38153 Alpha virt. eigenvalues -- 1.45304 1.45427 1.60312 1.62374 1.77636 Alpha virt. eigenvalues -- 1.78639 1.79170 2.06657 2.13618 2.38447 Alpha virt. eigenvalues -- 3.02209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268595 0.469674 -0.075086 -0.004821 -0.061338 0.032171 2 C 0.469674 5.846318 0.469956 -0.061321 -0.501664 -0.061338 3 C -0.075086 0.469956 5.268428 0.031941 -0.061321 -0.004821 4 C -0.004821 -0.061321 0.031941 5.268428 0.469956 -0.075086 5 C -0.061338 -0.501664 -0.061321 0.469956 5.846318 0.469674 6 C 0.032171 -0.061338 -0.004821 -0.075086 0.469674 5.268595 7 H 0.395335 -0.052640 0.000212 0.000146 0.001204 -0.001026 8 H 0.391520 -0.048742 0.002045 -0.000019 0.000564 -0.001845 9 H -0.044284 0.419902 -0.044261 0.001596 -0.038677 0.001597 10 H 0.002046 -0.048746 0.391519 -0.001833 0.000563 -0.000019 11 H 0.000211 -0.052652 0.395340 -0.001018 0.001204 0.000146 12 H 0.000146 0.001204 -0.001018 0.395340 -0.052652 0.000211 13 H -0.000019 0.000563 -0.001833 0.391519 -0.048746 0.002046 14 H 0.001597 -0.038677 0.001596 -0.044261 0.419902 -0.044284 15 H -0.001845 0.000564 -0.000019 0.002045 -0.048742 0.391520 16 H -0.001026 0.001204 0.000146 0.000212 -0.052640 0.395335 7 8 9 10 11 12 1 C 0.395335 0.391520 -0.044284 0.002046 0.000211 0.000146 2 C -0.052640 -0.048742 0.419902 -0.048746 -0.052652 0.001204 3 C 0.000212 0.002045 -0.044261 0.391519 0.395340 -0.001018 4 C 0.000146 -0.000019 0.001596 -0.001833 -0.001018 0.395340 5 C 0.001204 0.000564 -0.038677 0.000563 0.001204 -0.052652 6 C -0.001026 -0.001845 0.001597 -0.000019 0.000146 0.000211 7 H 0.470214 -0.025684 0.002059 0.000011 0.001568 -0.000015 8 H -0.025684 0.468034 -0.001321 -0.000051 0.000011 0.000001 9 H 0.002059 -0.001321 0.482126 -0.001324 0.002059 -0.000068 10 H 0.000011 -0.000051 -0.001324 0.468086 -0.025697 0.000005 11 H 0.001568 0.000011 0.002059 -0.025697 0.470282 -0.000146 12 H -0.000015 0.000001 -0.000068 0.000005 -0.000146 0.470282 13 H 0.000001 -0.000001 0.000112 -0.000128 0.000005 -0.025697 14 H -0.000068 0.000112 -0.020311 0.000112 -0.000068 0.002059 15 H 0.000005 -0.000129 0.000112 -0.000001 0.000001 0.000011 16 H -0.000146 0.000005 -0.000068 0.000001 -0.000015 0.001568 13 14 15 16 1 C -0.000019 0.001597 -0.001845 -0.001026 2 C 0.000563 -0.038677 0.000564 0.001204 3 C -0.001833 0.001596 -0.000019 0.000146 4 C 0.391519 -0.044261 0.002045 0.000212 5 C -0.048746 0.419902 -0.048742 -0.052640 6 C 0.002046 -0.044284 0.391520 0.395335 7 H 0.000001 -0.000068 0.000005 -0.000146 8 H -0.000001 0.000112 -0.000129 0.000005 9 H 0.000112 -0.020311 0.000112 -0.000068 10 H -0.000128 0.000112 -0.000001 0.000001 11 H 0.000005 -0.000068 0.000001 -0.000015 12 H -0.025697 0.002059 0.000011 0.001568 13 H 0.468086 -0.001324 -0.000051 0.000011 14 H -0.001324 0.482126 -0.001321 0.002059 15 H -0.000051 -0.001321 0.468034 -0.025684 16 H 0.000011 0.002059 -0.025684 0.470214 Mulliken atomic charges: 1 1 C -0.372875 2 C -0.343606 3 C -0.372822 4 C -0.372822 5 C -0.343606 6 C -0.372875 7 H 0.208826 8 H 0.215501 9 H 0.240752 10 H 0.215455 11 H 0.208770 12 H 0.208770 13 H 0.215455 14 H 0.240752 15 H 0.215501 16 H 0.208826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051452 2 C -0.102854 3 C 0.051402 4 C 0.051402 5 C -0.102854 6 C 0.051452 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.1455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2874 Y= 0.1458 Z= 0.0000 Tot= 0.3222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6638 YY= -36.8050 ZZ= -43.1618 XY= -0.0929 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2130 YY= 2.0719 ZZ= -4.2849 XY= -0.0929 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4426 YYY= 3.1623 ZZZ= 0.0000 XYY= -1.0192 XXY= -1.9187 XXZ= 0.0000 XZZ= 5.3508 YZZ= -2.6781 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.1875 YYYY= -283.3188 ZZZZ= -413.3343 XXXY= -48.7508 XXXZ= 0.0000 YYYX= -46.6827 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.1835 XXZZ= -80.7224 YYZZ= -98.5761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9021 N-N= 2.285688953216D+02 E-N=-9.950910473998D+02 KE= 2.310851117361D+02 Symmetry A' KE= 1.150269514238D+02 Symmetry A" KE= 1.160581603123D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039928838 0.019144371 -0.007772471 2 6 0.002718530 -0.029234680 -0.162889978 3 6 -0.042831550 0.011833809 -0.007913310 4 6 -0.042831550 0.011833809 0.007913310 5 6 0.002718531 -0.029234678 0.162889979 6 6 0.039928838 0.019144371 0.007772471 7 1 0.003080919 0.001764231 0.007269108 8 1 0.002024316 0.001750623 0.015848336 9 1 0.000695326 -0.007801792 -0.053299656 10 1 -0.002277988 0.001362901 0.015885698 11 1 -0.003338392 0.001180536 0.007283025 12 1 -0.003338392 0.001180536 -0.007283025 13 1 -0.002277988 0.001362901 -0.015885698 14 1 0.000695326 -0.007801792 0.053299656 15 1 0.002024316 0.001750623 -0.015848336 16 1 0.003080919 0.001764231 -0.007269108 ------------------------------------------------------------------- Cartesian Forces: Max 0.162889979 RMS 0.038190639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092836100 RMS 0.031527183 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01924 0.01924 0.03319 Eigenvalues --- 0.03363 0.03885 0.04291 0.05201 0.05207 Eigenvalues --- 0.05215 0.05344 0.05606 0.06105 0.07399 Eigenvalues --- 0.07699 0.07752 0.08067 0.08208 0.08697 Eigenvalues --- 0.08728 0.10219 0.10327 0.12363 0.15989 Eigenvalues --- 0.15997 0.17491 0.21968 0.36029 0.36031 Eigenvalues --- 0.36031 0.36031 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38859 0.41382 Eigenvalues --- 0.42742 0.436091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D18 D40 D36 D15 1 0.22601 0.22598 0.22156 0.22156 0.22151 D19 D39 D16 D35 D34 1 0.22151 0.21710 0.21704 0.19908 0.19908 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06607 -0.06607 -0.00009 0.05606 2 R2 0.00345 -0.00345 0.00000 0.01824 3 R3 0.00416 -0.00416 -0.02513 0.01924 4 R4 -0.06607 0.06607 0.00000 0.01924 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57359 -0.57359 -0.06446 0.03363 7 R7 -0.00416 0.00416 0.00000 0.03885 8 R8 -0.00345 0.00345 0.06562 0.04291 9 R9 -0.06607 0.06607 0.00000 0.05201 10 R10 -0.00345 0.00345 0.01079 0.05207 11 R11 -0.00416 0.00416 0.00000 0.05215 12 R12 0.06607 -0.06607 0.00004 0.05344 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00416 -0.00416 0.00002 0.06105 15 R15 0.00345 -0.00345 0.00000 0.07399 16 R16 -0.57363 0.57363 -0.00264 0.07699 17 A1 -0.02758 0.02758 0.00003 0.07752 18 A2 -0.02825 0.02825 0.00000 0.08067 19 A3 -0.02605 0.02605 -0.00547 0.08208 20 A4 0.00000 0.00000 0.00000 0.08697 21 A5 -0.01314 0.01314 -0.00002 0.08728 22 A6 0.01314 -0.01314 0.00000 0.10219 23 A7 -0.11187 0.11187 -0.07541 0.10327 24 A8 0.02825 -0.02825 0.00000 0.12363 25 A9 0.02758 -0.02758 0.00001 0.15989 26 A10 -0.04183 0.04183 0.00000 0.15997 27 A11 -0.00820 0.00820 0.00000 0.17491 28 A12 0.02606 -0.02606 0.04947 0.21968 29 A13 -0.11187 0.11187 -0.00026 0.36029 30 A14 -0.00820 0.00820 0.00000 0.36031 31 A15 -0.04183 0.04183 -0.00398 0.36031 32 A16 0.02758 -0.02758 0.00000 0.36031 33 A17 0.02825 -0.02825 -0.00010 0.36057 34 A18 0.02606 -0.02606 0.00000 0.36059 35 A19 0.00000 0.00000 -0.00468 0.36059 36 A20 0.01314 -0.01314 0.00000 0.36059 37 A21 -0.01314 0.01314 -0.01691 0.36367 38 A22 -0.02825 0.02825 0.00000 0.36367 39 A23 -0.02758 0.02758 0.00000 0.38859 40 A24 -0.02605 0.02605 0.00000 0.41382 41 A25 0.11185 -0.11185 -0.00009 0.42742 42 A26 0.00823 -0.00823 -0.06453 0.43609 43 A27 0.04190 -0.04190 0.000001000.00000 44 A28 0.11185 -0.11185 0.000001000.00000 45 A29 0.04190 -0.04190 0.000001000.00000 46 A30 0.00823 -0.00823 0.000001000.00000 47 D1 -0.01314 0.01314 0.000001000.00000 48 D2 -0.01332 0.01332 0.000001000.00000 49 D3 0.16969 -0.16969 0.000001000.00000 50 D4 0.16950 -0.16950 0.000001000.00000 51 D5 0.05644 -0.05644 0.000001000.00000 52 D6 0.16956 -0.16956 0.000001000.00000 53 D7 -0.01315 0.01315 0.000001000.00000 54 D8 0.05638 -0.05638 0.000001000.00000 55 D9 0.16949 -0.16949 0.000001000.00000 56 D10 -0.01321 0.01321 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00919 0.00919 0.000001000.00000 59 D13 -0.00702 0.00702 0.000001000.00000 60 D14 0.00702 -0.00702 0.000001000.00000 61 D15 -0.00217 0.00217 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00919 -0.00919 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00217 -0.00217 0.000001000.00000 66 D20 -0.05644 0.05644 0.000001000.00000 67 D21 -0.05638 0.05638 0.000001000.00000 68 D22 0.01315 -0.01315 0.000001000.00000 69 D23 0.01321 -0.01321 0.000001000.00000 70 D24 -0.16956 0.16956 0.000001000.00000 71 D25 -0.16949 0.16949 0.000001000.00000 72 D26 -0.16969 0.16969 0.000001000.00000 73 D27 0.01314 -0.01314 0.000001000.00000 74 D28 -0.16950 0.16950 0.000001000.00000 75 D29 0.01332 -0.01332 0.000001000.00000 76 D30 0.05647 -0.05647 0.000001000.00000 77 D31 0.05629 -0.05629 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00705 0.00705 0.000001000.00000 80 D34 -0.00919 0.00919 0.000001000.00000 81 D35 0.00919 -0.00919 0.000001000.00000 82 D36 0.00213 -0.00213 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00705 -0.00705 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00213 0.00213 0.000001000.00000 87 D41 -0.05647 0.05647 0.000001000.00000 88 D42 -0.05629 0.05629 0.000001000.00000 RFO step: Lambda0=5.605738373D-02 Lambda=-1.07054417D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02949245 RMS(Int)= 0.00047032 Iteration 2 RMS(Cart)= 0.00067860 RMS(Int)= 0.00019614 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019614 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66925 -0.06446 0.00000 -0.01985 -0.01985 2.64940 R2 2.04033 -0.00399 0.00000 -0.00104 -0.00104 2.03930 R3 2.03989 -0.00468 0.00000 -0.00125 -0.00125 2.03864 R4 2.66925 -0.06460 0.00000 0.01979 0.01979 2.68904 R5 2.03512 -0.02391 0.00000 -0.00001 -0.00001 2.03511 R6 4.51711 0.09284 0.00000 -0.17193 -0.17193 4.34518 R7 2.03989 -0.00468 0.00000 0.00124 0.00124 2.04113 R8 2.04033 -0.00399 0.00000 0.00103 0.00103 2.04136 R9 2.66925 -0.06460 0.00000 0.01979 0.01979 2.68904 R10 2.04033 -0.00399 0.00000 0.00103 0.00103 2.04136 R11 2.03989 -0.00468 0.00000 0.00124 0.00124 2.04113 R12 2.66925 -0.06446 0.00000 -0.01985 -0.01985 2.64940 R13 2.03512 -0.02391 0.00000 -0.00001 -0.00001 2.03511 R14 2.03989 -0.00468 0.00000 -0.00125 -0.00125 2.03864 R15 2.04033 -0.00399 0.00000 -0.00104 -0.00104 2.03930 R16 4.51590 0.09275 0.00000 0.17223 0.17222 4.68812 A1 2.08453 -0.00779 0.00000 0.00827 0.00786 2.09238 A2 2.10236 -0.00504 0.00000 0.00847 0.00783 2.11018 A3 1.98250 0.01070 0.00000 0.00782 0.00751 1.99001 A4 2.17770 0.04552 0.00000 0.00003 0.00004 2.17774 A5 2.05267 -0.02295 0.00000 0.00393 0.00392 2.05660 A6 2.05268 -0.02296 0.00000 -0.00396 -0.00396 2.04872 A7 1.43416 0.03925 0.00000 0.03361 0.03359 1.46775 A8 2.10227 -0.00504 0.00000 -0.00848 -0.00912 2.09315 A9 2.08449 -0.00778 0.00000 -0.00828 -0.00869 2.07580 A10 1.81164 0.01083 0.00000 0.01256 0.01272 1.82436 A11 1.92164 -0.04779 0.00000 0.00241 0.00251 1.92416 A12 1.98247 0.01071 0.00000 -0.00781 -0.00813 1.97434 A13 1.43416 0.03925 0.00000 0.03361 0.03359 1.46775 A14 1.92164 -0.04779 0.00000 0.00241 0.00251 1.92416 A15 1.81164 0.01083 0.00000 0.01256 0.01272 1.82436 A16 2.08449 -0.00778 0.00000 -0.00828 -0.00869 2.07580 A17 2.10227 -0.00504 0.00000 -0.00848 -0.00912 2.09315 A18 1.98247 0.01071 0.00000 -0.00781 -0.00813 1.97434 A19 2.17770 0.04552 0.00000 0.00003 0.00004 2.17774 A20 2.05268 -0.02296 0.00000 -0.00396 -0.00396 2.04872 A21 2.05267 -0.02295 0.00000 0.00393 0.00392 2.05660 A22 2.10236 -0.00504 0.00000 0.00847 0.00783 2.11018 A23 2.08453 -0.00779 0.00000 0.00827 0.00786 2.09238 A24 1.98250 0.01070 0.00000 0.00782 0.00751 1.99001 A25 1.43439 0.03928 0.00000 -0.03351 -0.03354 1.40086 A26 1.92151 -0.04779 0.00000 -0.00252 -0.00242 1.91909 A27 1.81127 0.01083 0.00000 -0.01256 -0.01238 1.79889 A28 1.43439 0.03928 0.00000 -0.03351 -0.03354 1.40086 A29 1.81127 0.01083 0.00000 -0.01256 -0.01238 1.79889 A30 1.92151 -0.04779 0.00000 -0.00252 -0.00242 1.91909 D1 -0.06072 -0.03048 0.00000 0.00389 0.00398 -0.05674 D2 3.09881 -0.00381 0.00000 0.00398 0.00408 3.10289 D3 -2.67631 -0.02903 0.00000 -0.05095 -0.05108 -2.72740 D4 0.48321 -0.00236 0.00000 -0.05086 -0.05098 0.43223 D5 -1.83648 0.06419 0.00000 -0.01684 -0.01687 -1.85334 D6 2.67613 0.02906 0.00000 -0.05082 -0.05067 2.62546 D7 0.06086 0.03047 0.00000 0.00400 0.00388 0.06474 D8 1.28718 0.03752 0.00000 -0.01686 -0.01689 1.27029 D9 -0.48340 0.00240 0.00000 -0.05084 -0.05069 -0.53409 D10 -3.09867 0.00380 0.00000 0.00398 0.00386 -3.09481 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06904 0.00309 0.00000 0.00276 0.00273 2.07177 D13 -2.08634 -0.00263 0.00000 0.00210 0.00190 -2.08443 D14 2.08634 0.00263 0.00000 -0.00210 -0.00190 2.08443 D15 -2.12781 0.00572 0.00000 0.00066 0.00083 -2.12698 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06904 -0.00309 0.00000 -0.00276 -0.00273 -2.07177 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12781 -0.00572 0.00000 -0.00066 -0.00083 2.12698 D20 1.83648 -0.06419 0.00000 0.01684 0.01687 1.85334 D21 -1.28718 -0.03752 0.00000 0.01686 0.01689 -1.27029 D22 -0.06086 -0.03047 0.00000 -0.00400 -0.00388 -0.06474 D23 3.09867 -0.00380 0.00000 -0.00398 -0.00386 3.09481 D24 -2.67613 -0.02906 0.00000 0.05082 0.05067 -2.62546 D25 0.48340 -0.00240 0.00000 0.05084 0.05069 0.53409 D26 2.67631 0.02903 0.00000 0.05095 0.05108 2.72740 D27 0.06072 0.03048 0.00000 -0.00389 -0.00398 0.05674 D28 -0.48321 0.00236 0.00000 0.05086 0.05098 -0.43223 D29 -3.09881 0.00381 0.00000 -0.00398 -0.00408 -3.10289 D30 1.83659 -0.06418 0.00000 -0.01703 -0.01702 1.81957 D31 -1.28707 -0.03751 0.00000 -0.01694 -0.01692 -1.30399 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08648 0.00262 0.00000 0.00212 0.00231 2.08879 D34 -2.06914 -0.00308 0.00000 0.00275 0.00278 -2.06636 D35 2.06914 0.00308 0.00000 -0.00275 -0.00278 2.06636 D36 -2.12756 0.00570 0.00000 -0.00063 -0.00047 -2.12803 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.08648 -0.00262 0.00000 -0.00212 -0.00231 -2.08879 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.12756 -0.00570 0.00000 0.00063 0.00047 2.12803 D41 -1.83659 0.06418 0.00000 0.01703 0.01702 -1.81957 D42 1.28707 0.03751 0.00000 0.01694 0.01692 1.30399 Item Value Threshold Converged? Maximum Force 0.092836 0.000450 NO RMS Force 0.031527 0.000300 NO Maximum Displacement 0.086110 0.001800 NO RMS Displacement 0.029500 0.001200 NO Predicted change in Energy= 2.449884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221738 -0.307735 -1.240423 2 6 0 -0.046571 0.419157 -1.003312 3 6 0 1.271044 -0.097889 -1.149686 4 6 0 1.271044 -0.097889 1.149686 5 6 0 -0.046571 0.419157 1.003312 6 6 0 -1.221738 -0.307735 1.240423 7 1 0 -1.162554 -1.320362 -1.608728 8 1 0 -2.144528 0.195022 -1.484361 9 1 0 -0.144449 1.438785 -0.670805 10 1 0 2.081945 0.562174 -1.420642 11 1 0 1.399442 -1.103223 -1.523506 12 1 0 1.399442 -1.103223 1.523506 13 1 0 2.081945 0.562174 1.420642 14 1 0 -0.144449 1.438785 0.670805 15 1 0 -2.144528 0.195022 1.484361 16 1 0 -1.162554 -1.320362 1.608728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402002 0.000000 3 C 2.503244 1.422980 0.000000 4 C 3.459858 2.576595 2.299372 0.000000 5 C 2.635096 2.006623 2.576595 1.422980 0.000000 6 C 2.480845 2.635096 3.459858 2.503244 1.402002 7 H 1.079150 2.153572 2.761803 3.876298 3.330780 8 H 1.078801 2.164040 3.444407 4.323209 3.261928 9 H 2.129635 1.076932 2.143435 2.771132 1.962623 10 H 3.421044 2.173752 1.080121 2.774857 3.229022 11 H 2.753819 2.163145 1.080243 2.858870 3.285331 12 H 3.891360 3.285331 2.858870 1.080243 2.163145 13 H 4.330396 3.229022 2.774857 1.080121 2.173752 14 H 2.804224 1.962623 2.771132 2.143435 1.076932 15 H 2.920403 3.261928 4.323209 3.444407 2.164040 16 H 3.024331 3.330780 3.876298 2.761803 2.153572 6 7 8 9 10 6 C 0.000000 7 H 3.024331 0.000000 8 H 2.920403 1.810008 0.000000 9 H 2.804224 3.086929 2.491814 0.000000 10 H 4.330396 3.755807 4.242869 2.507495 0.000000 11 H 3.891360 2.572593 3.774480 3.093946 1.802759 12 H 2.753819 4.052390 4.826223 3.695999 3.450705 13 H 3.421044 4.821597 5.141684 3.177960 2.841284 14 H 2.129635 3.720981 3.192492 1.341610 3.177960 15 H 1.078801 3.581600 2.968721 3.192492 5.141684 16 H 1.079150 3.217456 3.581600 3.720981 4.821597 11 12 13 14 15 11 H 0.000000 12 H 3.047012 0.000000 13 H 3.450705 1.802759 0.000000 14 H 3.695999 3.093946 2.507495 0.000000 15 H 4.826223 3.774480 4.242869 2.491814 0.000000 16 H 4.052390 2.572593 3.755807 3.086929 1.810008 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387445 -1.199280 1.240423 2 6 0 0.387445 0.182526 1.003312 3 6 0 -0.745404 1.031112 1.149686 4 6 0 -0.745404 1.031112 -1.149686 5 6 0 0.387445 0.182526 -1.003312 6 6 0 0.387445 -1.199280 -1.240423 7 1 0 -0.504884 -1.681633 1.608728 8 1 0 1.300447 -1.719601 1.484361 9 1 0 1.306083 0.635655 0.670805 10 1 0 -0.610620 2.067971 1.420642 11 1 0 -1.667941 0.611458 1.523506 12 1 0 -1.667941 0.611458 -1.523506 13 1 0 -0.610620 2.067971 -1.420642 14 1 0 1.306083 0.635655 -0.670805 15 1 0 1.300447 -1.719601 -1.484361 16 1 0 -0.504884 -1.681633 -1.608728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3216253 3.9129193 2.3835643 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6022648250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.449012640 A.U. after 14 cycles Convg = 0.9599D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056872817 0.031160068 -0.031207317 2 6 -0.033764517 -0.031003558 -0.158709842 3 6 -0.019409798 0.002034072 0.021569876 4 6 -0.019409798 0.002034071 -0.021569876 5 6 -0.033764517 -0.031003556 0.158709843 6 6 0.056872817 0.031160069 0.031207317 7 1 0.002615102 0.000966236 0.007745939 8 1 0.000443189 0.000836529 0.018593348 9 1 0.001146994 -0.007641548 -0.053320195 10 1 -0.004078843 0.001764638 0.011671124 11 1 -0.003824942 0.001883562 0.006496141 12 1 -0.003824942 0.001883562 -0.006496141 13 1 -0.004078844 0.001764637 -0.011671124 14 1 0.001146994 -0.007641547 0.053320195 15 1 0.000443189 0.000836529 -0.018593348 16 1 0.002615102 0.000966236 -0.007745939 ------------------------------------------------------------------- Cartesian Forces: Max 0.158709843 RMS 0.039183891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110101363 RMS 0.031279959 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.13183 0.00752 0.01821 0.01924 0.01924 Eigenvalues --- 0.03312 0.03318 0.03888 0.04150 0.05036 Eigenvalues --- 0.05070 0.05398 0.05452 0.05908 0.07353 Eigenvalues --- 0.07631 0.07774 0.08117 0.08163 0.08637 Eigenvalues --- 0.08685 0.10241 0.10334 0.12366 0.15961 Eigenvalues --- 0.15997 0.17506 0.21933 0.33856 0.36030 Eigenvalues --- 0.36031 0.36031 0.36031 0.36057 0.36059 Eigenvalues --- 0.36059 0.36060 0.36367 0.36367 0.38854 Eigenvalues --- 0.41388 0.435861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D26 D3 D28 1 0.57351 -0.57350 0.17060 -0.17060 0.17037 D4 D6 D24 D9 D25 1 -0.17037 -0.16861 0.16861 -0.16860 0.16860 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06611 -0.06611 0.03943 -0.13183 2 R2 0.00345 -0.00345 0.00000 0.00752 3 R3 0.00416 -0.00416 0.00000 0.01821 4 R4 -0.06600 0.06600 -0.02509 0.01924 5 R5 0.00000 0.00000 0.00000 0.01924 6 R6 0.57350 -0.57350 0.00000 0.03312 7 R7 -0.00416 0.00416 -0.06793 0.03318 8 R8 -0.00345 0.00345 0.00000 0.03888 9 R9 -0.06600 0.06600 0.05630 0.04150 10 R10 -0.00345 0.00345 0.00000 0.05036 11 R11 -0.00416 0.00416 0.00190 0.05070 12 R12 0.06611 -0.06611 0.00000 0.05398 13 R13 0.00000 0.00000 0.00727 0.05452 14 R14 0.00416 -0.00416 0.00986 0.05908 15 R15 0.00345 -0.00345 0.00000 0.07353 16 R16 -0.57351 0.57351 -0.00944 0.07631 17 A1 -0.02484 0.02484 -0.00825 0.07774 18 A2 -0.02400 0.02400 0.00000 0.08117 19 A3 -0.02400 0.02400 -0.00087 0.08163 20 A4 0.00017 -0.00017 -0.00458 0.08637 21 A5 -0.01322 0.01322 0.00000 0.08685 22 A6 0.01306 -0.01306 0.00000 0.10241 23 A7 -0.11171 0.11171 -0.07295 0.10334 24 A8 0.03254 -0.03254 0.00000 0.12366 25 A9 0.03037 -0.03037 0.00279 0.15961 26 A10 -0.04300 0.04300 0.00000 0.15997 27 A11 -0.00897 0.00897 0.00000 0.17506 28 A12 0.02818 -0.02818 0.04812 0.21933 29 A13 -0.11171 0.11171 0.02036 0.33856 30 A14 -0.00897 0.00897 -0.00139 0.36030 31 A15 -0.04300 0.04300 0.00000 0.36031 32 A16 0.03037 -0.03037 0.00000 0.36031 33 A17 0.03254 -0.03254 -0.00380 0.36031 34 A18 0.02818 -0.02818 0.00000 0.36057 35 A19 0.00017 -0.00017 0.00000 0.36059 36 A20 0.01306 -0.01306 0.00000 0.36059 37 A21 -0.01322 0.01322 -0.00492 0.36060 38 A22 -0.02400 0.02400 0.00000 0.36367 39 A23 -0.02484 0.02484 -0.01700 0.36367 40 A24 -0.02400 0.02400 0.00000 0.38854 41 A25 0.11209 -0.11209 0.00000 0.41388 42 A26 0.00765 -0.00765 -0.06325 0.43586 43 A27 0.04070 -0.04070 0.000001000.00000 44 A28 0.11209 -0.11209 0.000001000.00000 45 A29 0.04070 -0.04070 0.000001000.00000 46 A30 0.00765 -0.00765 0.000001000.00000 47 D1 -0.01378 0.01378 0.000001000.00000 48 D2 -0.01402 0.01402 0.000001000.00000 49 D3 0.17060 -0.17060 0.000001000.00000 50 D4 0.17037 -0.17037 0.000001000.00000 51 D5 0.05662 -0.05662 0.000001000.00000 52 D6 0.16861 -0.16861 0.000001000.00000 53 D7 -0.01242 0.01242 0.000001000.00000 54 D8 0.05661 -0.05661 0.000001000.00000 55 D9 0.16860 -0.16860 0.000001000.00000 56 D10 -0.01243 0.01243 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00893 0.00893 0.000001000.00000 59 D13 -0.00573 0.00573 0.000001000.00000 60 D14 0.00573 -0.00573 0.000001000.00000 61 D15 -0.00320 0.00320 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00893 -0.00893 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00320 -0.00320 0.000001000.00000 66 D20 -0.05662 0.05662 0.000001000.00000 67 D21 -0.05661 0.05661 0.000001000.00000 68 D22 0.01242 -0.01242 0.000001000.00000 69 D23 0.01243 -0.01243 0.000001000.00000 70 D24 -0.16861 0.16861 0.000001000.00000 71 D25 -0.16860 0.16860 0.000001000.00000 72 D26 -0.17060 0.17060 0.000001000.00000 73 D27 0.01378 -0.01378 0.000001000.00000 74 D28 -0.17037 0.17037 0.000001000.00000 75 D29 0.01402 -0.01402 0.000001000.00000 76 D30 0.05648 -0.05648 0.000001000.00000 77 D31 0.05625 -0.05625 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00836 0.00836 0.000001000.00000 80 D34 -0.00945 0.00945 0.000001000.00000 81 D35 0.00945 -0.00945 0.000001000.00000 82 D36 0.00109 -0.00109 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00836 -0.00836 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00109 0.00109 0.000001000.00000 87 D41 -0.05648 0.05648 0.000001000.00000 88 D42 -0.05625 0.05625 0.000001000.00000 RFO step: Lambda0=1.089308831D-02 Lambda=-1.04236952D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.05021907 RMS(Int)= 0.00108662 Iteration 2 RMS(Cart)= 0.00139061 RMS(Int)= 0.00024730 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00024729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024729 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64940 -0.08512 0.00000 -0.01935 -0.01935 2.63005 R2 2.03930 -0.00341 0.00000 -0.00097 -0.00097 2.03833 R3 2.03864 -0.00419 0.00000 -0.00118 -0.00118 2.03746 R4 2.68904 -0.03834 0.00000 -0.02241 -0.02241 2.66663 R5 2.03511 -0.02380 0.00000 -0.00922 -0.00922 2.02588 R6 4.34518 0.06706 0.00000 0.16601 0.16604 4.51123 R7 2.04113 -0.00491 0.00000 -0.00239 -0.00239 2.03874 R8 2.04136 -0.00446 0.00000 -0.00211 -0.00211 2.03925 R9 2.68904 -0.03834 0.00000 -0.02241 -0.02241 2.66663 R10 2.04136 -0.00446 0.00000 -0.00211 -0.00211 2.03925 R11 2.04113 -0.00491 0.00000 -0.00239 -0.00239 2.03874 R12 2.64940 -0.08512 0.00000 -0.01935 -0.01935 2.63005 R13 2.03511 -0.02380 0.00000 -0.00922 -0.00922 2.02588 R14 2.03864 -0.00419 0.00000 -0.00118 -0.00118 2.03746 R15 2.03930 -0.00341 0.00000 -0.00097 -0.00097 2.03833 R16 4.68812 0.11010 0.00000 0.05419 0.05416 4.74227 A1 2.09238 -0.00632 0.00000 -0.00797 -0.00741 2.08498 A2 2.11018 -0.00321 0.00000 -0.00588 -0.00666 2.10353 A3 1.99001 0.00969 0.00000 0.00257 0.00244 1.99246 A4 2.17774 0.04493 0.00000 0.02054 0.02053 2.19827 A5 2.05660 -0.02406 0.00000 -0.01287 -0.01303 2.04356 A6 2.04872 -0.02125 0.00000 -0.00809 -0.00826 2.04046 A7 1.46775 0.04412 0.00000 0.02644 0.02608 1.49383 A8 2.09315 -0.00717 0.00000 -0.00090 -0.00097 2.09218 A9 2.07580 -0.00914 0.00000 -0.00335 -0.00299 2.07281 A10 1.82436 0.01002 0.00000 0.00196 0.00204 1.82640 A11 1.92416 -0.04683 0.00000 -0.03919 -0.03914 1.88501 A12 1.97434 0.01115 0.00000 0.00972 0.00949 1.98383 A13 1.46775 0.04412 0.00000 0.02644 0.02608 1.49383 A14 1.92416 -0.04683 0.00000 -0.03919 -0.03914 1.88501 A15 1.82436 0.01002 0.00000 0.00196 0.00204 1.82640 A16 2.07580 -0.00914 0.00000 -0.00335 -0.00299 2.07281 A17 2.09315 -0.00717 0.00000 -0.00090 -0.00097 2.09218 A18 1.97434 0.01115 0.00000 0.00972 0.00949 1.98383 A19 2.17774 0.04493 0.00000 0.02054 0.02053 2.19827 A20 2.04872 -0.02125 0.00000 -0.00809 -0.00826 2.04046 A21 2.05660 -0.02406 0.00000 -0.01287 -0.01303 2.04356 A22 2.11018 -0.00321 0.00000 -0.00588 -0.00666 2.10353 A23 2.09238 -0.00632 0.00000 -0.00797 -0.00741 2.08498 A24 1.99001 0.00969 0.00000 0.00257 0.00244 1.99246 A25 1.40086 0.03295 0.00000 0.04812 0.04775 1.44861 A26 1.91909 -0.04709 0.00000 -0.03781 -0.03777 1.88131 A27 1.79889 0.01202 0.00000 0.01360 0.01396 1.81285 A28 1.40086 0.03295 0.00000 0.04812 0.04775 1.44861 A29 1.79889 0.01202 0.00000 0.01360 0.01396 1.81285 A30 1.91909 -0.04709 0.00000 -0.03781 -0.03777 1.88131 D1 -0.05674 -0.02885 0.00000 -0.04561 -0.04561 -0.10235 D2 3.10289 -0.00317 0.00000 -0.01672 -0.01666 3.08623 D3 -2.72740 -0.03177 0.00000 -0.01869 -0.01890 -2.74630 D4 0.43223 -0.00609 0.00000 0.01020 0.01005 0.44228 D5 -1.85334 0.06072 0.00000 0.07400 0.07410 -1.77924 D6 2.62546 0.02435 0.00000 0.05678 0.05693 2.68239 D7 0.06474 0.03051 0.00000 0.04334 0.04336 0.10810 D8 1.27029 0.03512 0.00000 0.04519 0.04515 1.31544 D9 -0.53409 -0.00125 0.00000 0.02796 0.02798 -0.50611 D10 -3.09481 0.00490 0.00000 0.01452 0.01441 -3.08040 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07177 0.00234 0.00000 0.00274 0.00242 2.07420 D13 -2.08443 -0.00342 0.00000 -0.00545 -0.00556 -2.08999 D14 2.08443 0.00342 0.00000 0.00545 0.00556 2.08999 D15 -2.12698 0.00577 0.00000 0.00819 0.00798 -2.11900 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07177 -0.00234 0.00000 -0.00274 -0.00242 -2.07420 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12698 -0.00577 0.00000 -0.00819 -0.00798 2.11900 D20 1.85334 -0.06072 0.00000 -0.07400 -0.07410 1.77924 D21 -1.27029 -0.03512 0.00000 -0.04519 -0.04515 -1.31544 D22 -0.06474 -0.03051 0.00000 -0.04334 -0.04336 -0.10810 D23 3.09481 -0.00490 0.00000 -0.01452 -0.01441 3.08040 D24 -2.62546 -0.02435 0.00000 -0.05678 -0.05693 -2.68239 D25 0.53409 0.00125 0.00000 -0.02796 -0.02798 0.50611 D26 2.72740 0.03177 0.00000 0.01869 0.01890 2.74630 D27 0.05674 0.02885 0.00000 0.04561 0.04561 0.10235 D28 -0.43223 0.00609 0.00000 -0.01020 -0.01005 -0.44228 D29 -3.10289 0.00317 0.00000 0.01672 0.01666 -3.08623 D30 1.81957 -0.06510 0.00000 -0.06283 -0.06295 1.75662 D31 -1.30399 -0.03942 0.00000 -0.03394 -0.03400 -1.33799 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08879 0.00150 0.00000 0.00121 0.00185 2.09065 D34 -2.06636 -0.00377 0.00000 -0.00687 -0.00623 -2.07259 D35 2.06636 0.00377 0.00000 0.00687 0.00623 2.07259 D36 -2.12803 0.00526 0.00000 0.00809 0.00808 -2.11995 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.08879 -0.00150 0.00000 -0.00121 -0.00185 -2.09065 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.12803 -0.00526 0.00000 -0.00809 -0.00808 2.11995 D41 -1.81957 0.06510 0.00000 0.06283 0.06295 -1.75662 D42 1.30399 0.03942 0.00000 0.03394 0.03400 1.33799 Item Value Threshold Converged? Maximum Force 0.110101 0.000450 NO RMS Force 0.031280 0.000300 NO Maximum Displacement 0.257481 0.001800 NO RMS Displacement 0.050448 0.001200 NO Predicted change in Energy=-7.010162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220271 -0.305968 -1.254752 2 6 0 -0.044113 0.418519 -1.085118 3 6 0 1.266709 -0.092596 -1.193619 4 6 0 1.266709 -0.092596 1.193619 5 6 0 -0.044113 0.418519 1.085118 6 6 0 -1.220271 -0.305968 1.254752 7 1 0 -1.168642 -1.331723 -1.584330 8 1 0 -2.139447 0.194823 -1.513186 9 1 0 -0.141503 1.449291 -0.807058 10 1 0 2.078464 0.563594 -1.466385 11 1 0 1.401394 -1.110011 -1.527147 12 1 0 1.401394 -1.110011 1.527147 13 1 0 2.078464 0.563594 1.466385 14 1 0 -0.141503 1.449291 0.807058 15 1 0 -2.139447 0.194823 1.513186 16 1 0 -1.168642 -1.331723 1.584330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391764 0.000000 3 C 2.496865 1.411121 0.000000 4 C 3.496444 2.678084 2.387239 0.000000 5 C 2.717208 2.170237 2.678084 1.411121 0.000000 6 C 2.509503 2.717208 3.496444 2.496865 1.391764 7 H 1.078638 2.139421 2.760258 3.896585 3.384356 8 H 1.078176 2.150281 3.433166 4.360195 3.345392 9 H 2.108342 1.072051 2.123654 2.891917 2.156921 10 H 3.417980 2.161422 1.078857 2.857474 3.322130 11 H 2.755687 2.149717 1.079127 2.907893 3.354076 12 H 3.906222 3.354076 2.907893 1.079127 2.149717 13 H 4.363758 3.322130 2.857474 1.078857 2.161422 14 H 2.914745 2.156921 2.891917 2.123654 1.072051 15 H 2.959249 3.345392 4.360195 3.433166 2.150281 16 H 3.019143 3.384356 3.896585 2.760258 2.139421 6 7 8 9 10 6 C 0.000000 7 H 3.019143 0.000000 8 H 2.959249 1.810488 0.000000 9 H 2.914745 3.064834 2.462536 0.000000 10 H 4.363758 3.761627 4.234260 2.479400 0.000000 11 H 3.906222 2.580215 3.773638 3.073937 1.806397 12 H 2.755687 4.041724 4.846006 3.791975 3.495799 13 H 3.417980 4.841776 5.177317 3.298675 2.932770 14 H 2.108342 3.808910 3.308927 1.614116 3.298675 15 H 1.078176 3.587118 3.026372 3.308927 5.177317 16 H 1.078638 3.168661 3.587118 3.808910 4.841776 11 12 13 14 15 11 H 0.000000 12 H 3.054294 0.000000 13 H 3.495799 1.806397 0.000000 14 H 3.791975 3.073937 2.479400 0.000000 15 H 4.846006 3.773638 4.234260 2.462536 0.000000 16 H 4.041724 2.580215 3.761627 3.064834 1.810488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384716 -1.198479 1.254752 2 6 0 0.384716 0.182908 1.085118 3 6 0 -0.737942 1.030924 1.193619 4 6 0 -0.737942 1.030924 -1.193619 5 6 0 0.384716 0.182908 -1.085118 6 6 0 0.384716 -1.198479 -1.254752 7 1 0 -0.515724 -1.692491 1.584330 8 1 0 1.293180 -1.718448 1.513186 9 1 0 1.313427 0.640589 0.807058 10 1 0 -0.604977 2.066227 1.466385 11 1 0 -1.674841 0.612002 1.527147 12 1 0 -1.674841 0.612002 -1.527147 13 1 0 -0.604977 2.066227 -1.466385 14 1 0 1.313427 0.640589 -0.807058 15 1 0 1.293180 -1.718448 -1.513186 16 1 0 -0.515724 -1.692491 -1.584330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3326673 3.6792338 2.2991964 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1099346078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.503871348 A.U. after 13 cycles Convg = 0.3085D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041529638 0.018488149 -0.017235457 2 6 -0.015265466 -0.024265036 -0.104437777 3 6 -0.023922961 0.002356837 0.014506031 4 6 -0.023922962 0.002356837 -0.014506031 5 6 -0.015265466 -0.024265035 0.104437777 6 6 0.041529638 0.018488149 0.017235457 7 1 0.001227840 0.000672053 0.007034405 8 1 0.000434762 0.001023981 0.016789887 9 1 0.000616315 -0.000904166 -0.024879894 10 1 -0.002565366 0.001428367 0.012851280 11 1 -0.002054762 0.001199814 0.006093180 12 1 -0.002054763 0.001199813 -0.006093180 13 1 -0.002565366 0.001428367 -0.012851280 14 1 0.000616315 -0.000904166 0.024879894 15 1 0.000434762 0.001023981 -0.016789887 16 1 0.001227840 0.000672053 -0.007034405 ------------------------------------------------------------------- Cartesian Forces: Max 0.104437777 RMS 0.025862053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056904848 RMS 0.018243884 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.14035 0.00708 0.01832 0.01927 0.02068 Eigenvalues --- 0.03284 0.03361 0.04169 0.05214 0.05310 Eigenvalues --- 0.05570 0.05589 0.05922 0.07154 0.07311 Eigenvalues --- 0.07778 0.07906 0.07951 0.08279 0.08394 Eigenvalues --- 0.08477 0.10265 0.12233 0.15925 0.15983 Eigenvalues --- 0.16831 0.17652 0.33592 0.34428 0.36030 Eigenvalues --- 0.36031 0.36031 0.36031 0.36057 0.36058 Eigenvalues --- 0.36059 0.36059 0.36367 0.39094 0.41026 Eigenvalues --- 0.41489 0.558801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D6 D24 D28 1 0.57998 -0.56863 0.17043 -0.17043 -0.16895 D4 D9 D25 D26 D3 1 0.16895 0.16870 -0.16870 -0.16785 0.16785 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06480 0.06480 -0.01949 -0.14035 2 R2 0.00338 0.00338 0.00000 0.00708 3 R3 0.00408 0.00408 0.00000 0.01832 4 R4 -0.06684 -0.06684 0.00000 0.01927 5 R5 -0.00048 -0.00048 -0.00329 0.02068 6 R6 0.57998 0.57998 0.00000 0.03284 7 R7 -0.00426 -0.00426 -0.01626 0.03361 8 R8 -0.00354 -0.00354 0.00000 0.04169 9 R9 -0.06684 -0.06684 0.01247 0.05214 10 R10 -0.00354 -0.00354 0.00000 0.05310 11 R11 -0.00426 -0.00426 0.00000 0.05570 12 R12 0.06480 0.06480 0.00493 0.05589 13 R13 -0.00048 -0.00048 0.00215 0.05922 14 R14 0.00408 0.00408 0.00362 0.07154 15 R15 0.00338 0.00338 0.00000 0.07311 16 R16 -0.56863 -0.56863 0.00144 0.07778 17 A1 -0.02490 -0.02490 -0.00636 0.07906 18 A2 -0.02877 -0.02877 0.00000 0.07951 19 A3 -0.02428 -0.02428 0.00574 0.08279 20 A4 0.00125 0.00125 0.00000 0.08394 21 A5 -0.01374 -0.01374 0.00604 0.08477 22 A6 0.01244 0.01244 0.00000 0.10265 23 A7 -0.10949 -0.10949 0.00000 0.12233 24 A8 0.03370 0.03370 0.00424 0.15925 25 A9 0.02810 0.02810 0.00000 0.15983 26 A10 -0.04376 -0.04376 -0.02428 0.16831 27 A11 -0.01056 -0.01056 0.00000 0.17652 28 A12 0.02756 0.02756 0.00536 0.33592 29 A13 -0.10949 -0.10949 0.01356 0.34428 30 A14 -0.01056 -0.01056 -0.00195 0.36030 31 A15 -0.04376 -0.04376 0.00000 0.36031 32 A16 0.02810 0.02810 0.00000 0.36031 33 A17 0.03370 0.03370 -0.00232 0.36031 34 A18 0.02756 0.02756 0.00005 0.36057 35 A19 0.00125 0.00125 -0.00395 0.36058 36 A20 0.01244 0.01244 0.00000 0.36059 37 A21 -0.01374 -0.01374 0.00000 0.36059 38 A22 -0.02877 -0.02877 0.00000 0.36367 39 A23 -0.02490 -0.02490 0.00000 0.39094 40 A24 -0.02428 -0.02428 -0.01026 0.41026 41 A25 0.11348 0.11348 0.00000 0.41489 42 A26 0.00557 0.00557 -0.07545 0.55880 43 A27 0.04324 0.04324 0.000001000.00000 44 A28 0.11348 0.11348 0.000001000.00000 45 A29 0.04324 0.04324 0.000001000.00000 46 A30 0.00557 0.00557 0.000001000.00000 47 D1 -0.01594 -0.01594 0.000001000.00000 48 D2 -0.01483 -0.01483 0.000001000.00000 49 D3 0.16785 0.16785 0.000001000.00000 50 D4 0.16895 0.16895 0.000001000.00000 51 D5 0.05940 0.05940 0.000001000.00000 52 D6 0.17043 0.17043 0.000001000.00000 53 D7 -0.01041 -0.01041 0.000001000.00000 54 D8 0.05767 0.05767 0.000001000.00000 55 D9 0.16870 0.16870 0.000001000.00000 56 D10 -0.01213 -0.01213 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00728 -0.00728 0.000001000.00000 59 D13 -0.00411 -0.00411 0.000001000.00000 60 D14 0.00411 0.00411 0.000001000.00000 61 D15 -0.00316 -0.00316 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00728 0.00728 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00316 0.00316 0.000001000.00000 66 D20 -0.05940 -0.05940 0.000001000.00000 67 D21 -0.05767 -0.05767 0.000001000.00000 68 D22 0.01041 0.01041 0.000001000.00000 69 D23 0.01213 0.01213 0.000001000.00000 70 D24 -0.17043 -0.17043 0.000001000.00000 71 D25 -0.16870 -0.16870 0.000001000.00000 72 D26 -0.16785 -0.16785 0.000001000.00000 73 D27 0.01594 0.01594 0.000001000.00000 74 D28 -0.16895 -0.16895 0.000001000.00000 75 D29 0.01483 0.01483 0.000001000.00000 76 D30 0.05221 0.05221 0.000001000.00000 77 D31 0.05331 0.05331 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00533 -0.00533 0.000001000.00000 80 D34 -0.00792 -0.00792 0.000001000.00000 81 D35 0.00792 0.00792 0.000001000.00000 82 D36 0.00259 0.00259 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00533 0.00533 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00259 -0.00259 0.000001000.00000 87 D41 -0.05221 -0.05221 0.000001000.00000 88 D42 -0.05331 -0.05331 0.000001000.00000 RFO step: Lambda0=2.657360737D-03 Lambda=-2.24974961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03549628 RMS(Int)= 0.00114069 Iteration 2 RMS(Cart)= 0.00120446 RMS(Int)= 0.00046887 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00046887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046887 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63005 -0.05475 0.00000 -0.02450 -0.02451 2.60554 R2 2.03833 -0.00273 0.00000 -0.00170 -0.00170 2.03663 R3 2.03746 -0.00392 0.00000 -0.00338 -0.00338 2.03408 R4 2.66663 -0.03338 0.00000 -0.02531 -0.02530 2.64133 R5 2.02588 -0.00738 0.00000 0.00840 0.00840 2.03429 R6 4.51123 0.03237 0.00000 0.04410 0.04391 4.55514 R7 2.03874 -0.00431 0.00000 -0.00472 -0.00472 2.03403 R8 2.03925 -0.00327 0.00000 -0.00299 -0.00299 2.03626 R9 2.66663 -0.03338 0.00000 -0.02531 -0.02530 2.64133 R10 2.03925 -0.00327 0.00000 -0.00299 -0.00299 2.03626 R11 2.03874 -0.00431 0.00000 -0.00472 -0.00472 2.03403 R12 2.63005 -0.05475 0.00000 -0.02450 -0.02451 2.60554 R13 2.02588 -0.00738 0.00000 0.00840 0.00840 2.03429 R14 2.03746 -0.00392 0.00000 -0.00338 -0.00338 2.03408 R15 2.03833 -0.00273 0.00000 -0.00170 -0.00170 2.03663 R16 4.74227 0.05690 0.00000 -0.05243 -0.05224 4.69004 A1 2.08498 -0.00253 0.00000 0.00041 0.00066 2.08564 A2 2.10353 -0.00187 0.00000 0.00054 0.00060 2.10413 A3 1.99246 0.00675 0.00000 0.00594 0.00541 1.99787 A4 2.19827 0.01554 0.00000 -0.02798 -0.02885 2.16942 A5 2.04356 -0.00813 0.00000 0.01267 0.01203 2.05559 A6 2.04046 -0.00810 0.00000 0.01260 0.01201 2.05247 A7 1.49383 0.02366 0.00000 0.02165 0.02283 1.51666 A8 2.09218 -0.00373 0.00000 0.00592 0.00584 2.09802 A9 2.07281 -0.00386 0.00000 0.00513 0.00501 2.07782 A10 1.82640 0.00298 0.00000 -0.03980 -0.04040 1.78600 A11 1.88501 -0.02753 0.00000 -0.03216 -0.03273 1.85228 A12 1.98383 0.00744 0.00000 0.01616 0.01499 1.99882 A13 1.49383 0.02366 0.00000 0.02165 0.02283 1.51666 A14 1.88501 -0.02753 0.00000 -0.03216 -0.03273 1.85228 A15 1.82640 0.00298 0.00000 -0.03980 -0.04040 1.78600 A16 2.07281 -0.00386 0.00000 0.00513 0.00501 2.07782 A17 2.09218 -0.00373 0.00000 0.00592 0.00584 2.09802 A18 1.98383 0.00744 0.00000 0.01616 0.01499 1.99882 A19 2.19827 0.01554 0.00000 -0.02798 -0.02885 2.16942 A20 2.04046 -0.00810 0.00000 0.01260 0.01201 2.05247 A21 2.04356 -0.00813 0.00000 0.01267 0.01203 2.05559 A22 2.10353 -0.00187 0.00000 0.00054 0.00060 2.10413 A23 2.08498 -0.00253 0.00000 0.00041 0.00066 2.08564 A24 1.99246 0.00675 0.00000 0.00594 0.00541 1.99787 A25 1.44861 0.01783 0.00000 0.04014 0.04136 1.48997 A26 1.88131 -0.02802 0.00000 -0.03361 -0.03393 1.84738 A27 1.81285 0.00426 0.00000 -0.02069 -0.02163 1.79122 A28 1.44861 0.01783 0.00000 0.04014 0.04136 1.48997 A29 1.81285 0.00426 0.00000 -0.02069 -0.02163 1.79122 A30 1.88131 -0.02802 0.00000 -0.03361 -0.03393 1.84738 D1 -0.10235 -0.01695 0.00000 -0.04877 -0.04869 -0.15103 D2 3.08623 0.00171 0.00000 0.02211 0.02192 3.10815 D3 -2.74630 -0.02416 0.00000 -0.06606 -0.06561 -2.81191 D4 0.44228 -0.00551 0.00000 0.00482 0.00500 0.44728 D5 -1.77924 0.03673 0.00000 0.07335 0.07320 -1.70605 D6 2.68239 0.01997 0.00000 0.10651 0.10633 2.78871 D7 0.10810 0.01790 0.00000 0.04899 0.04891 0.15701 D8 1.31544 0.01810 0.00000 0.00259 0.00271 1.31815 D9 -0.50611 0.00134 0.00000 0.03575 0.03584 -0.47028 D10 -3.08040 -0.00073 0.00000 -0.02177 -0.02158 -3.10197 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07420 0.00119 0.00000 0.00961 0.00931 2.08351 D13 -2.08999 -0.00240 0.00000 -0.00928 -0.00894 -2.09893 D14 2.08999 0.00240 0.00000 0.00928 0.00894 2.09893 D15 -2.11900 0.00360 0.00000 0.01889 0.01826 -2.10074 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07420 -0.00119 0.00000 -0.00961 -0.00931 -2.08351 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11900 -0.00360 0.00000 -0.01889 -0.01826 2.10074 D20 1.77924 -0.03673 0.00000 -0.07335 -0.07320 1.70605 D21 -1.31544 -0.01810 0.00000 -0.00259 -0.00271 -1.31815 D22 -0.10810 -0.01790 0.00000 -0.04899 -0.04891 -0.15701 D23 3.08040 0.00073 0.00000 0.02177 0.02158 3.10197 D24 -2.68239 -0.01997 0.00000 -0.10651 -0.10633 -2.78871 D25 0.50611 -0.00134 0.00000 -0.03575 -0.03584 0.47028 D26 2.74630 0.02416 0.00000 0.06606 0.06561 2.81191 D27 0.10235 0.01695 0.00000 0.04877 0.04869 0.15103 D28 -0.44228 0.00551 0.00000 -0.00482 -0.00500 -0.44728 D29 -3.08623 -0.00171 0.00000 -0.02211 -0.02192 -3.10815 D30 1.75662 -0.03939 0.00000 -0.06519 -0.06456 1.69206 D31 -1.33799 -0.02073 0.00000 0.00569 0.00605 -1.33194 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09065 0.00189 0.00000 0.00916 0.00903 2.09968 D34 -2.07259 -0.00166 0.00000 -0.01121 -0.01091 -2.08350 D35 2.07259 0.00166 0.00000 0.01121 0.01091 2.08350 D36 -2.11995 0.00356 0.00000 0.02037 0.01994 -2.10001 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09065 -0.00189 0.00000 -0.00916 -0.00903 -2.09968 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.11995 -0.00356 0.00000 -0.02037 -0.01994 2.10001 D41 -1.75662 0.03939 0.00000 0.06519 0.06456 -1.69206 D42 1.33799 0.02073 0.00000 -0.00569 -0.00605 1.33194 Item Value Threshold Converged? Maximum Force 0.056905 0.000450 NO RMS Force 0.018244 0.000300 NO Maximum Displacement 0.108548 0.001800 NO RMS Displacement 0.036021 0.001200 NO Predicted change in Energy=-2.522553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200755 -0.302997 -1.240930 2 6 0 -0.045148 0.440811 -1.129608 3 6 0 1.244833 -0.092000 -1.205239 4 6 0 1.244833 -0.092000 1.205239 5 6 0 -0.045148 0.440811 1.129608 6 6 0 -1.200755 -0.302997 1.240930 7 1 0 -1.139420 -1.337958 -1.535233 8 1 0 -2.137203 0.172704 -1.476278 9 1 0 -0.140838 1.479757 -0.864499 10 1 0 2.081328 0.545179 -1.435090 11 1 0 1.369795 -1.119566 -1.504559 12 1 0 1.369795 -1.119566 1.504559 13 1 0 2.081328 0.545179 1.435090 14 1 0 -0.140838 1.479757 0.864499 15 1 0 -2.137202 0.172704 1.476278 16 1 0 -1.139420 -1.337958 1.535233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378793 0.000000 3 C 2.454932 1.397733 0.000000 4 C 3.465424 2.720193 2.410477 0.000000 5 C 2.740097 2.259216 2.720193 1.397733 0.000000 6 C 2.481861 2.740097 3.465424 2.454932 1.378793 7 H 1.077738 2.127436 2.710344 3.840215 3.385680 8 H 1.076389 2.137464 3.403188 4.324206 3.352494 9 H 2.107922 1.076497 2.122877 2.945219 2.250561 10 H 3.395463 2.150840 1.076361 2.842017 3.333237 11 H 2.709984 2.139493 1.077543 2.900778 3.372785 12 H 3.848665 3.372785 2.900778 1.077543 2.139493 13 H 4.318861 3.333237 2.842017 1.076361 2.150840 14 H 2.955413 2.250561 2.945219 2.122877 1.076497 15 H 2.913150 3.352494 4.324206 3.403188 2.137464 16 H 2.963442 3.385680 3.840215 2.710344 2.127436 6 7 8 9 10 6 C 0.000000 7 H 2.963442 0.000000 8 H 2.913150 1.811393 0.000000 9 H 2.955413 3.063750 2.463358 0.000000 10 H 4.318861 3.732218 4.235143 2.477303 0.000000 11 H 3.848665 2.518888 3.737618 3.073787 1.811762 12 H 2.709984 3.947682 4.780626 3.827653 3.452419 13 H 3.395463 4.768883 5.139144 3.331602 2.870181 14 H 2.107922 3.833457 3.342618 1.728998 3.331602 15 H 1.076389 3.513810 2.952555 3.342618 5.139144 16 H 1.077738 3.070465 3.513810 3.833457 4.768883 11 12 13 14 15 11 H 0.000000 12 H 3.009119 0.000000 13 H 3.452419 1.811762 0.000000 14 H 3.827653 3.073787 2.477303 0.000000 15 H 4.780626 3.737618 4.235143 2.463358 0.000000 16 H 3.947682 2.518888 3.732218 3.063750 1.811393 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395195 -1.175024 1.240930 2 6 0 0.395195 0.199268 1.129608 3 6 0 -0.751009 0.995606 1.205239 4 6 0 -0.751009 0.995606 -1.205239 5 6 0 0.395195 0.199268 -1.129608 6 6 0 0.395195 -1.175024 -1.240930 7 1 0 -0.508273 -1.683601 1.535233 8 1 0 1.302034 -1.704995 1.476278 9 1 0 1.320608 0.681113 0.864499 10 1 0 -0.667958 2.043854 1.435090 11 1 0 -1.682696 0.544534 1.504559 12 1 0 -1.682696 0.544534 -1.504559 13 1 0 -0.667958 2.043854 -1.435090 14 1 0 1.320608 0.681113 -0.864499 15 1 0 1.302034 -1.704995 -1.476278 16 1 0 -0.508273 -1.683601 -1.535233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4140254 3.6221214 2.3120425 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4693617181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.530178030 A.U. after 12 cycles Convg = 0.8854D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021220297 0.011762087 -0.009353437 2 6 -0.002264461 -0.018231916 -0.077297942 3 6 -0.017938316 0.005808650 0.012039331 4 6 -0.017938317 0.005808650 -0.012039331 5 6 -0.002264461 -0.018231915 0.077297942 6 6 0.021220297 0.011762087 0.009353437 7 1 0.000881525 0.000745026 0.005820627 8 1 -0.000059081 0.000918366 0.013785572 9 1 0.000746879 -0.002940514 -0.020092882 10 1 -0.001277075 0.001011917 0.010578963 11 1 -0.001309768 0.000926384 0.004831177 12 1 -0.001309768 0.000926384 -0.004831177 13 1 -0.001277075 0.001011916 -0.010578963 14 1 0.000746879 -0.002940514 0.020092882 15 1 -0.000059081 0.000918366 -0.013785572 16 1 0.000881525 0.000745026 -0.005820627 ------------------------------------------------------------------- Cartesian Forces: Max 0.077297942 RMS 0.018561405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037097781 RMS 0.013283855 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.13350 0.00680 0.00831 0.01841 0.01949 Eigenvalues --- 0.02377 0.03384 0.04281 0.05288 0.05545 Eigenvalues --- 0.05706 0.05736 0.05970 0.07359 0.07576 Eigenvalues --- 0.07837 0.07849 0.07911 0.08176 0.08228 Eigenvalues --- 0.08335 0.10185 0.12323 0.15829 0.15883 Eigenvalues --- 0.16062 0.17541 0.33745 0.34104 0.36026 Eigenvalues --- 0.36031 0.36031 0.36031 0.36057 0.36059 Eigenvalues --- 0.36059 0.36063 0.36367 0.39192 0.40407 Eigenvalues --- 0.41408 0.547661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D6 D24 D9 1 0.57590 -0.57014 0.17354 -0.17354 0.17011 D25 D28 D4 D26 D3 1 -0.17011 -0.16930 0.16930 -0.16747 0.16747 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.06439 -0.01047 -0.13350 2 R2 0.00336 0.00336 0.00000 0.00680 3 R3 0.00401 0.00401 -0.02086 0.00831 4 R4 -0.06686 -0.06686 0.00000 0.01841 5 R5 -0.00002 -0.00002 0.00000 0.01949 6 R6 0.57590 0.57590 0.00718 0.02377 7 R7 -0.00433 -0.00433 0.00000 0.03384 8 R8 -0.00357 -0.00357 0.00000 0.04281 9 R9 -0.06686 -0.06686 0.00944 0.05288 10 R10 -0.00357 -0.00357 0.00000 0.05545 11 R11 -0.00433 -0.00433 0.00000 0.05706 12 R12 0.06439 0.06439 -0.00218 0.05736 13 R13 -0.00002 -0.00002 -0.00063 0.05970 14 R14 0.00401 0.00401 0.00000 0.07359 15 R15 0.00336 0.00336 0.00120 0.07576 16 R16 -0.57014 -0.57014 0.00694 0.07837 17 A1 -0.02353 -0.02353 0.00000 0.07849 18 A2 -0.02887 -0.02887 0.00092 0.07911 19 A3 -0.02265 -0.02265 -0.00105 0.08176 20 A4 -0.00023 -0.00023 0.00000 0.08228 21 A5 -0.01298 -0.01298 -0.00203 0.08335 22 A6 0.01295 0.01295 0.00000 0.10185 23 A7 -0.10923 -0.10923 0.00000 0.12323 24 A8 0.03073 0.03073 0.00752 0.15829 25 A9 0.02558 0.02558 0.00000 0.15883 26 A10 -0.04313 -0.04313 -0.01705 0.16062 27 A11 -0.01153 -0.01153 0.00000 0.17541 28 A12 0.02460 0.02460 0.00826 0.33745 29 A13 -0.10923 -0.10923 0.00717 0.34104 30 A14 -0.01153 -0.01153 -0.00211 0.36026 31 A15 -0.04313 -0.04313 -0.00017 0.36031 32 A16 0.02558 0.02558 0.00000 0.36031 33 A17 0.03073 0.03073 0.00000 0.36031 34 A18 0.02460 0.02460 -0.00025 0.36057 35 A19 -0.00023 -0.00023 0.00000 0.36059 36 A20 0.01295 0.01295 0.00000 0.36059 37 A21 -0.01298 -0.01298 -0.00241 0.36063 38 A22 -0.02887 -0.02887 0.00000 0.36367 39 A23 -0.02353 -0.02353 0.00000 0.39192 40 A24 -0.02265 -0.02265 -0.00083 0.40407 41 A25 0.11311 0.11311 0.00000 0.41408 42 A26 0.00695 0.00695 -0.05235 0.54766 43 A27 0.04114 0.04114 0.000001000.00000 44 A28 0.11311 0.11311 0.000001000.00000 45 A29 0.04114 0.04114 0.000001000.00000 46 A30 0.00695 0.00695 0.000001000.00000 47 D1 -0.01559 -0.01559 0.000001000.00000 48 D2 -0.01375 -0.01375 0.000001000.00000 49 D3 0.16747 0.16747 0.000001000.00000 50 D4 0.16930 0.16930 0.000001000.00000 51 D5 0.06197 0.06197 0.000001000.00000 52 D6 0.17354 0.17354 0.000001000.00000 53 D7 -0.01003 -0.01003 0.000001000.00000 54 D8 0.05854 0.05854 0.000001000.00000 55 D9 0.17011 0.17011 0.000001000.00000 56 D10 -0.01346 -0.01346 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00732 -0.00732 0.000001000.00000 59 D13 -0.00453 -0.00453 0.000001000.00000 60 D14 0.00453 0.00453 0.000001000.00000 61 D15 -0.00279 -0.00279 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00732 0.00732 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00279 0.00279 0.000001000.00000 66 D20 -0.06197 -0.06197 0.000001000.00000 67 D21 -0.05854 -0.05854 0.000001000.00000 68 D22 0.01003 0.01003 0.000001000.00000 69 D23 0.01346 0.01346 0.000001000.00000 70 D24 -0.17354 -0.17354 0.000001000.00000 71 D25 -0.17011 -0.17011 0.000001000.00000 72 D26 -0.16747 -0.16747 0.000001000.00000 73 D27 0.01559 0.01559 0.000001000.00000 74 D28 -0.16930 -0.16930 0.000001000.00000 75 D29 0.01375 0.01375 0.000001000.00000 76 D30 0.05456 0.05456 0.000001000.00000 77 D31 0.05639 0.05639 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00408 -0.00408 0.000001000.00000 80 D34 -0.00764 -0.00764 0.000001000.00000 81 D35 0.00764 0.00764 0.000001000.00000 82 D36 0.00356 0.00356 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00408 0.00408 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00356 -0.00356 0.000001000.00000 87 D41 -0.05456 -0.05456 0.000001000.00000 88 D42 -0.05639 -0.05639 0.000001000.00000 RFO step: Lambda0=8.158481252D-04 Lambda=-2.35588683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04088397 RMS(Int)= 0.00126156 Iteration 2 RMS(Cart)= 0.00143514 RMS(Int)= 0.00043192 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00043191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043191 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60554 -0.02954 0.00000 -0.00463 -0.00463 2.60091 R2 2.03663 -0.00225 0.00000 -0.00144 -0.00144 2.03519 R3 2.03408 -0.00256 0.00000 -0.00095 -0.00095 2.03313 R4 2.64133 -0.02460 0.00000 0.00326 0.00327 2.64460 R5 2.03429 -0.00785 0.00000 -0.00086 -0.00086 2.03342 R6 4.55514 0.02259 0.00000 -0.05804 -0.05813 4.49701 R7 2.03403 -0.00265 0.00000 -0.00176 -0.00176 2.03227 R8 2.03626 -0.00238 0.00000 -0.00227 -0.00227 2.03399 R9 2.64133 -0.02460 0.00000 0.00326 0.00327 2.64460 R10 2.03626 -0.00238 0.00000 -0.00227 -0.00227 2.03399 R11 2.03403 -0.00265 0.00000 -0.00176 -0.00176 2.03227 R12 2.60554 -0.02954 0.00000 -0.00463 -0.00463 2.60091 R13 2.03429 -0.00785 0.00000 -0.00086 -0.00086 2.03342 R14 2.03408 -0.00256 0.00000 -0.00095 -0.00095 2.03313 R15 2.03663 -0.00225 0.00000 -0.00144 -0.00144 2.03519 R16 4.69004 0.03710 0.00000 -0.08082 -0.08073 4.60930 A1 2.08564 -0.00190 0.00000 0.00057 0.00086 2.08650 A2 2.10413 -0.00116 0.00000 0.00570 0.00570 2.10982 A3 1.99787 0.00507 0.00000 0.00239 0.00179 1.99965 A4 2.16942 0.01094 0.00000 -0.02510 -0.02560 2.14383 A5 2.05559 -0.00588 0.00000 0.00939 0.00900 2.06459 A6 2.05247 -0.00648 0.00000 0.01036 0.00998 2.06245 A7 1.51666 0.01820 0.00000 0.03340 0.03451 1.55117 A8 2.09802 -0.00206 0.00000 0.00731 0.00747 2.10549 A9 2.07782 -0.00254 0.00000 -0.00089 -0.00076 2.07706 A10 1.78600 0.00223 0.00000 -0.03275 -0.03351 1.75249 A11 1.85228 -0.02224 0.00000 -0.03431 -0.03474 1.81754 A12 1.99882 0.00509 0.00000 0.00998 0.00904 2.00786 A13 1.51666 0.01820 0.00000 0.03340 0.03451 1.55117 A14 1.85228 -0.02224 0.00000 -0.03431 -0.03474 1.81754 A15 1.78600 0.00223 0.00000 -0.03275 -0.03351 1.75249 A16 2.07782 -0.00254 0.00000 -0.00089 -0.00076 2.07706 A17 2.09802 -0.00206 0.00000 0.00731 0.00747 2.10549 A18 1.99882 0.00509 0.00000 0.00998 0.00904 2.00786 A19 2.16942 0.01094 0.00000 -0.02510 -0.02560 2.14383 A20 2.05247 -0.00648 0.00000 0.01036 0.00998 2.06245 A21 2.05559 -0.00588 0.00000 0.00939 0.00900 2.06459 A22 2.10413 -0.00116 0.00000 0.00570 0.00570 2.10982 A23 2.08564 -0.00190 0.00000 0.00057 0.00086 2.08650 A24 1.99787 0.00507 0.00000 0.00239 0.00179 1.99965 A25 1.48997 0.01528 0.00000 0.03810 0.03928 1.52925 A26 1.84738 -0.02273 0.00000 -0.03895 -0.03935 1.80804 A27 1.79122 0.00229 0.00000 -0.01751 -0.01844 1.77278 A28 1.48997 0.01528 0.00000 0.03810 0.03928 1.52925 A29 1.79122 0.00229 0.00000 -0.01751 -0.01844 1.77278 A30 1.84738 -0.02273 0.00000 -0.03895 -0.03935 1.80804 D1 -0.15103 -0.01340 0.00000 -0.04821 -0.04815 -0.19919 D2 3.10815 0.00162 0.00000 0.00581 0.00557 3.11372 D3 -2.81191 -0.01950 0.00000 -0.06927 -0.06881 -2.88072 D4 0.44728 -0.00448 0.00000 -0.01525 -0.01509 0.43218 D5 -1.70605 0.02968 0.00000 0.07340 0.07311 -1.63294 D6 2.78871 0.01662 0.00000 0.09131 0.09099 2.87970 D7 0.15701 0.01410 0.00000 0.05270 0.05263 0.20964 D8 1.31815 0.01471 0.00000 0.01941 0.01939 1.33754 D9 -0.47028 0.00165 0.00000 0.03733 0.03727 -0.43300 D10 -3.10197 -0.00087 0.00000 -0.00128 -0.00109 -3.10306 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08351 0.00059 0.00000 0.00569 0.00537 2.08888 D13 -2.09893 -0.00206 0.00000 -0.01277 -0.01240 -2.11134 D14 2.09893 0.00206 0.00000 0.01277 0.01240 2.11134 D15 -2.10074 0.00265 0.00000 0.01846 0.01777 -2.08297 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08351 -0.00059 0.00000 -0.00569 -0.00537 -2.08888 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10074 -0.00265 0.00000 -0.01846 -0.01777 2.08297 D20 1.70605 -0.02968 0.00000 -0.07340 -0.07311 1.63294 D21 -1.31815 -0.01471 0.00000 -0.01941 -0.01939 -1.33754 D22 -0.15701 -0.01410 0.00000 -0.05270 -0.05263 -0.20964 D23 3.10197 0.00087 0.00000 0.00128 0.00109 3.10306 D24 -2.78871 -0.01662 0.00000 -0.09131 -0.09099 -2.87970 D25 0.47028 -0.00165 0.00000 -0.03733 -0.03727 0.43300 D26 2.81191 0.01950 0.00000 0.06927 0.06881 2.88072 D27 0.15103 0.01340 0.00000 0.04821 0.04815 0.19919 D28 -0.44728 0.00448 0.00000 0.01525 0.01509 -0.43218 D29 -3.10815 -0.00162 0.00000 -0.00581 -0.00557 -3.11372 D30 1.69206 -0.03108 0.00000 -0.07149 -0.07105 1.62101 D31 -1.33194 -0.01605 0.00000 -0.01747 -0.01732 -1.34927 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09968 0.00214 0.00000 0.01328 0.01317 2.11285 D34 -2.08350 -0.00078 0.00000 -0.00866 -0.00830 -2.09180 D35 2.08350 0.00078 0.00000 0.00866 0.00830 2.09180 D36 -2.10001 0.00292 0.00000 0.02195 0.02146 -2.07854 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09968 -0.00214 0.00000 -0.01328 -0.01317 -2.11285 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.10001 -0.00292 0.00000 -0.02195 -0.02146 2.07854 D41 -1.69206 0.03108 0.00000 0.07149 0.07105 -1.62101 D42 1.33194 0.01605 0.00000 0.01747 0.01732 1.34927 Item Value Threshold Converged? Maximum Force 0.037098 0.000450 NO RMS Force 0.013284 0.000300 NO Maximum Displacement 0.129844 0.001800 NO RMS Displacement 0.041251 0.001200 NO Predicted change in Energy=-1.847191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191917 -0.299621 -1.219569 2 6 0 -0.048014 0.463617 -1.162400 3 6 0 1.236479 -0.091195 -1.189859 4 6 0 1.236479 -0.091195 1.189859 5 6 0 -0.048014 0.463617 1.162400 6 6 0 -1.191917 -0.299621 1.219569 7 1 0 -1.121429 -1.344055 -1.472683 8 1 0 -2.145378 0.149668 -1.435412 9 1 0 -0.144361 1.510541 -0.933210 10 1 0 2.095784 0.525560 -1.384180 11 1 0 1.351426 -1.128587 -1.452754 12 1 0 1.351426 -1.128587 1.452754 13 1 0 2.095784 0.525560 1.384180 14 1 0 -0.144361 1.510541 0.933210 15 1 0 -2.145378 0.149668 1.435412 16 1 0 -1.121429 -1.344055 1.472683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376341 0.000000 3 C 2.437505 1.399462 0.000000 4 C 3.427228 2.736944 2.379717 0.000000 5 C 2.750423 2.324800 2.736944 1.399462 0.000000 6 C 2.439139 2.750423 3.427228 2.437505 1.376341 7 H 1.076976 2.125129 2.685029 3.770745 3.370988 8 H 1.075889 2.138232 3.399304 4.288009 3.353525 9 H 2.110939 1.076040 2.130293 2.996614 2.344550 10 H 3.393670 2.156129 1.075431 2.782888 3.329381 11 H 2.685173 2.139592 1.076341 2.841267 3.366390 12 H 3.781150 3.366390 2.841267 1.076341 2.139592 13 H 4.274273 3.329381 2.782888 1.075431 2.156129 14 H 3.001419 2.344550 2.996614 2.130293 1.076040 15 H 2.856549 3.353525 4.288009 3.399304 2.138232 16 H 2.888604 3.370988 3.770745 2.685029 2.125129 6 7 8 9 10 6 C 0.000000 7 H 2.888604 0.000000 8 H 2.856549 1.811371 0.000000 9 H 3.001419 3.065031 2.471488 0.000000 10 H 4.274273 3.722063 4.258096 2.488335 0.000000 11 H 3.781150 2.482305 3.723154 3.077711 1.815206 12 H 2.685173 3.836616 4.712014 3.859430 3.367264 13 H 3.393670 4.691225 5.106746 3.370272 2.768359 14 H 2.110939 3.858977 3.386210 1.866419 3.370272 15 H 1.075889 3.425886 2.870824 3.386210 5.106746 16 H 1.076976 2.945367 3.425886 3.858977 4.691225 11 12 13 14 15 11 H 0.000000 12 H 2.905509 0.000000 13 H 3.367264 1.815206 0.000000 14 H 3.859430 3.077711 2.488335 0.000000 15 H 4.712014 3.723154 4.258096 2.471488 0.000000 16 H 3.836616 2.482305 3.722063 3.065031 1.811371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407250 -1.161949 1.219569 2 6 0 0.407250 0.213204 1.162400 3 6 0 -0.767183 0.973761 1.189859 4 6 0 -0.767183 0.973761 -1.189859 5 6 0 0.407250 0.213204 -1.162400 6 6 0 0.407250 -1.161949 -1.219569 7 1 0 -0.500671 -1.682997 1.472683 8 1 0 1.310175 -1.705708 1.435412 9 1 0 1.331594 0.714124 0.933210 10 1 0 -0.731076 2.030874 1.384180 11 1 0 -1.693922 0.493604 1.452754 12 1 0 -1.693922 0.493604 -1.452754 13 1 0 -0.731076 2.030874 -1.384180 14 1 0 1.331594 0.714124 -0.933210 15 1 0 1.310175 -1.705708 -1.435412 16 1 0 -0.500671 -1.682997 -1.472683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4277480 3.6393023 2.3368004 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7615944036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.548336993 A.U. after 12 cycles Convg = 0.6541D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014559511 0.011555498 -0.007009988 2 6 0.003536727 -0.022781500 -0.062990143 3 6 -0.017732911 0.009739472 0.014384440 4 6 -0.017732911 0.009739471 -0.014384440 5 6 0.003536728 -0.022781499 0.062990143 6 6 0.014559511 0.011555498 0.007009987 7 1 0.000949193 0.000747555 0.004985014 8 1 0.000477270 0.001296442 0.011505795 9 1 0.000835872 -0.002287659 -0.014746090 10 1 -0.001684272 0.000964551 0.007523543 11 1 -0.000941391 0.000765640 0.003677417 12 1 -0.000941391 0.000765640 -0.003677417 13 1 -0.001684272 0.000964551 -0.007523543 14 1 0.000835872 -0.002287658 0.014746090 15 1 0.000477270 0.001296442 -0.011505795 16 1 0.000949193 0.000747555 -0.004985014 ------------------------------------------------------------------- Cartesian Forces: Max 0.062990143 RMS 0.015771131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027773660 RMS 0.010890414 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.18088 0.00667 0.01457 0.01825 0.01974 Eigenvalues --- 0.02292 0.03507 0.04398 0.05646 0.05710 Eigenvalues --- 0.05882 0.05889 0.06370 0.07416 0.07596 Eigenvalues --- 0.07751 0.07821 0.08037 0.08086 0.08310 Eigenvalues --- 0.08659 0.09983 0.12603 0.15741 0.15766 Eigenvalues --- 0.16121 0.17553 0.33970 0.36027 0.36031 Eigenvalues --- 0.36031 0.36031 0.36055 0.36059 0.36059 Eigenvalues --- 0.36062 0.36367 0.37807 0.39195 0.40494 Eigenvalues --- 0.41320 0.547061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.59769 -0.52984 -0.20750 -0.20750 0.17985 R1 D4 D28 D3 D26 1 0.17985 0.12929 -0.12929 0.12572 -0.12572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06467 0.17985 -0.00653 -0.18088 2 R2 0.00336 -0.00099 0.00000 0.00667 3 R3 0.00404 0.00052 -0.03605 0.01457 4 R4 -0.06643 -0.20750 0.00000 0.01825 5 R5 -0.00003 -0.00211 0.00000 0.01974 6 R6 0.57324 0.59769 -0.00266 0.02292 7 R7 -0.00431 -0.00111 0.00000 0.03507 8 R8 -0.00357 0.00075 0.00000 0.04398 9 R9 -0.06643 -0.20750 0.01290 0.05646 10 R10 -0.00357 0.00075 0.00000 0.05710 11 R11 -0.00431 -0.00111 0.00000 0.05882 12 R12 0.06467 0.17985 -0.01448 0.05889 13 R13 -0.00003 -0.00211 -0.00013 0.06370 14 R14 0.00404 0.00052 0.00000 0.07416 15 R15 0.00336 -0.00099 0.00414 0.07596 16 R16 -0.57188 -0.52984 0.00000 0.07751 17 A1 -0.02162 -0.03131 0.01037 0.07821 18 A2 -0.02896 -0.02063 0.00000 0.08037 19 A3 -0.02091 -0.00326 -0.00010 0.08086 20 A4 -0.00072 0.00796 0.00368 0.08310 21 A5 -0.01285 0.00153 0.00463 0.08659 22 A6 0.01317 -0.00986 0.00000 0.09983 23 A7 -0.10793 -0.11011 0.00000 0.12603 24 A8 0.02928 0.02445 0.00000 0.15741 25 A9 0.02346 0.02988 0.00980 0.15766 26 A10 -0.04248 -0.00148 -0.02953 0.16121 27 A11 -0.01282 -0.01536 0.00000 0.17553 28 A12 0.02215 0.00458 0.01749 0.33970 29 A13 -0.10793 -0.11011 -0.00326 0.36027 30 A14 -0.01282 -0.01536 -0.00045 0.36031 31 A15 -0.04248 -0.00148 0.00000 0.36031 32 A16 0.02346 0.02988 0.00000 0.36031 33 A17 0.02928 0.02445 -0.00086 0.36055 34 A18 0.02215 0.00458 0.00000 0.36059 35 A19 -0.00072 0.00796 0.00000 0.36059 36 A20 0.01317 -0.00986 -0.00392 0.36062 37 A21 -0.01285 0.00153 0.00000 0.36367 38 A22 -0.02896 -0.02063 -0.00906 0.37807 39 A23 -0.02162 -0.03131 0.00000 0.39195 40 A24 -0.02091 -0.00326 -0.00107 0.40494 41 A25 0.11205 0.10935 0.00000 0.41320 42 A26 0.00795 0.01199 -0.08466 0.54706 43 A27 0.04001 0.00048 0.000001000.00000 44 A28 0.11205 0.10935 0.000001000.00000 45 A29 0.04001 0.00048 0.000001000.00000 46 A30 0.00795 0.01199 0.000001000.00000 47 D1 -0.01533 -0.01245 0.000001000.00000 48 D2 -0.01373 -0.00888 0.000001000.00000 49 D3 0.16782 0.12572 0.000001000.00000 50 D4 0.16943 0.12929 0.000001000.00000 51 D5 0.06366 0.05851 0.000001000.00000 52 D6 0.17507 0.12389 0.000001000.00000 53 D7 -0.00949 -0.01795 0.000001000.00000 54 D8 0.05964 0.05599 0.000001000.00000 55 D9 0.17106 0.12137 0.000001000.00000 56 D10 -0.01350 -0.02046 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00727 -0.00153 0.000001000.00000 59 D13 -0.00431 -0.00253 0.000001000.00000 60 D14 0.00431 0.00253 0.000001000.00000 61 D15 -0.00296 0.00100 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00727 0.00153 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00296 -0.00100 0.000001000.00000 66 D20 -0.06366 -0.05851 0.000001000.00000 67 D21 -0.05964 -0.05599 0.000001000.00000 68 D22 0.00949 0.01795 0.000001000.00000 69 D23 0.01350 0.02046 0.000001000.00000 70 D24 -0.17507 -0.12389 0.000001000.00000 71 D25 -0.17106 -0.12137 0.000001000.00000 72 D26 -0.16782 -0.12572 0.000001000.00000 73 D27 0.01533 0.01245 0.000001000.00000 74 D28 -0.16943 -0.12929 0.000001000.00000 75 D29 0.01373 0.00888 0.000001000.00000 76 D30 0.05601 0.06101 0.000001000.00000 77 D31 0.05762 0.06459 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00267 0.00232 0.000001000.00000 80 D34 -0.00696 0.00337 0.000001000.00000 81 D35 0.00696 -0.00337 0.000001000.00000 82 D36 0.00429 -0.00104 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00267 -0.00232 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00429 0.00104 0.000001000.00000 87 D41 -0.05601 -0.06101 0.000001000.00000 88 D42 -0.05762 -0.06459 0.000001000.00000 RFO step: Lambda0=2.356358647D-04 Lambda=-4.48135221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04353453 RMS(Int)= 0.00137526 Iteration 2 RMS(Cart)= 0.00164676 RMS(Int)= 0.00044944 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00044943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044943 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60091 -0.02238 0.00000 -0.00643 -0.00643 2.59447 R2 2.03519 -0.00183 0.00000 -0.00217 -0.00217 2.03302 R3 2.03313 -0.00219 0.00000 -0.00229 -0.00229 2.03085 R4 2.64460 -0.02403 0.00000 -0.01752 -0.01752 2.62708 R5 2.03342 -0.00544 0.00000 0.00152 0.00152 2.03494 R6 4.49701 0.01490 0.00000 -0.05319 -0.05320 4.44382 R7 2.03227 -0.00215 0.00000 -0.00273 -0.00273 2.02954 R8 2.03399 -0.00174 0.00000 -0.00232 -0.00232 2.03167 R9 2.64460 -0.02403 0.00000 -0.01752 -0.01752 2.62708 R10 2.03399 -0.00174 0.00000 -0.00232 -0.00232 2.03167 R11 2.03227 -0.00215 0.00000 -0.00273 -0.00273 2.02954 R12 2.60091 -0.02238 0.00000 -0.00643 -0.00643 2.59447 R13 2.03342 -0.00544 0.00000 0.00152 0.00152 2.03494 R14 2.03313 -0.00219 0.00000 -0.00229 -0.00229 2.03085 R15 2.03519 -0.00183 0.00000 -0.00217 -0.00217 2.03302 R16 4.60930 0.02777 0.00000 -0.07237 -0.07237 4.53694 A1 2.08650 -0.00132 0.00000 -0.00270 -0.00216 2.08434 A2 2.10982 -0.00108 0.00000 0.00252 0.00247 2.11230 A3 1.99965 0.00409 0.00000 0.00865 0.00791 2.00756 A4 2.14383 0.00852 0.00000 -0.02380 -0.02440 2.11942 A5 2.06459 -0.00455 0.00000 0.00958 0.00889 2.07348 A6 2.06245 -0.00577 0.00000 0.00462 0.00399 2.06644 A7 1.55117 0.01525 0.00000 0.04053 0.04173 1.59291 A8 2.10549 -0.00187 0.00000 0.00130 0.00132 2.10681 A9 2.07706 -0.00169 0.00000 -0.00223 -0.00186 2.07520 A10 1.75249 0.00214 0.00000 -0.01952 -0.02027 1.73222 A11 1.81754 -0.01840 0.00000 -0.04446 -0.04486 1.77268 A12 2.00786 0.00368 0.00000 0.01091 0.01020 2.01806 A13 1.55117 0.01525 0.00000 0.04053 0.04173 1.59291 A14 1.81754 -0.01840 0.00000 -0.04446 -0.04486 1.77268 A15 1.75249 0.00214 0.00000 -0.01952 -0.02027 1.73222 A16 2.07706 -0.00169 0.00000 -0.00223 -0.00186 2.07520 A17 2.10549 -0.00187 0.00000 0.00130 0.00132 2.10681 A18 2.00786 0.00368 0.00000 0.01091 0.01020 2.01806 A19 2.14383 0.00852 0.00000 -0.02380 -0.02440 2.11942 A20 2.06245 -0.00577 0.00000 0.00462 0.00399 2.06644 A21 2.06459 -0.00455 0.00000 0.00958 0.00889 2.07348 A22 2.10982 -0.00108 0.00000 0.00252 0.00247 2.11230 A23 2.08650 -0.00132 0.00000 -0.00270 -0.00216 2.08434 A24 1.99965 0.00409 0.00000 0.00865 0.00791 2.00756 A25 1.52925 0.01286 0.00000 0.04496 0.04599 1.57524 A26 1.80804 -0.01902 0.00000 -0.04998 -0.05028 1.75776 A27 1.77278 0.00152 0.00000 -0.01581 -0.01665 1.75614 A28 1.52925 0.01286 0.00000 0.04496 0.04599 1.57524 A29 1.77278 0.00152 0.00000 -0.01581 -0.01665 1.75614 A30 1.80804 -0.01902 0.00000 -0.04998 -0.05028 1.75776 D1 -0.19919 -0.01120 0.00000 -0.04712 -0.04707 -0.24626 D2 3.11372 0.00181 0.00000 0.01843 0.01826 3.13198 D3 -2.88072 -0.01645 0.00000 -0.07039 -0.07002 -2.95074 D4 0.43218 -0.00344 0.00000 -0.00484 -0.00469 0.42750 D5 -1.63294 0.02469 0.00000 0.08125 0.08087 -1.55207 D6 2.87970 0.01323 0.00000 0.07957 0.07913 2.95884 D7 0.20964 0.01198 0.00000 0.05288 0.05279 0.26244 D8 1.33754 0.01181 0.00000 0.01625 0.01626 1.35380 D9 -0.43300 0.00035 0.00000 0.01456 0.01452 -0.41848 D10 -3.10306 -0.00091 0.00000 -0.01213 -0.01182 -3.11488 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08888 0.00026 0.00000 0.00361 0.00315 2.09203 D13 -2.11134 -0.00137 0.00000 -0.00783 -0.00768 -2.11901 D14 2.11134 0.00137 0.00000 0.00783 0.00768 2.11901 D15 -2.08297 0.00163 0.00000 0.01143 0.01083 -2.07214 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08888 -0.00026 0.00000 -0.00361 -0.00315 -2.09203 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08297 -0.00163 0.00000 -0.01143 -0.01083 2.07214 D20 1.63294 -0.02469 0.00000 -0.08125 -0.08087 1.55207 D21 -1.33754 -0.01181 0.00000 -0.01625 -0.01626 -1.35380 D22 -0.20964 -0.01198 0.00000 -0.05288 -0.05279 -0.26244 D23 3.10306 0.00091 0.00000 0.01213 0.01182 3.11488 D24 -2.87970 -0.01323 0.00000 -0.07957 -0.07913 -2.95884 D25 0.43300 -0.00035 0.00000 -0.01456 -0.01452 0.41848 D26 2.88072 0.01645 0.00000 0.07039 0.07002 2.95074 D27 0.19919 0.01120 0.00000 0.04712 0.04707 0.24626 D28 -0.43218 0.00344 0.00000 0.00484 0.00469 -0.42750 D29 -3.11372 -0.00181 0.00000 -0.01843 -0.01826 -3.13198 D30 1.62101 -0.02589 0.00000 -0.07924 -0.07885 1.54216 D31 -1.34927 -0.01288 0.00000 -0.01369 -0.01351 -1.36278 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.11285 0.00176 0.00000 0.01102 0.01095 2.12380 D34 -2.09180 -0.00018 0.00000 -0.00414 -0.00355 -2.09535 D35 2.09180 0.00018 0.00000 0.00414 0.00355 2.09535 D36 -2.07854 0.00195 0.00000 0.01515 0.01450 -2.06404 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.11285 -0.00176 0.00000 -0.01102 -0.01095 -2.12380 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.07854 -0.00195 0.00000 -0.01515 -0.01450 2.06404 D41 -1.62101 0.02589 0.00000 0.07924 0.07885 -1.54216 D42 1.34927 0.01288 0.00000 0.01369 0.01351 1.36278 Item Value Threshold Converged? Maximum Force 0.027774 0.000450 NO RMS Force 0.010890 0.000300 NO Maximum Displacement 0.152578 0.001800 NO RMS Displacement 0.043856 0.001200 NO Predicted change in Energy=-1.732879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179492 -0.296436 -1.200422 2 6 0 -0.047007 0.479705 -1.206521 3 6 0 1.221438 -0.088390 -1.175784 4 6 0 1.221438 -0.088390 1.175784 5 6 0 -0.047007 0.479705 1.206521 6 6 0 -1.179492 -0.296436 1.200422 7 1 0 -1.098949 -1.350442 -1.400394 8 1 0 -2.145260 0.131351 -1.398468 9 1 0 -0.140306 1.535074 -1.013951 10 1 0 2.095416 0.511457 -1.348397 11 1 0 1.326751 -1.136391 -1.391363 12 1 0 1.326751 -1.136391 1.391363 13 1 0 2.095416 0.511457 1.348397 14 1 0 -0.140306 1.535074 1.013951 15 1 0 -2.145260 0.131352 1.398468 16 1 0 -1.098949 -1.350442 1.400394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372936 0.000000 3 C 2.410053 1.390190 0.000000 4 C 3.384391 2.758090 2.351567 0.000000 5 C 2.770973 2.413042 2.758090 1.390190 0.000000 6 C 2.400844 2.770973 3.384391 2.410053 1.372936 7 H 1.075828 2.119813 2.650929 3.689670 3.354404 8 H 1.074677 2.135617 3.381202 4.243785 3.363032 9 H 2.114027 1.076844 2.125128 3.047116 2.460285 10 H 3.376331 2.147350 1.073987 2.737725 3.334455 11 H 2.650139 2.129118 1.075115 2.774822 3.353800 12 H 3.701909 3.353800 2.774822 1.075115 2.129118 13 H 4.227788 3.334455 2.737725 1.073987 2.147350 14 H 3.055779 2.460285 3.047116 2.125128 1.076844 15 H 2.805341 3.363032 4.243785 3.381202 2.135617 16 H 2.807430 3.354404 3.689670 2.650929 2.119813 6 7 8 9 10 6 C 0.000000 7 H 2.807430 0.000000 8 H 2.805341 1.813969 0.000000 9 H 3.055779 3.065052 2.477525 0.000000 10 H 4.227788 3.697748 4.257971 2.481552 0.000000 11 H 3.701909 2.435143 3.696225 3.071062 1.818817 12 H 2.650139 3.704557 4.630895 3.882591 3.288241 13 H 3.376331 4.607221 5.066861 3.409828 2.696793 14 H 2.114027 3.882559 3.436574 2.027901 3.409828 15 H 1.074677 3.335282 2.796936 3.436574 5.066861 16 H 1.075828 2.800788 3.335282 3.882559 4.607221 11 12 13 14 15 11 H 0.000000 12 H 2.782726 0.000000 13 H 3.288241 1.818817 0.000000 14 H 3.882591 3.071062 2.481552 0.000000 15 H 4.630895 3.696225 4.257971 2.477525 0.000000 16 H 3.704557 2.435143 3.697748 3.065052 1.813969 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413112 -1.147171 1.200422 2 6 0 0.413112 0.225752 1.206521 3 6 0 -0.772571 0.950901 1.175784 4 6 0 -0.772571 0.950901 -1.175784 5 6 0 0.413112 0.225752 -1.206521 6 6 0 0.413112 -1.147171 -1.200422 7 1 0 -0.501841 -1.676584 1.400394 8 1 0 1.311949 -1.701968 1.398468 9 1 0 1.336400 0.745414 1.013951 10 1 0 -0.771851 2.010926 1.348397 11 1 0 -1.696573 0.445315 1.391363 12 1 0 -1.696573 0.445315 -1.391363 13 1 0 -0.771851 2.010926 -1.348397 14 1 0 1.336400 0.745414 -1.013951 15 1 0 1.311949 -1.701968 -1.398468 16 1 0 -0.501841 -1.676584 -1.400394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4813837 3.6340773 2.3596563 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3346554191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.565676963 A.U. after 12 cycles Convg = 0.6329D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005869511 0.010066668 -0.002044677 2 6 0.003680465 -0.020595858 -0.043799268 3 6 -0.009813557 0.009935255 0.013972777 4 6 -0.009813557 0.009935255 -0.013972777 5 6 0.003680465 -0.020595857 0.043799269 6 6 0.005869511 0.010066668 0.002044677 7 1 0.000393126 0.000565788 0.003402141 8 1 0.000207485 0.001173973 0.008705911 9 1 0.000211468 -0.002172202 -0.011777254 10 1 -0.000690194 0.000577389 0.005203780 11 1 0.000141696 0.000448986 0.002445785 12 1 0.000141696 0.000448986 -0.002445785 13 1 -0.000690194 0.000577389 -0.005203780 14 1 0.000211468 -0.002172202 0.011777254 15 1 0.000207485 0.001173973 -0.008705911 16 1 0.000393126 0.000565788 -0.003402141 ------------------------------------------------------------------- Cartesian Forces: Max 0.043799269 RMS 0.011462179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019637248 RMS 0.007744180 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.18032 0.00647 0.01458 0.01783 0.02006 Eigenvalues --- 0.02645 0.03667 0.04582 0.05692 0.05820 Eigenvalues --- 0.05851 0.06080 0.06621 0.07506 0.07539 Eigenvalues --- 0.07676 0.07821 0.07822 0.07979 0.08441 Eigenvalues --- 0.09057 0.09695 0.13056 0.15504 0.15566 Eigenvalues --- 0.16254 0.17645 0.33860 0.36028 0.36031 Eigenvalues --- 0.36031 0.36031 0.36055 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.37863 0.39249 0.40665 Eigenvalues --- 0.41258 0.539851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.60507 -0.52443 -0.20717 -0.20717 0.17992 R1 D3 D26 D4 D28 1 0.17992 0.13017 -0.13017 0.12941 -0.12941 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06490 0.17992 -0.00564 -0.18032 2 R2 0.00335 -0.00093 0.00000 0.00647 3 R3 0.00404 0.00056 -0.02859 0.01458 4 R4 -0.06646 -0.20717 0.00000 0.01783 5 R5 0.00000 -0.00237 0.00000 0.02006 6 R6 0.57195 0.60507 0.01644 0.02645 7 R7 -0.00430 -0.00098 0.00000 0.03667 8 R8 -0.00357 0.00087 0.00000 0.04582 9 R9 -0.06646 -0.20717 0.00569 0.05692 10 R10 -0.00357 0.00087 0.00000 0.05820 11 R11 -0.00430 -0.00098 -0.01453 0.05851 12 R12 0.06490 0.17992 0.00000 0.06080 13 R13 0.00000 -0.00237 0.00017 0.06621 14 R14 0.00404 0.00056 0.00000 0.07506 15 R15 0.00335 -0.00093 -0.00589 0.07539 16 R16 -0.57268 -0.52443 0.00000 0.07676 17 A1 -0.01939 -0.02914 0.00000 0.07821 18 A2 -0.02975 -0.02078 0.00544 0.07822 19 A3 -0.01896 -0.00269 -0.00044 0.07979 20 A4 -0.00089 0.01090 -0.00152 0.08441 21 A5 -0.01286 -0.00034 0.00659 0.09057 22 A6 0.01318 -0.01012 0.00000 0.09695 23 A7 -0.10724 -0.11043 0.00000 0.13056 24 A8 0.02945 0.02373 0.00000 0.15504 25 A9 0.02138 0.02796 0.00247 0.15566 26 A10 -0.04199 0.00035 -0.02161 0.16254 27 A11 -0.01387 -0.01462 0.00000 0.17645 28 A12 0.02013 0.00308 0.01458 0.33860 29 A13 -0.10724 -0.11043 -0.00179 0.36028 30 A14 -0.01387 -0.01462 0.00000 0.36031 31 A15 -0.04199 0.00035 0.00002 0.36031 32 A16 0.02138 0.02796 0.00000 0.36031 33 A17 0.02945 0.02373 -0.00011 0.36055 34 A18 0.02013 0.00308 0.00000 0.36059 35 A19 -0.00089 0.01090 0.00000 0.36059 36 A20 0.01318 -0.01012 -0.00238 0.36064 37 A21 -0.01286 -0.00034 0.00000 0.36367 38 A22 -0.02975 -0.02078 -0.00617 0.37863 39 A23 -0.01939 -0.02914 0.00000 0.39249 40 A24 -0.01896 -0.00269 -0.00502 0.40665 41 A25 0.11135 0.10381 0.00000 0.41258 42 A26 0.00904 0.01555 -0.05519 0.53985 43 A27 0.03940 0.00277 0.000001000.00000 44 A28 0.11135 0.10381 0.000001000.00000 45 A29 0.03940 0.00277 0.000001000.00000 46 A30 0.00904 0.01555 0.000001000.00000 47 D1 -0.01474 -0.00855 0.000001000.00000 48 D2 -0.01367 -0.00931 0.000001000.00000 49 D3 0.16853 0.13017 0.000001000.00000 50 D4 0.16960 0.12941 0.000001000.00000 51 D5 0.06493 0.05453 0.000001000.00000 52 D6 0.17540 0.11815 0.000001000.00000 53 D7 -0.00924 -0.02129 0.000001000.00000 54 D8 0.06045 0.05655 0.000001000.00000 55 D9 0.17093 0.12018 0.000001000.00000 56 D10 -0.01372 -0.01926 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00662 -0.00074 0.000001000.00000 59 D13 -0.00289 -0.00171 0.000001000.00000 60 D14 0.00289 0.00171 0.000001000.00000 61 D15 -0.00373 0.00097 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00662 0.00074 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00373 -0.00097 0.000001000.00000 66 D20 -0.06493 -0.05453 0.000001000.00000 67 D21 -0.06045 -0.05655 0.000001000.00000 68 D22 0.00924 0.02129 0.000001000.00000 69 D23 0.01372 0.01926 0.000001000.00000 70 D24 -0.17540 -0.11815 0.000001000.00000 71 D25 -0.17093 -0.12018 0.000001000.00000 72 D26 -0.16853 -0.13017 0.000001000.00000 73 D27 0.01474 0.00855 0.000001000.00000 74 D28 -0.16960 -0.12941 0.000001000.00000 75 D29 0.01367 0.00931 0.000001000.00000 76 D30 0.05763 0.06572 0.000001000.00000 77 D31 0.05869 0.06496 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00088 0.00220 0.000001000.00000 80 D34 -0.00580 0.00511 0.000001000.00000 81 D35 0.00580 -0.00511 0.000001000.00000 82 D36 0.00493 -0.00290 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00088 -0.00220 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00493 0.00290 0.000001000.00000 87 D41 -0.05763 -0.06572 0.000001000.00000 88 D42 -0.05869 -0.06496 0.000001000.00000 RFO step: Lambda0=1.759337193D-04 Lambda=-3.35605445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04468058 RMS(Int)= 0.00111264 Iteration 2 RMS(Cart)= 0.00158518 RMS(Int)= 0.00030378 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00030378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030378 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59447 -0.01189 0.00000 0.00545 0.00545 2.59992 R2 2.03302 -0.00116 0.00000 -0.00154 -0.00154 2.03148 R3 2.03085 -0.00132 0.00000 -0.00141 -0.00141 2.02943 R4 2.62708 -0.01329 0.00000 -0.00772 -0.00771 2.61937 R5 2.03494 -0.00425 0.00000 -0.00019 -0.00019 2.03475 R6 4.44382 0.00755 0.00000 -0.07357 -0.07349 4.37033 R7 2.02954 -0.00108 0.00000 -0.00102 -0.00102 2.02852 R8 2.03167 -0.00091 0.00000 -0.00104 -0.00104 2.03064 R9 2.62708 -0.01329 0.00000 -0.00772 -0.00771 2.61937 R10 2.03167 -0.00091 0.00000 -0.00104 -0.00104 2.03064 R11 2.02954 -0.00108 0.00000 -0.00102 -0.00102 2.02852 R12 2.59447 -0.01189 0.00000 0.00545 0.00545 2.59992 R13 2.03494 -0.00425 0.00000 -0.00019 -0.00019 2.03475 R14 2.03085 -0.00132 0.00000 -0.00141 -0.00141 2.02943 R15 2.03302 -0.00116 0.00000 -0.00154 -0.00154 2.03148 R16 4.53694 0.01634 0.00000 -0.10345 -0.10353 4.43341 A1 2.08434 -0.00064 0.00000 -0.00227 -0.00158 2.08276 A2 2.11230 -0.00074 0.00000 0.00246 0.00245 2.11475 A3 2.00756 0.00263 0.00000 0.00609 0.00533 2.01289 A4 2.11942 0.00864 0.00000 -0.00464 -0.00497 2.11446 A5 2.07348 -0.00512 0.00000 -0.00300 -0.00334 2.07014 A6 2.06644 -0.00531 0.00000 -0.00219 -0.00255 2.06389 A7 1.59291 0.01147 0.00000 0.04058 0.04079 1.63370 A8 2.10681 -0.00122 0.00000 0.00299 0.00295 2.10976 A9 2.07520 -0.00069 0.00000 0.00083 0.00136 2.07656 A10 1.73222 0.00184 0.00000 -0.01111 -0.01145 1.72076 A11 1.77268 -0.01405 0.00000 -0.04780 -0.04795 1.72473 A12 2.01806 0.00201 0.00000 0.00354 0.00289 2.02094 A13 1.59291 0.01147 0.00000 0.04058 0.04079 1.63370 A14 1.77268 -0.01405 0.00000 -0.04780 -0.04795 1.72473 A15 1.73222 0.00184 0.00000 -0.01111 -0.01145 1.72076 A16 2.07520 -0.00069 0.00000 0.00083 0.00136 2.07656 A17 2.10681 -0.00122 0.00000 0.00299 0.00295 2.10976 A18 2.01806 0.00201 0.00000 0.00354 0.00289 2.02094 A19 2.11942 0.00864 0.00000 -0.00464 -0.00497 2.11446 A20 2.06644 -0.00531 0.00000 -0.00219 -0.00255 2.06389 A21 2.07348 -0.00512 0.00000 -0.00300 -0.00334 2.07014 A22 2.11230 -0.00074 0.00000 0.00246 0.00245 2.11475 A23 2.08434 -0.00064 0.00000 -0.00227 -0.00158 2.08276 A24 2.00756 0.00263 0.00000 0.00609 0.00533 2.01289 A25 1.57524 0.00982 0.00000 0.04677 0.04678 1.62202 A26 1.75776 -0.01446 0.00000 -0.05048 -0.05060 1.70716 A27 1.75614 0.00103 0.00000 -0.01327 -0.01353 1.74261 A28 1.57524 0.00982 0.00000 0.04677 0.04678 1.62202 A29 1.75614 0.00103 0.00000 -0.01327 -0.01353 1.74261 A30 1.75776 -0.01446 0.00000 -0.05048 -0.05060 1.70716 D1 -0.24626 -0.00853 0.00000 -0.04452 -0.04450 -0.29076 D2 3.13198 0.00102 0.00000 0.00375 0.00371 3.13569 D3 -2.95074 -0.01247 0.00000 -0.06245 -0.06239 -3.01313 D4 0.42750 -0.00291 0.00000 -0.01419 -0.01418 0.41331 D5 -1.55207 0.01882 0.00000 0.07950 0.07945 -1.47262 D6 2.95884 0.00983 0.00000 0.06731 0.06721 3.02605 D7 0.26244 0.00909 0.00000 0.04781 0.04783 0.31026 D8 1.35380 0.00931 0.00000 0.03132 0.03131 1.38511 D9 -0.41848 0.00033 0.00000 0.01913 0.01907 -0.39941 D10 -3.11488 -0.00041 0.00000 -0.00037 -0.00032 -3.11520 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09203 0.00013 0.00000 0.00411 0.00354 2.09557 D13 -2.11901 -0.00133 0.00000 -0.00995 -0.00993 -2.12895 D14 2.11901 0.00133 0.00000 0.00995 0.00993 2.12895 D15 -2.07214 0.00145 0.00000 0.01406 0.01347 -2.05867 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09203 -0.00013 0.00000 -0.00411 -0.00354 -2.09557 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07214 -0.00145 0.00000 -0.01406 -0.01347 2.05867 D20 1.55207 -0.01882 0.00000 -0.07950 -0.07945 1.47262 D21 -1.35380 -0.00931 0.00000 -0.03132 -0.03131 -1.38511 D22 -0.26244 -0.00909 0.00000 -0.04781 -0.04783 -0.31026 D23 3.11488 0.00041 0.00000 0.00037 0.00032 3.11520 D24 -2.95884 -0.00983 0.00000 -0.06731 -0.06721 -3.02605 D25 0.41848 -0.00033 0.00000 -0.01913 -0.01907 0.39941 D26 2.95074 0.01247 0.00000 0.06245 0.06239 3.01313 D27 0.24626 0.00853 0.00000 0.04452 0.04450 0.29076 D28 -0.42750 0.00291 0.00000 0.01419 0.01418 -0.41331 D29 -3.13198 -0.00102 0.00000 -0.00375 -0.00371 -3.13569 D30 1.54216 -0.01964 0.00000 -0.07607 -0.07610 1.46606 D31 -1.36278 -0.01008 0.00000 -0.02781 -0.02789 -1.39067 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.12380 0.00155 0.00000 0.01135 0.01132 2.13512 D34 -2.09535 0.00014 0.00000 -0.00223 -0.00155 -2.09690 D35 2.09535 -0.00014 0.00000 0.00223 0.00155 2.09690 D36 -2.06404 0.00142 0.00000 0.01358 0.01287 -2.05117 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.12380 -0.00155 0.00000 -0.01135 -0.01132 -2.13512 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06404 -0.00142 0.00000 -0.01358 -0.01287 2.05117 D41 -1.54216 0.01964 0.00000 0.07607 0.07610 -1.46606 D42 1.36278 0.01008 0.00000 0.02781 0.02789 1.39067 Item Value Threshold Converged? Maximum Force 0.019637 0.000450 NO RMS Force 0.007744 0.000300 NO Maximum Displacement 0.164032 0.001800 NO RMS Displacement 0.044704 0.001200 NO Predicted change in Energy=-1.275427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178678 -0.293716 -1.173029 2 6 0 -0.044577 0.481996 -1.243477 3 6 0 1.217735 -0.083931 -1.156339 4 6 0 1.217735 -0.083931 1.156339 5 6 0 -0.044577 0.481996 1.243477 6 6 0 -1.178678 -0.293716 1.173029 7 1 0 -1.100151 -1.355848 -1.319171 8 1 0 -2.150538 0.124733 -1.356642 9 1 0 -0.137436 1.545191 -1.100752 10 1 0 2.098994 0.507634 -1.316717 11 1 0 1.327242 -1.140130 -1.321097 12 1 0 1.327242 -1.140130 1.321097 13 1 0 2.098994 0.507634 1.316717 14 1 0 -0.137436 1.545191 1.100752 15 1 0 -2.150538 0.124733 1.356642 16 1 0 -1.100151 -1.355848 1.319171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375818 0.000000 3 C 2.405636 1.386109 0.000000 4 C 3.348546 2.769986 2.312677 0.000000 5 C 2.779823 2.486953 2.769986 1.386109 0.000000 6 C 2.346059 2.779823 3.348546 2.405636 1.375818 7 H 1.075011 2.120763 2.648940 3.621949 3.325517 8 H 1.073930 2.139045 3.380670 4.207597 3.365014 9 H 2.114470 1.076743 2.119815 3.095963 2.575736 10 H 3.377269 2.144976 1.073447 2.691203 3.339184 11 H 2.649146 2.125842 1.074566 2.695410 3.330198 12 H 3.635480 3.330198 2.695410 1.074566 2.125842 13 H 4.193344 3.339184 2.691203 1.073447 2.144976 14 H 3.104166 2.575736 3.095963 2.119815 1.076743 15 H 2.742052 3.365014 4.207597 3.380670 2.139045 16 H 2.710231 3.325517 3.621949 2.648940 2.120763 6 7 8 9 10 6 C 0.000000 7 H 2.710231 0.000000 8 H 2.742052 1.815720 0.000000 9 H 3.104166 3.064401 2.477047 0.000000 10 H 4.193344 3.702310 4.266935 2.474831 0.000000 11 H 3.635480 2.436960 3.700824 3.066721 1.819545 12 H 2.649146 3.593018 4.567835 3.901485 3.204495 13 H 3.377269 4.544777 5.035076 3.452869 2.633435 14 H 2.114470 3.898573 3.479808 2.201505 3.452869 15 H 1.073930 3.233482 2.713283 3.479808 5.035076 16 H 1.075011 2.638342 3.233482 3.898573 4.544777 11 12 13 14 15 11 H 0.000000 12 H 2.642193 0.000000 13 H 3.204495 1.819545 0.000000 14 H 3.901485 3.066721 2.474831 0.000000 15 H 4.567835 3.700824 4.266935 2.477047 0.000000 16 H 3.593018 2.436960 3.702310 3.064401 1.815720 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412084 -1.146423 1.173029 2 6 0 0.412084 0.227590 1.243477 3 6 0 -0.767678 0.949995 1.156339 4 6 0 -0.767678 0.949995 -1.156339 5 6 0 0.412084 0.227590 -1.243477 6 6 0 0.412084 -1.146423 -1.173029 7 1 0 -0.508926 -1.681244 1.319171 8 1 0 1.306140 -1.712351 1.356642 9 1 0 1.342061 0.751181 1.100752 10 1 0 -0.776928 2.011353 1.316717 11 1 0 -1.701280 0.444094 1.321097 12 1 0 -1.701280 0.444094 -1.321097 13 1 0 -0.776928 2.011353 -1.316717 14 1 0 1.342061 0.751181 -1.100752 15 1 0 1.306140 -1.712351 -1.356642 16 1 0 -0.508926 -1.681244 -1.319171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4853893 3.6676411 2.3763356 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7274316667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.578424004 A.U. after 12 cycles Convg = 0.5282D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004792992 0.009228269 0.002476329 2 6 0.002479355 -0.019105206 -0.031529229 3 6 -0.007574520 0.008916740 0.012409529 4 6 -0.007574520 0.008916740 -0.012409529 5 6 0.002479355 -0.019105206 0.031529229 6 6 0.004792992 0.009228269 -0.002476329 7 1 0.000089796 0.000384094 0.001645657 8 1 0.000456028 0.001293073 0.005896285 9 1 -0.000033476 -0.001590911 -0.009481947 10 1 -0.000662692 0.000578071 0.003315484 11 1 0.000452516 0.000295870 0.001272623 12 1 0.000452516 0.000295870 -0.001272623 13 1 -0.000662692 0.000578071 -0.003315484 14 1 -0.000033476 -0.001590911 0.009481947 15 1 0.000456028 0.001293073 -0.005896285 16 1 0.000089796 0.000384094 -0.001645657 ------------------------------------------------------------------- Cartesian Forces: Max 0.031529229 RMS 0.008934995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015030855 RMS 0.005783370 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.18010 0.00636 0.01728 0.01758 0.02030 Eigenvalues --- 0.02811 0.03779 0.04789 0.05620 0.05846 Eigenvalues --- 0.06158 0.06217 0.06794 0.07372 0.07466 Eigenvalues --- 0.07701 0.07744 0.07826 0.07877 0.08652 Eigenvalues --- 0.09336 0.09367 0.13555 0.15313 0.15369 Eigenvalues --- 0.15956 0.17900 0.33792 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36063 0.36367 0.37904 0.39252 0.40654 Eigenvalues --- 0.41251 0.533501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.61075 -0.52329 -0.20722 -0.20722 0.17903 R1 D3 D26 D4 D28 1 0.17903 0.13104 -0.13104 0.12915 -0.12915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06532 0.17903 -0.00393 -0.18010 2 R2 0.00339 -0.00088 0.00000 0.00636 3 R3 0.00408 0.00055 0.00000 0.01728 4 R4 -0.06618 -0.20722 -0.02198 0.01758 5 R5 0.00000 -0.00236 0.00000 0.02030 6 R6 0.57244 0.61075 -0.01735 0.02811 7 R7 -0.00424 -0.00099 0.00000 0.03779 8 R8 -0.00352 0.00092 0.00000 0.04789 9 R9 -0.06618 -0.20722 0.00025 0.05620 10 R10 -0.00352 0.00092 0.00000 0.05846 11 R11 -0.00424 -0.00099 -0.01389 0.06158 12 R12 0.06532 0.17903 0.00000 0.06217 13 R13 0.00000 -0.00236 -0.00058 0.06794 14 R14 0.00408 0.00055 -0.00648 0.07372 15 R15 0.00339 -0.00088 0.00000 0.07466 16 R16 -0.57415 -0.52329 0.00000 0.07701 17 A1 -0.01732 -0.02722 0.00000 0.07744 18 A2 -0.03098 -0.02114 -0.00147 0.07826 19 A3 -0.01720 -0.00202 0.00008 0.07877 20 A4 -0.00051 0.01124 -0.00081 0.08652 21 A5 -0.01274 -0.00050 0.00623 0.09336 22 A6 0.01279 -0.00985 0.00000 0.09367 23 A7 -0.10716 -0.10928 0.00000 0.13555 24 A8 0.03036 0.02350 0.00000 0.15313 25 A9 0.01925 0.02591 0.00194 0.15369 26 A10 -0.04192 -0.00007 -0.01524 0.15956 27 A11 -0.01310 -0.01365 0.00000 0.17900 28 A12 0.01803 0.00230 0.01018 0.33792 29 A13 -0.10716 -0.10928 -0.00091 0.36030 30 A14 -0.01310 -0.01365 0.00000 0.36031 31 A15 -0.04192 -0.00007 -0.00009 0.36031 32 A16 0.01925 0.02591 0.00000 0.36031 33 A17 0.03036 0.02350 0.00001 0.36056 34 A18 0.01803 0.00230 0.00000 0.36059 35 A19 -0.00051 0.01124 0.00000 0.36059 36 A20 0.01279 -0.00985 -0.00160 0.36063 37 A21 -0.01274 -0.00050 0.00000 0.36367 38 A22 -0.03098 -0.02114 -0.00367 0.37904 39 A23 -0.01732 -0.02722 0.00000 0.39252 40 A24 -0.01720 -0.00202 -0.00259 0.40654 41 A25 0.11002 0.09981 0.00000 0.41251 42 A26 0.00972 0.01700 -0.03877 0.53350 43 A27 0.04005 0.00516 0.000001000.00000 44 A28 0.11002 0.09981 0.000001000.00000 45 A29 0.04005 0.00516 0.000001000.00000 46 A30 0.00972 0.01700 0.000001000.00000 47 D1 -0.01406 -0.00761 0.000001000.00000 48 D2 -0.01426 -0.00951 0.000001000.00000 49 D3 0.16953 0.13104 0.000001000.00000 50 D4 0.16934 0.12915 0.000001000.00000 51 D5 0.06345 0.05160 0.000001000.00000 52 D6 0.17411 0.11548 0.000001000.00000 53 D7 -0.01034 -0.02283 0.000001000.00000 54 D8 0.05961 0.05495 0.000001000.00000 55 D9 0.17027 0.11883 0.000001000.00000 56 D10 -0.01418 -0.01947 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00552 0.00076 0.000001000.00000 59 D13 -0.00075 -0.00032 0.000001000.00000 60 D14 0.00075 0.00032 0.000001000.00000 61 D15 -0.00477 0.00107 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00552 -0.00076 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00477 -0.00107 0.000001000.00000 66 D20 -0.06345 -0.05160 0.000001000.00000 67 D21 -0.05961 -0.05495 0.000001000.00000 68 D22 0.01034 0.02283 0.000001000.00000 69 D23 0.01418 0.01947 0.000001000.00000 70 D24 -0.17411 -0.11548 0.000001000.00000 71 D25 -0.17027 -0.11883 0.000001000.00000 72 D26 -0.16953 -0.13104 0.000001000.00000 73 D27 0.01406 0.00761 0.000001000.00000 74 D28 -0.16934 -0.12915 0.000001000.00000 75 D29 0.01426 0.00951 0.000001000.00000 76 D30 0.05842 0.06581 0.000001000.00000 77 D31 0.05823 0.06392 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00111 0.00286 0.000001000.00000 80 D34 -0.00444 0.00656 0.000001000.00000 81 D35 0.00444 -0.00656 0.000001000.00000 82 D36 0.00555 -0.00370 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00111 -0.00286 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00555 0.00370 0.000001000.00000 87 D41 -0.05842 -0.06581 0.000001000.00000 88 D42 -0.05823 -0.06392 0.000001000.00000 RFO step: Lambda0=8.559058429D-05 Lambda=-2.45392912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04433685 RMS(Int)= 0.00110560 Iteration 2 RMS(Cart)= 0.00164946 RMS(Int)= 0.00023700 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00023700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023700 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59992 -0.00955 0.00000 0.00063 0.00062 2.60054 R2 2.03148 -0.00060 0.00000 -0.00069 -0.00069 2.03079 R3 2.02943 -0.00092 0.00000 -0.00140 -0.00140 2.02804 R4 2.61937 -0.00974 0.00000 -0.00898 -0.00897 2.61040 R5 2.03475 -0.00282 0.00000 0.00088 0.00088 2.03563 R6 4.37033 0.00448 0.00000 -0.07752 -0.07746 4.29287 R7 2.02852 -0.00072 0.00000 -0.00093 -0.00093 2.02759 R8 2.03064 -0.00044 0.00000 -0.00026 -0.00026 2.03038 R9 2.61937 -0.00974 0.00000 -0.00898 -0.00897 2.61040 R10 2.03064 -0.00044 0.00000 -0.00026 -0.00026 2.03038 R11 2.02852 -0.00072 0.00000 -0.00093 -0.00093 2.02759 R12 2.59992 -0.00955 0.00000 0.00063 0.00062 2.60054 R13 2.03475 -0.00282 0.00000 0.00088 0.00088 2.03563 R14 2.02943 -0.00092 0.00000 -0.00140 -0.00140 2.02804 R15 2.03148 -0.00060 0.00000 -0.00069 -0.00069 2.03079 R16 4.43341 0.00951 0.00000 -0.11101 -0.11108 4.32233 A1 2.08276 -0.00019 0.00000 -0.00160 -0.00096 2.08180 A2 2.11475 -0.00088 0.00000 -0.00223 -0.00240 2.11235 A3 2.01289 0.00169 0.00000 0.00471 0.00427 2.01716 A4 2.11446 0.00582 0.00000 -0.00651 -0.00677 2.10769 A5 2.07014 -0.00378 0.00000 -0.00326 -0.00351 2.06663 A6 2.06389 -0.00365 0.00000 -0.00054 -0.00083 2.06306 A7 1.63370 0.00836 0.00000 0.04110 0.04115 1.67485 A8 2.10976 -0.00114 0.00000 -0.00069 -0.00092 2.10884 A9 2.07656 -0.00013 0.00000 0.00163 0.00218 2.07874 A10 1.72076 0.00196 0.00000 -0.00164 -0.00184 1.71892 A11 1.72473 -0.01050 0.00000 -0.04639 -0.04645 1.67828 A12 2.02094 0.00117 0.00000 0.00118 0.00084 2.02179 A13 1.63370 0.00836 0.00000 0.04110 0.04115 1.67485 A14 1.72473 -0.01050 0.00000 -0.04639 -0.04645 1.67828 A15 1.72076 0.00196 0.00000 -0.00164 -0.00184 1.71892 A16 2.07656 -0.00013 0.00000 0.00163 0.00218 2.07874 A17 2.10976 -0.00114 0.00000 -0.00069 -0.00092 2.10884 A18 2.02094 0.00117 0.00000 0.00118 0.00084 2.02179 A19 2.11446 0.00582 0.00000 -0.00651 -0.00677 2.10769 A20 2.06389 -0.00365 0.00000 -0.00054 -0.00083 2.06306 A21 2.07014 -0.00378 0.00000 -0.00326 -0.00351 2.06663 A22 2.11475 -0.00088 0.00000 -0.00223 -0.00240 2.11235 A23 2.08276 -0.00019 0.00000 -0.00160 -0.00096 2.08180 A24 2.01289 0.00169 0.00000 0.00471 0.00427 2.01716 A25 1.62202 0.00741 0.00000 0.04760 0.04753 1.66955 A26 1.70716 -0.01063 0.00000 -0.04561 -0.04564 1.66152 A27 1.74261 0.00120 0.00000 -0.00664 -0.00673 1.73588 A28 1.62202 0.00741 0.00000 0.04760 0.04753 1.66955 A29 1.74261 0.00120 0.00000 -0.00664 -0.00673 1.73588 A30 1.70716 -0.01063 0.00000 -0.04561 -0.04564 1.66152 D1 -0.29076 -0.00699 0.00000 -0.05130 -0.05130 -0.34205 D2 3.13569 0.00010 0.00000 -0.00990 -0.00995 3.12575 D3 -3.01313 -0.00909 0.00000 -0.05483 -0.05481 -3.06795 D4 0.41331 -0.00199 0.00000 -0.01343 -0.01346 0.39985 D5 -1.47262 0.01455 0.00000 0.08034 0.08029 -1.39233 D6 3.02605 0.00722 0.00000 0.05670 0.05667 3.08272 D7 0.31026 0.00722 0.00000 0.05076 0.05080 0.36107 D8 1.38511 0.00745 0.00000 0.03866 0.03860 1.42371 D9 -0.39941 0.00012 0.00000 0.01502 0.01498 -0.38443 D10 -3.11520 0.00012 0.00000 0.00908 0.00911 -3.10608 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09557 -0.00004 0.00000 0.00299 0.00245 2.09801 D13 -2.12895 -0.00098 0.00000 -0.00796 -0.00817 -2.13712 D14 2.12895 0.00098 0.00000 0.00796 0.00817 2.13712 D15 -2.05867 0.00094 0.00000 0.01095 0.01062 -2.04805 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09557 0.00004 0.00000 -0.00299 -0.00245 -2.09801 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05867 -0.00094 0.00000 -0.01095 -0.01062 2.04805 D20 1.47262 -0.01455 0.00000 -0.08034 -0.08029 1.39233 D21 -1.38511 -0.00745 0.00000 -0.03866 -0.03860 -1.42371 D22 -0.31026 -0.00722 0.00000 -0.05076 -0.05080 -0.36107 D23 3.11520 -0.00012 0.00000 -0.00908 -0.00911 3.10608 D24 -3.02605 -0.00722 0.00000 -0.05670 -0.05667 -3.08272 D25 0.39941 -0.00012 0.00000 -0.01502 -0.01498 0.38443 D26 3.01313 0.00909 0.00000 0.05483 0.05481 3.06795 D27 0.29076 0.00699 0.00000 0.05130 0.05130 0.34205 D28 -0.41331 0.00199 0.00000 0.01343 0.01346 -0.39985 D29 -3.13569 -0.00010 0.00000 0.00990 0.00995 -3.12575 D30 1.46606 -0.01503 0.00000 -0.07669 -0.07670 1.38936 D31 -1.39067 -0.00793 0.00000 -0.03529 -0.03535 -1.42602 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.13512 0.00106 0.00000 0.00789 0.00807 2.14319 D34 -2.09690 0.00028 0.00000 -0.00100 -0.00038 -2.09728 D35 2.09690 -0.00028 0.00000 0.00100 0.00038 2.09728 D36 -2.05117 0.00078 0.00000 0.00889 0.00845 -2.04272 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.13512 -0.00106 0.00000 -0.00789 -0.00807 -2.14319 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05117 -0.00078 0.00000 -0.00889 -0.00845 2.04272 D41 -1.46606 0.01503 0.00000 0.07669 0.07670 -1.38936 D42 1.39067 0.00793 0.00000 0.03529 0.03535 1.42602 Item Value Threshold Converged? Maximum Force 0.015031 0.000450 NO RMS Force 0.005783 0.000300 NO Maximum Displacement 0.175889 0.001800 NO RMS Displacement 0.044316 0.001200 NO Predicted change in Energy=-9.749660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175459 -0.290622 -1.143640 2 6 0 -0.042608 0.478805 -1.279324 3 6 0 1.212453 -0.080122 -1.135844 4 6 0 1.212453 -0.080122 1.135844 5 6 0 -0.042608 0.478805 1.279324 6 6 0 -1.175459 -0.290622 1.143640 7 1 0 -1.100447 -1.358217 -1.241003 8 1 0 -2.149758 0.123352 -1.320006 9 1 0 -0.136345 1.548515 -1.193829 10 1 0 2.096898 0.506318 -1.294194 11 1 0 1.327858 -1.142100 -1.251109 12 1 0 1.327858 -1.142100 1.251109 13 1 0 2.096898 0.506318 1.294194 14 1 0 -0.136344 1.548515 1.193829 15 1 0 -2.149758 0.123352 1.320006 16 1 0 -1.100447 -1.358217 1.241003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376146 0.000000 3 C 2.397184 1.381363 0.000000 4 C 3.307941 2.778599 2.271688 0.000000 5 C 2.783185 2.558648 2.778599 1.381363 0.000000 6 C 2.287279 2.783185 3.307941 2.397184 1.376146 7 H 1.074646 2.120175 2.644634 3.554213 3.293284 8 H 1.073191 2.137307 3.373393 4.168580 3.364958 9 H 2.112984 1.077207 2.115437 3.146282 2.696210 10 H 3.371364 2.139735 1.072954 2.651649 3.346825 11 H 2.646348 2.122806 1.074430 2.615083 3.302817 12 H 3.567412 3.302817 2.615083 1.074430 2.122806 13 H 4.157699 3.346825 2.651649 1.072954 2.139735 14 H 3.150546 2.696210 3.146282 2.115437 1.077207 15 H 2.681451 3.364958 4.168580 3.373393 2.137307 16 H 2.613791 3.293284 3.554213 2.644634 2.120175 6 7 8 9 10 6 C 0.000000 7 H 2.613791 0.000000 8 H 2.681451 1.817234 0.000000 9 H 3.150546 3.062811 2.469989 0.000000 10 H 4.157699 3.701667 4.263967 2.466499 0.000000 11 H 3.567412 2.437925 3.701342 3.063752 1.819494 12 H 2.646348 3.486258 4.506197 3.919314 3.128462 13 H 3.371364 4.486282 5.001479 3.501971 2.588388 14 H 2.112984 3.912415 3.521972 2.387658 3.501971 15 H 1.073191 3.139245 2.640011 3.521972 5.001479 16 H 1.074646 2.482005 3.139245 3.912415 4.486282 11 12 13 14 15 11 H 0.000000 12 H 2.502218 0.000000 13 H 3.128462 1.819494 0.000000 14 H 3.919314 3.063752 2.466499 0.000000 15 H 4.506197 3.701342 4.263967 2.469989 0.000000 16 H 3.486258 2.437925 3.701667 3.062811 1.817234 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200392 -1.197879 1.143640 2 6 0 0.466585 -0.001840 1.279324 3 6 0 -0.200392 1.199292 1.135844 4 6 0 -0.200392 1.199292 -1.135844 5 6 0 0.466585 -0.001840 -1.279324 6 6 0 -0.200392 -1.197879 -1.143640 7 1 0 -1.270450 -1.216905 1.241003 8 1 0 0.297537 -2.132063 1.320006 9 1 0 1.540394 -0.001281 1.193829 10 1 0 0.306118 2.131817 1.294194 11 1 0 -1.268401 1.220998 1.251109 12 1 0 -1.268401 1.220998 -1.251109 13 1 0 0.306118 2.131817 -1.294194 14 1 0 1.540394 -0.001281 -1.193829 15 1 0 0.297537 -2.132063 -1.320006 16 1 0 -1.270450 -1.216905 -1.241003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5098444 3.7039077 2.3960273 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3765091736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.588206553 A.U. after 12 cycles Convg = 0.6730D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001542362 0.007266537 0.005386672 2 6 0.001986328 -0.015266383 -0.021063168 3 6 -0.003732408 0.007557435 0.010229567 4 6 -0.003732408 0.007557435 -0.010229567 5 6 0.001986328 -0.015266383 0.021063168 6 6 0.001542362 0.007266537 -0.005386672 7 1 -0.000271601 0.000406782 -0.000053502 8 1 0.000131386 0.000932994 0.003486918 9 1 0.000003049 -0.001696425 -0.007949846 10 1 -0.000227638 0.000411092 0.001881288 11 1 0.000568523 0.000387967 0.000154959 12 1 0.000568523 0.000387967 -0.000154959 13 1 -0.000227638 0.000411092 -0.001881288 14 1 0.000003049 -0.001696424 0.007949846 15 1 0.000131386 0.000932994 -0.003486918 16 1 -0.000271601 0.000406782 0.000053502 ------------------------------------------------------------------- Cartesian Forces: Max 0.021063168 RMS 0.006532536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010962560 RMS 0.004053363 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.18008 0.00625 0.01662 0.01680 0.02052 Eigenvalues --- 0.02883 0.03896 0.05004 0.05491 0.05859 Eigenvalues --- 0.06308 0.06389 0.06834 0.07235 0.07241 Eigenvalues --- 0.07781 0.07840 0.07857 0.07920 0.08905 Eigenvalues --- 0.09052 0.09534 0.14114 0.15128 0.15170 Eigenvalues --- 0.15903 0.18168 0.33685 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.37922 0.39265 0.40638 Eigenvalues --- 0.41249 0.530981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.61308 -0.52605 -0.20668 -0.20668 0.17887 R1 D26 D3 D4 D28 1 0.17887 -0.12961 0.12961 0.12812 -0.12812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06556 0.17887 -0.00194 -0.18008 2 R2 0.00343 -0.00090 0.00000 0.00625 3 R3 0.00414 0.00059 0.00000 0.01662 4 R4 -0.06582 -0.20668 -0.01791 0.01680 5 R5 0.00000 -0.00244 0.00000 0.02052 6 R6 0.57381 0.61308 -0.01296 0.02883 7 R7 -0.00419 -0.00095 0.00000 0.03896 8 R8 -0.00347 0.00090 0.00000 0.05004 9 R9 -0.06582 -0.20668 0.00000 0.05491 10 R10 -0.00347 0.00090 0.00000 0.05859 11 R11 -0.00419 -0.00095 0.00000 0.06308 12 R12 0.06556 0.17887 -0.00923 0.06389 13 R13 0.00000 -0.00244 -0.00258 0.06834 14 R14 0.00414 0.00059 0.00000 0.07235 15 R15 0.00343 -0.00090 0.00611 0.07241 16 R16 -0.57473 -0.52605 0.00000 0.07781 17 A1 -0.01611 -0.02611 -0.00022 0.07840 18 A2 -0.03318 -0.02197 0.00000 0.07857 19 A3 -0.01606 -0.00179 0.00101 0.07920 20 A4 -0.00013 0.01154 0.00033 0.08905 21 A5 -0.01241 -0.00067 0.00000 0.09052 22 A6 0.01238 -0.00989 0.00441 0.09534 23 A7 -0.10775 -0.10715 0.00000 0.14114 24 A8 0.03233 0.02429 0.00000 0.15128 25 A9 0.01762 0.02439 0.00119 0.15170 26 A10 -0.04192 -0.00120 -0.00960 0.15903 27 A11 -0.01182 -0.01380 0.00000 0.18168 28 A12 0.01655 0.00195 0.00808 0.33685 29 A13 -0.10775 -0.10715 -0.00065 0.36030 30 A14 -0.01182 -0.01380 0.00000 0.36031 31 A15 -0.04192 -0.00120 -0.00005 0.36031 32 A16 0.01762 0.02439 0.00000 0.36031 33 A17 0.03233 0.02429 -0.00003 0.36056 34 A18 0.01655 0.00195 0.00000 0.36059 35 A19 -0.00013 0.01154 0.00000 0.36059 36 A20 0.01238 -0.00989 -0.00067 0.36064 37 A21 -0.01241 -0.00067 0.00000 0.36367 38 A22 -0.03318 -0.02197 -0.00221 0.37922 39 A23 -0.01611 -0.02611 0.00000 0.39265 40 A24 -0.01606 -0.00179 -0.00489 0.40638 41 A25 0.10867 0.09748 0.00000 0.41249 42 A26 0.01070 0.01704 -0.02480 0.53098 43 A27 0.04111 0.00725 0.000001000.00000 44 A28 0.10867 0.09748 0.000001000.00000 45 A29 0.04111 0.00725 0.000001000.00000 46 A30 0.01070 0.01704 0.000001000.00000 47 D1 -0.01312 -0.00824 0.000001000.00000 48 D2 -0.01482 -0.00972 0.000001000.00000 49 D3 0.17061 0.12961 0.000001000.00000 50 D4 0.16891 0.12812 0.000001000.00000 51 D5 0.06135 0.05098 0.000001000.00000 52 D6 0.17203 0.11478 0.000001000.00000 53 D7 -0.01179 -0.02270 0.000001000.00000 54 D8 0.05854 0.05413 0.000001000.00000 55 D9 0.16923 0.11794 0.000001000.00000 56 D10 -0.01460 -0.01954 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00416 0.00251 0.000001000.00000 59 D13 0.00193 0.00119 0.000001000.00000 60 D14 -0.00193 -0.00119 0.000001000.00000 61 D15 -0.00608 0.00131 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00416 -0.00251 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00608 -0.00131 0.000001000.00000 66 D20 -0.06135 -0.05098 0.000001000.00000 67 D21 -0.05854 -0.05413 0.000001000.00000 68 D22 0.01179 0.02270 0.000001000.00000 69 D23 0.01460 0.01954 0.000001000.00000 70 D24 -0.17203 -0.11478 0.000001000.00000 71 D25 -0.16923 -0.11794 0.000001000.00000 72 D26 -0.17061 -0.12961 0.000001000.00000 73 D27 0.01312 0.00824 0.000001000.00000 74 D28 -0.16891 -0.12812 0.000001000.00000 75 D29 0.01482 0.00972 0.000001000.00000 76 D30 0.05971 0.06352 0.000001000.00000 77 D31 0.05800 0.06203 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00327 0.00436 0.000001000.00000 80 D34 -0.00309 0.00785 0.000001000.00000 81 D35 0.00309 -0.00785 0.000001000.00000 82 D36 0.00636 -0.00349 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00327 -0.00436 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00636 0.00349 0.000001000.00000 87 D41 -0.05971 -0.06352 0.000001000.00000 88 D42 -0.05800 -0.06203 0.000001000.00000 RFO step: Lambda0=2.087594181D-05 Lambda=-1.68523575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.04194793 RMS(Int)= 0.00101434 Iteration 2 RMS(Cart)= 0.00155423 RMS(Int)= 0.00020876 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00020876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020876 ClnCor: largest displacement from symmetrization is 9.23D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60054 -0.00459 0.00000 0.00520 0.00519 2.60573 R2 2.03079 -0.00042 0.00000 -0.00069 -0.00069 2.03009 R3 2.02804 -0.00033 0.00000 -0.00027 -0.00027 2.02777 R4 2.61040 -0.00490 0.00000 -0.00204 -0.00203 2.60837 R5 2.03563 -0.00232 0.00000 0.00004 0.00004 2.03567 R6 4.29287 0.00281 0.00000 -0.08488 -0.08482 4.20805 R7 2.02759 -0.00024 0.00000 0.00002 0.00002 2.02761 R8 2.03038 -0.00034 0.00000 -0.00041 -0.00041 2.02997 R9 2.61040 -0.00490 0.00000 -0.00204 -0.00203 2.60837 R10 2.03038 -0.00034 0.00000 -0.00041 -0.00041 2.02997 R11 2.02759 -0.00024 0.00000 0.00002 0.00002 2.02761 R12 2.60054 -0.00459 0.00000 0.00520 0.00519 2.60573 R13 2.03563 -0.00232 0.00000 0.00004 0.00004 2.03567 R14 2.02804 -0.00033 0.00000 -0.00027 -0.00027 2.02777 R15 2.03079 -0.00042 0.00000 -0.00069 -0.00069 2.03009 R16 4.32233 0.00511 0.00000 -0.11332 -0.11338 4.20895 A1 2.08180 -0.00007 0.00000 -0.00237 -0.00191 2.07989 A2 2.11235 -0.00069 0.00000 -0.00234 -0.00262 2.10973 A3 2.01716 0.00083 0.00000 -0.00003 -0.00024 2.01692 A4 2.10769 0.00507 0.00000 -0.00049 -0.00075 2.10694 A5 2.06663 -0.00318 0.00000 -0.00517 -0.00526 2.06138 A6 2.06306 -0.00312 0.00000 -0.00307 -0.00319 2.05987 A7 1.67485 0.00564 0.00000 0.03944 0.03908 1.71393 A8 2.10884 -0.00083 0.00000 -0.00064 -0.00099 2.10785 A9 2.07874 0.00003 0.00000 0.00021 0.00069 2.07942 A10 1.71892 0.00197 0.00000 0.00533 0.00531 1.72423 A11 1.67828 -0.00726 0.00000 -0.03999 -0.03990 1.63839 A12 2.02179 0.00053 0.00000 -0.00233 -0.00245 2.01934 A13 1.67485 0.00564 0.00000 0.03944 0.03908 1.71393 A14 1.67828 -0.00726 0.00000 -0.03999 -0.03990 1.63839 A15 1.71892 0.00197 0.00000 0.00533 0.00531 1.72423 A16 2.07874 0.00003 0.00000 0.00021 0.00069 2.07942 A17 2.10884 -0.00083 0.00000 -0.00064 -0.00099 2.10785 A18 2.02179 0.00053 0.00000 -0.00233 -0.00245 2.01934 A19 2.10769 0.00507 0.00000 -0.00049 -0.00075 2.10694 A20 2.06306 -0.00312 0.00000 -0.00307 -0.00319 2.05987 A21 2.06663 -0.00318 0.00000 -0.00517 -0.00526 2.06138 A22 2.11235 -0.00069 0.00000 -0.00234 -0.00262 2.10973 A23 2.08180 -0.00007 0.00000 -0.00237 -0.00191 2.07989 A24 2.01716 0.00083 0.00000 -0.00003 -0.00024 2.01692 A25 1.66955 0.00519 0.00000 0.04479 0.04435 1.71390 A26 1.66152 -0.00710 0.00000 -0.03520 -0.03511 1.62642 A27 1.73588 0.00138 0.00000 -0.00008 0.00002 1.73590 A28 1.66955 0.00519 0.00000 0.04479 0.04435 1.71390 A29 1.73588 0.00138 0.00000 -0.00008 0.00002 1.73590 A30 1.66152 -0.00710 0.00000 -0.03520 -0.03511 1.62642 D1 -0.34205 -0.00572 0.00000 -0.05924 -0.05925 -0.40130 D2 3.12575 -0.00088 0.00000 -0.02848 -0.02843 3.09732 D3 -3.06795 -0.00613 0.00000 -0.04615 -0.04628 -3.11422 D4 0.39985 -0.00128 0.00000 -0.01540 -0.01546 0.38440 D5 -1.39233 0.01074 0.00000 0.07748 0.07756 -1.31477 D6 3.08272 0.00499 0.00000 0.04608 0.04616 3.12888 D7 0.36107 0.00560 0.00000 0.05408 0.05412 0.41518 D8 1.42371 0.00588 0.00000 0.04640 0.04639 1.47010 D9 -0.38443 0.00013 0.00000 0.01500 0.01499 -0.36944 D10 -3.10608 0.00074 0.00000 0.02300 0.02295 -3.08314 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09801 -0.00026 0.00000 0.00019 -0.00027 2.09774 D13 -2.13712 -0.00094 0.00000 -0.01010 -0.01045 -2.14757 D14 2.13712 0.00094 0.00000 0.01010 0.01045 2.14757 D15 -2.04805 0.00068 0.00000 0.01029 0.01018 -2.03788 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09801 0.00026 0.00000 -0.00019 0.00027 -2.09774 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04805 -0.00068 0.00000 -0.01029 -0.01018 2.03788 D20 1.39233 -0.01074 0.00000 -0.07748 -0.07756 1.31477 D21 -1.42371 -0.00588 0.00000 -0.04640 -0.04639 -1.47010 D22 -0.36107 -0.00560 0.00000 -0.05408 -0.05412 -0.41518 D23 3.10608 -0.00074 0.00000 -0.02300 -0.02295 3.08314 D24 -3.08272 -0.00499 0.00000 -0.04608 -0.04616 -3.12888 D25 0.38443 -0.00013 0.00000 -0.01500 -0.01499 0.36944 D26 3.06795 0.00613 0.00000 0.04615 0.04628 3.11422 D27 0.34205 0.00572 0.00000 0.05924 0.05925 0.40130 D28 -0.39985 0.00128 0.00000 0.01540 0.01546 -0.38440 D29 -3.12575 0.00088 0.00000 0.02848 0.02843 -3.09732 D30 1.38936 -0.01096 0.00000 -0.07445 -0.07461 1.31475 D31 -1.42602 -0.00611 0.00000 -0.04370 -0.04379 -1.46982 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.14319 0.00096 0.00000 0.00929 0.00959 2.15278 D34 -2.09728 0.00042 0.00000 0.00102 0.00149 -2.09578 D35 2.09728 -0.00042 0.00000 -0.00102 -0.00149 2.09578 D36 -2.04272 0.00054 0.00000 0.00827 0.00810 -2.03463 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.14319 -0.00096 0.00000 -0.00929 -0.00959 -2.15278 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.04272 -0.00054 0.00000 -0.00827 -0.00810 2.03463 D41 -1.38936 0.01096 0.00000 0.07445 0.07461 -1.31475 D42 1.42602 0.00611 0.00000 0.04370 0.04379 1.46982 Item Value Threshold Converged? Maximum Force 0.010963 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 0.177706 0.001800 NO RMS Displacement 0.041838 0.001200 NO Predicted change in Energy=-6.904480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176652 -0.287265 -1.113640 2 6 0 -0.040730 0.469279 -1.310293 3 6 0 1.212110 -0.075531 -1.113402 4 6 0 1.212110 -0.075531 1.113402 5 6 0 -0.040730 0.469279 1.310293 6 6 0 -1.176652 -0.287265 1.113640 7 1 0 -1.109588 -1.357784 -1.173359 8 1 0 -2.151035 0.126150 -1.289999 9 1 0 -0.135295 1.542116 -1.287867 10 1 0 2.096829 0.508963 -1.277385 11 1 0 1.336953 -1.139998 -1.185952 12 1 0 1.336953 -1.139998 1.185952 13 1 0 2.096829 0.508963 1.277385 14 1 0 -0.135295 1.542116 1.287867 15 1 0 -2.151035 0.126150 1.289999 16 1 0 -1.109588 -1.357784 1.173359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378894 0.000000 3 C 2.398128 1.380287 0.000000 4 C 3.272726 2.782215 2.226804 0.000000 5 C 2.781749 2.620585 2.782215 1.380287 0.000000 6 C 2.227280 2.781749 3.272726 2.398128 1.378894 7 H 1.074279 2.121172 2.652932 3.501961 3.263303 8 H 1.073050 2.138115 3.373812 4.138569 3.366399 9 H 2.112206 1.077230 2.112515 3.193489 2.812535 10 H 3.372902 2.138181 1.072964 2.615382 3.356607 11 H 2.655296 2.122085 1.074215 2.536869 3.273992 12 H 3.511907 3.273992 2.536869 1.074215 2.122085 13 H 4.131181 3.356607 2.615382 1.072964 2.138181 14 H 3.193477 2.812535 3.193489 2.112515 1.077230 15 H 2.626369 3.366399 4.138569 3.373812 2.138115 16 H 2.526040 3.263303 3.501961 2.652932 2.121172 6 7 8 9 10 6 C 0.000000 7 H 2.526040 0.000000 8 H 2.626369 1.816667 0.000000 9 H 3.193477 3.061336 2.463366 0.000000 10 H 4.131181 3.711694 4.265097 2.459653 0.000000 11 H 3.511907 2.456248 3.712145 3.061313 1.817923 12 H 2.655296 3.405781 4.460889 3.934594 3.060149 13 H 3.372902 4.446572 4.978188 3.553913 2.554769 14 H 2.112206 3.926360 3.565608 2.575734 3.553913 15 H 1.073050 3.058563 2.579998 3.565608 4.978188 16 H 1.074279 2.346719 3.058563 3.926360 4.446572 11 12 13 14 15 11 H 0.000000 12 H 2.371905 0.000000 13 H 3.060149 1.817923 0.000000 14 H 3.934594 3.061313 2.459653 0.000000 15 H 4.460889 3.712145 4.265097 2.463366 0.000000 16 H 3.405781 2.456248 3.711694 3.061336 1.816667 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196018 -1.198912 1.113640 2 6 0 0.457280 -0.000630 1.310293 3 6 0 -0.196018 1.199216 1.113402 4 6 0 -0.196018 1.199216 -1.113402 5 6 0 0.457280 -0.000630 -1.310293 6 6 0 -0.196018 -1.198912 -1.113640 7 1 0 -1.268278 -1.226627 1.173359 8 1 0 0.301812 -2.132988 1.289999 9 1 0 1.534276 -0.000103 1.287867 10 1 0 0.308080 2.132085 1.277385 11 1 0 -1.267350 1.229588 1.185952 12 1 0 -1.267350 1.229588 -1.185952 13 1 0 0.308080 2.132085 -1.277385 14 1 0 1.534276 -0.000103 -1.287867 15 1 0 0.301812 -2.132988 -1.289999 16 1 0 -1.268278 -1.226627 -1.173359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5171296 3.7498595 2.4095103 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8845706517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.595068133 A.U. after 12 cycles Convg = 0.4166D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001210962 0.005934675 0.006305101 2 6 0.001797921 -0.012200198 -0.013573934 3 6 -0.003090476 0.006248062 0.007213129 4 6 -0.003090476 0.006248062 -0.007213130 5 6 0.001797921 -0.012200198 0.013573934 6 6 0.001210962 0.005934675 -0.006305101 7 1 -0.000408025 0.000262989 -0.001546997 8 1 0.000174141 0.000711091 0.001579010 9 1 0.000036901 -0.001623007 -0.006402758 10 1 -0.000239772 0.000359123 0.000806121 11 1 0.000518348 0.000307265 -0.000912863 12 1 0.000518348 0.000307265 0.000912863 13 1 -0.000239772 0.000359123 -0.000806121 14 1 0.000036901 -0.001623007 0.006402758 15 1 0.000174141 0.000711091 -0.001579010 16 1 -0.000408025 0.000262990 0.001546997 ------------------------------------------------------------------- Cartesian Forces: Max 0.013573934 RMS 0.004850732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007573279 RMS 0.002827874 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.18018 0.00618 0.01592 0.01744 0.02068 Eigenvalues --- 0.02887 0.03987 0.05173 0.05342 0.05912 Eigenvalues --- 0.06354 0.06584 0.06865 0.06994 0.07135 Eigenvalues --- 0.07876 0.07931 0.07997 0.08028 0.08796 Eigenvalues --- 0.09184 0.09715 0.14666 0.14993 0.15018 Eigenvalues --- 0.15843 0.18477 0.33595 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.37925 0.39264 0.40595 Eigenvalues --- 0.41277 0.529431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.61199 -0.53354 -0.20623 -0.20623 0.17856 R1 D26 D3 D4 D28 1 0.17856 -0.12621 0.12621 0.12621 -0.12621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06558 0.17856 0.00002 -0.18018 2 R2 0.00347 -0.00091 0.00000 0.00618 3 R3 0.00418 0.00059 0.00000 0.01592 4 R4 -0.06540 -0.20623 -0.01317 0.01744 5 R5 0.00000 -0.00244 0.00000 0.02068 6 R6 0.57598 0.61199 -0.00893 0.02887 7 R7 -0.00414 -0.00094 0.00000 0.03987 8 R8 -0.00344 0.00089 0.00000 0.05173 9 R9 -0.06540 -0.20623 0.00004 0.05342 10 R10 -0.00344 0.00089 0.00000 0.05912 11 R11 -0.00414 -0.00094 0.00000 0.06354 12 R12 0.06558 0.17856 -0.00267 0.06584 13 R13 0.00000 -0.00244 -0.00262 0.06865 14 R14 0.00418 0.00059 0.00000 0.06994 15 R15 0.00347 -0.00091 0.00621 0.07135 16 R16 -0.57511 -0.53354 0.00000 0.07876 17 A1 -0.01594 -0.02591 -0.00012 0.07931 18 A2 -0.03612 -0.02355 0.00000 0.07997 19 A3 -0.01563 -0.00206 0.00201 0.08028 20 A4 0.00016 0.01129 0.00000 0.08796 21 A5 -0.01180 -0.00058 0.00006 0.09184 22 A6 0.01181 -0.01004 0.00290 0.09715 23 A7 -0.10838 -0.10377 0.00000 0.14666 24 A8 0.03515 0.02562 0.00000 0.14993 25 A9 0.01668 0.02357 0.00075 0.15018 26 A10 -0.04229 -0.00245 -0.00641 0.15843 27 A11 -0.01035 -0.01497 0.00000 0.18477 28 A12 0.01577 0.00192 0.00548 0.33595 29 A13 -0.10838 -0.10377 -0.00031 0.36030 30 A14 -0.01035 -0.01497 0.00000 0.36031 31 A15 -0.04229 -0.00245 -0.00004 0.36031 32 A16 0.01668 0.02357 0.00000 0.36031 33 A17 0.03515 0.02562 -0.00006 0.36056 34 A18 0.01577 0.00192 0.00000 0.36059 35 A19 0.00016 0.01129 0.00000 0.36059 36 A20 0.01181 -0.01004 -0.00035 0.36064 37 A21 -0.01180 -0.00058 0.00000 0.36367 38 A22 -0.03612 -0.02355 -0.00152 0.37925 39 A23 -0.01594 -0.02591 0.00000 0.39264 40 A24 -0.01563 -0.00206 -0.00337 0.40595 41 A25 0.10742 0.09693 0.00000 0.41277 42 A26 0.01138 0.01578 -0.01732 0.52943 43 A27 0.04235 0.00931 0.000001000.00000 44 A28 0.10742 0.09693 0.000001000.00000 45 A29 0.04235 0.00931 0.000001000.00000 46 A30 0.01138 0.01578 0.000001000.00000 47 D1 -0.01229 -0.01112 0.000001000.00000 48 D2 -0.01521 -0.01112 0.000001000.00000 49 D3 0.17116 0.12621 0.000001000.00000 50 D4 0.16824 0.12621 0.000001000.00000 51 D5 0.05855 0.05234 0.000001000.00000 52 D6 0.16975 0.11546 0.000001000.00000 53 D7 -0.01333 -0.02061 0.000001000.00000 54 D8 0.05678 0.05421 0.000001000.00000 55 D9 0.16798 0.11734 0.000001000.00000 56 D10 -0.01510 -0.01873 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00264 0.00420 0.000001000.00000 59 D13 0.00485 0.00270 0.000001000.00000 60 D14 -0.00485 -0.00270 0.000001000.00000 61 D15 -0.00749 0.00151 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00264 -0.00420 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00749 -0.00151 0.000001000.00000 66 D20 -0.05855 -0.05234 0.000001000.00000 67 D21 -0.05678 -0.05421 0.000001000.00000 68 D22 0.01333 0.02061 0.000001000.00000 69 D23 0.01510 0.01873 0.000001000.00000 70 D24 -0.16975 -0.11546 0.000001000.00000 71 D25 -0.16798 -0.11734 0.000001000.00000 72 D26 -0.17116 -0.12621 0.000001000.00000 73 D27 0.01229 0.01112 0.000001000.00000 74 D28 -0.16824 -0.12621 0.000001000.00000 75 D29 0.01521 0.01112 0.000001000.00000 76 D30 0.06024 0.05814 0.000001000.00000 77 D31 0.05732 0.05814 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00555 0.00637 0.000001000.00000 80 D34 -0.00186 0.00899 0.000001000.00000 81 D35 0.00186 -0.00899 0.000001000.00000 82 D36 0.00741 -0.00262 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00555 -0.00637 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00741 0.00262 0.000001000.00000 87 D41 -0.06024 -0.05814 0.000001000.00000 88 D42 -0.05732 -0.05814 0.000001000.00000 RFO step: Lambda0=1.574816125D-09 Lambda=-1.00587336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.03715676 RMS(Int)= 0.00094000 Iteration 2 RMS(Cart)= 0.00144022 RMS(Int)= 0.00018995 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00018994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018994 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60573 -0.00320 0.00000 0.00264 0.00263 2.60836 R2 2.03009 -0.00020 0.00000 -0.00035 -0.00035 2.02975 R3 2.02777 -0.00014 0.00000 -0.00002 -0.00002 2.02775 R4 2.60837 -0.00383 0.00000 -0.00158 -0.00157 2.60679 R5 2.03567 -0.00175 0.00000 0.00033 0.00033 2.03600 R6 4.20805 0.00308 0.00000 -0.08261 -0.08258 4.12547 R7 2.02761 -0.00013 0.00000 0.00009 0.00009 2.02770 R8 2.02997 -0.00018 0.00000 -0.00024 -0.00024 2.02974 R9 2.60837 -0.00383 0.00000 -0.00158 -0.00157 2.60679 R10 2.02997 -0.00018 0.00000 -0.00024 -0.00024 2.02974 R11 2.02761 -0.00013 0.00000 0.00009 0.00009 2.02770 R12 2.60573 -0.00320 0.00000 0.00264 0.00263 2.60836 R13 2.03567 -0.00175 0.00000 0.00033 0.00033 2.03600 R14 2.02777 -0.00014 0.00000 -0.00002 -0.00002 2.02775 R15 2.03009 -0.00020 0.00000 -0.00035 -0.00035 2.02975 R16 4.20895 0.00345 0.00000 -0.09932 -0.09936 4.10959 A1 2.07989 -0.00012 0.00000 -0.00381 -0.00372 2.07617 A2 2.10973 -0.00072 0.00000 -0.00551 -0.00598 2.10375 A3 2.01692 0.00039 0.00000 -0.00326 -0.00338 2.01355 A4 2.10694 0.00333 0.00000 -0.00413 -0.00435 2.10259 A5 2.06138 -0.00211 0.00000 -0.00257 -0.00260 2.05877 A6 2.05987 -0.00209 0.00000 -0.00092 -0.00098 2.05889 A7 1.71393 0.00357 0.00000 0.03838 0.03802 1.75195 A8 2.10785 -0.00076 0.00000 -0.00373 -0.00425 2.10360 A9 2.07942 0.00001 0.00000 -0.00171 -0.00145 2.07798 A10 1.72423 0.00184 0.00000 0.01088 0.01092 1.73514 A11 1.63839 -0.00444 0.00000 -0.02792 -0.02778 1.61061 A12 2.01934 0.00026 0.00000 -0.00424 -0.00426 2.01508 A13 1.71393 0.00357 0.00000 0.03838 0.03802 1.75195 A14 1.63839 -0.00444 0.00000 -0.02792 -0.02778 1.61061 A15 1.72423 0.00184 0.00000 0.01088 0.01092 1.73514 A16 2.07942 0.00001 0.00000 -0.00171 -0.00145 2.07798 A17 2.10785 -0.00076 0.00000 -0.00373 -0.00425 2.10360 A18 2.01934 0.00026 0.00000 -0.00424 -0.00426 2.01508 A19 2.10694 0.00333 0.00000 -0.00413 -0.00435 2.10259 A20 2.05987 -0.00209 0.00000 -0.00092 -0.00098 2.05889 A21 2.06138 -0.00211 0.00000 -0.00257 -0.00260 2.05877 A22 2.10973 -0.00072 0.00000 -0.00551 -0.00598 2.10375 A23 2.07989 -0.00012 0.00000 -0.00381 -0.00372 2.07617 A24 2.01692 0.00039 0.00000 -0.00326 -0.00338 2.01355 A25 1.71390 0.00347 0.00000 0.04142 0.04103 1.75493 A26 1.62642 -0.00407 0.00000 -0.01888 -0.01873 1.60768 A27 1.73590 0.00147 0.00000 0.00589 0.00603 1.74193 A28 1.71390 0.00347 0.00000 0.04142 0.04103 1.75493 A29 1.73590 0.00147 0.00000 0.00589 0.00603 1.74193 A30 1.62642 -0.00407 0.00000 -0.01888 -0.01873 1.60768 D1 -0.40130 -0.00483 0.00000 -0.07322 -0.07318 -0.47448 D2 3.09732 -0.00166 0.00000 -0.04920 -0.04910 3.04822 D3 -3.11422 -0.00372 0.00000 -0.03901 -0.03918 3.12978 D4 0.38440 -0.00056 0.00000 -0.01499 -0.01510 0.36930 D5 -1.31477 0.00752 0.00000 0.07356 0.07363 -1.24114 D6 3.12888 0.00319 0.00000 0.03640 0.03653 -3.11778 D7 0.41518 0.00443 0.00000 0.06309 0.06309 0.47827 D8 1.47010 0.00435 0.00000 0.04924 0.04922 1.51932 D9 -0.36944 0.00002 0.00000 0.01207 0.01212 -0.35732 D10 -3.08314 0.00126 0.00000 0.03876 0.03868 -3.04446 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09774 -0.00033 0.00000 -0.00128 -0.00163 2.09611 D13 -2.14757 -0.00070 0.00000 -0.00974 -0.01018 -2.15775 D14 2.14757 0.00070 0.00000 0.00974 0.01018 2.15775 D15 -2.03788 0.00037 0.00000 0.00846 0.00855 -2.02933 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09774 0.00033 0.00000 0.00128 0.00163 -2.09611 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03788 -0.00037 0.00000 -0.00846 -0.00855 2.02933 D20 1.31477 -0.00752 0.00000 -0.07356 -0.07363 1.24114 D21 -1.47010 -0.00435 0.00000 -0.04924 -0.04922 -1.51932 D22 -0.41518 -0.00443 0.00000 -0.06309 -0.06309 -0.47827 D23 3.08314 -0.00126 0.00000 -0.03876 -0.03868 3.04446 D24 -3.12888 -0.00319 0.00000 -0.03640 -0.03653 3.11778 D25 0.36944 -0.00002 0.00000 -0.01207 -0.01212 0.35732 D26 3.11422 0.00372 0.00000 0.03901 0.03918 -3.12978 D27 0.40130 0.00483 0.00000 0.07322 0.07318 0.47448 D28 -0.38440 0.00056 0.00000 0.01499 0.01510 -0.36930 D29 -3.09732 0.00166 0.00000 0.04920 0.04910 -3.04822 D30 1.31475 -0.00757 0.00000 -0.07189 -0.07200 1.24275 D31 -1.46982 -0.00441 0.00000 -0.04787 -0.04792 -1.51773 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.15278 0.00068 0.00000 0.00805 0.00839 2.16117 D34 -2.09578 0.00042 0.00000 0.00152 0.00178 -2.09401 D35 2.09578 -0.00042 0.00000 -0.00152 -0.00178 2.09401 D36 -2.03463 0.00026 0.00000 0.00653 0.00661 -2.02801 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.15278 -0.00068 0.00000 -0.00805 -0.00839 -2.16117 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.03463 -0.00026 0.00000 -0.00653 -0.00661 2.02801 D41 -1.31475 0.00757 0.00000 0.07189 0.07200 -1.24275 D42 1.46982 0.00441 0.00000 0.04787 0.04792 1.51773 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.002828 0.000300 NO Maximum Displacement 0.179666 0.001800 NO RMS Displacement 0.037050 0.001200 NO Predicted change in Energy=-4.476966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175847 -0.283367 -1.087352 2 6 0 -0.039239 0.457878 -1.340076 3 6 0 1.210350 -0.070948 -1.091553 4 6 0 1.210350 -0.070948 1.091553 5 6 0 -0.039239 0.457879 1.340076 6 6 0 -1.175847 -0.283367 1.087352 7 1 0 -1.117188 -1.355129 -1.126960 8 1 0 -2.148697 0.130861 -1.270093 9 1 0 -0.134660 1.530193 -1.382942 10 1 0 2.093755 0.512258 -1.267108 11 1 0 1.344119 -1.135818 -1.134302 12 1 0 1.344119 -1.135818 1.134302 13 1 0 2.093755 0.512258 1.267108 14 1 0 -0.134660 1.530193 1.382942 15 1 0 -2.148697 0.130861 1.270093 16 1 0 -1.117188 -1.355129 1.126960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380287 0.000000 3 C 2.395636 1.379454 0.000000 4 C 3.238315 2.784592 2.183107 0.000000 5 C 2.780958 2.680152 2.784592 1.379454 0.000000 6 C 2.174703 2.780958 3.238315 2.395636 1.380287 7 H 1.074096 2.119997 2.658535 3.462420 3.245803 8 H 1.073041 2.135802 3.369837 4.111119 3.371904 9 H 2.111976 1.077405 2.111306 3.239727 2.928104 10 H 3.369811 2.134935 1.073011 2.585308 3.368980 11 H 2.660659 2.120352 1.074091 2.471088 3.252091 12 H 3.465926 3.252091 2.471088 1.074091 2.120352 13 H 4.106920 3.368980 2.585308 1.073011 2.134935 14 H 3.236576 2.928104 3.239727 2.111306 1.077405 15 H 2.583712 3.371904 4.111119 3.369837 2.135802 16 H 2.460750 3.245803 3.462420 2.658535 2.119997 6 7 8 9 10 6 C 0.000000 7 H 2.460750 0.000000 8 H 2.583712 1.814570 0.000000 9 H 3.236576 3.058753 2.455038 0.000000 10 H 4.106920 3.717113 4.259562 2.452640 0.000000 11 H 3.465926 2.471069 3.717887 3.058795 1.815419 12 H 2.660659 3.349543 4.425535 3.953596 3.007471 13 H 3.369811 4.419146 4.957948 3.608988 2.534216 14 H 2.111976 3.948424 3.612904 2.765884 3.608988 15 H 1.073041 3.003005 2.540186 3.612904 4.957948 16 H 1.074096 2.253920 3.003005 3.948424 4.419146 11 12 13 14 15 11 H 0.000000 12 H 2.268604 0.000000 13 H 3.007471 1.815419 0.000000 14 H 3.953596 3.058795 2.452640 0.000000 15 H 4.425535 3.717887 4.259562 2.455038 0.000000 16 H 3.349543 2.471069 3.717113 3.058753 1.814570 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191109 1.197898 1.087352 2 6 0 -0.446434 0.000042 1.340076 3 6 0 0.191109 -1.197734 1.091553 4 6 0 0.191109 -1.197734 -1.091553 5 6 0 -0.446434 0.000042 -1.340076 6 6 0 0.191109 1.197898 -1.087352 7 1 0 1.263851 1.234503 1.126960 8 1 0 -0.307749 2.130187 1.270093 9 1 0 -1.522986 0.000005 1.382942 10 1 0 -0.311468 -2.129373 1.267108 11 1 0 1.263647 -1.236555 1.134302 12 1 0 1.263647 -1.236555 -1.134302 13 1 0 -0.311468 -2.129373 -1.267108 14 1 0 -1.522986 0.000005 -1.382942 15 1 0 -0.307749 2.130187 -1.270093 16 1 0 1.263851 1.234503 -1.126960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5391580 3.7828798 2.4195219 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3883642255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.599521084 A.U. after 14 cycles Convg = 0.1561D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498014 0.004163911 0.005033358 2 6 0.001750304 -0.008303060 -0.006908870 3 6 -0.001290132 0.004852021 0.003522209 4 6 -0.001290132 0.004852021 -0.003522209 5 6 0.001750304 -0.008303059 0.006908870 6 6 -0.000498014 0.004163911 -0.005033359 7 1 -0.000505995 0.000130971 -0.002105940 8 1 -0.000061239 0.000379030 0.000365397 9 1 0.000134142 -0.001713917 -0.004682653 10 1 0.000018150 0.000239623 0.000166032 11 1 0.000452785 0.000251421 -0.001520420 12 1 0.000452785 0.000251421 0.001520420 13 1 0.000018150 0.000239623 -0.000166032 14 1 0.000134142 -0.001713917 0.004682653 15 1 -0.000061239 0.000379030 -0.000365397 16 1 -0.000505995 0.000130971 0.002105940 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303060 RMS 0.003114531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004548644 RMS 0.001808267 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.18027 0.00611 0.01522 0.01680 0.02080 Eigenvalues --- 0.02935 0.04085 0.05168 0.05266 0.06067 Eigenvalues --- 0.06403 0.06460 0.06765 0.06808 0.07234 Eigenvalues --- 0.07931 0.08041 0.08119 0.08190 0.08645 Eigenvalues --- 0.09488 0.09914 0.14877 0.14886 0.15217 Eigenvalues --- 0.15891 0.18755 0.33496 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37917 0.39285 0.40583 Eigenvalues --- 0.41315 0.527751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.60843 -0.54318 -0.20557 -0.20557 0.17838 R1 D4 D28 D26 D3 1 0.17838 0.12359 -0.12359 -0.12192 0.12192 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06540 0.17838 0.00145 -0.18027 2 R2 0.00348 -0.00092 0.00000 0.00611 3 R3 0.00420 0.00062 0.00000 0.01522 4 R4 -0.06505 -0.20557 -0.00852 0.01680 5 R5 0.00000 -0.00242 0.00000 0.02080 6 R6 0.57781 0.60843 -0.00520 0.02935 7 R7 -0.00413 -0.00091 0.00000 0.04085 8 R8 -0.00342 0.00088 0.00008 0.05168 9 R9 -0.06505 -0.20557 0.00000 0.05266 10 R10 -0.00342 0.00088 0.00000 0.06067 11 R11 -0.00413 -0.00091 0.00000 0.06403 12 R12 0.06540 0.17838 0.00018 0.06460 13 R13 0.00000 -0.00242 0.00000 0.06765 14 R14 0.00420 0.00062 0.00002 0.06808 15 R15 0.00348 -0.00092 -0.00300 0.07234 16 R16 -0.57551 -0.54318 0.00000 0.07931 17 A1 -0.01731 -0.02702 -0.00007 0.08041 18 A2 -0.03983 -0.02605 0.00000 0.08119 19 A3 -0.01630 -0.00333 0.00150 0.08190 20 A4 0.00028 0.01093 0.00000 0.08645 21 A5 -0.01113 -0.00047 -0.00004 0.09488 22 A6 0.01123 -0.01025 0.00188 0.09914 23 A7 -0.10881 -0.09991 0.00000 0.14877 24 A8 0.03887 0.02747 0.00040 0.14886 25 A9 0.01705 0.02370 0.00000 0.15217 26 A10 -0.04295 -0.00323 -0.00284 0.15891 27 A11 -0.00958 -0.01648 0.00000 0.18755 28 A12 0.01600 0.00230 0.00478 0.33496 29 A13 -0.10881 -0.09991 -0.00018 0.36030 30 A14 -0.00958 -0.01648 0.00000 0.36031 31 A15 -0.04295 -0.00323 -0.00009 0.36031 32 A16 0.01705 0.02370 0.00000 0.36031 33 A17 0.03887 0.02747 -0.00007 0.36056 34 A18 0.01600 0.00230 0.00000 0.36059 35 A19 0.00028 0.01093 0.00000 0.36059 36 A20 0.01123 -0.01025 0.00013 0.36066 37 A21 -0.01113 -0.00047 0.00000 0.36367 38 A22 -0.03983 -0.02605 -0.00121 0.37917 39 A23 -0.01731 -0.02702 0.00000 0.39285 40 A24 -0.01630 -0.00333 -0.00478 0.40583 41 A25 0.10684 0.09747 0.00000 0.41315 42 A26 0.01173 0.01475 -0.01076 0.52775 43 A27 0.04346 0.01159 0.000001000.00000 44 A28 0.10684 0.09747 0.000001000.00000 45 A29 0.04346 0.01159 0.000001000.00000 46 A30 0.01173 0.01475 0.000001000.00000 47 D1 -0.01164 -0.01580 0.000001000.00000 48 D2 -0.01514 -0.01413 0.000001000.00000 49 D3 0.17069 0.12192 0.000001000.00000 50 D4 0.16719 0.12359 0.000001000.00000 51 D5 0.05658 0.05539 0.000001000.00000 52 D6 0.16790 0.11650 0.000001000.00000 53 D7 -0.01422 -0.01649 0.000001000.00000 54 D8 0.05532 0.05580 0.000001000.00000 55 D9 0.16664 0.11691 0.000001000.00000 56 D10 -0.01548 -0.01608 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00129 0.00528 0.000001000.00000 59 D13 0.00768 0.00385 0.000001000.00000 60 D14 -0.00768 -0.00385 0.000001000.00000 61 D15 -0.00896 0.00143 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00129 -0.00528 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00896 -0.00143 0.000001000.00000 66 D20 -0.05658 -0.05539 0.000001000.00000 67 D21 -0.05532 -0.05580 0.000001000.00000 68 D22 0.01422 0.01649 0.000001000.00000 69 D23 0.01548 0.01608 0.000001000.00000 70 D24 -0.16790 -0.11650 0.000001000.00000 71 D25 -0.16664 -0.11691 0.000001000.00000 72 D26 -0.17069 -0.12192 0.000001000.00000 73 D27 0.01164 0.01580 0.000001000.00000 74 D28 -0.16719 -0.12359 0.000001000.00000 75 D29 0.01514 0.01413 0.000001000.00000 76 D30 0.06015 0.05142 0.000001000.00000 77 D31 0.05664 0.05309 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00771 0.00851 0.000001000.00000 80 D34 -0.00100 0.00967 0.000001000.00000 81 D35 0.00100 -0.00967 0.000001000.00000 82 D36 0.00871 -0.00117 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00771 -0.00851 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00871 0.00117 0.000001000.00000 87 D41 -0.06015 -0.05142 0.000001000.00000 88 D42 -0.05664 -0.05309 0.000001000.00000 RFO step: Lambda0=1.168004312D-05 Lambda=-4.73618319D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.03171815 RMS(Int)= 0.00079305 Iteration 2 RMS(Cart)= 0.00114924 RMS(Int)= 0.00021753 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00021753 ClnCor: largest displacement from symmetrization is 5.69D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60836 -0.00055 0.00000 0.00520 0.00519 2.61356 R2 2.02975 -0.00008 0.00000 -0.00010 -0.00010 2.02965 R3 2.02775 0.00014 0.00000 0.00093 0.00093 2.02869 R4 2.60679 -0.00176 0.00000 0.00346 0.00347 2.61026 R5 2.03600 -0.00153 0.00000 -0.00039 -0.00039 2.03561 R6 4.12547 0.00353 0.00000 -0.07993 -0.07991 4.04556 R7 2.02770 0.00012 0.00000 0.00089 0.00089 2.02859 R8 2.02974 -0.00013 0.00000 -0.00032 -0.00032 2.02941 R9 2.60679 -0.00176 0.00000 0.00346 0.00347 2.61026 R10 2.02974 -0.00013 0.00000 -0.00032 -0.00032 2.02941 R11 2.02770 0.00012 0.00000 0.00089 0.00089 2.02859 R12 2.60836 -0.00055 0.00000 0.00520 0.00519 2.61356 R13 2.03600 -0.00153 0.00000 -0.00039 -0.00039 2.03561 R14 2.02775 0.00014 0.00000 0.00093 0.00093 2.02869 R15 2.02975 -0.00008 0.00000 -0.00010 -0.00010 2.02965 R16 4.10959 0.00260 0.00000 -0.08167 -0.08169 4.02790 A1 2.07617 -0.00018 0.00000 -0.00492 -0.00516 2.07101 A2 2.10375 -0.00052 0.00000 -0.00648 -0.00692 2.09683 A3 2.01355 0.00003 0.00000 -0.00728 -0.00750 2.00605 A4 2.10259 0.00343 0.00000 0.00286 0.00259 2.10518 A5 2.05877 -0.00189 0.00000 -0.00359 -0.00351 2.05526 A6 2.05889 -0.00196 0.00000 -0.00315 -0.00308 2.05581 A7 1.75195 0.00161 0.00000 0.03297 0.03242 1.78436 A8 2.10360 -0.00047 0.00000 -0.00475 -0.00529 2.09831 A9 2.07798 -0.00009 0.00000 -0.00431 -0.00435 2.07362 A10 1.73514 0.00154 0.00000 0.01402 0.01420 1.74935 A11 1.61061 -0.00201 0.00000 -0.01167 -0.01147 1.59913 A12 2.01508 0.00001 0.00000 -0.00722 -0.00734 2.00774 A13 1.75195 0.00161 0.00000 0.03297 0.03242 1.78436 A14 1.61061 -0.00201 0.00000 -0.01167 -0.01147 1.59913 A15 1.73514 0.00154 0.00000 0.01402 0.01420 1.74935 A16 2.07798 -0.00009 0.00000 -0.00431 -0.00435 2.07362 A17 2.10360 -0.00047 0.00000 -0.00475 -0.00529 2.09831 A18 2.01508 0.00001 0.00000 -0.00722 -0.00734 2.00774 A19 2.10259 0.00343 0.00000 0.00286 0.00259 2.10518 A20 2.05889 -0.00196 0.00000 -0.00315 -0.00308 2.05581 A21 2.05877 -0.00189 0.00000 -0.00359 -0.00351 2.05526 A22 2.10375 -0.00052 0.00000 -0.00648 -0.00692 2.09683 A23 2.07617 -0.00018 0.00000 -0.00492 -0.00516 2.07101 A24 2.01355 0.00003 0.00000 -0.00728 -0.00750 2.00605 A25 1.75493 0.00171 0.00000 0.03318 0.03262 1.78755 A26 1.60768 -0.00167 0.00000 -0.00180 -0.00161 1.60607 A27 1.74193 0.00135 0.00000 0.00905 0.00933 1.75126 A28 1.75493 0.00171 0.00000 0.03318 0.03262 1.78755 A29 1.74193 0.00135 0.00000 0.00905 0.00933 1.75126 A30 1.60768 -0.00167 0.00000 -0.00180 -0.00161 1.60607 D1 -0.47448 -0.00350 0.00000 -0.08032 -0.08024 -0.55473 D2 3.04822 -0.00182 0.00000 -0.06832 -0.06812 2.98009 D3 3.12978 -0.00189 0.00000 -0.03310 -0.03338 3.09640 D4 0.36930 -0.00021 0.00000 -0.02111 -0.02126 0.34804 D5 -1.24114 0.00455 0.00000 0.06436 0.06452 -1.17661 D6 -3.11778 0.00176 0.00000 0.02675 0.02700 -3.09078 D7 0.47827 0.00311 0.00000 0.06891 0.06887 0.54714 D8 1.51932 0.00289 0.00000 0.05227 0.05231 1.57163 D9 -0.35732 0.00010 0.00000 0.01466 0.01478 -0.34254 D10 -3.04446 0.00146 0.00000 0.05683 0.05666 -2.98780 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09611 -0.00032 0.00000 -0.00216 -0.00234 2.09376 D13 -2.15775 -0.00053 0.00000 -0.01015 -0.01051 -2.16826 D14 2.15775 0.00053 0.00000 0.01015 0.01051 2.16826 D15 -2.02933 0.00020 0.00000 0.00799 0.00817 -2.02116 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09611 0.00032 0.00000 0.00216 0.00234 -2.09376 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02933 -0.00020 0.00000 -0.00799 -0.00817 2.02116 D20 1.24114 -0.00455 0.00000 -0.06436 -0.06452 1.17661 D21 -1.51932 -0.00289 0.00000 -0.05227 -0.05231 -1.57163 D22 -0.47827 -0.00311 0.00000 -0.06891 -0.06887 -0.54714 D23 3.04446 -0.00146 0.00000 -0.05683 -0.05666 2.98780 D24 3.11778 -0.00176 0.00000 -0.02675 -0.02700 3.09078 D25 0.35732 -0.00010 0.00000 -0.01466 -0.01478 0.34254 D26 -3.12978 0.00189 0.00000 0.03310 0.03338 -3.09640 D27 0.47448 0.00350 0.00000 0.08032 0.08024 0.55473 D28 -0.36930 0.00021 0.00000 0.02111 0.02126 -0.34804 D29 -3.04822 0.00182 0.00000 0.06832 0.06812 -2.98009 D30 1.24275 -0.00450 0.00000 -0.06429 -0.06446 1.17829 D31 -1.51773 -0.00283 0.00000 -0.05230 -0.05234 -1.57007 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16117 0.00048 0.00000 0.00719 0.00740 2.16857 D34 -2.09401 0.00033 0.00000 0.00051 0.00056 -2.09345 D35 2.09401 -0.00033 0.00000 -0.00051 -0.00056 2.09345 D36 -2.02801 0.00015 0.00000 0.00668 0.00684 -2.02117 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.16117 -0.00048 0.00000 -0.00719 -0.00740 -2.16857 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02801 -0.00015 0.00000 -0.00668 -0.00684 2.02117 D41 -1.24275 0.00450 0.00000 0.06429 0.06446 -1.17829 D42 1.51773 0.00283 0.00000 0.05230 0.05234 1.57007 Item Value Threshold Converged? Maximum Force 0.004549 0.000450 NO RMS Force 0.001808 0.000300 NO Maximum Displacement 0.165244 0.001800 NO RMS Displacement 0.031652 0.001200 NO Predicted change in Energy=-2.363192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178888 -0.279807 -1.065737 2 6 0 -0.037666 0.442642 -1.363167 3 6 0 1.212923 -0.065570 -1.070410 4 6 0 1.212923 -0.065570 1.070410 5 6 0 -0.037666 0.442642 1.363167 6 6 0 -1.178888 -0.279806 1.065737 7 1 0 -1.134125 -1.352247 -1.103613 8 1 0 -2.148024 0.139868 -1.258423 9 1 0 -0.133436 1.510201 -1.470386 10 1 0 2.092301 0.519844 -1.261063 11 1 0 1.359505 -1.129002 -1.100838 12 1 0 1.359505 -1.129002 1.100838 13 1 0 2.092301 0.519844 1.261063 14 1 0 -0.133436 1.510201 1.470386 15 1 0 -2.148024 0.139868 1.258423 16 1 0 -1.134125 -1.352247 1.103613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383034 0.000000 3 C 2.401391 1.381288 0.000000 4 C 3.213998 2.782903 2.140820 0.000000 5 C 2.779190 2.726335 2.782903 1.381288 0.000000 6 C 2.131474 2.779190 3.213998 2.401391 1.383034 7 H 1.074042 2.119249 2.676803 3.448267 3.241736 8 H 1.073536 2.134538 3.372464 4.094097 3.379056 9 H 2.112069 1.077196 2.110857 3.278930 3.029501 10 H 3.373169 2.133810 1.073482 2.559645 3.380725 11 H 2.676902 2.119190 1.073919 2.422126 3.239363 12 H 3.443635 3.239363 2.422126 1.073919 2.119190 13 H 4.093179 3.380725 2.559645 1.073482 2.133810 14 H 3.275517 3.029501 3.278930 2.110857 1.077196 15 H 2.552855 3.379056 4.094097 3.372464 2.134538 16 H 2.420374 3.241736 3.448267 2.676803 2.119249 6 7 8 9 10 6 C 0.000000 7 H 2.420374 0.000000 8 H 2.552855 1.810625 0.000000 9 H 3.275517 3.054425 2.445670 0.000000 10 H 4.093179 3.733543 4.257317 2.445103 0.000000 11 H 3.443635 2.503605 3.733313 3.054642 1.811452 12 H 2.676902 3.335811 4.413491 3.975609 2.972249 13 H 3.373169 4.416587 4.946973 3.659990 2.522126 14 H 2.112069 3.977494 3.658247 2.940772 3.659990 15 H 1.073536 2.972139 2.516846 3.658247 4.946973 16 H 1.074042 2.207226 2.972139 3.977494 4.416587 11 12 13 14 15 11 H 0.000000 12 H 2.201676 0.000000 13 H 2.972249 1.811452 0.000000 14 H 3.975609 3.054642 2.445103 0.000000 15 H 4.413491 3.733313 4.257317 2.445670 0.000000 16 H 3.335811 2.503605 3.733543 3.054425 1.810625 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185252 1.200831 1.065737 2 6 0 -0.432503 -0.000293 1.363167 3 6 0 0.185252 -1.200555 1.070410 4 6 0 0.185252 -1.200555 -1.070410 5 6 0 -0.432503 -0.000293 -1.363167 6 6 0 0.185252 1.200831 -1.065737 7 1 0 1.257409 1.251923 1.103613 8 1 0 -0.319209 2.128662 1.258423 9 1 0 -1.504349 -0.000145 1.470386 10 1 0 -0.319375 -2.128654 1.261063 11 1 0 1.257521 -1.251680 1.100838 12 1 0 1.257521 -1.251680 -1.100838 13 1 0 -0.319375 -2.128654 -1.261063 14 1 0 -1.504349 -0.000145 -1.470386 15 1 0 -0.319209 2.128662 -1.258423 16 1 0 1.257409 1.251923 -1.103613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423058 3.8146093 2.4204938 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6259226998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.601893628 A.U. after 12 cycles Convg = 0.3382D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015126 0.002632843 0.001995220 2 6 0.001498784 -0.004869225 -0.002660292 3 6 -0.001545400 0.003124597 -0.000422850 4 6 -0.001545400 0.003124597 0.000422850 5 6 0.001498784 -0.004869225 0.002660292 6 6 -0.000015126 0.002632843 -0.001995220 7 1 -0.000379796 -0.000120436 -0.001393581 8 1 0.000074197 0.000284979 -0.000295547 9 1 0.000141761 -0.001280738 -0.002498052 10 1 -0.000115346 0.000255738 -0.000163372 11 1 0.000340926 -0.000027757 -0.001349720 12 1 0.000340926 -0.000027757 0.001349719 13 1 -0.000115346 0.000255738 0.000163372 14 1 0.000141761 -0.001280738 0.002498052 15 1 0.000074197 0.000284979 0.000295547 16 1 -0.000379796 -0.000120436 0.001393581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869225 RMS 0.001689375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004249420 RMS 0.001107038 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.18030 0.00607 0.01462 0.01720 0.02084 Eigenvalues --- 0.02941 0.04155 0.04997 0.05309 0.06225 Eigenvalues --- 0.06296 0.06451 0.06636 0.06773 0.07262 Eigenvalues --- 0.07918 0.08131 0.08214 0.08341 0.08628 Eigenvalues --- 0.09769 0.10096 0.14831 0.14834 0.15679 Eigenvalues --- 0.15911 0.19028 0.33377 0.36031 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37912 0.39295 0.40512 Eigenvalues --- 0.41382 0.525691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.60349 -0.55364 -0.20475 -0.20475 0.17831 R1 D4 D28 D6 D24 1 0.17831 0.11993 -0.11993 0.11736 -0.11736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06500 0.17831 0.00216 -0.18030 2 R2 0.00348 -0.00091 0.00000 0.00607 3 R3 0.00419 0.00069 0.00000 0.01462 4 R4 -0.06475 -0.20475 -0.00401 0.01720 5 R5 0.00000 -0.00241 0.00000 0.02084 6 R6 0.57910 0.60349 -0.00221 0.02941 7 R7 -0.00414 -0.00084 0.00000 0.04155 8 R8 -0.00343 0.00088 0.00011 0.04997 9 R9 -0.06475 -0.20475 0.00000 0.05309 10 R10 -0.00343 0.00088 0.00000 0.06225 11 R11 -0.00414 -0.00084 -0.00071 0.06296 12 R12 0.06500 0.17831 0.00000 0.06451 13 R13 0.00000 -0.00241 0.00000 0.06636 14 R14 0.00419 0.00069 -0.00001 0.06773 15 R15 0.00348 -0.00091 0.00038 0.07262 16 R16 -0.57690 -0.55364 0.00000 0.07918 17 A1 -0.01977 -0.02921 -0.00016 0.08131 18 A2 -0.04362 -0.02906 0.00000 0.08214 19 A3 -0.01780 -0.00552 0.00022 0.08341 20 A4 0.00019 0.01068 0.00000 0.08628 21 A5 -0.01042 -0.00019 -0.00011 0.09769 22 A6 0.01055 -0.01065 0.00123 0.10096 23 A7 -0.10864 -0.09603 0.00016 0.14831 24 A8 0.04295 0.02939 0.00000 0.14834 25 A9 0.01873 0.02457 0.00000 0.15679 26 A10 -0.04412 -0.00353 -0.00180 0.15911 27 A11 -0.00940 -0.01716 0.00000 0.19028 28 A12 0.01717 0.00286 0.00308 0.33377 29 A13 -0.10864 -0.09603 0.00027 0.36031 30 A14 -0.00940 -0.01716 0.00000 0.36031 31 A15 -0.04412 -0.00353 0.00007 0.36031 32 A16 0.01873 0.02457 0.00000 0.36031 33 A17 0.04295 0.02939 -0.00006 0.36056 34 A18 0.01717 0.00286 0.00000 0.36059 35 A19 0.00019 0.01068 0.00000 0.36059 36 A20 0.01055 -0.01065 0.00011 0.36066 37 A21 -0.01042 -0.00019 0.00000 0.36367 38 A22 -0.04362 -0.02906 -0.00101 0.37912 39 A23 -0.01977 -0.02921 0.00000 0.39295 40 A24 -0.01780 -0.00552 -0.00268 0.40512 41 A25 0.10702 0.09868 0.00000 0.41382 42 A26 0.01112 0.01439 -0.00767 0.52569 43 A27 0.04470 0.01425 0.000001000.00000 44 A28 0.10702 0.09868 0.000001000.00000 45 A29 0.04470 0.01425 0.000001000.00000 46 A30 0.01112 0.01439 0.000001000.00000 47 D1 -0.01175 -0.02259 0.000001000.00000 48 D2 -0.01496 -0.01969 0.000001000.00000 49 D3 0.16893 0.11703 0.000001000.00000 50 D4 0.16572 0.11993 0.000001000.00000 51 D5 0.05525 0.05902 0.000001000.00000 52 D6 0.16665 0.11736 0.000001000.00000 53 D7 -0.01424 -0.01042 0.000001000.00000 54 D8 0.05388 0.05840 0.000001000.00000 55 D9 0.16528 0.11673 0.000001000.00000 56 D10 -0.01561 -0.01104 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00025 0.00572 0.000001000.00000 59 D13 0.01006 0.00455 0.000001000.00000 60 D14 -0.01006 -0.00455 0.000001000.00000 61 D15 -0.01032 0.00117 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00025 -0.00572 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01032 -0.00117 0.000001000.00000 66 D20 -0.05525 -0.05902 0.000001000.00000 67 D21 -0.05388 -0.05840 0.000001000.00000 68 D22 0.01424 0.01042 0.000001000.00000 69 D23 0.01561 0.01104 0.000001000.00000 70 D24 -0.16665 -0.11736 0.000001000.00000 71 D25 -0.16528 -0.11673 0.000001000.00000 72 D26 -0.16893 -0.11703 0.000001000.00000 73 D27 0.01175 0.02259 0.000001000.00000 74 D28 -0.16572 -0.11993 0.000001000.00000 75 D29 0.01496 0.01969 0.000001000.00000 76 D30 0.05833 0.04349 0.000001000.00000 77 D31 0.05512 0.04640 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00963 0.01050 0.000001000.00000 80 D34 -0.00047 0.00982 0.000001000.00000 81 D35 0.00047 -0.00982 0.000001000.00000 82 D36 0.01010 0.00068 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00963 -0.01050 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01010 -0.00068 0.000001000.00000 87 D41 -0.05833 -0.04349 0.000001000.00000 88 D42 -0.05512 -0.04640 0.000001000.00000 RFO step: Lambda0=2.586782404D-05 Lambda=-1.24036573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02217967 RMS(Int)= 0.00041497 Iteration 2 RMS(Cart)= 0.00058255 RMS(Int)= 0.00014080 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014080 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 -0.00058 0.00000 0.00052 0.00052 2.61407 R2 2.02965 0.00015 0.00000 0.00090 0.00090 2.03054 R3 2.02869 0.00010 0.00000 0.00082 0.00082 2.02950 R4 2.61026 -0.00194 0.00000 0.00262 0.00262 2.61287 R5 2.03561 -0.00103 0.00000 -0.00005 -0.00005 2.03556 R6 4.04556 0.00425 0.00000 -0.05089 -0.05090 3.99466 R7 2.02859 0.00007 0.00000 0.00072 0.00072 2.02931 R8 2.02941 0.00011 0.00000 0.00059 0.00059 2.03000 R9 2.61026 -0.00194 0.00000 0.00262 0.00262 2.61287 R10 2.02941 0.00011 0.00000 0.00059 0.00059 2.03000 R11 2.02859 0.00007 0.00000 0.00072 0.00072 2.02931 R12 2.61356 -0.00058 0.00000 0.00052 0.00052 2.61407 R13 2.03561 -0.00103 0.00000 -0.00005 -0.00005 2.03556 R14 2.02869 0.00010 0.00000 0.00082 0.00082 2.02950 R15 2.02965 0.00015 0.00000 0.00090 0.00090 2.03054 R16 4.02790 0.00254 0.00000 -0.03571 -0.03570 3.99220 A1 2.07101 -0.00006 0.00000 -0.00196 -0.00220 2.06881 A2 2.09683 -0.00051 0.00000 -0.00883 -0.00904 2.08779 A3 2.00605 -0.00001 0.00000 -0.00654 -0.00672 1.99933 A4 2.10518 0.00218 0.00000 0.00084 0.00069 2.10587 A5 2.05526 -0.00116 0.00000 -0.00135 -0.00130 2.05396 A6 2.05581 -0.00118 0.00000 -0.00121 -0.00115 2.05466 A7 1.78436 0.00048 0.00000 0.02360 0.02332 1.80768 A8 2.09831 -0.00040 0.00000 -0.00836 -0.00873 2.08957 A9 2.07362 -0.00007 0.00000 -0.00413 -0.00440 2.06922 A10 1.74935 0.00108 0.00000 0.01223 0.01242 1.76177 A11 1.59913 -0.00057 0.00000 0.00425 0.00434 1.60348 A12 2.00774 -0.00001 0.00000 -0.00704 -0.00728 2.00046 A13 1.78436 0.00048 0.00000 0.02360 0.02332 1.80768 A14 1.59913 -0.00057 0.00000 0.00425 0.00434 1.60348 A15 1.74935 0.00108 0.00000 0.01223 0.01242 1.76177 A16 2.07362 -0.00007 0.00000 -0.00413 -0.00440 2.06922 A17 2.09831 -0.00040 0.00000 -0.00836 -0.00873 2.08957 A18 2.00774 -0.00001 0.00000 -0.00704 -0.00728 2.00046 A19 2.10518 0.00218 0.00000 0.00084 0.00069 2.10587 A20 2.05581 -0.00118 0.00000 -0.00121 -0.00115 2.05466 A21 2.05526 -0.00116 0.00000 -0.00135 -0.00130 2.05396 A22 2.09683 -0.00051 0.00000 -0.00883 -0.00904 2.08779 A23 2.07101 -0.00006 0.00000 -0.00196 -0.00220 2.06881 A24 2.00605 -0.00001 0.00000 -0.00654 -0.00672 1.99933 A25 1.78755 0.00070 0.00000 0.02078 0.02051 1.80806 A26 1.60607 -0.00056 0.00000 0.00663 0.00670 1.61276 A27 1.75126 0.00100 0.00000 0.00749 0.00768 1.75894 A28 1.78755 0.00070 0.00000 0.02078 0.02051 1.80806 A29 1.75126 0.00100 0.00000 0.00749 0.00768 1.75894 A30 1.60607 -0.00056 0.00000 0.00663 0.00670 1.61276 D1 -0.55473 -0.00190 0.00000 -0.06479 -0.06474 -0.61947 D2 2.98009 -0.00116 0.00000 -0.05968 -0.05956 2.92053 D3 3.09640 -0.00066 0.00000 -0.02547 -0.02564 3.07076 D4 0.34804 0.00009 0.00000 -0.02035 -0.02046 0.32758 D5 -1.17661 0.00228 0.00000 0.04379 0.04387 -1.13274 D6 -3.09078 0.00079 0.00000 0.01589 0.01610 -3.07469 D7 0.54714 0.00186 0.00000 0.06147 0.06141 0.60855 D8 1.57163 0.00154 0.00000 0.03865 0.03866 1.61029 D9 -0.34254 0.00005 0.00000 0.01074 0.01088 -0.33166 D10 -2.98780 0.00112 0.00000 0.05633 0.05619 -2.93161 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09376 -0.00015 0.00000 0.00057 0.00055 2.09432 D13 -2.16826 -0.00015 0.00000 -0.00426 -0.00440 -2.17266 D14 2.16826 0.00015 0.00000 0.00426 0.00440 2.17266 D15 -2.02116 0.00000 0.00000 0.00484 0.00496 -2.01621 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09376 0.00015 0.00000 -0.00057 -0.00055 -2.09432 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02116 0.00000 0.00000 -0.00484 -0.00496 2.01621 D20 1.17661 -0.00228 0.00000 -0.04379 -0.04387 1.13274 D21 -1.57163 -0.00154 0.00000 -0.03865 -0.03866 -1.61029 D22 -0.54714 -0.00186 0.00000 -0.06147 -0.06141 -0.60855 D23 2.98780 -0.00112 0.00000 -0.05633 -0.05619 2.93161 D24 3.09078 -0.00079 0.00000 -0.01589 -0.01610 3.07469 D25 0.34254 -0.00005 0.00000 -0.01074 -0.01088 0.33166 D26 -3.09640 0.00066 0.00000 0.02547 0.02564 -3.07076 D27 0.55473 0.00190 0.00000 0.06479 0.06474 0.61947 D28 -0.34804 -0.00009 0.00000 0.02035 0.02046 -0.32758 D29 -2.98009 0.00116 0.00000 0.05968 0.05956 -2.92053 D30 1.17829 -0.00216 0.00000 -0.04531 -0.04536 1.13293 D31 -1.57007 -0.00142 0.00000 -0.04019 -0.04018 -1.61025 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16857 0.00010 0.00000 0.00102 0.00107 2.16964 D34 -2.09345 0.00010 0.00000 -0.00327 -0.00330 -2.09674 D35 2.09345 -0.00010 0.00000 0.00327 0.00330 2.09674 D36 -2.02117 0.00000 0.00000 0.00429 0.00437 -2.01680 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.16857 -0.00010 0.00000 -0.00102 -0.00107 -2.16964 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02117 0.00000 0.00000 -0.00429 -0.00437 2.01680 D41 -1.17829 0.00216 0.00000 0.04531 0.04536 -1.13293 D42 1.57007 0.00142 0.00000 0.04019 0.04018 1.61025 Item Value Threshold Converged? Maximum Force 0.004249 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.123271 0.001800 NO RMS Displacement 0.022181 0.001200 NO Predicted change in Energy=-6.393179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179652 -0.277679 -1.056290 2 6 0 -0.036644 0.430389 -1.381425 3 6 0 1.213957 -0.062045 -1.056942 4 6 0 1.213957 -0.062045 1.056942 5 6 0 -0.036644 0.430389 1.381425 6 6 0 -1.179652 -0.277679 1.056290 7 1 0 -1.148876 -1.350808 -1.101371 8 1 0 -2.144119 0.149946 -1.257160 9 1 0 -0.132589 1.492140 -1.535618 10 1 0 2.087806 0.527888 -1.260777 11 1 0 1.372709 -1.123901 -1.092044 12 1 0 1.372709 -1.123901 1.092044 13 1 0 2.087806 0.527888 1.260777 14 1 0 -0.132589 1.492140 1.535618 15 1 0 -2.144119 0.149946 1.257160 16 1 0 -1.148876 -1.350808 1.101371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383308 0.000000 3 C 2.403303 1.382673 0.000000 4 C 3.200252 2.784265 2.113884 0.000000 5 C 2.783933 2.762850 2.784265 1.382673 0.000000 6 C 2.112580 2.783933 3.200252 2.403303 1.383308 7 H 1.074517 2.118526 2.691814 3.449958 3.251769 8 H 1.073968 2.129680 3.370712 4.083709 3.388543 9 H 2.111482 1.077170 2.111352 3.309086 3.105747 10 H 3.371504 2.130106 1.073864 2.546263 3.391759 11 H 2.689223 2.117979 1.074230 2.402265 3.243476 12 H 3.441799 3.243476 2.402265 1.074230 2.117979 13 H 4.085832 3.391759 2.546263 1.073864 2.130106 14 H 3.308563 3.105747 3.309086 2.111352 1.077170 15 H 2.542658 3.388543 4.083709 3.370712 2.129680 16 H 2.409991 3.251769 3.449958 2.691814 2.118526 6 7 8 9 10 6 C 0.000000 7 H 2.409991 0.000000 8 H 2.542658 1.807496 0.000000 9 H 3.308563 3.050207 2.434188 0.000000 10 H 4.085832 3.745801 4.248770 2.436283 0.000000 11 H 3.441799 2.531791 3.744065 3.050631 1.807828 12 H 2.689223 3.349768 4.416958 4.001774 2.962353 13 H 3.371504 4.425535 4.938829 3.698616 2.521553 14 H 2.111482 4.008604 3.694231 3.071236 3.698616 15 H 1.073968 2.967396 2.514319 3.694231 4.938829 16 H 1.074517 2.202743 2.967396 4.008604 4.425535 11 12 13 14 15 11 H 0.000000 12 H 2.184087 0.000000 13 H 2.962353 1.807828 0.000000 14 H 4.001774 3.050631 2.436283 0.000000 15 H 4.416958 3.744065 4.248770 2.434188 0.000000 16 H 3.349768 2.531791 3.745801 3.050207 1.807496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700582 -0.992925 1.056290 2 6 0 0.377025 -0.188815 1.381425 3 6 0 0.377025 1.155244 1.056942 4 6 0 0.377025 1.155244 -1.056942 5 6 0 0.377025 -0.188815 -1.381425 6 6 0 -0.700582 -0.992925 -1.056290 7 1 0 -1.687816 -0.571117 1.101371 8 1 0 -0.656051 -2.047000 1.257160 9 1 0 1.329795 -0.667092 1.535618 10 1 0 1.246098 1.752192 1.260777 11 1 0 -0.552832 1.691998 1.092044 12 1 0 -0.552832 1.691998 -1.092044 13 1 0 1.246098 1.752192 -1.260777 14 1 0 1.329795 -0.667092 -1.535618 15 1 0 -0.656051 -2.047000 -1.257160 16 1 0 -1.687816 -0.571117 -1.101371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520213 3.8159107 2.4141042 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6267686424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602568982 A.U. after 14 cycles Convg = 0.1993D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861936 0.001287182 -0.001566595 2 6 0.000579630 -0.001986323 0.000691146 3 6 0.000057121 0.001530181 -0.002525400 4 6 0.000057121 0.001530181 0.002525400 5 6 0.000579630 -0.001986323 -0.000691146 6 6 -0.000861936 0.001287182 0.001566595 7 1 -0.000086514 -0.000025597 0.000266212 8 1 -0.000085242 0.000035786 -0.000310798 9 1 0.000149086 -0.000905235 -0.000685207 10 1 0.000090369 0.000153840 -0.000110154 11 1 0.000157487 -0.000089834 -0.000314836 12 1 0.000157487 -0.000089834 0.000314836 13 1 0.000090369 0.000153840 0.000110154 14 1 0.000149086 -0.000905235 0.000685207 15 1 -0.000085242 0.000035786 0.000310798 16 1 -0.000086514 -0.000025597 -0.000266212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525400 RMS 0.000913026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002771129 RMS 0.000639929 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.18007 0.00603 0.01419 0.01662 0.02084 Eigenvalues --- 0.03044 0.04213 0.04875 0.05341 0.06136 Eigenvalues --- 0.06237 0.06492 0.06686 0.06797 0.07226 Eigenvalues --- 0.07901 0.08194 0.08272 0.08425 0.08659 Eigenvalues --- 0.09968 0.10232 0.14807 0.14817 0.15980 Eigenvalues --- 0.15995 0.19203 0.33242 0.36030 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36066 0.36367 0.37907 0.39328 0.40419 Eigenvalues --- 0.41441 0.523071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.59934 -0.56107 -0.20407 -0.20407 0.17822 R1 D6 D24 D9 D25 1 0.17822 0.11775 -0.11775 0.11672 -0.11672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06459 0.17822 0.00114 -0.18007 2 R2 0.00345 -0.00085 0.00000 0.00603 3 R3 0.00417 0.00075 0.00000 0.01419 4 R4 -0.06461 -0.20407 0.00067 0.01662 5 R5 0.00000 -0.00233 0.00000 0.02084 6 R6 0.57889 0.59934 0.00003 0.03044 7 R7 -0.00417 -0.00078 0.00000 0.04213 8 R8 -0.00346 0.00091 0.00039 0.04875 9 R9 -0.06461 -0.20407 0.00000 0.05341 10 R10 -0.00346 0.00091 0.00012 0.06136 11 R11 -0.00417 -0.00078 0.00000 0.06237 12 R12 0.06459 0.17822 0.00000 0.06492 13 R13 0.00000 -0.00233 0.00000 0.06686 14 R14 0.00417 0.00075 -0.00035 0.06797 15 R15 0.00345 -0.00085 0.00012 0.07226 16 R16 -0.57907 -0.56107 0.00000 0.07901 17 A1 -0.02211 -0.03127 -0.00029 0.08194 18 A2 -0.04634 -0.03168 0.00000 0.08272 19 A3 -0.01931 -0.00767 0.00036 0.08425 20 A4 -0.00004 0.01025 0.00000 0.08659 21 A5 -0.00995 0.00022 -0.00021 0.09968 22 A6 0.00999 -0.01080 0.00010 0.10232 23 A7 -0.10792 -0.09318 0.00000 0.14807 24 A8 0.04635 0.03070 0.00000 0.14817 25 A9 0.02128 0.02593 0.00053 0.15980 26 A10 -0.04543 -0.00355 0.00000 0.15995 27 A11 -0.00996 -0.01658 0.00000 0.19203 28 A12 0.01888 0.00347 0.00268 0.33242 29 A13 -0.10792 -0.09318 0.00013 0.36030 30 A14 -0.00996 -0.01658 0.00000 0.36031 31 A15 -0.04543 -0.00355 0.00000 0.36031 32 A16 0.02128 0.02593 0.00010 0.36031 33 A17 0.04635 0.03070 0.00002 0.36056 34 A18 0.01888 0.00347 0.00000 0.36059 35 A19 -0.00004 0.01025 0.00000 0.36059 36 A20 0.00999 -0.01080 0.00028 0.36066 37 A21 -0.00995 0.00022 0.00000 0.36367 38 A22 -0.04634 -0.03168 -0.00036 0.37907 39 A23 -0.02211 -0.03127 0.00000 0.39328 40 A24 -0.01931 -0.00767 -0.00318 0.40419 41 A25 0.10804 0.09988 0.00000 0.41441 42 A26 0.00983 0.01481 -0.00399 0.52307 43 A27 0.04576 0.01644 0.000001000.00000 44 A28 0.10804 0.09988 0.000001000.00000 45 A29 0.04576 0.01644 0.000001000.00000 46 A30 0.00983 0.01481 0.000001000.00000 47 D1 -0.01296 -0.02910 0.000001000.00000 48 D2 -0.01516 -0.02564 0.000001000.00000 49 D3 0.16634 0.11282 0.000001000.00000 50 D4 0.16414 0.11629 0.000001000.00000 51 D5 0.05582 0.06225 0.000001000.00000 52 D6 0.16647 0.11775 0.000001000.00000 53 D7 -0.01290 -0.00399 0.000001000.00000 54 D8 0.05361 0.06122 0.000001000.00000 55 D9 0.16426 0.11672 0.000001000.00000 56 D10 -0.01511 -0.00502 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00013 0.00563 0.000001000.00000 59 D13 0.01138 0.00493 0.000001000.00000 60 D14 -0.01138 -0.00493 0.000001000.00000 61 D15 -0.01125 0.00070 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00013 -0.00563 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01125 -0.00070 0.000001000.00000 66 D20 -0.05582 -0.06225 0.000001000.00000 67 D21 -0.05361 -0.06122 0.000001000.00000 68 D22 0.01290 0.00399 0.000001000.00000 69 D23 0.01511 0.00502 0.000001000.00000 70 D24 -0.16647 -0.11775 0.000001000.00000 71 D25 -0.16426 -0.11672 0.000001000.00000 72 D26 -0.16634 -0.11282 0.000001000.00000 73 D27 0.01296 0.02910 0.000001000.00000 74 D28 -0.16414 -0.11629 0.000001000.00000 75 D29 0.01516 0.02564 0.000001000.00000 76 D30 0.05561 0.03736 0.000001000.00000 77 D31 0.05342 0.04082 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01100 0.01153 0.000001000.00000 80 D34 -0.00027 0.00934 0.000001000.00000 81 D35 0.00027 -0.00934 0.000001000.00000 82 D36 0.01127 0.00219 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01100 -0.01153 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01127 -0.00219 0.000001000.00000 87 D41 -0.05561 -0.03736 0.000001000.00000 88 D42 -0.05342 -0.04082 0.000001000.00000 RFO step: Lambda0=7.240094666D-06 Lambda=-1.14627091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586392 RMS(Int)= 0.00002232 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61407 0.00023 0.00000 0.00040 0.00040 2.61447 R2 2.03054 0.00001 0.00000 0.00014 0.00014 2.03069 R3 2.02950 0.00015 0.00000 0.00053 0.00053 2.03003 R4 2.61287 -0.00033 0.00000 0.00227 0.00227 2.61514 R5 2.03556 -0.00081 0.00000 -0.00085 -0.00085 2.03470 R6 3.99466 0.00277 0.00000 -0.00688 -0.00688 3.98778 R7 2.02931 0.00018 0.00000 0.00062 0.00062 2.02993 R8 2.03000 0.00012 0.00000 0.00045 0.00045 2.03045 R9 2.61287 -0.00033 0.00000 0.00227 0.00227 2.61514 R10 2.03000 0.00012 0.00000 0.00045 0.00045 2.03045 R11 2.02931 0.00018 0.00000 0.00062 0.00062 2.02993 R12 2.61407 0.00023 0.00000 0.00040 0.00040 2.61447 R13 2.03556 -0.00081 0.00000 -0.00085 -0.00085 2.03470 R14 2.02950 0.00015 0.00000 0.00053 0.00053 2.03003 R15 2.03054 0.00001 0.00000 0.00014 0.00014 2.03069 R16 3.99220 0.00178 0.00000 0.00226 0.00226 3.99446 A1 2.06881 0.00015 0.00000 0.00148 0.00148 2.07028 A2 2.08779 -0.00011 0.00000 0.00000 0.00001 2.08779 A3 1.99933 -0.00002 0.00000 -0.00068 -0.00068 1.99864 A4 2.10587 0.00234 0.00000 0.00729 0.00727 2.11314 A5 2.05396 -0.00113 0.00000 -0.00240 -0.00240 2.05156 A6 2.05466 -0.00113 0.00000 -0.00298 -0.00298 2.05168 A7 1.80768 -0.00034 0.00000 0.00179 0.00177 1.80946 A8 2.08957 -0.00007 0.00000 -0.00160 -0.00161 2.08797 A9 2.06922 0.00005 0.00000 -0.00008 -0.00008 2.06914 A10 1.76177 0.00062 0.00000 0.00190 0.00191 1.76368 A11 1.60348 -0.00016 0.00000 0.00301 0.00301 1.60649 A12 2.00046 -0.00005 0.00000 -0.00178 -0.00179 1.99868 A13 1.80768 -0.00034 0.00000 0.00179 0.00177 1.80946 A14 1.60348 -0.00016 0.00000 0.00301 0.00301 1.60649 A15 1.76177 0.00062 0.00000 0.00190 0.00191 1.76368 A16 2.06922 0.00005 0.00000 -0.00008 -0.00008 2.06914 A17 2.08957 -0.00007 0.00000 -0.00160 -0.00161 2.08797 A18 2.00046 -0.00005 0.00000 -0.00178 -0.00179 1.99868 A19 2.10587 0.00234 0.00000 0.00729 0.00727 2.11314 A20 2.05466 -0.00113 0.00000 -0.00298 -0.00298 2.05168 A21 2.05396 -0.00113 0.00000 -0.00240 -0.00240 2.05156 A22 2.08779 -0.00011 0.00000 0.00000 0.00001 2.08779 A23 2.06881 0.00015 0.00000 0.00148 0.00148 2.07028 A24 1.99933 -0.00002 0.00000 -0.00068 -0.00068 1.99864 A25 1.80806 -0.00020 0.00000 0.00016 0.00015 1.80820 A26 1.61276 -0.00050 0.00000 -0.00349 -0.00348 1.60928 A27 1.75894 0.00064 0.00000 0.00165 0.00166 1.76059 A28 1.80806 -0.00020 0.00000 0.00016 0.00015 1.80820 A29 1.75894 0.00064 0.00000 0.00165 0.00166 1.76059 A30 1.61276 -0.00050 0.00000 -0.00349 -0.00348 1.60928 D1 -0.61947 -0.00003 0.00000 -0.00285 -0.00285 -0.62232 D2 2.92053 0.00003 0.00000 -0.00739 -0.00738 2.91315 D3 3.07076 -0.00008 0.00000 -0.00422 -0.00423 3.06653 D4 0.32758 -0.00002 0.00000 -0.00876 -0.00876 0.31882 D5 -1.13274 0.00077 0.00000 0.00555 0.00556 -1.12718 D6 -3.07469 0.00026 0.00000 0.00269 0.00270 -3.07199 D7 0.60855 0.00039 0.00000 0.01016 0.01016 0.61871 D8 1.61029 0.00071 0.00000 0.01022 0.01022 1.62051 D9 -0.33166 0.00020 0.00000 0.00736 0.00736 -0.32430 D10 -2.93161 0.00034 0.00000 0.01483 0.01482 -2.91679 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09432 -0.00005 0.00000 0.00113 0.00113 2.09545 D13 -2.17266 -0.00006 0.00000 0.00024 0.00024 -2.17242 D14 2.17266 0.00006 0.00000 -0.00024 -0.00024 2.17242 D15 -2.01621 0.00001 0.00000 0.00089 0.00089 -2.01532 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09432 0.00005 0.00000 -0.00113 -0.00113 -2.09545 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01621 -0.00001 0.00000 -0.00089 -0.00089 2.01532 D20 1.13274 -0.00077 0.00000 -0.00555 -0.00556 1.12718 D21 -1.61029 -0.00071 0.00000 -0.01022 -0.01022 -1.62051 D22 -0.60855 -0.00039 0.00000 -0.01016 -0.01016 -0.61871 D23 2.93161 -0.00034 0.00000 -0.01483 -0.01482 2.91679 D24 3.07469 -0.00026 0.00000 -0.00269 -0.00270 3.07199 D25 0.33166 -0.00020 0.00000 -0.00736 -0.00736 0.32430 D26 -3.07076 0.00008 0.00000 0.00422 0.00423 -3.06653 D27 0.61947 0.00003 0.00000 0.00285 0.00285 0.62232 D28 -0.32758 0.00002 0.00000 0.00876 0.00876 -0.31882 D29 -2.92053 -0.00003 0.00000 0.00739 0.00738 -2.91315 D30 1.13293 -0.00069 0.00000 -0.00639 -0.00639 1.12654 D31 -1.61025 -0.00064 0.00000 -0.01093 -0.01093 -1.62118 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16964 0.00008 0.00000 0.00077 0.00077 2.17041 D34 -2.09674 0.00003 0.00000 -0.00051 -0.00052 -2.09726 D35 2.09674 -0.00003 0.00000 0.00051 0.00052 2.09726 D36 -2.01680 0.00005 0.00000 0.00128 0.00128 -2.01552 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.16964 -0.00008 0.00000 -0.00077 -0.00077 -2.17041 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01680 -0.00005 0.00000 -0.00128 -0.00128 2.01552 D41 -1.13293 0.00069 0.00000 0.00639 0.00639 -1.12654 D42 1.61025 0.00064 0.00000 0.01093 0.01093 1.62118 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.019809 0.001800 NO RMS Displacement 0.005860 0.001200 NO Predicted change in Energy=-5.384631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182831 -0.277205 -1.056889 2 6 0 -0.036373 0.425562 -1.382268 3 6 0 1.216982 -0.061448 -1.055121 4 6 0 1.216982 -0.061448 1.055121 5 6 0 -0.036373 0.425562 1.382268 6 6 0 -1.182831 -0.277205 1.056889 7 1 0 -1.157650 -1.350707 -1.098236 8 1 0 -2.145553 0.154188 -1.259557 9 1 0 -0.131686 1.485466 -1.546101 10 1 0 2.087964 0.532590 -1.261033 11 1 0 1.381738 -1.122517 -1.093462 12 1 0 1.381738 -1.122517 1.093462 13 1 0 2.087964 0.532590 1.261033 14 1 0 -0.131686 1.485466 1.546101 15 1 0 -2.145553 0.154188 1.259557 16 1 0 -1.157650 -1.350707 1.098236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383517 0.000000 3 C 2.409494 1.383872 0.000000 4 C 3.204098 2.783693 2.110242 0.000000 5 C 2.785271 2.764537 2.783693 1.383872 0.000000 6 C 2.113778 2.785271 3.204098 2.409494 1.383517 7 H 1.074593 2.119686 2.702393 3.455144 3.250430 8 H 1.074247 2.130103 3.375638 4.087894 3.391390 9 H 2.109798 1.076719 2.110192 3.313337 3.115739 10 H 3.375729 2.130483 1.074192 2.544810 3.392831 11 H 2.700538 2.119197 1.074468 2.401962 3.246048 12 H 3.451895 3.246048 2.401962 1.074468 2.119197 13 H 4.089821 3.392831 2.544810 1.074192 2.130483 14 H 3.314736 3.115739 3.313337 2.110192 1.076719 15 H 2.545359 3.391390 4.087894 3.375638 2.130103 16 H 2.407821 3.250430 3.455144 2.702393 2.119686 6 7 8 9 10 6 C 0.000000 7 H 2.407821 0.000000 8 H 2.545359 1.807397 0.000000 9 H 3.314736 3.049109 2.431063 0.000000 10 H 4.089821 3.755972 4.250394 2.432300 0.000000 11 H 3.451895 2.549625 3.754909 3.049084 1.807267 12 H 2.700538 3.362158 4.428144 4.007408 2.963407 13 H 3.375729 4.432490 4.941581 3.703352 2.522066 14 H 2.109798 4.011109 3.701307 3.092201 3.703352 15 H 1.074247 2.966454 2.519114 3.701307 4.941581 16 H 1.074593 2.196472 2.966454 4.011109 4.432490 11 12 13 14 15 11 H 0.000000 12 H 2.186925 0.000000 13 H 2.963407 1.807267 0.000000 14 H 4.007408 3.049084 2.432300 0.000000 15 H 4.428144 3.754909 4.250394 2.431063 0.000000 16 H 3.362158 2.549625 3.755972 3.049109 1.807397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179639 -1.204691 1.056889 2 6 0 0.417645 0.000091 1.382268 3 6 0 -0.179639 1.204803 1.055121 4 6 0 -0.179639 1.204803 -1.055121 5 6 0 0.417645 0.000091 -1.382268 6 6 0 -0.179639 -1.204691 -1.056889 7 1 0 -1.251083 -1.275737 1.098236 8 1 0 0.336228 -2.124915 1.259557 9 1 0 1.481827 0.000070 1.546101 10 1 0 0.334020 2.125478 1.261033 11 1 0 -1.251199 1.273883 1.093462 12 1 0 -1.251199 1.273883 -1.093462 13 1 0 0.334020 2.125478 -1.261033 14 1 0 1.481827 0.000070 -1.546101 15 1 0 0.336228 -2.124915 -1.259557 16 1 0 -1.251083 -1.275737 -1.098236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388549 3.8180984 2.4080333 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4858082204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602644663 A.U. after 13 cycles Convg = 0.4479D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509400 0.001076913 -0.002437596 2 6 -0.000142700 -0.001646375 0.000195534 3 6 -0.000532676 0.000775031 -0.001944298 4 6 -0.000532675 0.000775031 0.001944298 5 6 -0.000142700 -0.001646375 -0.000195534 6 6 0.000509400 0.001076914 0.002437596 7 1 0.000027372 0.000047742 0.000353249 8 1 0.000194598 0.000067850 -0.000279446 9 1 0.000056299 -0.000394923 -0.000285109 10 1 -0.000170436 0.000097793 -0.000170867 11 1 0.000058142 -0.000024031 -0.000056069 12 1 0.000058142 -0.000024031 0.000056069 13 1 -0.000170436 0.000097793 0.000170867 14 1 0.000056299 -0.000394923 0.000285109 15 1 0.000194598 0.000067850 0.000279446 16 1 0.000027372 0.000047742 -0.000353249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437596 RMS 0.000799965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002396386 RMS 0.000489407 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.17969 0.00603 0.01234 0.01416 0.02078 Eigenvalues --- 0.03140 0.04197 0.04795 0.05344 0.06151 Eigenvalues --- 0.06239 0.06488 0.06695 0.06755 0.07226 Eigenvalues --- 0.07896 0.08157 0.08277 0.08384 0.08668 Eigenvalues --- 0.09963 0.10257 0.14848 0.14858 0.16004 Eigenvalues --- 0.16739 0.19255 0.32231 0.36028 0.36031 Eigenvalues --- 0.36031 0.36031 0.36056 0.36059 0.36059 Eigenvalues --- 0.36077 0.36367 0.37925 0.39321 0.39923 Eigenvalues --- 0.41469 0.501761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.58668 -0.57525 -0.20110 -0.20110 0.18234 R1 D25 D9 D6 D24 1 0.18234 -0.11678 0.11678 0.11656 -0.11656 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06447 0.18234 -0.00008 -0.17969 2 R2 0.00344 -0.00054 0.00000 0.00603 3 R3 0.00416 0.00127 0.00121 0.01234 4 R4 -0.06459 -0.20110 0.00000 0.01416 5 R5 0.00000 -0.00195 0.00000 0.02078 6 R6 0.57869 0.58668 0.00011 0.03140 7 R7 -0.00418 -0.00047 0.00000 0.04197 8 R8 -0.00347 0.00074 0.00031 0.04795 9 R9 -0.06459 -0.20110 0.00000 0.05344 10 R10 -0.00347 0.00074 -0.00024 0.06151 11 R11 -0.00418 -0.00047 0.00000 0.06239 12 R12 0.06447 0.18234 0.00000 0.06488 13 R13 0.00000 -0.00195 0.00000 0.06695 14 R14 0.00416 0.00127 0.00018 0.06755 15 R15 0.00344 -0.00054 0.00002 0.07226 16 R16 -0.58000 -0.57525 0.00000 0.07896 17 A1 -0.02185 -0.03200 0.00020 0.08157 18 A2 -0.04646 -0.03059 0.00000 0.08277 19 A3 -0.01916 -0.00832 0.00022 0.08384 20 A4 -0.00011 0.00894 0.00000 0.08668 21 A5 -0.00985 0.00122 -0.00020 0.09963 22 A6 0.00982 -0.01012 0.00028 0.10257 23 A7 -0.10757 -0.09387 0.00002 0.14848 24 A8 0.04675 0.03206 0.00000 0.14858 25 A9 0.02179 0.02568 0.00000 0.16004 26 A10 -0.04597 -0.00484 -0.00109 0.16739 27 A11 -0.00993 -0.01464 0.00000 0.19255 28 A12 0.01918 0.00319 0.00168 0.32231 29 A13 -0.10757 -0.09387 0.00008 0.36028 30 A14 -0.00993 -0.01464 0.00000 0.36031 31 A15 -0.04597 -0.00484 0.00000 0.36031 32 A16 0.02179 0.02568 -0.00005 0.36031 33 A17 0.04675 0.03206 0.00003 0.36056 34 A18 0.01918 0.00319 0.00000 0.36059 35 A19 -0.00011 0.00894 0.00000 0.36059 36 A20 0.00982 -0.01012 -0.00013 0.36077 37 A21 -0.00985 0.00122 0.00000 0.36367 38 A22 -0.04646 -0.03059 0.00008 0.37925 39 A23 -0.02185 -0.03200 0.00000 0.39321 40 A24 -0.01916 -0.00832 -0.00093 0.39923 41 A25 0.10845 0.09917 0.00000 0.41469 42 A26 0.00904 0.01807 -0.00378 0.50176 43 A27 0.04600 0.01478 0.000001000.00000 44 A28 0.10845 0.09917 0.000001000.00000 45 A29 0.04600 0.01478 0.000001000.00000 46 A30 0.00904 0.01807 0.000001000.00000 47 D1 -0.01384 -0.03102 0.000001000.00000 48 D2 -0.01557 -0.02879 0.000001000.00000 49 D3 0.16556 0.11228 0.000001000.00000 50 D4 0.16383 0.11451 0.000001000.00000 51 D5 0.05596 0.05972 0.000001000.00000 52 D6 0.16669 0.11656 0.000001000.00000 53 D7 -0.01244 -0.00478 0.000001000.00000 54 D8 0.05342 0.05995 0.000001000.00000 55 D9 0.16416 0.11678 0.000001000.00000 56 D10 -0.01498 -0.00456 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00019 0.00533 0.000001000.00000 59 D13 0.01149 0.00456 0.000001000.00000 60 D14 -0.01149 -0.00456 0.000001000.00000 61 D15 -0.01130 0.00078 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00019 -0.00533 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01130 -0.00078 0.000001000.00000 66 D20 -0.05596 -0.05972 0.000001000.00000 67 D21 -0.05342 -0.05995 0.000001000.00000 68 D22 0.01244 0.00478 0.000001000.00000 69 D23 0.01498 0.00456 0.000001000.00000 70 D24 -0.16669 -0.11656 0.000001000.00000 71 D25 -0.16416 -0.11678 0.000001000.00000 72 D26 -0.16556 -0.11228 0.000001000.00000 73 D27 0.01384 0.03102 0.000001000.00000 74 D28 -0.16383 -0.11451 0.000001000.00000 75 D29 0.01557 0.02879 0.000001000.00000 76 D30 0.05424 0.03877 0.000001000.00000 77 D31 0.05251 0.04101 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01144 0.01201 0.000001000.00000 80 D34 0.00003 0.00963 0.000001000.00000 81 D35 -0.00003 -0.00963 0.000001000.00000 82 D36 0.01142 0.00238 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01144 -0.01201 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01142 -0.00238 0.000001000.00000 87 D41 -0.05424 -0.03877 0.000001000.00000 88 D42 -0.05251 -0.04101 0.000001000.00000 RFO step: Lambda0=3.531202894D-08 Lambda=-1.69102163D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01201717 RMS(Int)= 0.00008956 Iteration 2 RMS(Cart)= 0.00009255 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001388 ClnCor: largest displacement from symmetrization is 4.34D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61447 -0.00120 0.00000 -0.00412 -0.00412 2.61035 R2 2.03069 -0.00006 0.00000 -0.00030 -0.00030 2.03038 R3 2.03003 -0.00009 0.00000 -0.00053 -0.00053 2.02951 R4 2.61514 -0.00087 0.00000 -0.00257 -0.00257 2.61257 R5 2.03470 -0.00035 0.00000 0.00081 0.00081 2.03552 R6 3.98778 0.00223 0.00000 0.00967 0.00967 3.99745 R7 2.02993 -0.00005 0.00000 -0.00017 -0.00017 2.02976 R8 2.03045 0.00003 0.00000 0.00056 0.00056 2.03101 R9 2.61514 -0.00087 0.00000 -0.00257 -0.00257 2.61257 R10 2.03045 0.00003 0.00000 0.00056 0.00056 2.03101 R11 2.02993 -0.00005 0.00000 -0.00017 -0.00017 2.02976 R12 2.61447 -0.00120 0.00000 -0.00412 -0.00412 2.61035 R13 2.03470 -0.00035 0.00000 0.00081 0.00081 2.03552 R14 2.03003 -0.00009 0.00000 -0.00053 -0.00053 2.02951 R15 2.03069 -0.00006 0.00000 -0.00030 -0.00030 2.03038 R16 3.99446 0.00240 0.00000 0.01515 0.01515 4.00961 A1 2.07028 0.00012 0.00000 0.00298 0.00299 2.07327 A2 2.08779 -0.00021 0.00000 -0.00299 -0.00301 2.08479 A3 1.99864 0.00009 0.00000 0.00050 0.00050 1.99914 A4 2.11314 0.00078 0.00000 0.00103 0.00100 2.11414 A5 2.05156 -0.00041 0.00000 0.00243 0.00242 2.05397 A6 2.05168 -0.00038 0.00000 0.00074 0.00072 2.05241 A7 1.80946 0.00005 0.00000 0.00561 0.00559 1.81504 A8 2.08797 -0.00021 0.00000 -0.00696 -0.00697 2.08100 A9 2.06914 0.00007 0.00000 0.00301 0.00297 2.07211 A10 1.76368 0.00040 0.00000 0.00033 0.00035 1.76403 A11 1.60649 -0.00028 0.00000 0.00609 0.00607 1.61256 A12 1.99868 0.00005 0.00000 -0.00213 -0.00214 1.99653 A13 1.80946 0.00005 0.00000 0.00561 0.00559 1.81504 A14 1.60649 -0.00028 0.00000 0.00609 0.00607 1.61256 A15 1.76368 0.00040 0.00000 0.00033 0.00035 1.76403 A16 2.06914 0.00007 0.00000 0.00301 0.00297 2.07211 A17 2.08797 -0.00021 0.00000 -0.00696 -0.00697 2.08100 A18 1.99868 0.00005 0.00000 -0.00213 -0.00214 1.99653 A19 2.11314 0.00078 0.00000 0.00103 0.00100 2.11414 A20 2.05168 -0.00038 0.00000 0.00074 0.00072 2.05241 A21 2.05156 -0.00041 0.00000 0.00243 0.00242 2.05397 A22 2.08779 -0.00021 0.00000 -0.00299 -0.00301 2.08479 A23 2.07028 0.00012 0.00000 0.00298 0.00299 2.07327 A24 1.99864 0.00009 0.00000 0.00050 0.00050 1.99914 A25 1.80820 0.00005 0.00000 0.00467 0.00465 1.81285 A26 1.60928 -0.00052 0.00000 -0.01020 -0.01019 1.59909 A27 1.76059 0.00047 0.00000 0.00429 0.00430 1.76490 A28 1.80820 0.00005 0.00000 0.00467 0.00465 1.81285 A29 1.76059 0.00047 0.00000 0.00429 0.00430 1.76490 A30 1.60928 -0.00052 0.00000 -0.01020 -0.01019 1.59909 D1 -0.62232 0.00001 0.00000 -0.00315 -0.00315 -0.62547 D2 2.91315 0.00012 0.00000 -0.01519 -0.01519 2.89796 D3 3.06653 -0.00002 0.00000 -0.00428 -0.00429 3.06225 D4 0.31882 0.00009 0.00000 -0.01632 -0.01632 0.30249 D5 -1.12718 0.00054 0.00000 0.01100 0.01100 -1.11618 D6 -3.07199 0.00011 0.00000 0.01000 0.01002 -3.06196 D7 0.61871 0.00026 0.00000 0.02263 0.02263 0.64134 D8 1.62051 0.00042 0.00000 0.02340 0.02340 1.64391 D9 -0.32430 -0.00001 0.00000 0.02241 0.02242 -0.30188 D10 -2.91679 0.00014 0.00000 0.03503 0.03503 -2.88176 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09545 0.00000 0.00000 0.00601 0.00603 2.10148 D13 -2.17242 0.00004 0.00000 0.00529 0.00530 -2.16712 D14 2.17242 -0.00004 0.00000 -0.00529 -0.00530 2.16712 D15 -2.01532 -0.00004 0.00000 0.00072 0.00073 -2.01459 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09545 0.00000 0.00000 -0.00601 -0.00603 -2.10148 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01532 0.00004 0.00000 -0.00072 -0.00073 2.01459 D20 1.12718 -0.00054 0.00000 -0.01100 -0.01100 1.11618 D21 -1.62051 -0.00042 0.00000 -0.02340 -0.02340 -1.64391 D22 -0.61871 -0.00026 0.00000 -0.02263 -0.02263 -0.64134 D23 2.91679 -0.00014 0.00000 -0.03503 -0.03503 2.88176 D24 3.07199 -0.00011 0.00000 -0.01000 -0.01002 3.06196 D25 0.32430 0.00001 0.00000 -0.02241 -0.02242 0.30188 D26 -3.06653 0.00002 0.00000 0.00428 0.00429 -3.06225 D27 0.62232 -0.00001 0.00000 0.00315 0.00315 0.62547 D28 -0.31882 -0.00009 0.00000 0.01631 0.01632 -0.30249 D29 -2.91315 -0.00012 0.00000 0.01519 0.01519 -2.89796 D30 1.12654 -0.00054 0.00000 -0.01148 -0.01147 1.11507 D31 -1.62118 -0.00043 0.00000 -0.02351 -0.02351 -1.64469 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17041 -0.00001 0.00000 0.00038 0.00040 2.17080 D34 -2.09726 0.00002 0.00000 -0.00090 -0.00089 -2.09815 D35 2.09726 -0.00002 0.00000 0.00090 0.00089 2.09815 D36 -2.01552 -0.00003 0.00000 0.00127 0.00128 -2.01424 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17041 0.00001 0.00000 -0.00038 -0.00040 -2.17080 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01552 0.00003 0.00000 -0.00127 -0.00128 2.01424 D41 -1.12654 0.00054 0.00000 0.01148 0.01147 -1.11507 D42 1.62118 0.00043 0.00000 0.02351 0.02351 1.64469 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.064671 0.001800 NO RMS Displacement 0.012022 0.001200 NO Predicted change in Energy=-8.531357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182397 -0.275527 -1.060898 2 6 0 -0.036261 0.420775 -1.392006 3 6 0 1.215226 -0.062281 -1.057680 4 6 0 1.215226 -0.062281 1.057680 5 6 0 -0.036261 0.420775 1.392006 6 6 0 -1.182397 -0.275527 1.060898 7 1 0 -1.162442 -1.349344 -1.091296 8 1 0 -2.142511 0.158844 -1.268050 9 1 0 -0.129353 1.477241 -1.580323 10 1 0 2.081570 0.538214 -1.263947 11 1 0 1.388758 -1.121993 -1.102553 12 1 0 1.388758 -1.121993 1.102553 13 1 0 2.081570 0.538214 1.263947 14 1 0 -0.129353 1.477241 1.580323 15 1 0 -2.142511 0.158844 1.268050 16 1 0 -1.162442 -1.349344 1.091296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381338 0.000000 3 C 2.407089 1.382511 0.000000 4 C 3.206625 2.792942 2.115361 0.000000 5 C 2.795568 2.784012 2.792942 1.382511 0.000000 6 C 2.121796 2.795568 3.206625 2.407089 1.381338 7 H 1.074433 2.119441 2.703880 3.453684 3.250906 8 H 1.073969 2.126091 3.371580 4.090515 3.403057 9 H 2.109715 1.077149 2.109781 3.337227 3.155872 10 H 3.369997 2.124947 1.074101 2.549725 3.398983 11 H 2.707227 2.120046 1.074763 2.412407 3.260926 12 H 3.465236 3.260926 2.412407 1.074763 2.120046 13 H 4.089078 3.398983 2.549725 1.074101 2.124947 14 H 3.340231 3.155872 3.337227 2.109781 1.077149 15 H 2.556266 3.403057 4.090515 3.371580 2.126091 16 H 2.405290 3.250906 3.453684 2.703880 2.119441 6 7 8 9 10 6 C 0.000000 7 H 2.405290 0.000000 8 H 2.556266 1.807321 0.000000 9 H 3.340231 3.048935 2.426621 0.000000 10 H 4.089078 3.757166 4.241085 2.422818 0.000000 11 H 3.465236 2.561335 3.760026 3.047777 1.806190 12 H 2.707227 3.372430 4.441865 4.032183 2.972641 13 H 3.369997 4.430988 4.939412 3.722878 2.527893 14 H 2.109715 4.024227 3.728834 3.160646 3.722878 15 H 1.073969 2.966762 2.536100 3.728834 4.939412 16 H 1.074433 2.182591 2.966762 4.024227 4.430988 11 12 13 14 15 11 H 0.000000 12 H 2.205106 0.000000 13 H 2.972641 1.806190 0.000000 14 H 4.032183 3.047777 2.422818 0.000000 15 H 4.441865 3.760026 4.241085 2.426621 0.000000 16 H 3.372430 2.561335 3.757166 3.048935 1.807321 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371328 1.158691 1.060898 2 6 0 -0.371328 -0.182376 1.392006 3 6 0 0.691302 -1.001143 1.057680 4 6 0 0.691302 -1.001143 -1.057680 5 6 0 -0.371328 -0.182376 -1.392006 6 6 0 -0.371328 1.158691 -1.060898 7 1 0 0.556765 1.699178 1.091296 8 1 0 -1.241065 1.753716 1.268050 9 1 0 -1.322566 -0.651347 1.580323 10 1 0 0.627910 -2.053345 1.263947 11 1 0 1.687079 -0.599234 1.102553 12 1 0 1.687079 -0.599234 -1.102553 13 1 0 0.627910 -2.053345 -1.263947 14 1 0 -1.322566 -0.651347 -1.580323 15 1 0 -1.241065 1.753716 -1.268050 16 1 0 0.556765 1.699178 -1.091296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513168 3.7860923 2.3954014 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2554915084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602669287 A.U. after 14 cycles Convg = 0.1558D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867678 0.000584680 -0.003099053 2 6 -0.001316225 -0.000173489 0.000843272 3 6 0.002302432 0.000301383 -0.000904788 4 6 0.002302432 0.000301383 0.000904788 5 6 -0.001316225 -0.000173489 -0.000843272 6 6 -0.000867678 0.000584680 0.003099053 7 1 0.000182854 0.000088214 0.000418557 8 1 -0.000263799 -0.000126860 -0.000103673 9 1 -0.000088681 -0.000556161 0.000805757 10 1 0.000342979 -0.000179818 -0.000243107 11 1 -0.000291881 0.000062052 0.000996767 12 1 -0.000291881 0.000062052 -0.000996767 13 1 0.000342979 -0.000179818 0.000243107 14 1 -0.000088681 -0.000556161 -0.000805757 15 1 -0.000263799 -0.000126860 0.000103673 16 1 0.000182854 0.000088214 -0.000418557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099053 RMS 0.000956427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001948812 RMS 0.000540422 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- -0.18278 0.00600 0.01406 0.01641 0.02068 Eigenvalues --- 0.03257 0.04198 0.04574 0.05345 0.06235 Eigenvalues --- 0.06256 0.06487 0.06718 0.06763 0.07234 Eigenvalues --- 0.07888 0.08165 0.08298 0.08420 0.08693 Eigenvalues --- 0.09986 0.10275 0.14912 0.14919 0.16070 Eigenvalues --- 0.16750 0.19288 0.31544 0.36027 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36059 0.36059 Eigenvalues --- 0.36079 0.36367 0.37962 0.39368 0.39697 Eigenvalues --- 0.41495 0.489401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.58208 -0.58057 -0.20194 -0.20194 0.18308 R1 D28 D4 D26 D3 1 0.18308 -0.13029 0.13029 -0.11698 0.11698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06439 0.18308 -0.00186 -0.18278 2 R2 0.00344 -0.00014 0.00000 0.00600 3 R3 0.00415 0.00106 0.00000 0.01406 4 R4 -0.06454 -0.20194 -0.00027 0.01641 5 R5 0.00000 -0.00118 0.00000 0.02068 6 R6 0.57887 0.58208 0.00083 0.03257 7 R7 -0.00418 -0.00101 0.00000 0.04198 8 R8 -0.00347 0.00052 -0.00010 0.04574 9 R9 -0.06454 -0.20194 0.00000 0.05345 10 R10 -0.00347 0.00052 0.00000 0.06235 11 R11 -0.00418 -0.00101 0.00090 0.06256 12 R12 0.06439 0.18308 0.00000 0.06487 13 R13 0.00000 -0.00118 0.00000 0.06718 14 R14 0.00415 0.00106 0.00025 0.06763 15 R15 0.00344 -0.00014 0.00047 0.07234 16 R16 -0.58028 -0.58057 0.00000 0.07888 17 A1 -0.02141 -0.03353 -0.00015 0.08165 18 A2 -0.04699 -0.02852 0.00000 0.08298 19 A3 -0.01890 -0.00751 0.00068 0.08420 20 A4 -0.00006 0.00164 0.00000 0.08693 21 A5 -0.00984 0.00241 -0.00001 0.09986 22 A6 0.00975 -0.00801 -0.00019 0.10275 23 A7 -0.10774 -0.09843 -0.00005 0.14912 24 A8 0.04728 0.03730 0.00000 0.14919 25 A9 0.02288 0.02418 0.00000 0.16070 26 A10 -0.04670 -0.00723 0.00151 0.16750 27 A11 -0.00943 -0.01818 0.00000 0.19288 28 A12 0.01973 0.00638 0.00233 0.31544 29 A13 -0.10774 -0.09843 -0.00002 0.36027 30 A14 -0.00943 -0.01818 0.00000 0.36031 31 A15 -0.04670 -0.00723 0.00000 0.36031 32 A16 0.02288 0.02418 -0.00024 0.36033 33 A17 0.04728 0.03730 0.00009 0.36056 34 A18 0.01973 0.00638 0.00000 0.36059 35 A19 -0.00006 0.00164 0.00000 0.36059 36 A20 0.00975 -0.00801 0.00036 0.36079 37 A21 -0.00984 0.00241 0.00000 0.36367 38 A22 -0.04699 -0.02852 0.00105 0.37962 39 A23 -0.02141 -0.03353 0.00000 0.39368 40 A24 -0.01890 -0.00751 -0.00326 0.39697 41 A25 0.10867 0.09434 0.00000 0.41495 42 A26 0.00862 0.02588 0.00043 0.48940 43 A27 0.04621 0.00982 0.000001000.00000 44 A28 0.10867 0.09434 0.000001000.00000 45 A29 0.04621 0.00982 0.000001000.00000 46 A30 0.00862 0.02588 0.000001000.00000 47 D1 -0.01420 -0.02371 0.000001000.00000 48 D2 -0.01584 -0.01040 0.000001000.00000 49 D3 0.16517 0.11698 0.000001000.00000 50 D4 0.16354 0.13029 0.000001000.00000 51 D5 0.05580 0.04553 0.000001000.00000 52 D6 0.16625 0.10518 0.000001000.00000 53 D7 -0.01246 -0.02708 0.000001000.00000 54 D8 0.05332 0.03441 0.000001000.00000 55 D9 0.16377 0.09407 0.000001000.00000 56 D10 -0.01494 -0.03819 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00006 0.00050 0.000001000.00000 59 D13 0.01161 0.00175 0.000001000.00000 60 D14 -0.01161 -0.00175 0.000001000.00000 61 D15 -0.01155 -0.00125 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00006 -0.00050 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01155 0.00125 0.000001000.00000 66 D20 -0.05580 -0.04553 0.000001000.00000 67 D21 -0.05332 -0.03441 0.000001000.00000 68 D22 0.01246 0.02708 0.000001000.00000 69 D23 0.01494 0.03819 0.000001000.00000 70 D24 -0.16625 -0.10518 0.000001000.00000 71 D25 -0.16377 -0.09407 0.000001000.00000 72 D26 -0.16517 -0.11698 0.000001000.00000 73 D27 0.01420 0.02371 0.000001000.00000 74 D28 -0.16354 -0.13029 0.000001000.00000 75 D29 0.01584 0.01040 0.000001000.00000 76 D30 0.05388 0.05217 0.000001000.00000 77 D31 0.05225 0.06548 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01223 0.01107 0.000001000.00000 80 D34 0.00058 0.01057 0.000001000.00000 81 D35 -0.00058 -0.01057 0.000001000.00000 82 D36 0.01165 0.00051 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01223 -0.01107 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01165 -0.00051 0.000001000.00000 87 D41 -0.05388 -0.05217 0.000001000.00000 88 D42 -0.05225 -0.06548 0.000001000.00000 RFO step: Lambda0=1.899419512D-05 Lambda=-1.10385250D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00415368 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 0.00023 0.00000 0.00270 0.00270 2.61305 R2 2.03038 -0.00010 0.00000 -0.00017 -0.00017 2.03022 R3 2.02951 0.00020 0.00000 0.00039 0.00039 2.02990 R4 2.61257 0.00195 0.00000 0.00115 0.00115 2.61372 R5 2.03552 -0.00068 0.00000 -0.00105 -0.00105 2.03447 R6 3.99745 -0.00033 0.00000 0.00591 0.00591 4.00336 R7 2.02976 0.00022 0.00000 0.00034 0.00034 2.03010 R8 2.03101 -0.00015 0.00000 -0.00040 -0.00040 2.03061 R9 2.61257 0.00195 0.00000 0.00115 0.00115 2.61372 R10 2.03101 -0.00015 0.00000 -0.00040 -0.00040 2.03061 R11 2.02976 0.00022 0.00000 0.00034 0.00034 2.03010 R12 2.61035 0.00023 0.00000 0.00270 0.00270 2.61305 R13 2.03552 -0.00068 0.00000 -0.00105 -0.00105 2.03447 R14 2.02951 0.00020 0.00000 0.00039 0.00039 2.02990 R15 2.03038 -0.00010 0.00000 -0.00017 -0.00017 2.03022 R16 4.00961 0.00162 0.00000 -0.00350 -0.00350 4.00611 A1 2.07327 -0.00003 0.00000 -0.00140 -0.00140 2.07187 A2 2.08479 0.00027 0.00000 0.00284 0.00284 2.08762 A3 1.99914 -0.00004 0.00000 0.00018 0.00018 1.99932 A4 2.11414 0.00176 0.00000 0.00449 0.00450 2.11864 A5 2.05397 -0.00090 0.00000 -0.00208 -0.00208 2.05190 A6 2.05241 -0.00077 0.00000 -0.00162 -0.00162 2.05079 A7 1.81504 -0.00039 0.00000 -0.00502 -0.00502 1.81002 A8 2.08100 0.00027 0.00000 0.00437 0.00435 2.08535 A9 2.07211 0.00003 0.00000 0.00032 0.00028 2.07239 A10 1.76403 0.00019 0.00000 -0.00187 -0.00186 1.76217 A11 1.61256 -0.00038 0.00000 -0.00470 -0.00471 1.60785 A12 1.99653 0.00000 0.00000 0.00146 0.00144 1.99797 A13 1.81504 -0.00039 0.00000 -0.00502 -0.00502 1.81002 A14 1.61256 -0.00038 0.00000 -0.00470 -0.00471 1.60785 A15 1.76403 0.00019 0.00000 -0.00187 -0.00186 1.76217 A16 2.07211 0.00003 0.00000 0.00032 0.00028 2.07239 A17 2.08100 0.00027 0.00000 0.00437 0.00435 2.08535 A18 1.99653 0.00000 0.00000 0.00146 0.00144 1.99797 A19 2.11414 0.00176 0.00000 0.00449 0.00450 2.11864 A20 2.05241 -0.00077 0.00000 -0.00162 -0.00162 2.05079 A21 2.05397 -0.00090 0.00000 -0.00208 -0.00208 2.05190 A22 2.08479 0.00027 0.00000 0.00284 0.00284 2.08762 A23 2.07327 -0.00003 0.00000 -0.00140 -0.00140 2.07187 A24 1.99914 -0.00004 0.00000 0.00018 0.00018 1.99932 A25 1.81285 -0.00061 0.00000 -0.00331 -0.00331 1.80955 A26 1.59909 -0.00004 0.00000 0.00065 0.00065 1.59974 A27 1.76490 0.00027 0.00000 -0.00051 -0.00051 1.76439 A28 1.81285 -0.00061 0.00000 -0.00331 -0.00331 1.80955 A29 1.76490 0.00027 0.00000 -0.00051 -0.00051 1.76439 A30 1.59909 -0.00004 0.00000 0.00065 0.00065 1.59974 D1 -0.62547 0.00042 0.00000 0.00829 0.00829 -0.61718 D2 2.89796 0.00032 0.00000 0.00635 0.00635 2.90431 D3 3.06225 0.00003 0.00000 0.00502 0.00501 3.06726 D4 0.30249 -0.00007 0.00000 0.00308 0.00307 0.30557 D5 -1.11618 -0.00010 0.00000 -0.00573 -0.00573 -1.12191 D6 -3.06196 -0.00020 0.00000 -0.00202 -0.00201 -3.06397 D7 0.64134 -0.00078 0.00000 -0.01427 -0.01428 0.62707 D8 1.64391 -0.00003 0.00000 -0.00389 -0.00389 1.64001 D9 -0.30188 -0.00012 0.00000 -0.00018 -0.00017 -0.30205 D10 -2.88176 -0.00071 0.00000 -0.01243 -0.01244 -2.89420 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10148 -0.00016 0.00000 -0.00212 -0.00211 2.09936 D13 -2.16712 -0.00023 0.00000 -0.00199 -0.00199 -2.16911 D14 2.16712 0.00023 0.00000 0.00199 0.00199 2.16911 D15 -2.01459 0.00007 0.00000 -0.00013 -0.00012 -2.01471 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10148 0.00016 0.00000 0.00212 0.00211 -2.09936 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01459 -0.00007 0.00000 0.00013 0.00012 2.01471 D20 1.11618 0.00010 0.00000 0.00573 0.00573 1.12191 D21 -1.64391 0.00003 0.00000 0.00389 0.00389 -1.64001 D22 -0.64134 0.00078 0.00000 0.01427 0.01428 -0.62707 D23 2.88176 0.00071 0.00000 0.01243 0.01244 2.89420 D24 3.06196 0.00020 0.00000 0.00202 0.00201 3.06397 D25 0.30188 0.00012 0.00000 0.00018 0.00017 0.30205 D26 -3.06225 -0.00003 0.00000 -0.00502 -0.00501 -3.06726 D27 0.62547 -0.00042 0.00000 -0.00829 -0.00829 0.61718 D28 -0.30249 0.00007 0.00000 -0.00308 -0.00307 -0.30557 D29 -2.89796 -0.00032 0.00000 -0.00635 -0.00635 -2.90431 D30 1.11507 -0.00001 0.00000 0.00660 0.00660 1.12167 D31 -1.64469 -0.00011 0.00000 0.00466 0.00466 -1.64003 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17080 0.00017 0.00000 0.00158 0.00158 2.17238 D34 -2.09815 0.00015 0.00000 0.00185 0.00185 -2.09630 D35 2.09815 -0.00015 0.00000 -0.00185 -0.00185 2.09630 D36 -2.01424 0.00002 0.00000 -0.00027 -0.00027 -2.01451 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17080 -0.00017 0.00000 -0.00158 -0.00158 -2.17238 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01424 -0.00002 0.00000 0.00027 0.00027 2.01451 D41 -1.11507 0.00001 0.00000 -0.00660 -0.00660 -1.12167 D42 1.64469 0.00011 0.00000 -0.00466 -0.00466 1.64003 Item Value Threshold Converged? Maximum Force 0.001949 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.021505 0.001800 NO RMS Displacement 0.004155 0.001200 NO Predicted change in Energy=-4.578637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184803 -0.275741 -1.059971 2 6 0 -0.036222 0.421306 -1.386979 3 6 0 1.217616 -0.061918 -1.059244 4 6 0 1.217616 -0.061918 1.059244 5 6 0 -0.036222 0.421306 1.386979 6 6 0 -1.184803 -0.275741 1.059971 7 1 0 -1.163371 -1.349421 -1.091060 8 1 0 -2.145678 0.157692 -1.266629 9 1 0 -0.129707 1.478287 -1.568943 10 1 0 2.085307 0.537616 -1.263582 11 1 0 1.389451 -1.121894 -1.099054 12 1 0 1.389451 -1.121894 1.099054 13 1 0 2.085307 0.537616 1.263582 14 1 0 -0.129707 1.478287 1.568943 15 1 0 -2.145678 0.157692 1.266629 16 1 0 -1.163371 -1.349421 1.091060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382768 0.000000 3 C 2.411915 1.383121 0.000000 4 C 3.210671 2.790989 2.118488 0.000000 5 C 2.791537 2.773958 2.790989 1.383121 0.000000 6 C 2.119943 2.791537 3.210671 2.411915 1.382768 7 H 1.074345 2.119790 2.706986 3.456959 3.247556 8 H 1.074175 2.129268 3.376830 4.095077 3.400137 9 H 2.109240 1.076596 2.108863 3.330897 3.140609 10 H 3.375889 2.128295 1.074283 2.551049 3.397041 11 H 2.710034 2.120592 1.074551 2.410669 3.254899 12 H 3.464700 3.254899 2.410669 1.074551 2.120592 13 H 4.093174 3.397041 2.551049 1.074283 2.128295 14 H 3.331821 3.140609 3.330897 2.108863 1.076596 15 H 2.554254 3.400137 4.095077 3.376830 2.129268 16 H 2.404201 3.247556 3.456959 2.706986 2.119790 6 7 8 9 10 6 C 0.000000 7 H 2.404201 0.000000 8 H 2.554254 1.807524 0.000000 9 H 3.331821 3.048404 2.428889 0.000000 10 H 4.093174 3.760928 4.248010 2.425777 0.000000 11 H 3.464700 2.562953 3.763317 3.047880 1.807003 12 H 2.710034 3.371241 4.441951 4.023305 2.969889 13 H 3.375889 4.433865 4.944446 3.716766 2.527165 14 H 2.109240 4.017463 3.721368 3.137886 3.716766 15 H 1.074175 2.965639 2.533258 3.721368 4.944446 16 H 1.074345 2.182120 2.965639 4.017463 4.433865 11 12 13 14 15 11 H 0.000000 12 H 2.198108 0.000000 13 H 2.969889 1.807003 0.000000 14 H 4.023305 3.047880 2.425777 0.000000 15 H 4.441951 3.763317 4.248010 2.428889 0.000000 16 H 3.371241 2.562953 3.760928 3.048404 1.807524 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371724 1.161115 1.059971 2 6 0 -0.371724 -0.182430 1.386979 3 6 0 0.691884 -1.003619 1.059244 4 6 0 0.691884 -1.003619 -1.059244 5 6 0 -0.371724 -0.182430 -1.386979 6 6 0 -0.371724 1.161115 -1.059971 7 1 0 0.557272 1.699831 1.091060 8 1 0 -1.240774 1.757686 1.266629 9 1 0 -1.323826 -0.650884 1.568943 10 1 0 0.629518 -2.056443 1.263582 11 1 0 1.687195 -0.600591 1.099054 12 1 0 1.687195 -0.600591 -1.099054 13 1 0 0.629518 -2.056443 -1.263582 14 1 0 -1.323826 -0.650884 -1.568943 15 1 0 -1.240774 1.757686 -1.266629 16 1 0 0.557272 1.699831 -1.091060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366291 3.7971382 2.3960151 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2271816237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602721376 A.U. after 10 cycles Convg = 0.6352D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532661 0.000598521 -0.002046245 2 6 -0.000470314 -0.000826415 -0.000294493 3 6 0.000132721 0.000428966 -0.001211271 4 6 0.000132721 0.000428966 0.001211271 5 6 -0.000470314 -0.000826415 0.000294493 6 6 0.000532661 0.000598521 0.002046245 7 1 0.000056125 -0.000017489 0.000088692 8 1 0.000139238 0.000044509 -0.000198723 9 1 -0.000083154 -0.000142978 0.000510086 10 1 -0.000124531 -0.000086398 -0.000333641 11 1 -0.000182746 0.000001284 0.000579654 12 1 -0.000182746 0.000001284 -0.000579654 13 1 -0.000124531 -0.000086398 0.000333641 14 1 -0.000083154 -0.000142978 -0.000510086 15 1 0.000139238 0.000044509 0.000198723 16 1 0.000056125 -0.000017489 -0.000088692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046245 RMS 0.000589921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001882639 RMS 0.000315341 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- -0.17386 0.00602 0.00856 0.01413 0.01902 Eigenvalues --- 0.02066 0.04174 0.04507 0.05336 0.06174 Eigenvalues --- 0.06252 0.06478 0.06693 0.06757 0.07217 Eigenvalues --- 0.07888 0.08134 0.08193 0.08289 0.08687 Eigenvalues --- 0.09935 0.10303 0.14932 0.14938 0.16009 Eigenvalues --- 0.18415 0.19285 0.29421 0.36026 0.36031 Eigenvalues --- 0.36031 0.36031 0.36055 0.36059 0.36059 Eigenvalues --- 0.36108 0.36367 0.37758 0.38782 0.39343 Eigenvalues --- 0.41497 0.492091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R9 R4 R12 1 0.58766 -0.57422 0.20500 0.20500 -0.17821 R1 D4 D28 D24 D6 1 -0.17821 -0.13986 0.13986 0.10717 -0.10717 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06448 -0.17821 0.00078 -0.17386 2 R2 0.00345 -0.00076 0.00000 0.00602 3 R3 0.00417 -0.00040 -0.00088 0.00856 4 R4 -0.06450 0.20500 0.00000 0.01413 5 R5 0.00000 0.00094 0.00039 0.01902 6 R6 0.57949 -0.57422 0.00000 0.02066 7 R7 -0.00417 0.00208 0.00000 0.04174 8 R8 -0.00346 -0.00045 -0.00002 0.04507 9 R9 -0.06450 0.20500 0.00000 0.05336 10 R10 -0.00346 -0.00045 0.00016 0.06174 11 R11 -0.00417 0.00208 0.00000 0.06252 12 R12 0.06448 -0.17821 0.00000 0.06478 13 R13 0.00000 0.00094 0.00000 0.06693 14 R14 0.00417 -0.00040 0.00010 0.06757 15 R15 0.00345 -0.00076 0.00009 0.07217 16 R16 -0.57967 0.58766 0.00000 0.07888 17 A1 -0.02121 0.03321 0.00002 0.08134 18 A2 -0.04671 0.03844 0.00026 0.08193 19 A3 -0.01879 0.01007 0.00000 0.08289 20 A4 0.00002 0.00733 0.00000 0.08687 21 A5 -0.00984 -0.00231 0.00005 0.09935 22 A6 0.00982 0.00662 0.00011 0.10303 23 A7 -0.10809 0.08677 0.00000 0.14932 24 A8 0.04663 -0.02945 0.00000 0.14938 25 A9 0.02196 -0.02052 0.00000 0.16009 26 A10 -0.04638 -0.00374 -0.00084 0.18415 27 A11 -0.00900 0.01610 0.00000 0.19285 28 A12 0.01917 -0.00331 0.00136 0.29421 29 A13 -0.10809 0.08677 -0.00005 0.36026 30 A14 -0.00900 0.01610 0.00000 0.36031 31 A15 -0.04638 -0.00374 0.00000 0.36031 32 A16 0.02196 -0.02052 -0.00003 0.36031 33 A17 0.04663 -0.02945 -0.00001 0.36055 34 A18 0.01917 -0.00331 0.00000 0.36059 35 A19 0.00002 0.00733 0.00000 0.36059 36 A20 0.00982 0.00662 -0.00012 0.36108 37 A21 -0.00984 -0.00231 0.00000 0.36367 38 A22 -0.04671 0.03844 0.00053 0.37758 39 A23 -0.02121 0.03321 -0.00061 0.38782 40 A24 -0.01879 0.01007 0.00000 0.39343 41 A25 0.10815 -0.10630 0.00000 0.41497 42 A26 0.00906 -0.03614 -0.00197 0.49209 43 A27 0.04617 -0.01226 0.000001000.00000 44 A28 0.10815 -0.10630 0.000001000.00000 45 A29 0.04617 -0.01226 0.000001000.00000 46 A30 0.00906 -0.03614 0.000001000.00000 47 D1 -0.01353 0.06267 0.000001000.00000 48 D2 -0.01559 0.02705 0.000001000.00000 49 D3 0.16597 -0.10424 0.000001000.00000 50 D4 0.16391 -0.13986 0.000001000.00000 51 D5 0.05476 -0.06514 0.000001000.00000 52 D6 0.16590 -0.10717 0.000001000.00000 53 D7 -0.01334 -0.00091 0.000001000.00000 54 D8 0.05273 -0.03140 0.000001000.00000 55 D9 0.16387 -0.07343 0.000001000.00000 56 D10 -0.01537 0.03283 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00019 -0.00048 0.000001000.00000 59 D13 0.01162 -0.00064 0.000001000.00000 60 D14 -0.01162 0.00064 0.000001000.00000 61 D15 -0.01143 0.00016 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00019 0.00048 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01143 -0.00016 0.000001000.00000 66 D20 -0.05476 0.06514 0.000001000.00000 67 D21 -0.05273 0.03140 0.000001000.00000 68 D22 0.01334 0.00091 0.000001000.00000 69 D23 0.01537 -0.03283 0.000001000.00000 70 D24 -0.16590 0.10717 0.000001000.00000 71 D25 -0.16387 0.07343 0.000001000.00000 72 D26 -0.16597 0.10424 0.000001000.00000 73 D27 0.01353 -0.06267 0.000001000.00000 74 D28 -0.16391 0.13986 0.000001000.00000 75 D29 0.01559 -0.02705 0.000001000.00000 76 D30 0.05459 -0.03249 0.000001000.00000 77 D31 0.05253 -0.06811 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01197 -0.00579 0.000001000.00000 80 D34 0.00055 -0.00533 0.000001000.00000 81 D35 -0.00055 0.00533 0.000001000.00000 82 D36 0.01142 -0.00046 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01197 0.00579 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01142 0.00046 0.000001000.00000 87 D41 -0.05459 0.03249 0.000001000.00000 88 D42 -0.05253 0.06811 0.000001000.00000 RFO step: Lambda0=3.457913084D-06 Lambda=-1.19150829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00969954 RMS(Int)= 0.00008444 Iteration 2 RMS(Cart)= 0.00009687 RMS(Int)= 0.00004035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004035 ClnCor: largest displacement from symmetrization is 9.06D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.00098 0.00000 -0.00306 -0.00306 2.61000 R2 2.03022 0.00002 0.00000 0.00030 0.00030 2.03051 R3 2.02990 -0.00007 0.00000 -0.00091 -0.00091 2.02899 R4 2.61372 -0.00026 0.00000 -0.00431 -0.00431 2.60941 R5 2.03447 -0.00022 0.00000 0.00109 0.00109 2.03556 R6 4.00336 0.00102 0.00000 0.03150 0.03149 4.03485 R7 2.03010 -0.00009 0.00000 -0.00127 -0.00127 2.02883 R8 2.03061 -0.00005 0.00000 -0.00055 -0.00055 2.03006 R9 2.61372 -0.00026 0.00000 -0.00431 -0.00431 2.60941 R10 2.03061 -0.00005 0.00000 -0.00055 -0.00055 2.03006 R11 2.03010 -0.00009 0.00000 -0.00127 -0.00127 2.02883 R12 2.61305 -0.00098 0.00000 -0.00306 -0.00306 2.61000 R13 2.03447 -0.00022 0.00000 0.00109 0.00109 2.03556 R14 2.02990 -0.00007 0.00000 -0.00091 -0.00091 2.02899 R15 2.03022 0.00002 0.00000 0.00030 0.00030 2.03051 R16 4.00611 0.00188 0.00000 0.02421 0.02421 4.03032 A1 2.07187 0.00003 0.00000 0.00044 0.00044 2.07231 A2 2.08762 -0.00012 0.00000 0.00173 0.00171 2.08933 A3 1.99932 0.00005 0.00000 0.00297 0.00295 2.00228 A4 2.11864 0.00031 0.00000 -0.00601 -0.00605 2.11258 A5 2.05190 -0.00022 0.00000 0.00323 0.00324 2.05514 A6 2.05079 -0.00013 0.00000 0.00433 0.00435 2.05514 A7 1.81002 0.00006 0.00000 -0.00806 -0.00815 1.80187 A8 2.08535 -0.00009 0.00000 0.00472 0.00465 2.09000 A9 2.07239 0.00005 0.00000 0.00194 0.00181 2.07420 A10 1.76217 0.00025 0.00000 -0.00558 -0.00551 1.75666 A11 1.60785 -0.00041 0.00000 -0.01080 -0.01079 1.59707 A12 1.99797 0.00009 0.00000 0.00623 0.00612 2.00409 A13 1.81002 0.00006 0.00000 -0.00806 -0.00815 1.80187 A14 1.60785 -0.00041 0.00000 -0.01080 -0.01079 1.59707 A15 1.76217 0.00025 0.00000 -0.00558 -0.00551 1.75666 A16 2.07239 0.00005 0.00000 0.00194 0.00181 2.07420 A17 2.08535 -0.00009 0.00000 0.00472 0.00465 2.09000 A18 1.99797 0.00009 0.00000 0.00623 0.00612 2.00409 A19 2.11864 0.00031 0.00000 -0.00601 -0.00605 2.11258 A20 2.05079 -0.00013 0.00000 0.00433 0.00435 2.05514 A21 2.05190 -0.00022 0.00000 0.00323 0.00324 2.05514 A22 2.08762 -0.00012 0.00000 0.00173 0.00171 2.08933 A23 2.07187 0.00003 0.00000 0.00044 0.00044 2.07231 A24 1.99932 0.00005 0.00000 0.00297 0.00295 2.00228 A25 1.80955 -0.00004 0.00000 -0.00675 -0.00684 1.80271 A26 1.59974 -0.00013 0.00000 0.00150 0.00152 1.60126 A27 1.76439 0.00025 0.00000 -0.00414 -0.00410 1.76029 A28 1.80955 -0.00004 0.00000 -0.00675 -0.00684 1.80271 A29 1.76439 0.00025 0.00000 -0.00414 -0.00410 1.76029 A30 1.59974 -0.00013 0.00000 0.00150 0.00152 1.60126 D1 -0.61718 -0.00005 0.00000 0.02133 0.02133 -0.59585 D2 2.90431 0.00008 0.00000 0.01574 0.01577 2.92008 D3 3.06726 0.00000 0.00000 0.01014 0.01010 3.07736 D4 0.30557 0.00014 0.00000 0.00455 0.00454 0.31011 D5 -1.12191 0.00017 0.00000 -0.01857 -0.01854 -1.14045 D6 -3.06397 -0.00014 0.00000 -0.00824 -0.00818 -3.07216 D7 0.62707 -0.00026 0.00000 -0.03562 -0.03564 0.59142 D8 1.64001 0.00002 0.00000 -0.01322 -0.01321 1.62680 D9 -0.30205 -0.00029 0.00000 -0.00289 -0.00285 -0.30490 D10 -2.89420 -0.00041 0.00000 -0.03027 -0.03031 -2.92451 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09936 -0.00006 0.00000 -0.00275 -0.00273 2.09663 D13 -2.16911 -0.00003 0.00000 0.00040 0.00041 -2.16870 D14 2.16911 0.00003 0.00000 -0.00040 -0.00041 2.16870 D15 -2.01471 -0.00004 0.00000 -0.00315 -0.00314 -2.01785 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09936 0.00006 0.00000 0.00275 0.00273 -2.09663 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01471 0.00004 0.00000 0.00315 0.00314 2.01785 D20 1.12191 -0.00017 0.00000 0.01857 0.01854 1.14045 D21 -1.64001 -0.00002 0.00000 0.01322 0.01321 -1.62680 D22 -0.62707 0.00026 0.00000 0.03562 0.03564 -0.59142 D23 2.89420 0.00041 0.00000 0.03027 0.03031 2.92451 D24 3.06397 0.00014 0.00000 0.00824 0.00818 3.07216 D25 0.30205 0.00029 0.00000 0.00289 0.00285 0.30490 D26 -3.06726 0.00000 0.00000 -0.01014 -0.01010 -3.07736 D27 0.61718 0.00005 0.00000 -0.02133 -0.02133 0.59585 D28 -0.30557 -0.00014 0.00000 -0.00455 -0.00454 -0.31011 D29 -2.90431 -0.00008 0.00000 -0.01574 -0.01577 -2.92008 D30 1.12167 -0.00022 0.00000 0.01924 0.01921 1.14088 D31 -1.64003 -0.00009 0.00000 0.01365 0.01365 -1.62637 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17238 -0.00004 0.00000 -0.00260 -0.00258 2.16980 D34 -2.09630 0.00002 0.00000 0.00027 0.00028 -2.09602 D35 2.09630 -0.00002 0.00000 -0.00027 -0.00028 2.09602 D36 -2.01451 -0.00006 0.00000 -0.00287 -0.00287 -2.01737 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17238 0.00004 0.00000 0.00260 0.00258 -2.16980 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01451 0.00006 0.00000 0.00287 0.00287 2.01737 D41 -1.12167 0.00022 0.00000 -0.01924 -0.01921 -1.14088 D42 1.64003 0.00009 0.00000 -0.01365 -0.01365 1.62637 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.034595 0.001800 NO RMS Displacement 0.009710 0.001200 NO Predicted change in Energy=-5.834963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180645 -0.276975 -1.066378 2 6 0 -0.036709 0.428867 -1.383821 3 6 0 1.214222 -0.062948 -1.067576 4 6 0 1.214222 -0.062948 1.067576 5 6 0 -0.036709 0.428867 1.383821 6 6 0 -1.180645 -0.276975 1.066378 7 1 0 -1.150977 -1.350569 -1.099108 8 1 0 -2.143927 0.151986 -1.268616 9 1 0 -0.131456 1.488818 -1.550636 10 1 0 2.086067 0.531331 -1.265979 11 1 0 1.376017 -1.124582 -1.095794 12 1 0 1.376017 -1.124582 1.095794 13 1 0 2.086067 0.531331 1.265979 14 1 0 -0.131456 1.488818 1.550636 15 1 0 -2.143927 0.151986 1.268616 16 1 0 -1.150977 -1.350569 1.099108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381150 0.000000 3 C 2.404413 1.380841 0.000000 4 C 3.214803 2.795721 2.135151 0.000000 5 C 2.794688 2.767642 2.795721 1.380841 0.000000 6 C 2.132755 2.794688 3.214803 2.404413 1.381150 7 H 1.074502 2.118737 2.693163 3.456393 3.251603 8 H 1.073695 2.128451 3.371021 4.096481 3.398891 9 H 2.110291 1.077172 2.110018 3.327741 3.121460 10 H 3.371144 2.128512 1.073613 2.561007 3.396780 11 H 2.693664 2.119424 1.074263 2.415246 3.249229 12 H 3.453975 3.249229 2.415246 1.074263 2.119424 13 H 4.094466 3.396780 2.561007 1.073613 2.128512 14 H 3.326798 3.121460 3.327741 2.110018 1.077172 15 H 2.562053 3.398891 4.096481 3.371021 2.128451 16 H 2.417191 3.251603 3.456393 2.693163 2.118737 6 7 8 9 10 6 C 0.000000 7 H 2.417191 0.000000 8 H 2.562053 1.808965 0.000000 9 H 3.326798 3.050478 2.432425 0.000000 10 H 4.094466 3.748045 4.246971 2.432122 0.000000 11 H 3.453975 2.537081 3.748266 3.051101 1.809746 12 H 2.693664 3.354752 4.428326 4.013219 2.970554 13 H 3.371144 4.428728 4.945799 3.710460 2.531958 14 H 2.110291 4.015306 3.712862 3.101272 3.710460 15 H 1.073695 2.974851 2.537233 3.712862 4.945799 16 H 1.074502 2.198216 2.974851 4.015306 4.428728 11 12 13 14 15 11 H 0.000000 12 H 2.191588 0.000000 13 H 2.970554 1.809746 0.000000 14 H 4.013219 3.051101 2.432122 0.000000 15 H 4.428326 3.748266 4.246971 2.432425 0.000000 16 H 3.354752 2.537081 3.748045 3.050478 1.808965 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180704 1.202239 1.066378 2 6 0 -0.420509 0.000013 1.383821 3 6 0 0.180704 -1.202173 1.067576 4 6 0 0.180704 -1.202173 -1.067576 5 6 0 -0.420509 0.000013 -1.383821 6 6 0 0.180704 1.202239 -1.066378 7 1 0 1.252677 1.268254 1.099108 8 1 0 -0.332300 2.123513 1.268616 9 1 0 -1.484686 0.000034 1.550636 10 1 0 -0.333609 -2.123456 1.265979 11 1 0 1.252526 -1.268825 1.095794 12 1 0 1.252526 -1.268825 -1.095794 13 1 0 -0.333609 -2.123456 -1.265979 14 1 0 -1.484686 0.000034 -1.550636 15 1 0 -0.332300 2.123513 -1.268616 16 1 0 1.252677 1.268254 -1.099108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505132 3.7770980 2.3972073 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2224380040 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602720133 A.U. after 14 cycles Convg = 0.1558D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001417478 0.000545378 0.000206998 2 6 0.000780359 -0.001243902 -0.000942170 3 6 0.000562014 0.001338707 -0.000418038 4 6 0.000562014 0.001338707 0.000418038 5 6 0.000780359 -0.001243902 0.000942170 6 6 -0.001417478 0.000545378 -0.000206998 7 1 -0.000116767 0.000164257 -0.000076887 8 1 -0.000213043 -0.000016383 -0.000180022 9 1 0.000093733 -0.000839466 -0.000029597 10 1 0.000240756 -0.000068896 -0.000385399 11 1 0.000070427 0.000120305 -0.000288964 12 1 0.000070427 0.000120305 0.000288964 13 1 0.000240756 -0.000068896 0.000385399 14 1 0.000093733 -0.000839466 0.000029597 15 1 -0.000213043 -0.000016383 0.000180022 16 1 -0.000116767 0.000164257 0.000076887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417478 RMS 0.000606539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001987451 RMS 0.000520646 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.17483 0.00601 0.01429 0.01472 0.02064 Eigenvalues --- 0.02135 0.04163 0.04428 0.05320 0.06200 Eigenvalues --- 0.06276 0.06465 0.06641 0.06758 0.07236 Eigenvalues --- 0.07894 0.08092 0.08167 0.08272 0.08673 Eigenvalues --- 0.09862 0.10229 0.14945 0.14946 0.15897 Eigenvalues --- 0.18067 0.19180 0.28297 0.36026 0.36031 Eigenvalues --- 0.36031 0.36034 0.36055 0.36059 0.36059 Eigenvalues --- 0.36110 0.36367 0.37766 0.38517 0.39359 Eigenvalues --- 0.41461 0.483041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.59302 -0.56869 -0.20656 -0.20656 0.17831 R1 D28 D4 D26 D3 1 0.17831 -0.13418 0.13418 -0.10894 0.10894 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 0.17831 0.00080 -0.17483 2 R2 0.00346 0.00078 0.00000 0.00601 3 R3 0.00418 0.00030 0.00000 0.01429 4 R4 -0.06460 -0.20656 0.00002 0.01472 5 R5 0.00000 -0.00125 0.00000 0.02064 6 R6 0.57935 0.59302 0.00112 0.02135 7 R7 -0.00416 -0.00246 0.00000 0.04163 8 R8 -0.00345 -0.00010 0.00062 0.04428 9 R9 -0.06460 -0.20656 0.00000 0.05320 10 R10 -0.00345 -0.00010 -0.00016 0.06200 11 R11 -0.00416 -0.00246 0.00000 0.06276 12 R12 0.06470 0.17831 0.00000 0.06465 13 R13 0.00000 -0.00125 0.00000 0.06641 14 R14 0.00418 0.00030 -0.00048 0.06758 15 R15 0.00346 0.00078 0.00024 0.07236 16 R16 -0.57851 -0.56869 0.00000 0.07894 17 A1 -0.02075 -0.03170 0.00046 0.08092 18 A2 -0.04570 -0.03633 -0.00004 0.08167 19 A3 -0.01846 -0.00828 0.00000 0.08272 20 A4 0.00008 -0.00470 0.00000 0.08673 21 A5 -0.01014 0.00247 0.00004 0.09862 22 A6 0.01019 -0.00585 0.00008 0.10229 23 A7 -0.10846 -0.09147 0.00005 0.14945 24 A8 0.04511 0.03089 0.00000 0.14946 25 A9 0.02013 0.02073 0.00000 0.15897 26 A10 -0.04542 0.00243 -0.00054 0.18067 27 A11 -0.00906 -0.02310 0.00000 0.19180 28 A12 0.01800 0.00556 0.00349 0.28297 29 A13 -0.10846 -0.09147 0.00003 0.36026 30 A14 -0.00906 -0.02310 0.00000 0.36031 31 A15 -0.04542 0.00243 0.00000 0.36031 32 A16 0.02013 0.02073 -0.00021 0.36034 33 A17 0.04511 0.03089 -0.00003 0.36055 34 A18 0.01800 0.00556 0.00000 0.36059 35 A19 0.00008 -0.00470 0.00000 0.36059 36 A20 0.01019 -0.00585 0.00032 0.36110 37 A21 -0.01014 0.00247 0.00000 0.36367 38 A22 -0.04570 -0.03633 0.00010 0.37766 39 A23 -0.02075 -0.03170 -0.00276 0.38517 40 A24 -0.01846 -0.00828 0.00000 0.39359 41 A25 0.10779 0.10245 0.00000 0.41461 42 A26 0.00984 0.03442 0.00088 0.48304 43 A27 0.04567 0.01057 0.000001000.00000 44 A28 0.10779 0.10245 0.000001000.00000 45 A29 0.04567 0.01057 0.000001000.00000 46 A30 0.00984 0.03442 0.000001000.00000 47 D1 -0.01279 -0.05032 0.000001000.00000 48 D2 -0.01528 -0.02508 0.000001000.00000 49 D3 0.16709 0.10894 0.000001000.00000 50 D4 0.16461 0.13418 0.000001000.00000 51 D5 0.05490 0.05858 0.000001000.00000 52 D6 0.16616 0.10512 0.000001000.00000 53 D7 -0.01392 -0.01660 0.000001000.00000 54 D8 0.05318 0.03506 0.000001000.00000 55 D9 0.16444 0.08160 0.000001000.00000 56 D10 -0.01565 -0.04012 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00025 -0.00033 0.000001000.00000 59 D13 0.01126 0.00054 0.000001000.00000 60 D14 -0.01126 -0.00054 0.000001000.00000 61 D15 -0.01102 -0.00087 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00025 0.00033 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01102 0.00087 0.000001000.00000 66 D20 -0.05490 -0.05858 0.000001000.00000 67 D21 -0.05318 -0.03506 0.000001000.00000 68 D22 0.01392 0.01660 0.000001000.00000 69 D23 0.01565 0.04012 0.000001000.00000 70 D24 -0.16616 -0.10512 0.000001000.00000 71 D25 -0.16444 -0.08160 0.000001000.00000 72 D26 -0.16709 -0.10894 0.000001000.00000 73 D27 0.01279 0.05032 0.000001000.00000 74 D28 -0.16461 -0.13418 0.000001000.00000 75 D29 0.01528 0.02508 0.000001000.00000 76 D30 0.05620 0.04106 0.000001000.00000 77 D31 0.05372 0.06630 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01117 0.00474 0.000001000.00000 80 D34 0.00021 0.00539 0.000001000.00000 81 D35 -0.00021 -0.00539 0.000001000.00000 82 D36 0.01096 -0.00065 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01117 -0.00474 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01096 0.00065 0.000001000.00000 87 D41 -0.05620 -0.04106 0.000001000.00000 88 D42 -0.05372 -0.06630 0.000001000.00000 RFO step: Lambda0=3.654868447D-06 Lambda=-1.40776522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858142 RMS(Int)= 0.00004045 Iteration 2 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 ClnCor: largest displacement from symmetrization is 8.47D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61000 0.00122 0.00000 0.00146 0.00146 2.61146 R2 2.03051 -0.00016 0.00000 -0.00061 -0.00061 2.02990 R3 2.02899 0.00022 0.00000 0.00053 0.00053 2.02952 R4 2.60941 0.00039 0.00000 0.00175 0.00175 2.61116 R5 2.03556 -0.00083 0.00000 -0.00166 -0.00166 2.03390 R6 4.03485 0.00150 0.00000 0.00935 0.00935 4.04420 R7 2.02883 0.00023 0.00000 0.00061 0.00061 2.02944 R8 2.03006 -0.00010 0.00000 -0.00038 -0.00038 2.02968 R9 2.60941 0.00039 0.00000 0.00175 0.00175 2.61116 R10 2.03006 -0.00010 0.00000 -0.00038 -0.00038 2.02968 R11 2.02883 0.00023 0.00000 0.00061 0.00061 2.02944 R12 2.61000 0.00122 0.00000 0.00146 0.00146 2.61146 R13 2.03556 -0.00083 0.00000 -0.00166 -0.00166 2.03390 R14 2.02899 0.00022 0.00000 0.00053 0.00053 2.02952 R15 2.03051 -0.00016 0.00000 -0.00061 -0.00061 2.02990 R16 4.03032 0.00061 0.00000 0.01074 0.01074 4.04107 A1 2.07231 0.00003 0.00000 0.00185 0.00184 2.07415 A2 2.08933 0.00000 0.00000 0.00048 0.00048 2.08981 A3 2.00228 -0.00007 0.00000 -0.00031 -0.00031 2.00197 A4 2.11258 0.00199 0.00000 0.01046 0.01042 2.12301 A5 2.05514 -0.00099 0.00000 -0.00316 -0.00318 2.05196 A6 2.05514 -0.00101 0.00000 -0.00386 -0.00387 2.05127 A7 1.80187 -0.00026 0.00000 0.00060 0.00057 1.80244 A8 2.09000 0.00002 0.00000 -0.00077 -0.00077 2.08924 A9 2.07420 -0.00005 0.00000 0.00105 0.00105 2.07525 A10 1.75666 0.00060 0.00000 0.00239 0.00240 1.75907 A11 1.59707 -0.00006 0.00000 -0.00082 -0.00082 1.59625 A12 2.00409 -0.00011 0.00000 -0.00140 -0.00140 2.00269 A13 1.80187 -0.00026 0.00000 0.00060 0.00057 1.80244 A14 1.59707 -0.00006 0.00000 -0.00082 -0.00082 1.59625 A15 1.75666 0.00060 0.00000 0.00239 0.00240 1.75907 A16 2.07420 -0.00005 0.00000 0.00105 0.00105 2.07525 A17 2.09000 0.00002 0.00000 -0.00077 -0.00077 2.08924 A18 2.00409 -0.00011 0.00000 -0.00140 -0.00140 2.00269 A19 2.11258 0.00199 0.00000 0.01046 0.01042 2.12301 A20 2.05514 -0.00101 0.00000 -0.00386 -0.00387 2.05127 A21 2.05514 -0.00099 0.00000 -0.00316 -0.00318 2.05196 A22 2.08933 0.00000 0.00000 0.00048 0.00048 2.08981 A23 2.07231 0.00003 0.00000 0.00185 0.00184 2.07415 A24 2.00228 -0.00007 0.00000 -0.00031 -0.00031 2.00197 A25 1.80271 -0.00016 0.00000 0.00035 0.00032 1.80303 A26 1.60126 -0.00019 0.00000 -0.00688 -0.00687 1.59439 A27 1.76029 0.00042 0.00000 0.00227 0.00228 1.76257 A28 1.80271 -0.00016 0.00000 0.00035 0.00032 1.80303 A29 1.76029 0.00042 0.00000 0.00227 0.00228 1.76257 A30 1.60126 -0.00019 0.00000 -0.00688 -0.00687 1.59439 D1 -0.59585 -0.00030 0.00000 0.00072 0.00072 -0.59513 D2 2.92008 -0.00002 0.00000 -0.00858 -0.00858 2.91150 D3 3.07736 -0.00020 0.00000 -0.00334 -0.00334 3.07402 D4 0.31011 0.00008 0.00000 -0.01264 -0.01264 0.29746 D5 -1.14045 0.00066 0.00000 0.00650 0.00651 -1.13394 D6 -3.07216 0.00009 0.00000 0.00347 0.00348 -3.06867 D7 0.59142 0.00042 0.00000 0.00622 0.00622 0.59765 D8 1.62680 0.00039 0.00000 0.01595 0.01595 1.64275 D9 -0.30490 -0.00019 0.00000 0.01292 0.01292 -0.29198 D10 -2.92451 0.00014 0.00000 0.01567 0.01566 -2.90884 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09663 -0.00011 0.00000 0.00096 0.00095 2.09758 D13 -2.16870 -0.00017 0.00000 -0.00037 -0.00037 -2.16908 D14 2.16870 0.00017 0.00000 0.00037 0.00037 2.16908 D15 -2.01785 0.00005 0.00000 0.00133 0.00133 -2.01652 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09663 0.00011 0.00000 -0.00096 -0.00095 -2.09758 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01785 -0.00005 0.00000 -0.00133 -0.00133 2.01652 D20 1.14045 -0.00066 0.00000 -0.00650 -0.00651 1.13394 D21 -1.62680 -0.00039 0.00000 -0.01595 -0.01595 -1.64275 D22 -0.59142 -0.00042 0.00000 -0.00622 -0.00622 -0.59765 D23 2.92451 -0.00014 0.00000 -0.01567 -0.01566 2.90884 D24 3.07216 -0.00009 0.00000 -0.00347 -0.00348 3.06867 D25 0.30490 0.00019 0.00000 -0.01292 -0.01292 0.29198 D26 -3.07736 0.00020 0.00000 0.00334 0.00334 -3.07402 D27 0.59585 0.00030 0.00000 -0.00072 -0.00072 0.59513 D28 -0.31011 -0.00008 0.00000 0.01264 0.01264 -0.29746 D29 -2.92008 0.00002 0.00000 0.00858 0.00858 -2.91150 D30 1.14088 -0.00061 0.00000 -0.00663 -0.00664 1.13424 D31 -1.62637 -0.00033 0.00000 -0.01594 -0.01594 -1.64232 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16980 0.00011 0.00000 0.00161 0.00161 2.17141 D34 -2.09602 0.00005 0.00000 0.00002 0.00002 -2.09600 D35 2.09602 -0.00005 0.00000 -0.00002 -0.00002 2.09600 D36 -2.01737 0.00007 0.00000 0.00159 0.00160 -2.01578 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.16980 -0.00011 0.00000 -0.00161 -0.00161 -2.17141 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01737 -0.00007 0.00000 -0.00159 -0.00160 2.01578 D41 -1.14088 0.00061 0.00000 0.00663 0.00664 -1.13424 D42 1.62637 0.00033 0.00000 0.01594 0.01594 1.64232 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.033323 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-6.882867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185105 -0.276300 -1.069220 2 6 0 -0.036206 0.422686 -1.387276 3 6 0 1.218302 -0.061937 -1.070049 4 6 0 1.218302 -0.061937 1.070049 5 6 0 -0.036206 0.422686 1.387276 6 6 0 -1.185105 -0.276300 1.069220 7 1 0 -1.162162 -1.349934 -1.094559 8 1 0 -2.146204 0.157075 -1.273920 9 1 0 -0.130113 1.479488 -1.568270 10 1 0 2.086685 0.537102 -1.271046 11 1 0 1.387395 -1.122251 -1.097385 12 1 0 1.387395 -1.122251 1.097385 13 1 0 2.086685 0.537102 1.271046 14 1 0 -0.130113 1.479488 1.568270 15 1 0 -2.146204 0.157075 1.273920 16 1 0 -1.162162 -1.349934 1.094559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381922 0.000000 3 C 2.412948 1.381768 0.000000 4 C 3.224716 2.801267 2.140099 0.000000 5 C 2.800523 2.774553 2.801267 1.381768 0.000000 6 C 2.138441 2.800523 3.224716 2.412948 1.381922 7 H 1.074179 2.120293 2.706686 3.465700 3.251071 8 H 1.073977 2.129669 3.377785 4.106344 3.406554 9 H 2.108281 1.076294 2.107709 3.339901 3.140208 10 H 3.377420 2.129147 1.073935 2.567813 3.403885 11 H 2.708170 2.120733 1.074061 2.418808 3.253769 12 H 3.468079 3.253769 2.418808 1.074061 2.120733 13 H 4.104032 3.403885 2.567813 1.073935 2.129147 14 H 3.339484 3.140208 3.339901 2.107709 1.076294 15 H 2.569403 3.406554 4.106344 3.377785 2.129669 16 H 2.415607 3.251071 3.465700 2.706686 2.120293 6 7 8 9 10 6 C 0.000000 7 H 2.415607 0.000000 8 H 2.569403 1.808753 0.000000 9 H 3.339484 3.048796 2.429000 0.000000 10 H 4.104032 3.761258 4.249915 2.427061 0.000000 11 H 3.468079 2.559705 3.762202 3.048543 1.809038 12 H 2.708170 3.369970 4.443657 4.022138 2.975219 13 H 3.377420 4.439820 4.953648 3.723439 2.542092 14 H 2.108281 4.020126 3.727123 3.136539 3.723439 15 H 1.073977 2.974745 2.547841 3.727123 4.953648 16 H 1.074179 2.189118 2.974745 4.020126 4.439820 11 12 13 14 15 11 H 0.000000 12 H 2.194770 0.000000 13 H 2.975219 1.809038 0.000000 14 H 4.022138 3.048543 2.427061 0.000000 15 H 4.443657 3.762202 4.249915 2.429000 0.000000 16 H 3.369970 2.559705 3.761258 3.048796 1.808753 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178872 1.206529 1.069220 2 6 0 -0.415283 0.000076 1.387276 3 6 0 0.178872 -1.206418 1.070049 4 6 0 0.178872 -1.206418 -1.070049 5 6 0 -0.415283 0.000076 -1.387276 6 6 0 0.178872 1.206529 -1.069220 7 1 0 1.250299 1.279057 1.094559 8 1 0 -0.338172 2.125328 1.273920 9 1 0 -1.476250 -0.000273 1.568270 10 1 0 -0.340653 -2.124586 1.271046 11 1 0 1.250016 -1.280646 1.097385 12 1 0 1.250016 -1.280646 -1.097385 13 1 0 -0.340653 -2.124586 -1.271046 14 1 0 -1.476250 -0.000273 -1.568270 15 1 0 -0.338172 2.125328 -1.273920 16 1 0 1.250299 1.279057 -1.094559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325068 3.7641675 2.3826493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8656266373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602786604 A.U. after 11 cycles Convg = 0.3203D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370408 0.000424162 0.000285202 2 6 0.000295312 -0.000967371 -0.001200065 3 6 -0.000637555 0.000661527 0.000143499 4 6 -0.000637555 0.000661527 -0.000143499 5 6 0.000295312 -0.000967371 0.001200065 6 6 0.000370408 0.000424162 -0.000285202 7 1 -0.000008685 -0.000022243 -0.000162116 8 1 0.000137579 0.000041755 -0.000187105 9 1 -0.000060139 0.000038954 0.000428034 10 1 -0.000089166 -0.000081579 -0.000377307 11 1 -0.000007755 -0.000095205 0.000045389 12 1 -0.000007755 -0.000095205 -0.000045389 13 1 -0.000089166 -0.000081579 0.000377307 14 1 -0.000060139 0.000038954 -0.000428034 15 1 0.000137579 0.000041755 0.000187105 16 1 -0.000008685 -0.000022243 0.000162116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200065 RMS 0.000416600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000742822 RMS 0.000204419 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.17523 0.00600 0.01426 0.01666 0.02055 Eigenvalues --- 0.02163 0.04129 0.04391 0.05311 0.06184 Eigenvalues --- 0.06292 0.06455 0.06640 0.06747 0.07226 Eigenvalues --- 0.07883 0.08085 0.08171 0.08282 0.08694 Eigenvalues --- 0.09870 0.10230 0.15013 0.15014 0.15893 Eigenvalues --- 0.18362 0.19242 0.27869 0.36026 0.36031 Eigenvalues --- 0.36031 0.36035 0.36055 0.36059 0.36059 Eigenvalues --- 0.36118 0.36367 0.37810 0.38457 0.39367 Eigenvalues --- 0.41504 0.487491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R9 R4 R12 1 0.60173 -0.56172 -0.20677 -0.20677 0.17845 R1 D4 D28 D26 D3 1 0.17845 0.12621 -0.12621 -0.10787 0.10787 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 0.17845 0.00026 -0.17523 2 R2 0.00346 0.00072 0.00000 0.00600 3 R3 0.00417 0.00038 0.00000 0.01426 4 R4 -0.06453 -0.20677 -0.00009 0.01666 5 R5 0.00000 -0.00165 0.00000 0.02055 6 R6 0.57971 0.60173 0.00005 0.02163 7 R7 -0.00416 -0.00254 0.00000 0.04129 8 R8 -0.00345 -0.00047 -0.00006 0.04391 9 R9 -0.06453 -0.20677 0.00000 0.05311 10 R10 -0.00345 -0.00047 -0.00001 0.06184 11 R11 -0.00416 -0.00254 0.00000 0.06292 12 R12 0.06460 0.17845 0.00000 0.06455 13 R13 0.00000 -0.00165 0.00000 0.06640 14 R14 0.00417 0.00038 -0.00007 0.06747 15 R15 0.00346 0.00072 -0.00005 0.07226 16 R16 -0.57908 -0.56172 0.00000 0.07883 17 A1 -0.02021 -0.03071 0.00005 0.08085 18 A2 -0.04580 -0.03579 0.00003 0.08171 19 A3 -0.01812 -0.00806 0.00000 0.08282 20 A4 0.00007 -0.00096 0.00000 0.08694 21 A5 -0.01003 0.00194 -0.00005 0.09870 22 A6 0.01005 -0.00650 -0.00003 0.10230 23 A7 -0.10842 -0.09211 0.00000 0.15013 24 A8 0.04539 0.03234 -0.00002 0.15014 25 A9 0.02020 0.02121 0.00000 0.15893 26 A10 -0.04594 0.00284 -0.00073 0.18362 27 A11 -0.00857 -0.02807 0.00000 0.19242 28 A12 0.01805 0.00643 0.00065 0.27869 29 A13 -0.10842 -0.09211 0.00008 0.36026 30 A14 -0.00857 -0.02807 0.00000 0.36031 31 A15 -0.04594 0.00284 0.00000 0.36031 32 A16 0.02020 0.02121 0.00009 0.36035 33 A17 0.04539 0.03234 0.00001 0.36055 34 A18 0.01805 0.00643 0.00000 0.36059 35 A19 0.00007 -0.00096 0.00000 0.36059 36 A20 0.01005 -0.00650 -0.00009 0.36118 37 A21 -0.01003 0.00194 0.00000 0.36367 38 A22 -0.04580 -0.03579 -0.00016 0.37810 39 A23 -0.02021 -0.03071 -0.00021 0.38457 40 A24 -0.01812 -0.00806 0.00000 0.39367 41 A25 0.10789 0.10196 0.00000 0.41504 42 A26 0.00920 0.03205 -0.00159 0.48749 43 A27 0.04600 0.01102 0.000001000.00000 44 A28 0.10789 0.10196 0.000001000.00000 45 A29 0.04600 0.01102 0.000001000.00000 46 A30 0.00920 0.03205 0.000001000.00000 47 D1 -0.01330 -0.04937 0.000001000.00000 48 D2 -0.01561 -0.03103 0.000001000.00000 49 D3 0.16675 0.10787 0.000001000.00000 50 D4 0.16445 0.12621 0.000001000.00000 51 D5 0.05421 0.05885 0.000001000.00000 52 D6 0.16594 0.10463 0.000001000.00000 53 D7 -0.01413 -0.02259 0.000001000.00000 54 D8 0.05251 0.04219 0.000001000.00000 55 D9 0.16424 0.08798 0.000001000.00000 56 D10 -0.01582 -0.03924 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00050 -0.00135 0.000001000.00000 59 D13 0.01160 -0.00069 0.000001000.00000 60 D14 -0.01160 0.00069 0.000001000.00000 61 D15 -0.01111 -0.00066 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00050 0.00135 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01111 0.00066 0.000001000.00000 66 D20 -0.05421 -0.05885 0.000001000.00000 67 D21 -0.05251 -0.04219 0.000001000.00000 68 D22 0.01413 0.02259 0.000001000.00000 69 D23 0.01582 0.03924 0.000001000.00000 70 D24 -0.16594 -0.10463 0.000001000.00000 71 D25 -0.16424 -0.08798 0.000001000.00000 72 D26 -0.16675 -0.10787 0.000001000.00000 73 D27 0.01330 0.04937 0.000001000.00000 74 D28 -0.16445 -0.12621 0.000001000.00000 75 D29 0.01561 0.03103 0.000001000.00000 76 D30 0.05525 0.03935 0.000001000.00000 77 D31 0.05294 0.05769 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01171 0.00571 0.000001000.00000 80 D34 0.00067 0.00600 0.000001000.00000 81 D35 -0.00067 -0.00600 0.000001000.00000 82 D36 0.01104 -0.00029 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01171 -0.00571 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01104 0.00029 0.000001000.00000 87 D41 -0.05525 -0.03935 0.000001000.00000 88 D42 -0.05294 -0.05769 0.000001000.00000 RFO step: Lambda0=3.898537749D-07 Lambda=-1.07314126D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124206 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 2.19D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 -0.00056 0.00000 -0.00116 -0.00116 2.61029 R2 2.02990 0.00003 0.00000 0.00007 0.00007 2.02998 R3 2.02952 -0.00007 0.00000 -0.00015 -0.00015 2.02937 R4 2.61116 -0.00074 0.00000 -0.00081 -0.00081 2.61035 R5 2.03390 -0.00003 0.00000 0.00026 0.00026 2.03416 R6 4.04420 0.00060 0.00000 -0.00033 -0.00033 4.04387 R7 2.02944 -0.00005 0.00000 -0.00007 -0.00007 2.02938 R8 2.02968 0.00009 0.00000 0.00029 0.00029 2.02997 R9 2.61116 -0.00074 0.00000 -0.00081 -0.00081 2.61035 R10 2.02968 0.00009 0.00000 0.00029 0.00029 2.02997 R11 2.02944 -0.00005 0.00000 -0.00007 -0.00007 2.02938 R12 2.61146 -0.00056 0.00000 -0.00116 -0.00116 2.61029 R13 2.03390 -0.00003 0.00000 0.00026 0.00026 2.03416 R14 2.02952 -0.00007 0.00000 -0.00015 -0.00015 2.02937 R15 2.02990 0.00003 0.00000 0.00007 0.00007 2.02998 R16 4.04107 0.00043 0.00000 0.00133 0.00133 4.04240 A1 2.07415 -0.00001 0.00000 0.00013 0.00013 2.07428 A2 2.08981 -0.00015 0.00000 -0.00084 -0.00084 2.08897 A3 2.00197 0.00003 0.00000 0.00009 0.00009 2.00206 A4 2.12301 0.00001 0.00000 -0.00043 -0.00043 2.12258 A5 2.05196 -0.00008 0.00000 -0.00014 -0.00014 2.05182 A6 2.05127 -0.00002 0.00000 0.00024 0.00024 2.05151 A7 1.80244 0.00012 0.00000 0.00124 0.00124 1.80368 A8 2.08924 -0.00014 0.00000 -0.00075 -0.00075 2.08848 A9 2.07525 0.00000 0.00000 -0.00009 -0.00009 2.07516 A10 1.75907 0.00027 0.00000 0.00152 0.00152 1.76058 A11 1.59625 -0.00014 0.00000 -0.00066 -0.00066 1.59559 A12 2.00269 0.00002 0.00000 -0.00024 -0.00024 2.00246 A13 1.80244 0.00012 0.00000 0.00124 0.00124 1.80368 A14 1.59625 -0.00014 0.00000 -0.00066 -0.00066 1.59559 A15 1.75907 0.00027 0.00000 0.00152 0.00152 1.76058 A16 2.07525 0.00000 0.00000 -0.00009 -0.00009 2.07516 A17 2.08924 -0.00014 0.00000 -0.00075 -0.00075 2.08848 A18 2.00269 0.00002 0.00000 -0.00024 -0.00024 2.00246 A19 2.12301 0.00001 0.00000 -0.00043 -0.00043 2.12258 A20 2.05127 -0.00002 0.00000 0.00024 0.00024 2.05151 A21 2.05196 -0.00008 0.00000 -0.00014 -0.00014 2.05182 A22 2.08981 -0.00015 0.00000 -0.00084 -0.00084 2.08897 A23 2.07415 -0.00001 0.00000 0.00013 0.00013 2.07428 A24 2.00197 0.00003 0.00000 0.00009 0.00009 2.00206 A25 1.80303 0.00013 0.00000 0.00094 0.00094 1.80397 A26 1.59439 -0.00003 0.00000 -0.00026 -0.00026 1.59413 A27 1.76257 0.00016 0.00000 0.00056 0.00057 1.76313 A28 1.80303 0.00013 0.00000 0.00094 0.00094 1.80397 A29 1.76257 0.00016 0.00000 0.00056 0.00057 1.76313 A30 1.59439 -0.00003 0.00000 -0.00026 -0.00026 1.59413 D1 -0.59513 -0.00031 0.00000 -0.00241 -0.00241 -0.59753 D2 2.91150 -0.00002 0.00000 -0.00146 -0.00146 2.91004 D3 3.07402 -0.00005 0.00000 -0.00114 -0.00114 3.07287 D4 0.29746 0.00024 0.00000 -0.00020 -0.00020 0.29726 D5 -1.13394 0.00027 0.00000 0.00196 0.00196 -1.13198 D6 -3.06867 -0.00008 0.00000 -0.00043 -0.00043 -3.06911 D7 0.59765 0.00017 0.00000 0.00189 0.00189 0.59953 D8 1.64275 -0.00003 0.00000 0.00095 0.00095 1.64370 D9 -0.29198 -0.00037 0.00000 -0.00145 -0.00145 -0.29343 D10 -2.90884 -0.00013 0.00000 0.00087 0.00087 -2.90798 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09758 -0.00002 0.00000 -0.00008 -0.00008 2.09751 D13 -2.16908 0.00000 0.00000 -0.00029 -0.00029 -2.16937 D14 2.16908 0.00000 0.00000 0.00029 0.00029 2.16937 D15 -2.01652 -0.00002 0.00000 0.00021 0.00021 -2.01631 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09758 0.00002 0.00000 0.00008 0.00008 -2.09751 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01652 0.00002 0.00000 -0.00021 -0.00021 2.01631 D20 1.13394 -0.00027 0.00000 -0.00196 -0.00196 1.13198 D21 -1.64275 0.00003 0.00000 -0.00095 -0.00095 -1.64370 D22 -0.59765 -0.00017 0.00000 -0.00189 -0.00189 -0.59953 D23 2.90884 0.00013 0.00000 -0.00087 -0.00087 2.90798 D24 3.06867 0.00008 0.00000 0.00043 0.00043 3.06911 D25 0.29198 0.00037 0.00000 0.00145 0.00145 0.29343 D26 -3.07402 0.00005 0.00000 0.00114 0.00114 -3.07287 D27 0.59513 0.00031 0.00000 0.00241 0.00241 0.59753 D28 -0.29746 -0.00024 0.00000 0.00020 0.00020 -0.29726 D29 -2.91150 0.00002 0.00000 0.00146 0.00146 -2.91004 D30 1.13424 -0.00026 0.00000 -0.00211 -0.00211 1.13213 D31 -1.64232 0.00002 0.00000 -0.00117 -0.00117 -1.64349 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17141 -0.00005 0.00000 -0.00031 -0.00031 2.17109 D34 -2.09600 0.00000 0.00000 -0.00022 -0.00022 -2.09622 D35 2.09600 0.00000 0.00000 0.00022 0.00022 2.09622 D36 -2.01578 -0.00005 0.00000 -0.00010 -0.00010 -2.01588 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17141 0.00005 0.00000 0.00031 0.00031 -2.17109 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01578 0.00005 0.00000 0.00010 0.00010 2.01588 D41 -1.13424 0.00026 0.00000 0.00211 0.00211 -1.13213 D42 1.64232 -0.00002 0.00000 0.00117 0.00117 1.64349 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.005663 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-5.170881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184456 -0.276142 -1.069572 2 6 0 -0.036186 0.422148 -1.388751 3 6 0 1.217743 -0.061724 -1.069962 4 6 0 1.217743 -0.061724 1.069962 5 6 0 -0.036186 0.422148 1.388751 6 6 0 -1.184456 -0.276142 1.069572 7 1 0 -1.161956 -1.349832 -1.094633 8 1 0 -2.145156 0.157644 -1.274852 9 1 0 -0.130366 1.478804 -1.571266 10 1 0 2.085800 0.537189 -1.272551 11 1 0 1.387169 -1.122158 -1.096591 12 1 0 1.387169 -1.122158 1.096591 13 1 0 2.085800 0.537189 1.272551 14 1 0 -0.130366 1.478804 1.571266 15 1 0 -2.145156 0.157644 1.274852 16 1 0 -1.161956 -1.349832 1.094633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381306 0.000000 3 C 2.411749 1.381339 0.000000 4 C 3.223994 2.802096 2.139925 0.000000 5 C 2.801693 2.777502 2.802096 1.381339 0.000000 6 C 2.139144 2.801693 3.223994 2.411749 1.381306 7 H 1.074218 2.119853 2.706067 3.465207 3.251840 8 H 1.073898 2.128542 3.376269 4.105529 3.407712 9 H 2.107757 1.076431 2.107589 3.341663 3.144375 10 H 3.375985 2.128277 1.073900 2.568966 3.405670 11 H 2.707347 2.120420 1.074214 2.418094 3.253883 12 H 3.467169 3.253883 2.418094 1.074214 2.120420 13 H 4.103854 3.405670 2.568966 1.073900 2.128277 14 H 3.341402 3.144375 3.341663 2.107589 1.076431 15 H 2.570494 3.407712 4.105529 3.376269 2.128542 16 H 2.416009 3.251840 3.465207 2.706067 2.119853 6 7 8 9 10 6 C 0.000000 7 H 2.416009 0.000000 8 H 2.570494 1.808769 0.000000 9 H 3.341402 3.048367 2.427490 0.000000 10 H 4.103854 3.760375 4.247946 2.426368 0.000000 11 H 3.467169 2.559273 3.761249 3.048481 1.808999 12 H 2.707347 3.369174 4.442855 4.023106 2.975626 13 H 3.375985 4.439856 4.953212 3.726302 2.545102 14 H 2.107757 4.021490 3.728973 3.142533 3.726302 15 H 1.073898 2.975504 2.549705 3.728973 4.953212 16 H 1.074218 2.189265 2.975504 4.021490 4.439856 11 12 13 14 15 11 H 0.000000 12 H 2.193182 0.000000 13 H 2.975626 1.808999 0.000000 14 H 4.023106 3.048481 2.426368 0.000000 15 H 4.442855 3.761249 4.247946 2.427490 0.000000 16 H 3.369174 2.559273 3.760375 3.048367 1.808769 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178653 1.205901 1.069572 2 6 0 -0.414785 0.000097 1.388751 3 6 0 0.178653 -1.205848 1.069962 4 6 0 0.178653 -1.205848 -1.069962 5 6 0 -0.414785 0.000097 -1.388751 6 6 0 0.178653 1.205901 -1.069572 7 1 0 1.250091 1.278947 1.094633 8 1 0 -0.338827 2.124231 1.274852 9 1 0 -1.475630 -0.000039 1.571266 10 1 0 -0.340712 -2.123714 1.272551 11 1 0 1.249951 -1.280324 1.096591 12 1 0 1.249951 -1.280324 -1.096591 13 1 0 -0.340712 -2.123714 -1.272551 14 1 0 -1.475630 -0.000039 -1.571266 15 1 0 -0.338827 2.124231 -1.274852 16 1 0 1.250091 1.278947 -1.094633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368302 3.7607404 2.3820695 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8763482190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602793417 A.U. after 10 cycles Convg = 0.2619D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149557 0.000147372 0.000170833 2 6 0.000176303 -0.000415442 -0.000912839 3 6 0.000015158 0.000386785 0.000187665 4 6 0.000015158 0.000386785 -0.000187665 5 6 0.000176303 -0.000415442 0.000912839 6 6 -0.000149557 0.000147372 -0.000170833 7 1 -0.000019870 0.000009229 -0.000080336 8 1 0.000011135 -0.000006793 -0.000138700 9 1 -0.000016573 -0.000045601 0.000430888 10 1 0.000008759 -0.000092265 -0.000286378 11 1 -0.000025355 0.000016715 0.000041212 12 1 -0.000025355 0.000016715 -0.000041212 13 1 0.000008759 -0.000092265 0.000286378 14 1 -0.000016573 -0.000045601 -0.000430888 15 1 0.000011135 -0.000006793 0.000138700 16 1 -0.000019870 0.000009229 0.000080336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912839 RMS 0.000258429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322252 RMS 0.000106871 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.17199 0.00600 0.01173 0.01425 0.02056 Eigenvalues --- 0.03727 0.04131 0.04376 0.05310 0.06178 Eigenvalues --- 0.06293 0.06423 0.06458 0.06643 0.07308 Eigenvalues --- 0.07879 0.07939 0.08176 0.08286 0.08699 Eigenvalues --- 0.09828 0.10239 0.13730 0.15008 0.15020 Eigenvalues --- 0.15908 0.19247 0.24440 0.36029 0.36031 Eigenvalues --- 0.36031 0.36050 0.36058 0.36059 0.36059 Eigenvalues --- 0.36127 0.36367 0.37529 0.37959 0.39374 Eigenvalues --- 0.41506 0.490031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.59630 -0.56855 -0.20792 -0.20792 0.17609 R12 D28 D4 A28 A25 1 0.17609 -0.11474 0.11474 0.10923 0.10923 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 0.17609 0.00011 -0.17199 2 R2 0.00346 0.00110 0.00000 0.00600 3 R3 0.00417 0.00003 -0.00028 0.01173 4 R4 -0.06454 -0.20792 0.00000 0.01425 5 R5 0.00000 0.00054 0.00000 0.02056 6 R6 0.57957 0.59630 -0.00021 0.03727 7 R7 -0.00416 -0.00269 0.00000 0.04131 8 R8 -0.00345 0.00056 0.00000 0.04376 9 R9 -0.06454 -0.20792 0.00000 0.05310 10 R10 -0.00345 0.00056 -0.00001 0.06178 11 R11 -0.00416 -0.00269 0.00000 0.06293 12 R12 0.06458 0.17609 0.00018 0.06423 13 R13 0.00000 0.00054 0.00000 0.06458 14 R14 0.00417 0.00003 0.00000 0.06643 15 R15 0.00346 0.00110 0.00002 0.07308 16 R16 -0.57924 -0.56855 0.00000 0.07879 17 A1 -0.02027 -0.02990 0.00012 0.07939 18 A2 -0.04593 -0.03996 0.00001 0.08176 19 A3 -0.01817 -0.00827 0.00000 0.08286 20 A4 0.00004 -0.00468 0.00000 0.08699 21 A5 -0.01001 0.00294 -0.00008 0.09828 22 A6 0.01002 -0.00314 -0.00002 0.10239 23 A7 -0.10835 -0.08518 0.00062 0.13730 24 A8 0.04563 0.03088 0.00000 0.15008 25 A9 0.02029 0.02069 -0.00002 0.15020 26 A10 -0.04599 0.00974 0.00000 0.15908 27 A11 -0.00868 -0.03484 0.00000 0.19247 28 A12 0.01812 0.00478 0.00057 0.24440 29 A13 -0.10835 -0.08518 0.00000 0.36029 30 A14 -0.00868 -0.03484 0.00000 0.36031 31 A15 -0.04599 0.00974 0.00000 0.36031 32 A16 0.02029 0.02069 -0.00001 0.36050 33 A17 0.04563 0.03088 -0.00002 0.36058 34 A18 0.01812 0.00478 0.00000 0.36059 35 A19 0.00004 -0.00468 0.00000 0.36059 36 A20 0.01002 -0.00314 0.00000 0.36127 37 A21 -0.01001 0.00294 0.00000 0.36367 38 A22 -0.04593 -0.03996 -0.00027 0.37529 39 A23 -0.02027 -0.02990 -0.00018 0.37959 40 A24 -0.01817 -0.00827 0.00000 0.39374 41 A25 0.10804 0.10923 0.00000 0.41506 42 A26 0.00907 0.03061 0.00002 0.49003 43 A27 0.04603 0.01180 0.000001000.00000 44 A28 0.10804 0.10923 0.000001000.00000 45 A29 0.04603 0.01180 0.000001000.00000 46 A30 0.00907 0.03061 0.000001000.00000 47 D1 -0.01347 -0.06501 0.000001000.00000 48 D2 -0.01567 -0.04943 0.000001000.00000 49 D3 0.16653 0.09916 0.000001000.00000 50 D4 0.16433 0.11474 0.000001000.00000 51 D5 0.05443 0.07171 0.000001000.00000 52 D6 0.16603 0.10471 0.000001000.00000 53 D7 -0.01395 -0.01379 0.000001000.00000 54 D8 0.05262 0.05735 0.000001000.00000 55 D9 0.16422 0.09034 0.000001000.00000 56 D10 -0.01575 -0.02816 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00057 -0.00272 0.000001000.00000 59 D13 0.01172 -0.00448 0.000001000.00000 60 D14 -0.01172 0.00448 0.000001000.00000 61 D15 -0.01115 0.00176 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00057 0.00272 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01115 -0.00176 0.000001000.00000 66 D20 -0.05443 -0.07171 0.000001000.00000 67 D21 -0.05262 -0.05735 0.000001000.00000 68 D22 0.01395 0.01379 0.000001000.00000 69 D23 0.01575 0.02816 0.000001000.00000 70 D24 -0.16603 -0.10471 0.000001000.00000 71 D25 -0.16422 -0.09034 0.000001000.00000 72 D26 -0.16653 -0.09916 0.000001000.00000 73 D27 0.01347 0.06501 0.000001000.00000 74 D28 -0.16433 -0.11474 0.000001000.00000 75 D29 0.01567 0.04943 0.000001000.00000 76 D30 0.05502 0.02662 0.000001000.00000 77 D31 0.05282 0.04220 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01182 0.00445 0.000001000.00000 80 D34 0.00070 0.00432 0.000001000.00000 81 D35 -0.00070 -0.00432 0.000001000.00000 82 D36 0.01112 0.00014 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01182 -0.00445 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01112 -0.00014 0.000001000.00000 87 D41 -0.05502 -0.02662 0.000001000.00000 88 D42 -0.05282 -0.04220 0.000001000.00000 RFO step: Lambda0=6.765135466D-08 Lambda=-1.31373528D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193709 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 ClnCor: largest displacement from symmetrization is 7.30D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 0.00011 0.00000 0.00137 0.00137 2.61166 R2 2.02998 -0.00001 0.00000 0.00002 0.00002 2.03000 R3 2.02937 0.00001 0.00000 0.00018 0.00018 2.02955 R4 2.61035 -0.00005 0.00000 0.00111 0.00111 2.61146 R5 2.03416 -0.00012 0.00000 0.00002 0.00002 2.03418 R6 4.04387 0.00032 0.00000 -0.00513 -0.00513 4.03874 R7 2.02938 0.00001 0.00000 0.00020 0.00020 2.02958 R8 2.02997 -0.00002 0.00000 0.00002 0.00002 2.02999 R9 2.61035 -0.00005 0.00000 0.00111 0.00111 2.61146 R10 2.02997 -0.00002 0.00000 0.00002 0.00002 2.02999 R11 2.02938 0.00001 0.00000 0.00020 0.00020 2.02958 R12 2.61029 0.00011 0.00000 0.00137 0.00137 2.61166 R13 2.03416 -0.00012 0.00000 0.00002 0.00002 2.03418 R14 2.02937 0.00001 0.00000 0.00018 0.00018 2.02955 R15 2.02998 -0.00001 0.00000 0.00002 0.00002 2.03000 R16 4.04240 0.00027 0.00000 -0.00407 -0.00407 4.03832 A1 2.07428 0.00000 0.00000 0.00017 0.00016 2.07444 A2 2.08897 -0.00005 0.00000 -0.00143 -0.00143 2.08754 A3 2.00206 -0.00001 0.00000 -0.00097 -0.00097 2.00108 A4 2.12258 0.00026 0.00000 0.00086 0.00086 2.12344 A5 2.05182 -0.00016 0.00000 -0.00142 -0.00142 2.05040 A6 2.05151 -0.00016 0.00000 -0.00131 -0.00132 2.05019 A7 1.80368 0.00000 0.00000 0.00240 0.00239 1.80607 A8 2.08848 -0.00004 0.00000 -0.00078 -0.00079 2.08769 A9 2.07516 -0.00002 0.00000 -0.00108 -0.00109 2.07407 A10 1.76058 0.00019 0.00000 0.00412 0.00412 1.76470 A11 1.59559 -0.00005 0.00000 0.00060 0.00060 1.59619 A12 2.00246 -0.00001 0.00000 -0.00184 -0.00185 2.00061 A13 1.80368 0.00000 0.00000 0.00240 0.00239 1.80607 A14 1.59559 -0.00005 0.00000 0.00060 0.00060 1.59619 A15 1.76058 0.00019 0.00000 0.00412 0.00412 1.76470 A16 2.07516 -0.00002 0.00000 -0.00108 -0.00109 2.07407 A17 2.08848 -0.00004 0.00000 -0.00078 -0.00079 2.08769 A18 2.00246 -0.00001 0.00000 -0.00184 -0.00185 2.00061 A19 2.12258 0.00026 0.00000 0.00086 0.00086 2.12344 A20 2.05151 -0.00016 0.00000 -0.00131 -0.00132 2.05019 A21 2.05182 -0.00016 0.00000 -0.00142 -0.00142 2.05040 A22 2.08897 -0.00005 0.00000 -0.00143 -0.00143 2.08754 A23 2.07428 0.00000 0.00000 0.00017 0.00016 2.07444 A24 2.00206 -0.00001 0.00000 -0.00097 -0.00097 2.00108 A25 1.80397 0.00000 0.00000 0.00217 0.00216 1.80613 A26 1.59413 0.00002 0.00000 0.00118 0.00118 1.59531 A27 1.76313 0.00011 0.00000 0.00105 0.00105 1.76419 A28 1.80397 0.00000 0.00000 0.00217 0.00216 1.80613 A29 1.76313 0.00011 0.00000 0.00105 0.00105 1.76419 A30 1.59413 0.00002 0.00000 0.00118 0.00118 1.59531 D1 -0.59753 -0.00016 0.00000 -0.00805 -0.00804 -0.60558 D2 2.91004 0.00004 0.00000 -0.00201 -0.00201 2.90803 D3 3.07287 -0.00003 0.00000 -0.00314 -0.00315 3.06973 D4 0.29726 0.00017 0.00000 0.00289 0.00289 0.30015 D5 -1.13198 0.00014 0.00000 0.00518 0.00518 -1.12680 D6 -3.06911 -0.00008 0.00000 -0.00126 -0.00126 -3.07036 D7 0.59953 0.00008 0.00000 0.00697 0.00696 0.60649 D8 1.64370 -0.00006 0.00000 -0.00087 -0.00087 1.64282 D9 -0.29343 -0.00028 0.00000 -0.00732 -0.00731 -0.30074 D10 -2.90798 -0.00012 0.00000 0.00091 0.00091 -2.90707 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09751 -0.00003 0.00000 -0.00056 -0.00056 2.09695 D13 -2.16937 -0.00003 0.00000 -0.00181 -0.00182 -2.17119 D14 2.16937 0.00003 0.00000 0.00181 0.00182 2.17119 D15 -2.01631 0.00000 0.00000 0.00126 0.00126 -2.01505 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09751 0.00003 0.00000 0.00056 0.00056 -2.09695 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01631 0.00000 0.00000 -0.00126 -0.00126 2.01505 D20 1.13198 -0.00014 0.00000 -0.00518 -0.00518 1.12680 D21 -1.64370 0.00006 0.00000 0.00087 0.00087 -1.64282 D22 -0.59953 -0.00008 0.00000 -0.00697 -0.00696 -0.60649 D23 2.90798 0.00012 0.00000 -0.00091 -0.00091 2.90707 D24 3.06911 0.00008 0.00000 0.00126 0.00126 3.07036 D25 0.29343 0.00028 0.00000 0.00732 0.00731 0.30074 D26 -3.07287 0.00003 0.00000 0.00314 0.00315 -3.06973 D27 0.59753 0.00016 0.00000 0.00805 0.00804 0.60558 D28 -0.29726 -0.00017 0.00000 -0.00289 -0.00289 -0.30015 D29 -2.91004 -0.00004 0.00000 0.00201 0.00201 -2.90803 D30 1.13213 -0.00014 0.00000 -0.00530 -0.00530 1.12683 D31 -1.64349 0.00006 0.00000 0.00074 0.00074 -1.64275 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17109 -0.00001 0.00000 -0.00027 -0.00027 2.17083 D34 -2.09622 0.00000 0.00000 -0.00087 -0.00087 -2.09709 D35 2.09622 0.00000 0.00000 0.00087 0.00087 2.09709 D36 -2.01588 -0.00001 0.00000 0.00060 0.00060 -2.01527 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17109 0.00001 0.00000 0.00027 0.00027 -2.17083 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01588 0.00001 0.00000 -0.00060 -0.00060 2.01527 D41 -1.13213 0.00014 0.00000 0.00530 0.00530 -1.12683 D42 1.64349 -0.00006 0.00000 -0.00074 -0.00074 1.64275 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.005688 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-6.539707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185152 -0.276310 -1.068494 2 6 0 -0.035983 0.420519 -1.390745 3 6 0 1.218683 -0.060889 -1.068606 4 6 0 1.218683 -0.060889 1.068606 5 6 0 -0.035983 0.420519 1.390745 6 6 0 -1.185152 -0.276310 1.068494 7 1 0 -1.164959 -1.350029 -1.094823 8 1 0 -2.145070 0.158909 -1.274904 9 1 0 -0.130546 1.477139 -1.573324 10 1 0 2.086078 0.537679 -1.275561 11 1 0 1.389540 -1.121090 -1.095879 12 1 0 1.389540 -1.121090 1.095879 13 1 0 2.086078 0.537679 1.275561 14 1 0 -0.130546 1.477139 1.573324 15 1 0 -2.145070 0.158909 1.274904 16 1 0 -1.164959 -1.350028 1.094823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382030 0.000000 3 C 2.413469 1.381924 0.000000 4 C 3.223667 2.802561 2.137211 0.000000 5 C 2.802502 2.781489 2.802561 1.381924 0.000000 6 C 2.136988 2.802502 3.223667 2.413469 1.382030 7 H 1.074231 2.120612 2.710040 3.467572 3.253840 8 H 1.073994 2.128405 3.377233 4.105507 3.409160 9 H 2.107518 1.076440 2.107294 3.341518 3.148189 10 H 3.377336 2.128412 1.074006 2.570170 3.409700 11 H 2.709878 2.120288 1.074226 2.416239 3.254531 12 H 3.468026 3.254531 2.416239 1.074226 2.120288 13 H 4.105864 3.409700 2.570170 1.074006 2.128412 14 H 3.341554 3.148189 3.341518 2.107294 1.076440 15 H 2.569508 3.409160 4.105507 3.377233 2.128405 16 H 2.415206 3.253840 3.467572 2.710040 2.120612 6 7 8 9 10 6 C 0.000000 7 H 2.415206 0.000000 8 H 2.569508 1.808297 0.000000 9 H 3.341554 3.048253 2.425921 0.000000 10 H 4.105864 3.763688 4.248068 2.425834 0.000000 11 H 3.468026 2.564737 3.763497 3.047853 1.808028 12 H 2.709878 3.372988 4.444376 4.023195 2.976644 13 H 3.377336 4.444255 4.954892 3.729900 2.551122 14 H 2.107518 4.022673 3.729402 3.146648 3.729900 15 H 1.073994 2.975419 2.549809 3.729402 4.954892 16 H 1.074231 2.189646 2.975419 4.022673 4.444255 11 12 13 14 15 11 H 0.000000 12 H 2.191758 0.000000 13 H 2.976644 1.808028 0.000000 14 H 4.023195 3.047853 2.425834 0.000000 15 H 4.444376 3.763497 4.248068 2.425921 0.000000 16 H 3.372988 2.564737 3.763688 3.048253 1.808297 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178115 1.206751 1.068494 2 6 0 -0.413361 -0.000029 1.390745 3 6 0 0.178115 -1.206718 1.068606 4 6 0 0.178115 -1.206718 -1.068606 5 6 0 -0.413361 -0.000029 -1.390745 6 6 0 0.178115 1.206751 -1.068494 7 1 0 1.249350 1.282476 1.094823 8 1 0 -0.341048 2.123990 1.274904 9 1 0 -1.474204 -0.000155 1.573324 10 1 0 -0.340643 -2.124077 1.275561 11 1 0 1.249334 -1.282261 1.095879 12 1 0 1.249334 -1.282261 -1.095879 13 1 0 -0.340643 -2.124077 -1.275561 14 1 0 -1.474204 -0.000155 -1.573324 15 1 0 -0.341048 2.123990 -1.274904 16 1 0 1.249350 1.282476 -1.094823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5336144 3.7611690 2.3802368 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8270821644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602797118 A.U. after 10 cycles Convg = 0.2772D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297437 0.000252539 -0.000268234 2 6 -0.000058495 -0.000255209 0.000046334 3 6 -0.000209095 0.000079899 -0.000300710 4 6 -0.000209095 0.000079899 0.000300710 5 6 -0.000058495 -0.000255209 -0.000046334 6 6 0.000297437 0.000252539 0.000268234 7 1 0.000065457 -0.000007660 0.000043690 8 1 0.000028470 -0.000015108 -0.000079578 9 1 -0.000024388 -0.000023132 0.000284874 10 1 -0.000045136 0.000020894 -0.000035761 11 1 -0.000054250 -0.000052223 0.000144251 12 1 -0.000054250 -0.000052223 -0.000144251 13 1 -0.000045136 0.000020894 0.000035761 14 1 -0.000024388 -0.000023132 -0.000284874 15 1 0.000028470 -0.000015108 0.000079578 16 1 0.000065457 -0.000007660 -0.000043690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300710 RMS 0.000152966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000481604 RMS 0.000099678 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.17219 0.00599 0.01420 0.01631 0.02060 Eigenvalues --- 0.02602 0.03743 0.04135 0.05313 0.06127 Eigenvalues --- 0.06289 0.06464 0.06467 0.06657 0.07249 Eigenvalues --- 0.07873 0.07880 0.08177 0.08291 0.08706 Eigenvalues --- 0.09705 0.10224 0.11138 0.14983 0.14992 Eigenvalues --- 0.15942 0.19275 0.22460 0.36029 0.36031 Eigenvalues --- 0.36031 0.36050 0.36057 0.36059 0.36059 Eigenvalues --- 0.36129 0.36367 0.37121 0.37842 0.39378 Eigenvalues --- 0.41516 0.490401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.60681 -0.56088 -0.20699 -0.20699 0.17841 R12 D28 D4 A28 A25 1 0.17841 -0.12020 0.12020 0.10542 0.10542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06451 0.17841 -0.00006 -0.17219 2 R2 0.00345 0.00111 0.00000 0.00599 3 R3 0.00417 0.00009 0.00000 0.01420 4 R4 -0.06453 -0.20699 0.00018 0.01631 5 R5 0.00000 0.00070 0.00000 0.02060 6 R6 0.57950 0.60681 -0.00025 0.02602 7 R7 -0.00417 -0.00280 0.00002 0.03743 8 R8 -0.00346 0.00013 0.00000 0.04135 9 R9 -0.06453 -0.20699 0.00000 0.05313 10 R10 -0.00346 0.00013 0.00003 0.06127 11 R11 -0.00417 -0.00280 0.00000 0.06289 12 R12 0.06451 0.17841 -0.00013 0.06464 13 R13 0.00000 0.00070 0.00000 0.06467 14 R14 0.00417 0.00009 0.00000 0.06657 15 R15 0.00345 0.00111 -0.00001 0.07249 16 R16 -0.57966 -0.56088 0.00000 0.07873 17 A1 -0.02057 -0.02942 0.00004 0.07880 18 A2 -0.04625 -0.03900 0.00005 0.08177 19 A3 -0.01837 -0.00778 0.00000 0.08291 20 A4 -0.00001 -0.00440 0.00000 0.08706 21 A5 -0.00988 0.00206 -0.00009 0.09705 22 A6 0.00989 -0.00366 0.00009 0.10224 23 A7 -0.10815 -0.08909 0.00005 0.11138 24 A8 0.04629 0.03414 0.00000 0.14983 25 A9 0.02066 0.02017 -0.00004 0.14992 26 A10 -0.04616 0.01065 0.00000 0.15942 27 A11 -0.00885 -0.03766 0.00000 0.19275 28 A12 0.01844 0.00579 0.00018 0.22460 29 A13 -0.10815 -0.08909 -0.00002 0.36029 30 A14 -0.00885 -0.03766 0.00000 0.36031 31 A15 -0.04616 0.01065 0.00000 0.36031 32 A16 0.02066 0.02017 0.00004 0.36050 33 A17 0.04629 0.03414 0.00002 0.36057 34 A18 0.01844 0.00579 0.00000 0.36059 35 A19 -0.00001 -0.00440 0.00000 0.36059 36 A20 0.00989 -0.00366 -0.00001 0.36129 37 A21 -0.00988 0.00206 0.00000 0.36367 38 A22 -0.04625 -0.03900 -0.00012 0.37121 39 A23 -0.02057 -0.02942 0.00012 0.37842 40 A24 -0.01837 -0.00778 0.00000 0.39378 41 A25 0.10822 0.10542 0.00000 0.41516 42 A26 0.00877 0.03201 -0.00082 0.49040 43 A27 0.04624 0.00928 0.000001000.00000 44 A28 0.10822 0.10542 0.000001000.00000 45 A29 0.04624 0.00928 0.000001000.00000 46 A30 0.00877 0.03201 0.000001000.00000 47 D1 -0.01378 -0.05691 0.000001000.00000 48 D2 -0.01579 -0.03811 0.000001000.00000 49 D3 0.16605 0.10139 0.000001000.00000 50 D4 0.16404 0.12020 0.000001000.00000 51 D5 0.05460 0.06370 0.000001000.00000 52 D6 0.16608 0.09677 0.000001000.00000 53 D7 -0.01362 -0.02757 0.000001000.00000 54 D8 0.05261 0.04606 0.000001000.00000 55 D9 0.16408 0.07913 0.000001000.00000 56 D10 -0.01562 -0.04521 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00071 -0.00499 0.000001000.00000 59 D13 0.01199 -0.00640 0.000001000.00000 60 D14 -0.01199 0.00640 0.000001000.00000 61 D15 -0.01128 0.00141 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00071 0.00499 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01128 -0.00141 0.000001000.00000 66 D20 -0.05460 -0.06370 0.000001000.00000 67 D21 -0.05261 -0.04606 0.000001000.00000 68 D22 0.01362 0.02757 0.000001000.00000 69 D23 0.01562 0.04521 0.000001000.00000 70 D24 -0.16608 -0.09677 0.000001000.00000 71 D25 -0.16408 -0.07913 0.000001000.00000 72 D26 -0.16605 -0.10139 0.000001000.00000 73 D27 0.01378 0.05691 0.000001000.00000 74 D28 -0.16404 -0.12020 0.000001000.00000 75 D29 0.01579 0.03811 0.000001000.00000 76 D30 0.05445 0.03435 0.000001000.00000 77 D31 0.05244 0.05315 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01201 0.00320 0.000001000.00000 80 D34 0.00073 0.00365 0.000001000.00000 81 D35 -0.00073 -0.00365 0.000001000.00000 82 D36 0.01128 -0.00045 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01201 -0.00320 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01128 0.00045 0.000001000.00000 87 D41 -0.05445 -0.03435 0.000001000.00000 88 D42 -0.05244 -0.05315 0.000001000.00000 RFO step: Lambda0=2.152786335D-08 Lambda=-6.42630149D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125543 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 5.72D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61166 -0.00048 0.00000 -0.00074 -0.00074 2.61092 R2 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R3 2.02955 -0.00002 0.00000 -0.00008 -0.00008 2.02948 R4 2.61146 -0.00033 0.00000 -0.00073 -0.00073 2.61072 R5 2.03418 -0.00007 0.00000 -0.00007 -0.00007 2.03411 R6 4.03874 0.00003 0.00000 0.00400 0.00400 4.04275 R7 2.02958 -0.00002 0.00000 -0.00010 -0.00010 2.02948 R8 2.02999 0.00004 0.00000 0.00001 0.00001 2.03001 R9 2.61146 -0.00033 0.00000 -0.00073 -0.00073 2.61072 R10 2.02999 0.00004 0.00000 0.00001 0.00001 2.03001 R11 2.02958 -0.00002 0.00000 -0.00010 -0.00010 2.02948 R12 2.61166 -0.00048 0.00000 -0.00074 -0.00074 2.61092 R13 2.03418 -0.00007 0.00000 -0.00007 -0.00007 2.03411 R14 2.02955 -0.00002 0.00000 -0.00008 -0.00008 2.02948 R15 2.03000 0.00001 0.00000 -0.00001 -0.00001 2.02999 R16 4.03832 0.00013 0.00000 0.00359 0.00359 4.04192 A1 2.07444 -0.00003 0.00000 0.00010 0.00009 2.07454 A2 2.08754 0.00000 0.00000 0.00042 0.00042 2.08796 A3 2.00108 0.00002 0.00000 0.00056 0.00056 2.00164 A4 2.12344 0.00001 0.00000 -0.00001 -0.00001 2.12342 A5 2.05040 -0.00003 0.00000 -0.00003 -0.00003 2.05037 A6 2.05019 0.00001 0.00000 0.00024 0.00024 2.05043 A7 1.80607 -0.00003 0.00000 -0.00130 -0.00130 1.80477 A8 2.08769 -0.00002 0.00000 0.00053 0.00052 2.08822 A9 2.07407 0.00001 0.00000 0.00024 0.00024 2.07431 A10 1.76470 0.00000 0.00000 -0.00045 -0.00045 1.76426 A11 1.59619 -0.00003 0.00000 -0.00110 -0.00110 1.59509 A12 2.00061 0.00004 0.00000 0.00071 0.00071 2.00132 A13 1.80607 -0.00003 0.00000 -0.00130 -0.00130 1.80477 A14 1.59619 -0.00003 0.00000 -0.00110 -0.00110 1.59509 A15 1.76470 0.00000 0.00000 -0.00045 -0.00045 1.76426 A16 2.07407 0.00001 0.00000 0.00024 0.00024 2.07431 A17 2.08769 -0.00002 0.00000 0.00053 0.00052 2.08822 A18 2.00061 0.00004 0.00000 0.00071 0.00071 2.00132 A19 2.12344 0.00001 0.00000 -0.00001 -0.00001 2.12342 A20 2.05019 0.00001 0.00000 0.00024 0.00024 2.05043 A21 2.05040 -0.00003 0.00000 -0.00003 -0.00003 2.05037 A22 2.08754 0.00000 0.00000 0.00042 0.00042 2.08796 A23 2.07444 -0.00003 0.00000 0.00010 0.00009 2.07454 A24 2.00108 0.00002 0.00000 0.00056 0.00056 2.00164 A25 1.80613 -0.00003 0.00000 -0.00122 -0.00122 1.80492 A26 1.59531 0.00003 0.00000 -0.00026 -0.00026 1.59505 A27 1.76419 0.00002 0.00000 -0.00055 -0.00055 1.76364 A28 1.80613 -0.00003 0.00000 -0.00122 -0.00122 1.80492 A29 1.76419 0.00002 0.00000 -0.00055 -0.00055 1.76364 A30 1.59531 0.00003 0.00000 -0.00026 -0.00026 1.59505 D1 -0.60558 0.00004 0.00000 0.00368 0.00368 -0.60190 D2 2.90803 0.00007 0.00000 0.00302 0.00302 2.91104 D3 3.06973 0.00006 0.00000 0.00132 0.00132 3.07105 D4 0.30015 0.00008 0.00000 0.00066 0.00066 0.30081 D5 -1.12680 -0.00005 0.00000 -0.00263 -0.00263 -1.12942 D6 -3.07036 -0.00002 0.00000 -0.00141 -0.00141 -3.07177 D7 0.60649 -0.00010 0.00000 -0.00463 -0.00463 0.60187 D8 1.64282 -0.00009 0.00000 -0.00202 -0.00202 1.64080 D9 -0.30074 -0.00006 0.00000 -0.00080 -0.00080 -0.30154 D10 -2.90707 -0.00013 0.00000 -0.00402 -0.00402 -2.91109 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09695 0.00000 0.00000 -0.00029 -0.00029 2.09666 D13 -2.17119 0.00003 0.00000 0.00013 0.00013 -2.17106 D14 2.17119 -0.00003 0.00000 -0.00013 -0.00013 2.17106 D15 -2.01505 -0.00003 0.00000 -0.00042 -0.00042 -2.01547 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09695 0.00000 0.00000 0.00029 0.00029 -2.09666 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01505 0.00003 0.00000 0.00042 0.00042 2.01547 D20 1.12680 0.00005 0.00000 0.00263 0.00263 1.12942 D21 -1.64282 0.00009 0.00000 0.00202 0.00202 -1.64080 D22 -0.60649 0.00010 0.00000 0.00463 0.00463 -0.60187 D23 2.90707 0.00013 0.00000 0.00402 0.00402 2.91109 D24 3.07036 0.00002 0.00000 0.00141 0.00141 3.07177 D25 0.30074 0.00006 0.00000 0.00080 0.00080 0.30154 D26 -3.06973 -0.00006 0.00000 -0.00132 -0.00132 -3.07105 D27 0.60558 -0.00004 0.00000 -0.00368 -0.00368 0.60190 D28 -0.30015 -0.00008 0.00000 -0.00066 -0.00066 -0.30081 D29 -2.90803 -0.00007 0.00000 -0.00302 -0.00302 -2.91104 D30 1.12683 0.00005 0.00000 0.00267 0.00267 1.12950 D31 -1.64275 0.00008 0.00000 0.00201 0.00201 -1.64074 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17083 -0.00001 0.00000 -0.00026 -0.00026 2.17056 D34 -2.09709 0.00002 0.00000 0.00018 0.00018 -2.09691 D35 2.09709 -0.00002 0.00000 -0.00018 -0.00018 2.09691 D36 -2.01527 -0.00003 0.00000 -0.00044 -0.00044 -2.01572 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17083 0.00001 0.00000 0.00026 0.00026 -2.17056 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01527 0.00003 0.00000 0.00044 0.00044 2.01572 D41 -1.12683 -0.00005 0.00000 -0.00267 -0.00267 -1.12950 D42 1.64275 -0.00008 0.00000 -0.00201 -0.00201 1.64074 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.006085 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-3.202506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184764 -0.276415 -1.069445 2 6 0 -0.036027 0.421152 -1.389966 3 6 0 1.218384 -0.061031 -1.069664 4 6 0 1.218384 -0.061031 1.069664 5 6 0 -0.036027 0.421152 1.389966 6 6 0 -1.184764 -0.276415 1.069445 7 1 0 -1.163694 -1.350117 -1.095493 8 1 0 -2.144912 0.158477 -1.275266 9 1 0 -0.130787 1.478137 -1.570104 10 1 0 2.086096 0.537148 -1.276140 11 1 0 1.388296 -1.121421 -1.095761 12 1 0 1.388296 -1.121421 1.095761 13 1 0 2.086096 0.537148 1.276140 14 1 0 -0.130787 1.478137 1.570104 15 1 0 -2.144912 0.158477 1.275266 16 1 0 -1.163694 -1.350117 1.095493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381640 0.000000 3 C 2.412781 1.381536 0.000000 4 C 3.224484 2.802825 2.139329 0.000000 5 C 2.802659 2.779932 2.802825 1.381536 0.000000 6 C 2.138890 2.802659 3.224484 2.412781 1.381640 7 H 1.074225 2.120316 2.708635 3.467556 3.253695 8 H 1.073954 2.128274 3.376717 4.105928 3.408791 9 H 2.107125 1.076404 2.107069 3.340311 3.144552 10 H 3.376852 2.128337 1.073953 2.571680 3.409543 11 H 2.708388 2.120091 1.074234 2.417098 3.253777 12 H 3.467390 3.253777 2.417098 1.074234 2.120091 13 H 4.106358 3.409543 2.571680 1.073953 2.128337 14 H 3.340140 3.144552 3.340311 2.107069 1.076404 15 H 2.570736 3.408791 4.105928 3.376717 2.128274 16 H 2.416658 3.253695 3.467556 2.708635 2.120316 6 7 8 9 10 6 C 0.000000 7 H 2.416658 0.000000 8 H 2.570736 1.808581 0.000000 9 H 3.340140 3.048142 2.425929 0.000000 10 H 4.106358 3.762385 4.247919 2.426199 0.000000 11 H 3.467390 2.562217 3.762170 3.048002 1.808401 12 H 2.708388 3.371431 4.443362 4.021461 2.977195 13 H 3.376852 4.443821 4.955249 3.728422 2.552280 14 H 2.107125 4.021359 3.727510 3.140208 3.728422 15 H 1.073954 2.976431 2.550532 3.727510 4.955249 16 H 1.074225 2.190986 2.976431 4.021359 4.443821 11 12 13 14 15 11 H 0.000000 12 H 2.191522 0.000000 13 H 2.977195 1.808401 0.000000 14 H 4.021461 3.048002 2.426199 0.000000 15 H 4.443362 3.762170 4.247919 2.425929 0.000000 16 H 3.371431 2.562217 3.762385 3.048142 1.808581 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691716 -1.004346 1.069445 2 6 0 0.371565 -0.182381 1.389966 3 6 0 0.371565 1.161512 1.069664 4 6 0 0.371565 1.161512 -1.069664 5 6 0 0.371565 -0.182381 -1.389966 6 6 0 -0.691716 -1.004346 -1.069445 7 1 0 -1.686368 -0.599439 1.095493 8 1 0 -0.630279 -2.056601 1.275266 9 1 0 1.324172 -0.650073 1.570104 10 1 0 1.241247 1.756824 1.276140 11 1 0 -0.557256 1.700574 1.095761 12 1 0 -0.557256 1.700574 -1.095761 13 1 0 1.241247 1.756824 -1.276140 14 1 0 1.324172 -0.650073 -1.570104 15 1 0 -0.630279 -2.056601 -1.275266 16 1 0 -1.686368 -0.599439 -1.095493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349444 3.7595057 2.3804175 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8351602835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602801345 A.U. after 14 cycles Convg = 0.8316D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055452 0.000154162 0.000005435 2 6 0.000005037 -0.000171588 -0.000158080 3 6 -0.000053925 0.000063078 -0.000108100 4 6 -0.000053925 0.000063078 0.000108100 5 6 0.000005037 -0.000171588 0.000158080 6 6 0.000055452 0.000154162 -0.000005435 7 1 0.000023457 -0.000002543 -0.000006566 8 1 0.000012695 -0.000025933 -0.000071344 9 1 0.000000429 -0.000018031 0.000172891 10 1 -0.000021733 0.000015594 -0.000021336 11 1 -0.000021413 -0.000014740 0.000038759 12 1 -0.000021413 -0.000014740 -0.000038759 13 1 -0.000021733 0.000015594 0.000021336 14 1 0.000000429 -0.000018031 -0.000172891 15 1 0.000012695 -0.000025933 0.000071344 16 1 0.000023457 -0.000002543 0.000006566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172891 RMS 0.000076373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138464 RMS 0.000039451 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.17189 0.00599 0.01423 0.01589 0.01808 Eigenvalues --- 0.02060 0.03849 0.04131 0.05311 0.06121 Eigenvalues --- 0.06293 0.06465 0.06582 0.06649 0.07252 Eigenvalues --- 0.07834 0.07873 0.08177 0.08288 0.08704 Eigenvalues --- 0.09511 0.10139 0.10626 0.14985 0.14995 Eigenvalues --- 0.15922 0.19264 0.22129 0.36029 0.36031 Eigenvalues --- 0.36031 0.36049 0.36056 0.36059 0.36059 Eigenvalues --- 0.36131 0.36367 0.37036 0.37820 0.39378 Eigenvalues --- 0.41513 0.491251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.60983 -0.55793 -0.20685 -0.20685 0.17891 R12 D28 D4 A28 A25 1 0.17891 -0.11920 0.11920 0.10489 0.10489 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17891 0.00003 -0.17189 2 R2 0.00346 0.00117 0.00000 0.00599 3 R3 0.00417 0.00017 0.00000 0.01423 4 R4 -0.06455 -0.20685 0.00010 0.01589 5 R5 0.00000 0.00060 -0.00012 0.01808 6 R6 0.57944 0.60983 0.00000 0.02060 7 R7 -0.00417 -0.00286 0.00001 0.03849 8 R8 -0.00346 -0.00005 0.00000 0.04131 9 R9 -0.06455 -0.20685 0.00000 0.05311 10 R10 -0.00346 -0.00005 0.00002 0.06121 11 R11 -0.00417 -0.00286 0.00000 0.06293 12 R12 0.06453 0.17891 0.00000 0.06465 13 R13 0.00000 0.00060 -0.00002 0.06582 14 R14 0.00417 0.00017 0.00000 0.06649 15 R15 0.00346 0.00117 -0.00002 0.07252 16 R16 -0.57957 -0.55793 0.00003 0.07834 17 A1 -0.02044 -0.02896 0.00000 0.07873 18 A2 -0.04608 -0.03871 0.00002 0.08177 19 A3 -0.01829 -0.00765 0.00000 0.08288 20 A4 -0.00001 -0.00292 0.00000 0.08704 21 A5 -0.00991 0.00102 -0.00009 0.09511 22 A6 0.00993 -0.00401 0.00005 0.10139 23 A7 -0.10817 -0.08979 0.00010 0.10626 24 A8 0.04611 0.03537 0.00000 0.14985 25 A9 0.02044 0.01940 0.00000 0.14995 26 A10 -0.04607 0.01282 0.00000 0.15922 27 A11 -0.00886 -0.04122 0.00000 0.19264 28 A12 0.01831 0.00592 0.00015 0.22129 29 A13 -0.10817 -0.08979 -0.00001 0.36029 30 A14 -0.00886 -0.04122 0.00000 0.36031 31 A15 -0.04607 0.01282 0.00000 0.36031 32 A16 0.02044 0.01940 0.00001 0.36049 33 A17 0.04611 0.03537 0.00001 0.36056 34 A18 0.01831 0.00592 0.00000 0.36059 35 A19 -0.00001 -0.00292 0.00000 0.36059 36 A20 0.00993 -0.00401 -0.00001 0.36131 37 A21 -0.00991 0.00102 0.00000 0.36367 38 A22 -0.04608 -0.03871 -0.00008 0.37036 39 A23 -0.02044 -0.02896 0.00005 0.37820 40 A24 -0.01829 -0.00765 0.00000 0.39378 41 A25 0.10823 0.10489 0.00000 0.41513 42 A26 0.00881 0.03249 -0.00023 0.49125 43 A27 0.04617 0.00827 0.000001000.00000 44 A28 0.10823 0.10489 0.000001000.00000 45 A29 0.04617 0.00827 0.000001000.00000 46 A30 0.00881 0.03249 0.000001000.00000 47 D1 -0.01376 -0.05674 0.000001000.00000 48 D2 -0.01579 -0.03805 0.000001000.00000 49 D3 0.16616 0.10051 0.000001000.00000 50 D4 0.16413 0.11920 0.000001000.00000 51 D5 0.05466 0.06332 0.000001000.00000 52 D6 0.16615 0.09363 0.000001000.00000 53 D7 -0.01365 -0.03283 0.000001000.00000 54 D8 0.05267 0.04565 0.000001000.00000 55 D9 0.16416 0.07596 0.000001000.00000 56 D10 -0.01564 -0.05051 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00072 -0.00668 0.000001000.00000 59 D13 0.01194 -0.00849 0.000001000.00000 60 D14 -0.01194 0.00849 0.000001000.00000 61 D15 -0.01122 0.00181 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00072 0.00668 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01122 -0.00181 0.000001000.00000 66 D20 -0.05466 -0.06332 0.000001000.00000 67 D21 -0.05267 -0.04565 0.000001000.00000 68 D22 0.01365 0.03283 0.000001000.00000 69 D23 0.01564 0.05051 0.000001000.00000 70 D24 -0.16615 -0.09363 0.000001000.00000 71 D25 -0.16416 -0.07596 0.000001000.00000 72 D26 -0.16616 -0.10051 0.000001000.00000 73 D27 0.01376 0.05674 0.000001000.00000 74 D28 -0.16413 -0.11920 0.000001000.00000 75 D29 0.01579 0.03805 0.000001000.00000 76 D30 0.05455 0.03493 0.000001000.00000 77 D31 0.05252 0.05362 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01193 0.00272 0.000001000.00000 80 D34 0.00071 0.00327 0.000001000.00000 81 D35 -0.00071 -0.00327 0.000001000.00000 82 D36 0.01121 -0.00055 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01193 -0.00272 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01121 0.00055 0.000001000.00000 87 D41 -0.05455 -0.03493 0.000001000.00000 88 D42 -0.05252 -0.05362 0.000001000.00000 RFO step: Lambda0=4.500162354D-09 Lambda=-1.98952466D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087511 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 -0.00014 0.00000 -0.00027 -0.00027 2.61065 R2 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R3 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R4 2.61072 -0.00012 0.00000 -0.00021 -0.00021 2.61051 R5 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R6 4.04275 0.00007 0.00000 0.00126 0.00126 4.04401 R7 2.02948 0.00000 0.00000 -0.00002 -0.00002 2.02946 R8 2.03001 0.00001 0.00000 0.00004 0.00004 2.03004 R9 2.61072 -0.00012 0.00000 -0.00021 -0.00021 2.61051 R10 2.03001 0.00001 0.00000 0.00004 0.00004 2.03004 R11 2.02948 0.00000 0.00000 -0.00002 -0.00002 2.02946 R12 2.61092 -0.00014 0.00000 -0.00027 -0.00027 2.61065 R13 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R14 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R15 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R16 4.04192 0.00008 0.00000 0.00202 0.00202 4.04394 A1 2.07454 -0.00002 0.00000 -0.00014 -0.00014 2.07440 A2 2.08796 0.00000 0.00000 0.00015 0.00015 2.08811 A3 2.00164 0.00000 0.00000 0.00010 0.00010 2.00174 A4 2.12342 0.00006 0.00000 0.00026 0.00026 2.12368 A5 2.05037 -0.00004 0.00000 -0.00041 -0.00041 2.04996 A6 2.05043 -0.00004 0.00000 -0.00034 -0.00034 2.05009 A7 1.80477 -0.00001 0.00000 -0.00038 -0.00038 1.80439 A8 2.08822 -0.00001 0.00000 -0.00005 -0.00005 2.08817 A9 2.07431 0.00000 0.00000 0.00005 0.00005 2.07436 A10 1.76426 0.00001 0.00000 0.00019 0.00019 1.76445 A11 1.59509 0.00000 0.00000 -0.00019 -0.00019 1.59490 A12 2.00132 0.00002 0.00000 0.00021 0.00021 2.00153 A13 1.80477 -0.00001 0.00000 -0.00038 -0.00038 1.80439 A14 1.59509 0.00000 0.00000 -0.00019 -0.00019 1.59490 A15 1.76426 0.00001 0.00000 0.00019 0.00019 1.76445 A16 2.07431 0.00000 0.00000 0.00005 0.00005 2.07436 A17 2.08822 -0.00001 0.00000 -0.00005 -0.00005 2.08817 A18 2.00132 0.00002 0.00000 0.00021 0.00021 2.00153 A19 2.12342 0.00006 0.00000 0.00026 0.00026 2.12368 A20 2.05043 -0.00004 0.00000 -0.00034 -0.00034 2.05009 A21 2.05037 -0.00004 0.00000 -0.00041 -0.00041 2.04996 A22 2.08796 0.00000 0.00000 0.00015 0.00015 2.08811 A23 2.07454 -0.00002 0.00000 -0.00014 -0.00014 2.07440 A24 2.00164 0.00000 0.00000 0.00010 0.00010 2.00174 A25 1.80492 -0.00001 0.00000 -0.00053 -0.00053 1.80439 A26 1.59505 0.00002 0.00000 0.00016 0.00016 1.59521 A27 1.76364 0.00004 0.00000 0.00017 0.00017 1.76380 A28 1.80492 -0.00001 0.00000 -0.00053 -0.00053 1.80439 A29 1.76364 0.00004 0.00000 0.00017 0.00017 1.76380 A30 1.59505 0.00002 0.00000 0.00016 0.00016 1.59521 D1 -0.60190 -0.00002 0.00000 0.00094 0.00094 -0.60097 D2 2.91104 0.00003 0.00000 0.00251 0.00251 2.91356 D3 3.07105 0.00003 0.00000 0.00068 0.00068 3.07173 D4 0.30081 0.00008 0.00000 0.00226 0.00226 0.30306 D5 -1.12942 0.00001 0.00000 -0.00084 -0.00084 -1.13027 D6 -3.07177 0.00001 0.00000 -0.00079 -0.00079 -3.07256 D7 0.60187 -0.00001 0.00000 -0.00128 -0.00128 0.60059 D8 1.64080 -0.00004 0.00000 -0.00244 -0.00244 1.63837 D9 -0.30154 -0.00004 0.00000 -0.00238 -0.00238 -0.30392 D10 -2.91109 -0.00006 0.00000 -0.00287 -0.00287 -2.91396 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09666 0.00000 0.00000 -0.00006 -0.00006 2.09660 D13 -2.17106 0.00002 0.00000 0.00013 0.00013 -2.17093 D14 2.17106 -0.00002 0.00000 -0.00013 -0.00013 2.17093 D15 -2.01547 -0.00002 0.00000 -0.00019 -0.00019 -2.01566 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09666 0.00000 0.00000 0.00006 0.00006 -2.09660 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01547 0.00002 0.00000 0.00019 0.00019 2.01566 D20 1.12942 -0.00001 0.00000 0.00084 0.00084 1.13027 D21 -1.64080 0.00004 0.00000 0.00244 0.00244 -1.63837 D22 -0.60187 0.00001 0.00000 0.00128 0.00128 -0.60059 D23 2.91109 0.00006 0.00000 0.00287 0.00287 2.91396 D24 3.07177 -0.00001 0.00000 0.00079 0.00079 3.07256 D25 0.30154 0.00004 0.00000 0.00238 0.00238 0.30392 D26 -3.07105 -0.00003 0.00000 -0.00068 -0.00068 -3.07173 D27 0.60190 0.00002 0.00000 -0.00094 -0.00094 0.60097 D28 -0.30081 -0.00008 0.00000 -0.00226 -0.00226 -0.30306 D29 -2.91104 -0.00003 0.00000 -0.00251 -0.00251 -2.91356 D30 1.12950 -0.00001 0.00000 0.00077 0.00077 1.13027 D31 -1.64074 0.00004 0.00000 0.00235 0.00235 -1.63839 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17056 0.00001 0.00000 0.00003 0.00003 2.17059 D34 -2.09691 0.00002 0.00000 0.00018 0.00018 -2.09672 D35 2.09691 -0.00002 0.00000 -0.00018 -0.00018 2.09672 D36 -2.01572 -0.00001 0.00000 -0.00016 -0.00016 -2.01587 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17056 -0.00001 0.00000 -0.00003 -0.00003 -2.17059 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01572 0.00001 0.00000 0.00016 0.00016 2.01587 D41 -1.12950 0.00001 0.00000 -0.00077 -0.00077 -1.13027 D42 1.64074 -0.00004 0.00000 -0.00235 -0.00235 1.63839 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005121 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-9.925112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184743 -0.276440 -1.069980 2 6 0 -0.036017 0.421196 -1.389762 3 6 0 1.218358 -0.061117 -1.069999 4 6 0 1.218358 -0.061117 1.069999 5 6 0 -0.036017 0.421196 1.389762 6 6 0 -1.184743 -0.276440 1.069980 7 1 0 -1.163426 -1.350136 -1.096203 8 1 0 -2.144875 0.158360 -1.275971 9 1 0 -0.130818 1.478562 -1.567394 10 1 0 2.086010 0.537061 -1.276671 11 1 0 1.388102 -1.121557 -1.095891 12 1 0 1.388102 -1.121557 1.095891 13 1 0 2.086010 0.537061 1.276671 14 1 0 -0.130818 1.478562 1.567394 15 1 0 -2.144875 0.158360 1.275971 16 1 0 -1.163426 -1.350136 1.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412728 1.381423 0.000000 4 C 3.225022 2.802945 2.139997 0.000000 5 C 2.802962 2.779523 2.802945 1.381423 0.000000 6 C 2.139961 2.802962 3.225022 2.412728 1.381495 7 H 1.074228 2.120105 2.708349 3.467981 3.254027 8 H 1.073935 2.128218 3.376674 4.106468 3.409179 9 H 2.106706 1.076366 2.106724 3.338671 3.141939 10 H 3.376734 2.128195 1.073942 2.572450 3.409734 11 H 2.708215 2.120038 1.074252 2.417525 3.253717 12 H 3.467673 3.253717 2.417525 1.074252 2.120038 13 H 4.106870 3.409734 2.572450 1.073942 2.128195 14 H 3.338642 3.141939 3.338671 2.106724 1.076366 15 H 2.571846 3.409179 4.106468 3.376674 2.128218 16 H 2.417774 3.254027 3.467981 2.708349 2.120105 6 7 8 9 10 6 C 0.000000 7 H 2.417774 0.000000 8 H 2.571846 1.808624 0.000000 9 H 3.338642 3.047923 2.425755 0.000000 10 H 4.106870 3.762036 4.247800 2.425958 0.000000 11 H 3.467673 2.561746 3.761986 3.047959 1.808528 12 H 2.708215 3.371620 4.443630 4.020053 2.977775 13 H 3.376734 4.444196 4.955783 3.726857 2.553343 14 H 2.106706 4.020269 3.726136 3.134788 3.726857 15 H 1.073935 2.977585 2.551943 3.726136 4.955783 16 H 1.074228 2.192406 2.977585 4.020269 4.444196 11 12 13 14 15 11 H 0.000000 12 H 2.191783 0.000000 13 H 2.977775 1.808528 0.000000 14 H 4.020053 3.047959 2.425958 0.000000 15 H 4.443630 3.761986 4.247800 2.425755 0.000000 16 H 3.371620 2.561746 3.762036 3.047923 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275971 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557270 1.700491 1.095891 12 1 0 -0.557270 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275971 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350094 3.7586990 2.3802216 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318082511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602802419 A.U. after 10 cycles Convg = 0.2635D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026706 0.000059036 0.000031095 2 6 -0.000042895 -0.000056169 -0.000043429 3 6 0.000019925 -0.000000958 -0.000030639 4 6 0.000019925 -0.000000958 0.000030639 5 6 -0.000042895 -0.000056169 0.000043429 6 6 0.000026706 0.000059036 -0.000031095 7 1 -0.000001348 -0.000010834 0.000002736 8 1 0.000002695 -0.000008823 -0.000021901 9 1 0.000008852 0.000001483 0.000021850 10 1 -0.000006255 0.000013038 0.000025024 11 1 -0.000007680 0.000003226 -0.000007973 12 1 -0.000007680 0.000003226 0.000007973 13 1 -0.000006255 0.000013038 -0.000025024 14 1 0.000008852 0.000001483 -0.000021850 15 1 0.000002695 -0.000008823 0.000021901 16 1 -0.000001348 -0.000010834 -0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059036 RMS 0.000025496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038386 RMS 0.000010217 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.17143 0.00599 0.01424 0.01648 0.01709 Eigenvalues --- 0.02061 0.04040 0.04130 0.05312 0.06135 Eigenvalues --- 0.06294 0.06466 0.06647 0.06676 0.07269 Eigenvalues --- 0.07745 0.07872 0.08180 0.08286 0.08703 Eigenvalues --- 0.09551 0.10081 0.10450 0.14978 0.14992 Eigenvalues --- 0.15915 0.19262 0.22126 0.36031 0.36031 Eigenvalues --- 0.36032 0.36050 0.36056 0.36059 0.36059 Eigenvalues --- 0.36133 0.36367 0.37052 0.37858 0.39378 Eigenvalues --- 0.41513 0.495881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R1 1 0.60730 -0.56022 -0.20677 -0.20677 0.17925 R12 D28 D4 A28 A25 1 0.17925 -0.11891 0.11891 0.10497 0.10497 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06453 0.17925 0.00000 -0.17143 2 R2 0.00345 0.00119 0.00000 0.00599 3 R3 0.00417 0.00039 0.00000 0.01424 4 R4 -0.06456 -0.20677 0.00001 0.01648 5 R5 0.00000 0.00014 -0.00001 0.01709 6 R6 0.57940 0.60730 0.00000 0.02061 7 R7 -0.00417 -0.00282 0.00003 0.04040 8 R8 -0.00346 -0.00018 0.00000 0.04130 9 R9 -0.06456 -0.20677 0.00000 0.05312 10 R10 -0.00346 -0.00018 0.00000 0.06135 11 R11 -0.00417 -0.00282 0.00000 0.06294 12 R12 0.06453 0.17925 0.00000 0.06466 13 R13 0.00000 0.00014 0.00000 0.06647 14 R14 0.00417 0.00039 -0.00002 0.06676 15 R15 0.00345 0.00119 0.00001 0.07269 16 R16 -0.57960 -0.56022 0.00002 0.07745 17 A1 -0.02042 -0.02926 0.00000 0.07872 18 A2 -0.04607 -0.03858 0.00000 0.08180 19 A3 -0.01829 -0.00798 0.00000 0.08286 20 A4 -0.00001 -0.00168 0.00000 0.08703 21 A5 -0.00990 -0.00013 0.00000 0.09551 22 A6 0.00991 -0.00446 0.00003 0.10081 23 A7 -0.10815 -0.08970 0.00003 0.10450 24 A8 0.04609 0.03614 0.00000 0.14978 25 A9 0.02041 0.01861 0.00001 0.14992 26 A10 -0.04608 0.01466 0.00000 0.15915 27 A11 -0.00889 -0.04334 0.00000 0.19262 28 A12 0.01829 0.00589 0.00004 0.22126 29 A13 -0.10815 -0.08970 0.00000 0.36031 30 A14 -0.00889 -0.04334 0.00000 0.36031 31 A15 -0.04608 0.01466 0.00001 0.36032 32 A16 0.02041 0.01861 0.00000 0.36050 33 A17 0.04609 0.03614 0.00000 0.36056 34 A18 0.01829 0.00589 0.00000 0.36059 35 A19 -0.00001 -0.00168 0.00000 0.36059 36 A20 0.00991 -0.00446 0.00000 0.36133 37 A21 -0.00990 -0.00013 0.00000 0.36367 38 A22 -0.04607 -0.03858 0.00000 0.37052 39 A23 -0.02042 -0.02926 0.00005 0.37858 40 A24 -0.01829 -0.00798 0.00000 0.39378 41 A25 0.10826 0.10497 0.00000 0.41513 42 A26 0.00879 0.03404 -0.00004 0.49588 43 A27 0.04616 0.00774 0.000001000.00000 44 A28 0.10826 0.10497 0.000001000.00000 45 A29 0.04616 0.00774 0.000001000.00000 46 A30 0.00879 0.03404 0.000001000.00000 47 D1 -0.01380 -0.05936 0.000001000.00000 48 D2 -0.01580 -0.03956 0.000001000.00000 49 D3 0.16613 0.09911 0.000001000.00000 50 D4 0.16412 0.11891 0.000001000.00000 51 D5 0.05472 0.06419 0.000001000.00000 52 D6 0.16620 0.09178 0.000001000.00000 53 D7 -0.01361 -0.03468 0.000001000.00000 54 D8 0.05270 0.04527 0.000001000.00000 55 D9 0.16418 0.07286 0.000001000.00000 56 D10 -0.01563 -0.05360 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00073 -0.00803 0.000001000.00000 59 D13 0.01193 -0.01014 0.000001000.00000 60 D14 -0.01193 0.01014 0.000001000.00000 61 D15 -0.01120 0.00211 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00073 0.00803 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01120 -0.00211 0.000001000.00000 66 D20 -0.05472 -0.06419 0.000001000.00000 67 D21 -0.05270 -0.04527 0.000001000.00000 68 D22 0.01361 0.03468 0.000001000.00000 69 D23 0.01563 0.05360 0.000001000.00000 70 D24 -0.16620 -0.09178 0.000001000.00000 71 D25 -0.16418 -0.07286 0.000001000.00000 72 D26 -0.16613 -0.09911 0.000001000.00000 73 D27 0.01380 0.05936 0.000001000.00000 74 D28 -0.16412 -0.11891 0.000001000.00000 75 D29 0.01580 0.03956 0.000001000.00000 76 D30 0.05450 0.03407 0.000001000.00000 77 D31 0.05249 0.05386 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01192 0.00265 0.000001000.00000 80 D34 0.00071 0.00316 0.000001000.00000 81 D35 -0.00071 -0.00316 0.000001000.00000 82 D36 0.01120 -0.00051 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01192 -0.00265 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01120 0.00051 0.000001000.00000 87 D41 -0.05450 -0.03407 0.000001000.00000 88 D42 -0.05249 -0.05386 0.000001000.00000 RFO step: Lambda0=8.495379400D-11 Lambda=-8.74336168D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013661 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00004 0.00000 -0.00007 -0.00007 2.61058 R2 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.61051 0.00000 0.00000 0.00003 0.00003 2.61054 R5 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04401 0.00001 0.00000 -0.00004 -0.00004 4.04397 R7 2.02946 0.00000 0.00000 0.00000 0.00000 2.02945 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R9 2.61051 0.00000 0.00000 0.00003 0.00003 2.61054 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03004 R11 2.02946 0.00000 0.00000 0.00000 0.00000 2.02945 R12 2.61065 -0.00004 0.00000 -0.00007 -0.00007 2.61058 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R16 4.04394 0.00001 0.00000 0.00014 0.00014 4.04408 A1 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A2 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A3 2.00174 0.00000 0.00000 -0.00003 -0.00003 2.00171 A4 2.12368 0.00002 0.00000 0.00006 0.00006 2.12374 A5 2.04996 -0.00001 0.00000 -0.00004 -0.00004 2.04992 A6 2.05009 -0.00002 0.00000 -0.00014 -0.00014 2.04996 A7 1.80439 0.00000 0.00000 0.00002 0.00002 1.80441 A8 2.08817 0.00000 0.00000 -0.00005 -0.00005 2.08811 A9 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A10 1.76445 -0.00001 0.00000 -0.00018 -0.00018 1.76427 A11 1.59490 0.00001 0.00000 0.00016 0.00016 1.59506 A12 2.00153 0.00001 0.00000 0.00006 0.00006 2.00158 A13 1.80439 0.00000 0.00000 0.00002 0.00002 1.80441 A14 1.59490 0.00001 0.00000 0.00016 0.00016 1.59506 A15 1.76445 -0.00001 0.00000 -0.00018 -0.00018 1.76427 A16 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A17 2.08817 0.00000 0.00000 -0.00005 -0.00005 2.08811 A18 2.00153 0.00001 0.00000 0.00006 0.00006 2.00158 A19 2.12368 0.00002 0.00000 0.00006 0.00006 2.12374 A20 2.05009 -0.00002 0.00000 -0.00014 -0.00014 2.04996 A21 2.04996 -0.00001 0.00000 -0.00004 -0.00004 2.04992 A22 2.08811 0.00000 0.00000 0.00000 0.00000 2.08811 A23 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A24 2.00174 0.00000 0.00000 -0.00003 -0.00003 2.00171 A25 1.80439 0.00000 0.00000 -0.00001 -0.00001 1.80438 A26 1.59521 0.00000 0.00000 -0.00010 -0.00010 1.59511 A27 1.76380 0.00001 0.00000 0.00016 0.00016 1.76396 A28 1.80439 0.00000 0.00000 -0.00001 -0.00001 1.80438 A29 1.76380 0.00001 0.00000 0.00016 0.00016 1.76396 A30 1.59521 0.00000 0.00000 -0.00010 -0.00010 1.59511 D1 -0.60097 -0.00001 0.00000 0.00006 0.00006 -0.60090 D2 2.91356 0.00001 0.00000 0.00044 0.00044 2.91400 D3 3.07173 0.00001 0.00000 0.00014 0.00014 3.07187 D4 0.30306 0.00002 0.00000 0.00052 0.00052 0.30358 D5 -1.13027 0.00001 0.00000 0.00004 0.00004 -1.13022 D6 -3.07256 0.00002 0.00000 0.00028 0.00028 -3.07228 D7 0.60059 0.00001 0.00000 0.00025 0.00025 0.60084 D8 1.63837 0.00000 0.00000 -0.00032 -0.00032 1.63805 D9 -0.30392 0.00001 0.00000 -0.00008 -0.00008 -0.30400 D10 -2.91396 0.00000 0.00000 -0.00011 -0.00011 -2.91407 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09660 0.00000 0.00000 0.00005 0.00005 2.09665 D13 -2.17093 0.00000 0.00000 0.00012 0.00012 -2.17080 D14 2.17093 0.00000 0.00000 -0.00012 -0.00012 2.17080 D15 -2.01566 -0.00001 0.00000 -0.00007 -0.00007 -2.01574 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09660 0.00000 0.00000 -0.00005 -0.00005 -2.09665 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01566 0.00001 0.00000 0.00007 0.00007 2.01574 D20 1.13027 -0.00001 0.00000 -0.00004 -0.00004 1.13022 D21 -1.63837 0.00000 0.00000 0.00032 0.00032 -1.63805 D22 -0.60059 -0.00001 0.00000 -0.00025 -0.00025 -0.60084 D23 2.91396 0.00000 0.00000 0.00011 0.00011 2.91407 D24 3.07256 -0.00002 0.00000 -0.00028 -0.00028 3.07228 D25 0.30392 -0.00001 0.00000 0.00008 0.00008 0.30400 D26 -3.07173 -0.00001 0.00000 -0.00014 -0.00014 -3.07187 D27 0.60097 0.00001 0.00000 -0.00006 -0.00006 0.60090 D28 -0.30306 -0.00002 0.00000 -0.00052 -0.00052 -0.30358 D29 -2.91356 -0.00001 0.00000 -0.00044 -0.00044 -2.91400 D30 1.13027 -0.00001 0.00000 -0.00006 -0.00006 1.13021 D31 -1.63839 0.00001 0.00000 0.00032 0.00032 -1.63807 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17059 0.00000 0.00000 0.00007 0.00007 2.17066 D34 -2.09672 0.00000 0.00000 0.00004 0.00004 -2.09669 D35 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09669 D36 -2.01587 0.00000 0.00000 0.00003 0.00003 -2.01584 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17059 0.00000 0.00000 -0.00007 -0.00007 -2.17066 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01587 0.00000 0.00000 -0.00003 -0.00003 2.01584 D41 -1.13027 0.00001 0.00000 0.00006 0.00006 -1.13021 D42 1.63839 -0.00001 0.00000 -0.00032 -0.00032 1.63807 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.367420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5534 3.2273 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5089 1.3161 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3162 1.5089 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2267 1.5527 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8544 121.8231 112.8526 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6398 121.8672 112.7427 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.691 116.3095 107.7218 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.678 124.815 124.8148 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.454 119.6768 115.4997 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4616 115.5 119.6776 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3838 99.9945 64.0878 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6431 112.7408 121.8668 -DE/DX = 0.0 ! ! A9 A(2,3,11) 118.8523 112.8527 121.8234 -DE/DX = 0.0 ! ! A10 A(4,3,10) 101.0954 111.1985 98.0847 -DE/DX = 0.0 ! ! A11 A(4,3,11) 91.3811 112.3062 108.8617 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.679 107.722 116.3095 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3838 99.9945 64.0878 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3811 112.3062 108.8617 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0954 111.1985 98.0847 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8523 112.8527 121.8234 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6431 112.7408 121.8668 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.679 107.722 116.3095 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.678 124.815 124.8148 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4616 115.5 119.6776 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.454 119.6768 115.4997 -DE/DX = 0.0 ! ! A22 A(5,6,15) 119.6398 121.8672 112.7427 -DE/DX = 0.0 ! ! A23 A(5,6,16) 118.8544 121.8231 112.8526 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.691 116.3095 107.7218 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3839 64.1047 100.0055 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3988 108.8503 112.3033 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0584 98.0508 111.1888 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3839 64.1047 100.0055 -DE/DX = 0.0 ! ! A29 A(1,6,15) 101.0584 98.0508 111.1888 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.3988 108.8503 112.3033 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4328 -1.0846 -4.8124 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 166.9345 -179.9958 176.2174 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 175.9969 179.0852 -127.145 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 17.3643 0.174 53.8848 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7595 -114.6827 -95.8875 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -176.0445 127.1541 -179.1159 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 34.4112 4.8227 1.0912 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8716 64.2692 83.0427 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -17.4134 -53.894 -0.1857 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -166.9577 -176.2254 -179.9786 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 120.1261 119.9036 116.9704 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -124.3849 -119.2983 -121.5899 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 124.3849 119.2983 121.5899 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -115.489 -120.7981 -121.4397 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -120.1261 -119.9036 -116.9704 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 115.489 120.7981 121.4397 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7595 114.6827 95.8875 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.8716 -64.2692 -83.0427 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -34.4112 -4.8227 -1.0912 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 166.9577 176.2254 179.9786 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 176.0445 -127.1541 179.1159 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 17.4134 53.894 0.1857 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -175.9969 -179.0852 127.145 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 34.4328 1.0846 4.8124 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -17.3643 -0.174 -53.8848 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -166.9345 179.9958 -176.2174 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7596 95.8896 114.6959 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8731 -83.0216 -64.2743 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) 124.3656 121.6045 119.3024 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) -120.1334 -116.9766 -119.9086 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.1334 116.9766 119.9086 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) -115.501 -121.4189 -120.789 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -124.3656 -121.6045 -119.3024 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 115.501 121.4189 120.789 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7596 -95.8896 -114.6959 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8731 83.0216 64.2743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184743 -0.276440 -1.069980 2 6 0 -0.036017 0.421196 -1.389762 3 6 0 1.218358 -0.061117 -1.069999 4 6 0 1.218358 -0.061117 1.069999 5 6 0 -0.036017 0.421196 1.389762 6 6 0 -1.184743 -0.276440 1.069980 7 1 0 -1.163426 -1.350136 -1.096203 8 1 0 -2.144875 0.158360 -1.275971 9 1 0 -0.130818 1.478562 -1.567394 10 1 0 2.086010 0.537061 -1.276671 11 1 0 1.388102 -1.121557 -1.095891 12 1 0 1.388102 -1.121557 1.095891 13 1 0 2.086010 0.537061 1.276671 14 1 0 -0.130818 1.478562 1.567394 15 1 0 -2.144875 0.158360 1.275971 16 1 0 -1.163426 -1.350136 1.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412728 1.381423 0.000000 4 C 3.225022 2.802945 2.139997 0.000000 5 C 2.802962 2.779523 2.802945 1.381423 0.000000 6 C 2.139961 2.802962 3.225022 2.412728 1.381495 7 H 1.074228 2.120105 2.708349 3.467981 3.254027 8 H 1.073935 2.128218 3.376674 4.106468 3.409179 9 H 2.106706 1.076366 2.106724 3.338671 3.141939 10 H 3.376734 2.128195 1.073942 2.572450 3.409734 11 H 2.708215 2.120038 1.074252 2.417525 3.253717 12 H 3.467673 3.253717 2.417525 1.074252 2.120038 13 H 4.106870 3.409734 2.572450 1.073942 2.128195 14 H 3.338642 3.141939 3.338671 2.106724 1.076366 15 H 2.571846 3.409179 4.106468 3.376674 2.128218 16 H 2.417774 3.254027 3.467981 2.708349 2.120105 6 7 8 9 10 6 C 0.000000 7 H 2.417774 0.000000 8 H 2.571846 1.808624 0.000000 9 H 3.338642 3.047923 2.425755 0.000000 10 H 4.106870 3.762036 4.247800 2.425958 0.000000 11 H 3.467673 2.561746 3.761986 3.047959 1.808528 12 H 2.708215 3.371620 4.443630 4.020053 2.977775 13 H 3.376734 4.444196 4.955783 3.726857 2.553343 14 H 2.106706 4.020269 3.726136 3.134788 3.726857 15 H 1.073935 2.977585 2.551943 3.726136 4.955783 16 H 1.074228 2.192406 2.977585 4.020269 4.444196 11 12 13 14 15 11 H 0.000000 12 H 2.191783 0.000000 13 H 2.977775 1.808528 0.000000 14 H 4.020053 3.047959 2.425958 0.000000 15 H 4.443630 3.761986 4.247800 2.425755 0.000000 16 H 3.371620 2.561746 3.762036 3.047923 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275971 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557270 1.700491 1.095891 12 1 0 -0.557270 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275971 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350094 3.7586990 2.3802216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47663 -0.31348 -0.29212 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37640 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43026 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84105 0.87177 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12984 1.16178 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25786 1.31743 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37361 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47397 1.61231 1.78594 Alpha virt. eigenvalues -- 1.84860 1.86658 1.97389 2.11072 2.63455 Alpha virt. eigenvalues -- 2.69579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342145 0.439214 -0.105822 -0.020007 -0.032997 0.081177 2 C 0.439214 5.282008 0.439247 -0.032993 -0.086040 -0.032997 3 C -0.105822 0.439247 5.342099 0.081146 -0.032993 -0.020007 4 C -0.020007 -0.032993 0.081146 5.342099 0.439247 -0.105822 5 C -0.032997 -0.086040 -0.032993 0.439247 5.282008 0.439214 6 C 0.081177 -0.032997 -0.020007 -0.105822 0.439214 5.342145 7 H 0.395196 -0.054298 0.000910 0.000332 -0.000076 -0.016279 8 H 0.392454 -0.044226 0.003247 0.000120 0.000418 -0.009496 9 H -0.043453 0.407754 -0.043446 0.000472 -0.000294 0.000475 10 H 0.003246 -0.044219 0.392459 -0.009480 0.000416 0.000120 11 H 0.000910 -0.054315 0.395200 -0.016299 -0.000075 0.000333 12 H 0.000333 -0.000075 -0.016299 0.395200 -0.054315 0.000910 13 H 0.000120 0.000416 -0.009480 0.392459 -0.044219 0.003246 14 H 0.000475 -0.000294 0.000472 -0.043446 0.407754 -0.043453 15 H -0.009496 0.000418 0.000120 0.003247 -0.044226 0.392454 16 H -0.016279 -0.000076 0.000332 0.000910 -0.054298 0.395196 7 8 9 10 11 12 1 C 0.395196 0.392454 -0.043453 0.003246 0.000910 0.000333 2 C -0.054298 -0.044226 0.407754 -0.044219 -0.054315 -0.000075 3 C 0.000910 0.003247 -0.043446 0.392459 0.395200 -0.016299 4 C 0.000332 0.000120 0.000472 -0.009480 -0.016299 0.395200 5 C -0.000076 0.000418 -0.000294 0.000416 -0.000075 -0.054315 6 C -0.016279 -0.009496 0.000475 0.000120 0.000333 0.000910 7 H 0.477393 -0.023480 0.002372 -0.000029 0.001744 -0.000069 8 H -0.023480 0.468332 -0.002368 -0.000059 -0.000029 -0.000004 9 H 0.002372 -0.002368 0.469691 -0.002368 0.002373 -0.000006 10 H -0.000029 -0.000059 -0.002368 0.468341 -0.023492 0.000226 11 H 0.001744 -0.000029 0.002373 -0.023492 0.477459 -0.001577 12 H -0.000069 -0.000004 -0.000006 0.000226 -0.001577 0.477459 13 H -0.000004 -0.000001 -0.000007 -0.000081 0.000226 -0.023492 14 H -0.000006 -0.000007 0.000041 -0.000007 -0.000006 0.002373 15 H 0.000226 -0.000081 -0.000007 -0.000001 -0.000004 -0.000029 16 H -0.001575 0.000226 -0.000006 -0.000004 -0.000069 0.001744 13 14 15 16 1 C 0.000120 0.000475 -0.009496 -0.016279 2 C 0.000416 -0.000294 0.000418 -0.000076 3 C -0.009480 0.000472 0.000120 0.000332 4 C 0.392459 -0.043446 0.003247 0.000910 5 C -0.044219 0.407754 -0.044226 -0.054298 6 C 0.003246 -0.043453 0.392454 0.395196 7 H -0.000004 -0.000006 0.000226 -0.001575 8 H -0.000001 -0.000007 -0.000081 0.000226 9 H -0.000007 0.000041 -0.000007 -0.000006 10 H -0.000081 -0.000007 -0.000001 -0.000004 11 H 0.000226 -0.000006 -0.000004 -0.000069 12 H -0.023492 0.002373 -0.000029 0.001744 13 H 0.468341 -0.002368 -0.000059 -0.000029 14 H -0.002368 0.469691 -0.002368 0.002372 15 H -0.000059 -0.002368 0.468332 -0.023480 16 H -0.000029 0.002372 -0.023480 0.477393 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.219523 3 C -0.427184 4 C -0.427184 5 C -0.219523 6 C -0.427217 7 H 0.217643 8 H 0.214953 9 H 0.208776 10 H 0.214930 11 H 0.217621 12 H 0.217621 13 H 0.214930 14 H 0.208776 15 H 0.214953 16 H 0.217643 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010747 3 C 0.005367 4 C 0.005367 5 C -0.010747 6 C 0.005380 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1423 Y= 0.0695 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0607 YY= -35.7978 ZZ= -44.8212 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8326 YY= 3.0954 ZZ= -5.9280 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2818 YYY= -1.3929 ZZZ= 0.0000 XYY= 0.2868 XXY= 1.3876 XXZ= 0.0000 XZZ= 2.0242 YZZ= -0.9882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5648 YYYY= -267.2449 ZZZZ= -435.1717 XXXY= -44.7586 XXXZ= 0.0000 YYYX= -41.7358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2800 XXZZ= -83.8532 YYZZ= -108.6095 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0104 N-N= 2.288318082511D+02 E-N=-9.960092427284D+02 KE= 2.312134689514D+02 Symmetry A' KE= 1.154366093757D+02 Symmetry A" KE= 1.157768595758D+02 1|1|UNPC-CH-LAPTOP-09|FTS|RHF|3-21G|C6H10|NM607|11-Dec-2009|0||# opt=( qst2,noeigen) freq hf/3-21g geom=connectivity||boat frequency and opti mization 2||0,1|C,-1.1847431076,-0.2764396547,-1.0699803066|C,-0.03601 65476,0.421195918,-1.3897615513|C,1.2183578683,-0.0611165512,-1.069998 7064|C,1.2183578727,-0.0611165368,1.0699987018|C,-0.0360165418,0.42119 59367,1.3897615455|C,-1.1847431032,-0.2764396403,1.069980315|H,-1.1634 25923,-1.3501362191,-1.0962029666|H,-2.1448748026,0.1583601914,-1.2759 714434|H,-0.1308178288,1.4785619393,-1.5673941939|H,2.0860102748,0.537 0607544,-1.2766713726|H,1.3881017624,-1.1215574715,-1.0958913563|H,1.3 88101767,-1.1215574568,1.0958913654|H,2.0860102801,0.5370607716,1.2766 713564|H,-0.1308178223,1.4785619604,1.5673941743|H,-2.1448747972,0.158 3602085,1.2759714499|H,-1.1634259184,-1.3501362044,1.0962029894||Versi on=IA32W-G09RevA.02|State=1-A'|HF=-231.6028024|RMSD=2.635e-009|RMSF=2. 550e-005|Dipole=0.0054061,-0.0620793,0.|Quadrupole=2.3601714,2.0471383 ,-4.4073097,0.0275771,0.,0.|PG=CS [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 18:26:48 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; --------------------------------- boat frequency and optimization 2 --------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Module3\hexadiene\nm607_boat_optfreq2.chk Charge = 0 Multiplicity = 1 C,0,-1.1847431076,-0.2764396547,-1.0699803066 C,0,-0.0360165476,0.421195918,-1.3897615513 C,0,1.2183578683,-0.0611165512,-1.0699987064 C,0,1.2183578727,-0.0611165368,1.0699987018 C,0,-0.0360165418,0.4211959367,1.3897615455 C,0,-1.1847431032,-0.2764396403,1.069980315 H,0,-1.163425923,-1.3501362191,-1.0962029666 H,0,-2.1448748026,0.1583601914,-1.2759714434 H,0,-0.1308178288,1.4785619393,-1.5673941939 H,0,2.0860102748,0.5370607544,-1.2766713726 H,0,1.3881017624,-1.1215574715,-1.0958913563 H,0,1.388101767,-1.1215574568,1.0958913654 H,0,2.0860102801,0.5370607716,1.2766713564 H,0,-0.1308178223,1.4785619604,1.5673941743 H,0,-2.1448747972,0.1583602085,1.2759714499 H,0,-1.1634259184,-1.3501362044,1.0962029894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8544 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6398 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.691 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.678 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.454 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4616 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3838 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.6431 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 118.8523 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 101.0954 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 91.3811 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.679 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3838 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 91.3811 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 101.0954 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 118.8523 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 119.6431 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.679 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.678 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4616 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.454 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 119.6398 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 118.8544 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.691 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3839 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 91.3988 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 101.0584 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3839 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 101.0584 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 91.3988 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.4328 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 166.9345 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 175.9969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 17.3643 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7595 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -176.0445 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) 34.4112 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 93.8716 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,10) -17.4134 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,11) -166.9577 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 120.1261 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -124.3849 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) 124.3849 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) -115.489 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -120.1261 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 115.489 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7595 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -93.8716 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -34.4112 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 166.9577 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 176.0445 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 17.4134 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -175.9969 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 34.4328 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -17.3643 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -166.9345 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7596 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,9) -93.8731 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) 124.3656 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) -120.1334 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 120.1334 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,15) -115.501 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) -124.3656 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,16) 115.501 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7596 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 93.8731 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 -1.184743 -0.276440 -1.069980 2 6 0 -0.036017 0.421196 -1.389762 3 6 0 1.218358 -0.061117 -1.069999 4 6 0 1.218358 -0.061117 1.069999 5 6 0 -0.036017 0.421196 1.389762 6 6 0 -1.184743 -0.276440 1.069980 7 1 0 -1.163426 -1.350136 -1.096203 8 1 0 -2.144875 0.158360 -1.275971 9 1 0 -0.130818 1.478562 -1.567394 10 1 0 2.086010 0.537061 -1.276671 11 1 0 1.388102 -1.121557 -1.095891 12 1 0 1.388102 -1.121557 1.095891 13 1 0 2.086010 0.537061 1.276671 14 1 0 -0.130818 1.478562 1.567394 15 1 0 -2.144875 0.158360 1.275971 16 1 0 -1.163426 -1.350136 1.096203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381495 0.000000 3 C 2.412728 1.381423 0.000000 4 C 3.225022 2.802945 2.139997 0.000000 5 C 2.802962 2.779523 2.802945 1.381423 0.000000 6 C 2.139961 2.802962 3.225022 2.412728 1.381495 7 H 1.074228 2.120105 2.708349 3.467981 3.254027 8 H 1.073935 2.128218 3.376674 4.106468 3.409179 9 H 2.106706 1.076366 2.106724 3.338671 3.141939 10 H 3.376734 2.128195 1.073942 2.572450 3.409734 11 H 2.708215 2.120038 1.074252 2.417525 3.253717 12 H 3.467673 3.253717 2.417525 1.074252 2.120038 13 H 4.106870 3.409734 2.572450 1.073942 2.128195 14 H 3.338642 3.141939 3.338671 2.106724 1.076366 15 H 2.571846 3.409179 4.106468 3.376674 2.128218 16 H 2.417774 3.254027 3.467981 2.708349 2.120105 6 7 8 9 10 6 C 0.000000 7 H 2.417774 0.000000 8 H 2.571846 1.808624 0.000000 9 H 3.338642 3.047923 2.425755 0.000000 10 H 4.106870 3.762036 4.247800 2.425958 0.000000 11 H 3.467673 2.561746 3.761986 3.047959 1.808528 12 H 2.708215 3.371620 4.443630 4.020053 2.977775 13 H 3.376734 4.444196 4.955783 3.726857 2.553343 14 H 2.106706 4.020269 3.726136 3.134788 3.726857 15 H 1.073935 2.977585 2.551943 3.726136 4.955783 16 H 1.074228 2.192406 2.977585 4.020269 4.444196 11 12 13 14 15 11 H 0.000000 12 H 2.191783 0.000000 13 H 2.977775 1.808528 0.000000 14 H 4.020053 3.047959 2.425958 0.000000 15 H 4.443630 3.761986 4.247800 2.425755 0.000000 16 H 3.371620 2.561746 3.762036 3.047923 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691819 -1.004255 1.069980 2 6 0 0.371605 -0.182430 1.389762 3 6 0 0.371605 1.161475 1.069999 4 6 0 0.371605 1.161475 -1.069999 5 6 0 0.371605 -0.182430 -1.389762 6 6 0 -0.691819 -1.004255 -1.069980 7 1 0 -1.686336 -0.599020 1.096203 8 1 0 -0.630566 -2.056468 1.275971 9 1 0 1.324507 -0.650392 1.567394 10 1 0 1.241323 1.756646 1.276671 11 1 0 -0.557270 1.700491 1.095891 12 1 0 -0.557270 1.700491 -1.095891 13 1 0 1.241323 1.756646 -1.276671 14 1 0 1.324507 -0.650392 -1.567394 15 1 0 -0.630566 -2.056468 -1.275971 16 1 0 -1.686336 -0.599020 -1.096203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350094 3.7586990 2.3802216 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8318082511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the checkpoint file: D:\Module3\hexadiene\nm607_boat_op tfreq2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687257. SCF Done: E(RHF) = -231.602802419 A.U. after 1 cycles Convg = 0.2946D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652268. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 4.17D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.09D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652460. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.01D-02 1.26D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.85D-03 2.58D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.63D-05 1.31D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.46D-07 1.56D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.26D-09 1.96D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.69D-11 1.33D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.57D-13 1.13D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.96D-15 8.91D-09. Inverted reduced A of dimension 170 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94467 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62739 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54063 -0.52290 -0.50443 -0.48519 Alpha occ. eigenvalues -- -0.47663 -0.31348 -0.29212 Alpha virt. eigenvalues -- 0.14563 0.17068 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37640 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42536 0.43026 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63304 0.84105 0.87177 0.96817 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00490 1.01015 1.07036 Alpha virt. eigenvalues -- 1.08305 1.09473 1.12984 1.16178 1.18653 Alpha virt. eigenvalues -- 1.25689 1.25786 1.31743 1.32587 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37361 1.40833 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46683 1.47397 1.61231 1.78594 Alpha virt. eigenvalues -- 1.84860 1.86658 1.97389 2.11072 2.63455 Alpha virt. eigenvalues -- 2.69579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342145 0.439214 -0.105822 -0.020007 -0.032997 0.081177 2 C 0.439214 5.282008 0.439247 -0.032993 -0.086040 -0.032997 3 C -0.105822 0.439247 5.342099 0.081146 -0.032993 -0.020007 4 C -0.020007 -0.032993 0.081146 5.342099 0.439247 -0.105822 5 C -0.032997 -0.086040 -0.032993 0.439247 5.282008 0.439214 6 C 0.081177 -0.032997 -0.020007 -0.105822 0.439214 5.342145 7 H 0.395196 -0.054298 0.000910 0.000332 -0.000076 -0.016279 8 H 0.392454 -0.044226 0.003247 0.000120 0.000418 -0.009496 9 H -0.043453 0.407754 -0.043446 0.000472 -0.000294 0.000475 10 H 0.003246 -0.044219 0.392459 -0.009480 0.000416 0.000120 11 H 0.000910 -0.054315 0.395200 -0.016299 -0.000075 0.000333 12 H 0.000333 -0.000075 -0.016299 0.395200 -0.054315 0.000910 13 H 0.000120 0.000416 -0.009480 0.392459 -0.044219 0.003246 14 H 0.000475 -0.000294 0.000472 -0.043446 0.407754 -0.043453 15 H -0.009496 0.000418 0.000120 0.003247 -0.044226 0.392454 16 H -0.016279 -0.000076 0.000332 0.000910 -0.054298 0.395196 7 8 9 10 11 12 1 C 0.395196 0.392454 -0.043453 0.003246 0.000910 0.000333 2 C -0.054298 -0.044226 0.407754 -0.044219 -0.054315 -0.000075 3 C 0.000910 0.003247 -0.043446 0.392459 0.395200 -0.016299 4 C 0.000332 0.000120 0.000472 -0.009480 -0.016299 0.395200 5 C -0.000076 0.000418 -0.000294 0.000416 -0.000075 -0.054315 6 C -0.016279 -0.009496 0.000475 0.000120 0.000333 0.000910 7 H 0.477393 -0.023480 0.002372 -0.000029 0.001744 -0.000069 8 H -0.023480 0.468332 -0.002368 -0.000059 -0.000029 -0.000004 9 H 0.002372 -0.002368 0.469691 -0.002368 0.002373 -0.000006 10 H -0.000029 -0.000059 -0.002368 0.468341 -0.023492 0.000226 11 H 0.001744 -0.000029 0.002373 -0.023492 0.477459 -0.001577 12 H -0.000069 -0.000004 -0.000006 0.000226 -0.001577 0.477459 13 H -0.000004 -0.000001 -0.000007 -0.000081 0.000226 -0.023492 14 H -0.000006 -0.000007 0.000041 -0.000007 -0.000006 0.002373 15 H 0.000226 -0.000081 -0.000007 -0.000001 -0.000004 -0.000029 16 H -0.001575 0.000226 -0.000006 -0.000004 -0.000069 0.001744 13 14 15 16 1 C 0.000120 0.000475 -0.009496 -0.016279 2 C 0.000416 -0.000294 0.000418 -0.000076 3 C -0.009480 0.000472 0.000120 0.000332 4 C 0.392459 -0.043446 0.003247 0.000910 5 C -0.044219 0.407754 -0.044226 -0.054298 6 C 0.003246 -0.043453 0.392454 0.395196 7 H -0.000004 -0.000006 0.000226 -0.001575 8 H -0.000001 -0.000007 -0.000081 0.000226 9 H -0.000007 0.000041 -0.000007 -0.000006 10 H -0.000081 -0.000007 -0.000001 -0.000004 11 H 0.000226 -0.000006 -0.000004 -0.000069 12 H -0.023492 0.002373 -0.000029 0.001744 13 H 0.468341 -0.002368 -0.000059 -0.000029 14 H -0.002368 0.469691 -0.002368 0.002372 15 H -0.000059 -0.002368 0.468332 -0.023480 16 H -0.000029 0.002372 -0.023480 0.477393 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.219523 3 C -0.427184 4 C -0.427184 5 C -0.219523 6 C -0.427217 7 H 0.217643 8 H 0.214953 9 H 0.208776 10 H 0.214930 11 H 0.217621 12 H 0.217621 13 H 0.214930 14 H 0.208776 15 H 0.214953 16 H 0.217643 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 2 C -0.010747 3 C 0.005367 4 C 0.005367 5 C -0.010747 6 C 0.005380 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064333 2 C -0.168877 3 C 0.064405 4 C 0.064405 5 C -0.168877 6 C 0.064333 7 H 0.003698 8 H 0.004942 9 H 0.022912 10 H 0.004914 11 H 0.003674 12 H 0.003674 13 H 0.004914 14 H 0.022912 15 H 0.004942 16 H 0.003698 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072972 2 C -0.145964 3 C 0.072993 4 C 0.072993 5 C -0.145964 6 C 0.072972 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1423 Y= 0.0695 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0607 YY= -35.7978 ZZ= -44.8212 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8326 YY= 3.0954 ZZ= -5.9280 XY= 0.1686 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2818 YYY= -1.3929 ZZZ= 0.0000 XYY= 0.2868 XXY= 1.3876 XXZ= 0.0000 XZZ= 2.0242 YZZ= -0.9882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5648 YYYY= -267.2449 ZZZZ= -435.1717 XXXY= -44.7586 XXXZ= 0.0000 YYYX= -41.7358 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2800 XXZZ= -83.8532 YYZZ= -108.6095 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0104 N-N= 2.288318082511D+02 E-N=-9.960092427441D+02 KE= 2.312134689567D+02 Symmetry A' KE= 1.154366093793D+02 Symmetry A" KE= 1.157768595774D+02 Exact polarizability: 54.975 9.457 69.596 0.000 0.000 63.748 Approx polarizability: 52.753 10.509 68.999 0.000 0.000 59.555 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0860 -1.3187 -0.0038 0.0001 0.0005 1.1581 Low frequencies --- 3.7501 155.3068 382.0092 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4887391 0.9956094 6.2448424 Diagonal vibrational hyperpolarizability: -4.9512721 10.8014554 0.0000000 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 -- -840.0860 155.3068 382.0092 Red. masses -- 8.4510 2.2249 5.3900 Frc consts -- 3.5141 0.0316 0.4634 IR Inten -- 1.6160 0.0000 0.0605 Raman Activ -- 27.0197 0.1943 42.1010 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.40 0.12 -0.11 0.01 0.00 -0.01 0.29 2 6 -0.05 -0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 0.07 -0.40 -0.16 0.03 -0.01 0.01 0.01 0.29 4 6 0.00 0.07 0.40 0.16 -0.03 -0.01 0.01 0.01 -0.29 5 6 -0.05 -0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 0.05 0.04 -0.40 -0.12 0.11 0.01 0.00 -0.01 -0.29 7 1 0.05 0.04 -0.27 0.06 -0.27 0.12 0.00 0.00 0.08 8 1 0.02 -0.03 0.02 0.31 -0.11 -0.05 -0.02 -0.01 0.28 9 1 -0.02 -0.05 0.00 0.08 0.17 0.00 -0.03 0.01 0.36 10 1 -0.03 0.00 -0.02 -0.28 0.18 0.05 0.00 0.02 0.28 11 1 0.00 0.07 0.27 -0.25 -0.12 -0.12 0.00 0.00 0.08 12 1 0.00 0.07 -0.27 0.25 0.12 -0.12 0.00 0.00 -0.08 13 1 -0.03 0.00 0.02 0.28 -0.18 0.05 0.00 0.02 -0.28 14 1 -0.02 -0.05 0.00 -0.08 -0.17 0.00 -0.03 0.01 -0.36 15 1 0.02 -0.03 -0.02 -0.31 0.11 -0.05 -0.02 -0.01 -0.28 16 1 0.05 0.04 0.27 -0.06 0.27 0.12 0.00 0.00 -0.08 4 5 6 A" A" A' Frequencies -- 395.2214 441.9089 459.3169 Red. masses -- 4.5464 2.1409 2.1543 Frc consts -- 0.4184 0.2463 0.2678 IR Inten -- 0.0000 12.2062 0.0035 Raman Activ -- 21.0847 18.1809 1.7890 Depolar (P) -- 0.7500 0.7500 0.1174 Depolar (U) -- 0.8571 0.8571 0.2101 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.21 0.08 -0.04 -0.08 0.02 -0.06 -0.07 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 0.05 0.14 3 6 0.03 0.17 0.21 0.08 -0.04 -0.08 0.07 0.02 -0.07 4 6 -0.03 -0.17 0.21 -0.08 0.04 -0.08 0.07 0.02 0.07 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 0.05 -0.14 6 6 -0.11 -0.13 -0.21 -0.08 0.04 -0.08 0.02 -0.06 0.07 7 1 0.11 0.13 -0.22 0.05 -0.10 -0.24 -0.04 -0.21 -0.18 8 1 0.10 0.12 -0.23 0.08 -0.04 -0.04 0.13 -0.04 0.03 9 1 0.07 0.15 0.00 -0.06 0.03 0.54 -0.16 0.08 0.47 10 1 0.04 0.16 0.23 0.08 -0.04 -0.04 0.11 -0.08 0.03 11 1 0.04 0.17 0.22 0.11 0.02 -0.24 0.14 0.16 -0.18 12 1 -0.04 -0.17 0.22 -0.11 -0.02 -0.24 0.14 0.16 0.18 13 1 -0.04 -0.16 0.23 -0.08 0.04 -0.04 0.11 -0.08 -0.03 14 1 -0.07 -0.15 0.00 0.06 -0.03 0.54 -0.16 0.08 -0.47 15 1 -0.10 -0.12 -0.23 -0.08 0.04 -0.04 0.13 -0.04 -0.03 16 1 -0.11 -0.13 -0.22 -0.05 0.10 -0.24 -0.04 -0.21 0.18 7 8 9 A" A' A' Frequencies -- 459.8192 494.2686 858.4607 Red. masses -- 1.7179 1.8144 1.4368 Frc consts -- 0.2140 0.2612 0.6239 IR Inten -- 2.7722 0.0416 0.1338 Raman Activ -- 0.6427 8.2070 5.1410 Depolar (P) -- 0.7500 0.1988 0.7301 Depolar (U) -- 0.8571 0.3316 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.02 0.08 -0.05 0.00 0.04 0.00 2 6 0.11 -0.05 0.03 0.07 -0.04 0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 -0.01 -0.05 -0.07 -0.05 -0.03 -0.03 0.00 4 6 0.06 0.07 -0.01 -0.05 -0.07 0.05 -0.03 -0.03 0.00 5 6 -0.11 0.05 0.03 0.07 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 -0.02 0.02 0.08 0.05 0.00 0.04 0.00 7 1 0.12 0.35 -0.09 0.11 0.30 -0.12 -0.04 -0.07 0.22 8 1 -0.27 0.09 0.03 -0.24 0.08 0.01 0.13 -0.03 -0.37 9 1 0.09 -0.04 0.13 0.04 -0.02 0.31 0.06 -0.03 -0.23 10 1 -0.23 0.16 0.03 -0.21 0.14 0.01 0.10 -0.08 -0.39 11 1 -0.20 -0.30 -0.09 -0.17 -0.27 -0.12 0.03 0.07 0.21 12 1 0.20 0.30 -0.09 -0.17 -0.27 0.12 0.03 0.07 -0.21 13 1 0.23 -0.16 0.03 -0.21 0.14 -0.01 0.10 -0.08 0.39 14 1 -0.09 0.04 0.13 0.04 -0.02 -0.31 0.06 -0.03 0.23 15 1 0.27 -0.09 0.03 -0.24 0.08 -0.01 0.13 -0.03 0.37 16 1 -0.12 -0.35 -0.09 0.11 0.30 0.12 -0.04 -0.07 -0.22 10 11 12 A' A" A' Frequencies -- 865.4263 872.0641 886.0741 Red. masses -- 1.2604 1.4578 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.8919 71.8129 7.4095 Raman Activ -- 1.1352 6.2415 0.6253 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.01 0.03 -0.03 -0.02 0.03 0.01 2 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 3 6 -0.02 0.04 0.04 -0.03 -0.02 -0.03 0.04 0.00 -0.01 4 6 -0.02 0.04 -0.04 0.03 0.02 -0.03 0.04 0.00 0.01 5 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 6 6 0.04 0.01 0.04 0.01 -0.03 -0.03 -0.02 0.03 -0.01 7 1 0.08 0.09 -0.37 -0.02 -0.01 0.12 -0.09 -0.15 0.18 8 1 -0.06 -0.04 -0.30 0.03 -0.03 -0.38 0.21 -0.03 -0.37 9 1 -0.03 -0.06 0.00 0.08 -0.04 -0.39 -0.04 -0.08 0.00 10 1 0.01 -0.08 0.28 0.04 -0.01 -0.38 -0.15 0.15 0.37 11 1 0.03 0.12 0.37 -0.01 0.02 0.12 -0.07 -0.17 -0.18 12 1 0.03 0.12 -0.37 0.01 -0.02 0.12 -0.07 -0.17 0.18 13 1 0.01 -0.08 -0.28 -0.04 0.01 -0.38 -0.15 0.15 -0.37 14 1 -0.03 -0.06 0.00 -0.08 0.04 -0.39 -0.04 -0.08 0.00 15 1 -0.06 -0.04 0.30 -0.03 0.03 -0.38 0.21 -0.03 0.37 16 1 0.08 0.09 0.37 0.02 0.01 0.12 -0.09 -0.15 -0.18 13 14 15 A" A" A' Frequencies -- 981.2361 1085.2221 1105.8176 Red. masses -- 1.2295 1.0423 1.8280 Frc consts -- 0.6975 0.7232 1.3170 IR Inten -- 0.0000 0.0000 2.6440 Raman Activ -- 0.7786 3.8300 7.1387 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 -0.02 0.02 -0.01 0.04 0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.11 3 6 -0.07 0.00 0.00 0.03 0.00 0.01 -0.05 -0.09 0.04 4 6 0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 -0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.11 6 6 -0.05 0.05 0.00 0.02 -0.02 -0.01 0.04 0.10 -0.04 7 1 0.13 0.16 -0.27 -0.12 -0.23 -0.24 -0.02 -0.07 -0.09 8 1 -0.22 -0.02 0.27 0.20 0.08 0.25 0.30 0.08 -0.18 9 1 0.06 0.13 0.00 -0.09 -0.17 0.00 -0.10 0.05 0.41 10 1 0.12 -0.18 -0.27 -0.06 0.20 -0.25 0.12 -0.29 -0.18 11 1 0.05 0.20 0.27 -0.11 -0.23 0.24 0.04 0.06 -0.09 12 1 -0.05 -0.20 0.27 0.11 0.23 0.24 0.04 0.06 0.09 13 1 -0.12 0.18 -0.27 0.06 -0.20 -0.25 0.12 -0.29 0.18 14 1 -0.06 -0.13 0.00 0.09 0.17 0.00 -0.10 0.05 -0.41 15 1 0.22 0.02 0.27 -0.20 -0.08 0.25 0.30 0.08 0.18 16 1 -0.13 -0.16 -0.27 0.12 0.23 -0.24 -0.02 -0.07 0.09 16 17 18 A' A" A' Frequencies -- 1119.2857 1131.1199 1160.6903 Red. masses -- 1.0766 1.9131 1.2597 Frc consts -- 0.7947 1.4421 0.9998 IR Inten -- 0.2039 26.4765 0.1530 Raman Activ -- 0.0001 0.1137 19.3180 Depolar (P) -- 0.7500 0.7500 0.3199 Depolar (U) -- 0.8571 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.05 0.13 -0.01 0.03 0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.02 0.01 0.03 3 6 -0.04 0.00 -0.01 -0.07 -0.12 -0.01 -0.03 -0.06 -0.03 4 6 -0.04 0.00 0.01 0.07 0.12 -0.01 -0.03 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 -0.03 -0.02 0.01 -0.03 6 6 0.02 -0.03 -0.01 -0.05 -0.13 -0.01 0.03 0.05 0.03 7 1 0.12 0.22 0.25 -0.03 -0.08 0.17 0.00 -0.03 0.24 8 1 -0.21 -0.08 -0.19 0.38 0.17 0.05 0.18 0.14 0.36 9 1 0.12 0.24 0.00 -0.07 0.03 0.18 0.00 0.00 -0.13 10 1 0.07 -0.22 0.19 0.10 -0.40 0.05 0.00 -0.22 0.36 11 1 0.10 0.23 -0.25 0.05 0.07 0.17 0.02 0.02 0.24 12 1 0.10 0.23 0.25 -0.05 -0.07 0.17 0.02 0.02 -0.24 13 1 0.07 -0.22 -0.19 -0.10 0.40 0.05 0.00 -0.22 -0.36 14 1 0.12 0.24 0.00 0.07 -0.03 0.18 0.00 0.00 0.13 15 1 -0.21 -0.08 0.19 -0.38 -0.17 0.05 0.18 0.14 -0.36 16 1 0.12 0.22 -0.25 0.03 0.08 0.17 0.00 -0.03 -0.24 19 20 21 A" A' A" Frequencies -- 1162.5419 1188.1994 1198.1584 Red. masses -- 1.2212 1.2188 1.2364 Frc consts -- 0.9724 1.0138 1.0458 IR Inten -- 31.4970 0.0000 0.0001 Raman Activ -- 2.9782 5.4150 6.9376 Depolar (P) -- 0.7500 0.1496 0.7500 Depolar (U) -- 0.8571 0.2602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.04 -0.03 -0.02 0.00 -0.01 -0.07 2 6 -0.03 0.02 0.06 0.05 -0.02 -0.03 -0.01 -0.01 0.00 3 6 0.02 -0.03 -0.03 0.00 0.05 -0.02 0.00 -0.01 0.07 4 6 -0.02 0.03 -0.03 0.00 0.05 0.02 0.00 0.01 0.07 5 6 0.03 -0.02 0.06 0.05 -0.02 0.03 0.01 0.01 0.00 6 6 -0.03 0.00 -0.03 -0.04 -0.03 0.02 0.00 0.01 -0.07 7 1 0.04 0.01 -0.09 -0.03 -0.01 0.38 0.01 0.02 0.36 8 1 0.01 0.07 0.35 -0.04 -0.04 -0.03 -0.01 0.06 0.33 9 1 0.05 -0.02 -0.46 -0.02 0.01 0.44 -0.01 -0.01 0.00 10 1 -0.05 -0.06 0.35 0.00 0.06 -0.03 0.06 0.03 -0.33 11 1 0.02 -0.03 -0.09 -0.01 0.03 0.38 0.01 0.02 -0.36 12 1 -0.02 0.03 -0.09 -0.01 0.03 -0.38 -0.01 -0.02 -0.36 13 1 0.05 0.06 0.35 0.00 0.06 0.03 -0.06 -0.03 -0.33 14 1 -0.05 0.02 -0.46 -0.02 0.01 -0.44 0.01 0.01 0.00 15 1 -0.01 -0.07 0.35 -0.04 -0.04 0.03 0.01 -0.06 0.33 16 1 -0.04 -0.01 -0.09 -0.03 -0.01 -0.38 -0.01 -0.02 0.36 22 23 24 A" A' A" Frequencies -- 1218.4817 1396.4681 1403.1115 Red. masses -- 1.2706 1.4487 2.0928 Frc consts -- 1.1115 1.6645 2.4276 IR Inten -- 20.3720 3.5358 2.1037 Raman Activ -- 3.2412 7.0427 2.6133 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.07 -0.07 -0.02 0.02 0.09 -0.02 0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 -0.04 3 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 0.07 -0.06 0.03 4 6 0.01 0.03 0.07 0.03 -0.06 0.02 -0.07 0.06 0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 -0.04 6 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 -0.09 0.02 0.03 7 1 -0.02 -0.06 -0.45 -0.13 -0.15 -0.23 0.24 0.34 0.06 8 1 0.11 0.00 -0.13 -0.09 -0.05 -0.11 -0.06 -0.05 -0.15 9 1 0.02 -0.01 -0.15 0.22 0.45 0.00 -0.16 0.08 -0.04 10 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 0.08 -0.15 11 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 -0.12 -0.40 0.06 12 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 0.12 0.40 0.06 13 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 -0.08 -0.15 14 1 -0.02 0.01 -0.15 0.22 0.45 0.00 0.16 -0.08 -0.04 15 1 -0.11 0.00 -0.13 -0.09 -0.05 0.11 0.06 0.05 -0.15 16 1 0.02 0.06 -0.45 -0.13 -0.15 0.23 -0.24 -0.34 0.06 25 26 27 A' A" A' Frequencies -- 1417.6727 1423.5017 1582.9811 Red. masses -- 1.8757 1.3469 1.3354 Frc consts -- 2.2210 1.6080 1.9716 IR Inten -- 0.1057 0.0000 10.4198 Raman Activ -- 9.9371 8.8637 0.0172 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.01 -0.07 -0.01 -0.02 0.02 -0.02 0.02 2 6 0.14 -0.07 0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 -0.07 0.05 -0.01 0.03 -0.06 0.02 -0.03 0.01 -0.02 4 6 -0.07 0.05 0.01 -0.03 0.06 0.02 -0.03 0.01 0.02 5 6 0.14 -0.07 -0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 -0.08 0.03 0.01 0.07 0.01 -0.02 0.02 -0.02 -0.02 7 1 -0.22 -0.32 -0.20 -0.13 -0.15 -0.02 -0.04 -0.15 0.01 8 1 0.09 0.05 0.10 -0.08 -0.02 0.01 -0.30 -0.06 -0.08 9 1 0.15 -0.07 0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 10 1 0.02 -0.10 0.10 0.04 -0.07 -0.01 0.13 -0.28 0.08 11 1 0.12 0.38 -0.20 -0.04 -0.20 0.02 -0.09 -0.12 -0.01 12 1 0.12 0.38 0.20 0.04 0.20 0.02 -0.09 -0.12 0.01 13 1 0.02 -0.10 -0.10 -0.04 0.07 -0.01 0.13 -0.28 -0.08 14 1 0.15 -0.07 -0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 15 1 0.09 0.05 -0.10 0.08 0.02 0.01 -0.30 -0.06 0.08 16 1 -0.22 -0.32 0.20 0.13 0.15 -0.02 -0.04 -0.15 -0.01 28 29 30 A" A" A' Frequencies -- 1599.7479 1671.4500 1687.0271 Red. masses -- 1.1984 1.2690 1.4456 Frc consts -- 1.8070 2.0889 2.4240 IR Inten -- 0.0000 0.5773 1.6996 Raman Activ -- 9.3446 3.5427 20.9113 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.06 -0.04 -0.01 -0.08 -0.07 0.01 2 6 -0.04 -0.08 0.00 0.02 -0.01 0.02 0.05 0.07 0.01 3 6 0.02 -0.02 0.00 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 4 6 -0.02 0.02 0.00 0.01 -0.07 -0.01 -0.01 -0.04 0.02 5 6 0.04 0.08 0.00 -0.02 0.01 0.02 0.05 0.07 -0.01 6 6 0.03 0.00 0.00 0.06 0.04 -0.01 -0.08 -0.07 -0.01 7 1 0.08 0.25 -0.05 0.08 0.31 -0.04 0.13 0.44 -0.11 8 1 0.36 0.04 0.03 0.37 -0.01 0.03 0.42 -0.05 -0.05 9 1 0.13 0.26 0.00 0.03 -0.02 0.00 -0.08 -0.20 0.00 10 1 -0.19 0.31 -0.03 0.23 -0.29 0.03 -0.08 0.03 0.06 11 1 0.15 0.22 0.05 -0.20 -0.26 -0.04 0.08 0.12 0.05 12 1 -0.15 -0.22 0.05 0.20 0.26 -0.04 0.08 0.12 -0.05 13 1 0.19 -0.31 -0.03 -0.23 0.29 0.03 -0.08 0.03 -0.06 14 1 -0.13 -0.26 0.00 -0.03 0.02 0.00 -0.08 -0.20 0.00 15 1 -0.36 -0.04 0.03 -0.37 0.01 0.03 0.42 -0.05 0.05 16 1 -0.08 -0.25 -0.05 -0.08 -0.31 -0.04 0.13 0.44 0.11 31 32 33 A' A" A" Frequencies -- 1687.2066 1747.5188 3302.0492 Red. masses -- 1.2846 2.8538 1.0708 Frc consts -- 2.1545 5.1348 6.8788 IR Inten -- 6.8328 0.0000 0.3563 Raman Activ -- 13.0516 22.2337 20.5741 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.09 -0.10 -0.02 -0.01 -0.01 0.00 2 6 0.00 -0.05 0.02 0.10 0.20 0.00 -0.04 0.02 -0.01 3 6 0.00 0.09 0.00 -0.02 -0.13 0.02 0.00 0.02 0.00 4 6 0.00 0.09 0.00 0.02 0.13 0.02 0.00 -0.02 0.00 5 6 0.00 -0.05 -0.02 -0.10 -0.20 0.00 0.04 -0.02 -0.01 6 6 -0.03 -0.01 0.01 0.09 0.10 -0.02 0.01 0.01 0.00 7 1 0.04 0.15 -0.02 0.07 0.30 -0.01 0.16 -0.07 0.00 8 1 0.22 0.02 0.04 0.18 -0.09 -0.01 -0.02 0.24 -0.04 9 1 0.07 0.07 0.00 -0.17 -0.34 0.00 0.48 -0.23 0.09 10 1 0.29 -0.34 -0.01 -0.18 0.09 0.01 -0.22 -0.15 -0.05 11 1 -0.26 -0.35 -0.10 0.20 0.24 0.02 0.18 -0.10 0.00 12 1 -0.26 -0.35 0.10 -0.20 -0.24 0.02 -0.18 0.10 0.00 13 1 0.29 -0.34 0.01 0.18 -0.09 0.01 0.22 0.15 -0.05 14 1 0.07 0.07 0.00 0.17 0.34 0.00 -0.48 0.23 0.09 15 1 0.22 0.02 -0.04 -0.18 0.09 -0.01 0.02 -0.24 -0.04 16 1 0.04 0.15 0.02 -0.07 -0.30 -0.01 -0.16 0.07 0.00 34 35 36 A" A' A" Frequencies -- 3302.8711 3307.3594 3309.0084 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8065 6.9703 6.9385 IR Inten -- 0.0080 27.4263 31.1150 Raman Activ -- 26.9964 77.5130 2.2449 Depolar (P) -- 0.7500 0.7025 0.7500 Depolar (U) -- 0.8571 0.8253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 2 6 0.00 0.01 0.00 -0.05 0.02 -0.01 0.03 -0.02 0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 5 6 0.00 -0.01 0.00 -0.05 0.02 0.01 -0.03 0.02 0.01 6 6 0.03 0.02 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 7 1 0.36 -0.15 0.00 0.06 -0.02 0.00 0.33 -0.14 0.00 8 1 -0.03 0.31 -0.06 -0.01 0.17 -0.03 -0.02 0.20 -0.03 9 1 0.02 -0.01 0.00 0.58 -0.28 0.11 -0.37 0.18 -0.07 10 1 0.25 0.16 0.05 -0.15 -0.10 -0.03 -0.16 -0.10 -0.03 11 1 -0.34 0.19 0.00 0.05 -0.03 0.00 0.30 -0.17 0.00 12 1 0.34 -0.19 0.00 0.05 -0.03 0.00 -0.30 0.17 0.00 13 1 -0.25 -0.16 0.05 -0.15 -0.10 0.03 0.16 0.10 -0.03 14 1 -0.02 0.01 0.00 0.58 -0.28 -0.11 0.37 -0.18 -0.07 15 1 0.03 -0.31 -0.06 -0.01 0.17 0.03 0.02 -0.20 -0.03 16 1 -0.36 0.15 0.00 0.06 -0.02 0.00 -0.33 0.14 0.00 37 38 39 A' A' A" Frequencies -- 3317.4996 3324.6458 3379.7698 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8456 6.9321 7.5045 IR Inten -- 30.9551 1.0906 0.0011 Raman Activ -- 0.3049 362.0438 23.5009 Depolar (P) -- 0.6564 0.0785 0.7500 Depolar (U) -- 0.7926 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 0.02 0.00 0.02 -0.04 0.01 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 0.00 -0.05 -0.01 -0.01 4 6 0.00 0.03 -0.01 0.00 -0.03 0.00 0.05 0.01 -0.01 5 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.01 0.03 0.02 0.00 -0.02 0.04 0.01 7 1 -0.33 0.14 0.00 -0.33 0.14 0.00 -0.28 0.11 0.00 8 1 0.03 -0.33 0.06 0.02 -0.31 0.06 -0.02 0.38 -0.07 9 1 0.00 0.00 0.00 0.20 -0.10 0.04 0.00 0.00 0.00 10 1 -0.28 -0.18 -0.06 0.25 0.17 0.05 0.32 0.23 0.07 11 1 0.32 -0.18 0.00 -0.31 0.17 0.00 0.27 -0.16 0.00 12 1 0.32 -0.18 0.00 -0.31 0.17 0.00 -0.27 0.16 0.00 13 1 -0.28 -0.18 0.06 0.25 0.17 -0.05 -0.32 -0.23 0.07 14 1 0.00 0.00 0.00 0.20 -0.10 -0.04 0.00 0.00 0.00 15 1 0.03 -0.33 -0.06 0.02 -0.31 -0.06 0.02 -0.38 -0.07 16 1 -0.33 0.14 0.00 -0.33 0.14 0.00 0.28 -0.11 0.00 40 41 42 A" A' A' Frequencies -- 3383.8780 3396.8205 3403.6534 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5754 12.5488 40.1105 Raman Activ -- 36.0743 92.0280 97.7123 Depolar (P) -- 0.7500 0.7499 0.6041 Depolar (U) -- 0.8571 0.8571 0.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.05 0.01 0.01 0.05 0.00 0.01 0.05 0.00 0.00 4 6 -0.05 -0.01 0.01 0.05 0.00 -0.01 0.05 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.02 0.04 0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 7 1 -0.29 0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 8 1 -0.02 0.38 -0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 9 1 -0.13 0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 -0.02 10 1 -0.30 -0.21 -0.07 -0.30 -0.21 -0.07 -0.28 -0.19 -0.06 11 1 -0.25 0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 12 1 0.25 -0.15 0.00 -0.30 0.18 0.00 -0.29 0.17 0.00 13 1 0.30 0.21 -0.07 -0.30 -0.21 0.07 -0.28 -0.19 0.06 14 1 0.13 -0.07 -0.03 0.00 0.00 0.00 -0.11 0.06 0.02 15 1 0.02 -0.38 -0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 16 1 0.29 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.13 0.00 ------------------- - 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 -- 397.95754 480.15051 758.22404 X 0.00000 0.44074 0.89763 Y 0.00000 0.89763 -0.44074 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53501 3.75870 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.5 (Joules/Mol) 95.30222 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.63 568.63 635.81 660.85 (Kelvin) 661.58 711.14 1235.13 1245.15 1254.70 1274.86 1411.78 1561.39 1591.02 1610.40 1627.43 1669.97 1672.64 1709.55 1723.88 1753.12 2009.20 2018.76 2039.71 2048.10 2277.55 2301.68 2404.84 2427.25 2427.51 2514.29 4750.91 4752.09 4758.55 4760.92 4773.14 4783.42 4862.73 4868.64 4887.26 4897.09 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257565D-56 -56.589112 -130.301247 Total V=0 0.185274D+14 13.267813 30.550269 Vib (Bot) 0.646752D-69 -69.189262 -159.314163 Vib (Bot) 1 0.130357D+01 0.115135 0.265107 Vib (Bot) 2 0.472636D+00 -0.325473 -0.749430 Vib (Bot) 3 0.452550D+00 -0.344333 -0.792856 Vib (Bot) 4 0.390597D+00 -0.408271 -0.940079 Vib (Bot) 5 0.370516D+00 -0.431193 -0.992859 Vib (Bot) 6 0.369957D+00 -0.431848 -0.994367 Vib (Bot) 7 0.334205D+00 -0.475986 -1.095999 Vib (V=0) 0.465226D+01 0.667664 1.537353 Vib (V=0) 1 0.189617D+01 0.277878 0.639837 Vib (V=0) 2 0.118803D+01 0.074827 0.172296 Vib (V=0) 3 0.117439D+01 0.069812 0.160749 Vib (V=0) 4 0.113448D+01 0.054797 0.126175 Vib (V=0) 5 0.112232D+01 0.050117 0.115398 Vib (V=0) 6 0.112199D+01 0.049988 0.115102 Vib (V=0) 7 0.110141D+01 0.041949 0.096591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134352 11.822283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026707 0.000059037 0.000031093 2 6 -0.000042897 -0.000056168 -0.000043431 3 6 0.000019926 -0.000000958 -0.000030638 4 6 0.000019926 -0.000000958 0.000030638 5 6 -0.000042897 -0.000056168 0.000043431 6 6 0.000026707 0.000059037 -0.000031093 7 1 -0.000001348 -0.000010835 0.000002736 8 1 0.000002696 -0.000008823 -0.000021901 9 1 0.000008852 0.000001483 0.000021851 10 1 -0.000006255 0.000013038 0.000025024 11 1 -0.000007680 0.000003225 -0.000007973 12 1 -0.000007680 0.000003225 0.000007973 13 1 -0.000006255 0.000013038 -0.000025024 14 1 0.000008852 0.000001483 -0.000021851 15 1 0.000002696 -0.000008823 0.000021901 16 1 -0.000001348 -0.000010835 -0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059037 RMS 0.000025496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038387 RMS 0.000010217 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 --- -0.07805 0.00294 0.00917 0.01562 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08520 0.08741 0.10156 0.13076 0.13197 Eigenvalues --- 0.14245 0.16301 0.22102 0.38558 0.38613 Eigenvalues --- 0.38965 0.39089 0.39276 0.39610 0.39767 Eigenvalues --- 0.39803 0.39882 0.40185 0.40264 0.48017 Eigenvalues --- 0.48499 0.577741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R12 R1 R9 1 0.55522 -0.55517 0.15002 0.15002 -0.14997 R4 D2 D29 D10 D23 1 -0.14997 -0.11750 0.11750 -0.11739 0.11739 Angle between quadratic step and forces= 43.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020957 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00004 0.00000 -0.00009 -0.00009 2.61055 R2 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.61051 0.00000 0.00000 0.00004 0.00004 2.61055 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R6 4.04401 0.00001 0.00000 -0.00003 -0.00003 4.04398 R7 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61051 0.00000 0.00000 0.00004 0.00004 2.61055 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61065 -0.00004 0.00000 -0.00009 -0.00009 2.61055 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R15 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R16 4.04394 0.00001 0.00000 0.00004 0.00004 4.04398 A1 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A2 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A3 2.00174 0.00000 0.00000 -0.00008 -0.00008 2.00165 A4 2.12368 0.00002 0.00000 0.00011 0.00011 2.12379 A5 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A6 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A7 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A8 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A9 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A10 1.76445 -0.00001 0.00000 -0.00039 -0.00039 1.76406 A11 1.59490 0.00001 0.00000 0.00022 0.00022 1.59512 A12 2.00153 0.00001 0.00000 0.00013 0.00013 2.00165 A13 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A14 1.59490 0.00001 0.00000 0.00022 0.00022 1.59512 A15 1.76445 -0.00001 0.00000 -0.00039 -0.00039 1.76406 A16 2.07436 0.00000 0.00000 0.00002 0.00002 2.07439 A17 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A18 2.00153 0.00001 0.00000 0.00013 0.00013 2.00165 A19 2.12368 0.00002 0.00000 0.00011 0.00011 2.12379 A20 2.05009 -0.00002 0.00000 -0.00020 -0.00020 2.04989 A21 2.04996 -0.00001 0.00000 -0.00007 -0.00007 2.04989 A22 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A23 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A24 2.00174 0.00000 0.00000 -0.00008 -0.00008 2.00165 A25 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A26 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A27 1.76380 0.00001 0.00000 0.00026 0.00026 1.76406 A28 1.80439 0.00000 0.00000 0.00003 0.00003 1.80442 A29 1.76380 0.00001 0.00000 0.00026 0.00026 1.76406 A30 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 D1 -0.60097 -0.00001 0.00000 -0.00003 -0.00003 -0.60100 D2 2.91356 0.00001 0.00000 0.00048 0.00048 2.91404 D3 3.07173 0.00001 0.00000 0.00022 0.00022 3.07194 D4 0.30306 0.00002 0.00000 0.00073 0.00073 0.30379 D5 -1.13027 0.00001 0.00000 0.00012 0.00012 -1.13015 D6 -3.07256 0.00002 0.00000 0.00061 0.00061 -3.07194 D7 0.60059 0.00001 0.00000 0.00041 0.00041 0.60100 D8 1.63837 0.00000 0.00000 -0.00036 -0.00036 1.63801 D9 -0.30392 0.00001 0.00000 0.00013 0.00013 -0.30379 D10 -2.91396 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09660 0.00000 0.00000 0.00009 0.00009 2.09669 D13 -2.17093 0.00000 0.00000 0.00023 0.00023 -2.17070 D14 2.17093 0.00000 0.00000 -0.00023 -0.00023 2.17070 D15 -2.01566 -0.00001 0.00000 -0.00013 -0.00013 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09660 0.00000 0.00000 -0.00009 -0.00009 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01566 0.00001 0.00000 0.00013 0.00013 2.01580 D20 1.13027 -0.00001 0.00000 -0.00012 -0.00012 1.13015 D21 -1.63837 0.00000 0.00000 0.00036 0.00036 -1.63801 D22 -0.60059 -0.00001 0.00000 -0.00041 -0.00041 -0.60100 D23 2.91396 0.00000 0.00000 0.00007 0.00007 2.91404 D24 3.07256 -0.00002 0.00000 -0.00061 -0.00061 3.07194 D25 0.30392 -0.00001 0.00000 -0.00013 -0.00013 0.30379 D26 -3.07173 -0.00001 0.00000 -0.00022 -0.00022 -3.07194 D27 0.60097 0.00001 0.00000 0.00003 0.00003 0.60100 D28 -0.30306 -0.00002 0.00000 -0.00073 -0.00073 -0.30379 D29 -2.91356 -0.00001 0.00000 -0.00048 -0.00048 -2.91404 D30 1.13027 -0.00001 0.00000 -0.00012 -0.00012 1.13015 D31 -1.63839 0.00001 0.00000 0.00039 0.00039 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17059 0.00000 0.00000 0.00011 0.00011 2.17070 D34 -2.09672 0.00000 0.00000 0.00003 0.00003 -2.09669 D35 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09669 D36 -2.01587 0.00000 0.00000 0.00008 0.00008 -2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.17059 0.00000 0.00000 -0.00011 -0.00011 -2.17070 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01587 0.00000 0.00000 -0.00008 -0.00008 2.01580 D41 -1.13027 0.00001 0.00000 0.00012 0.00012 -1.13015 D42 1.63839 -0.00001 0.00000 -0.00039 -0.00039 1.63801 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-7.180119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0739 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0739 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0742 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8544 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6398 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.691 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.678 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.454 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4616 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3838 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.6431 -DE/DX = 0.0 ! ! A9 A(2,3,11) 118.8523 -DE/DX = 0.0 ! ! A10 A(4,3,10) 101.0954 -DE/DX = 0.0 ! ! A11 A(4,3,11) 91.3811 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.679 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3838 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3811 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0954 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8523 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6431 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.679 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.678 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4616 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.454 -DE/DX = 0.0 ! ! A22 A(5,6,15) 119.6398 -DE/DX = 0.0 ! ! A23 A(5,6,16) 118.8544 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.691 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3839 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3988 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0584 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3839 -DE/DX = 0.0 ! ! A29 A(1,6,15) 101.0584 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.3988 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4328 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 166.9345 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 175.9969 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 17.3643 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7595 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -176.0445 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 34.4112 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8716 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -17.4134 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -166.9577 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 120.1261 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -124.3849 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 124.3849 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -115.489 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -120.1261 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 0.0 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 115.489 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7595 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.8716 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -34.4112 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 166.9577 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 176.0445 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 17.4134 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -175.9969 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 34.4328 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -17.3643 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -166.9345 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7596 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8731 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) 124.3656 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) -120.1334 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.1334 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) -115.501 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) 0.0 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -124.3656 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 0.0 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 115.501 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7596 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-09|Freq|RHF|3-21G|C6H10|NM607|11-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||boat frequen cy and optimization 2||0,1|C,-1.1847431076,-0.2764396547,-1.0699803066 |C,-0.0360165476,0.421195918,-1.3897615513|C,1.2183578683,-0.061116551 2,-1.0699987064|C,1.2183578727,-0.0611165368,1.0699987018|C,-0.0360165 418,0.4211959367,1.3897615455|C,-1.1847431032,-0.2764396403,1.06998031 5|H,-1.163425923,-1.3501362191,-1.0962029666|H,-2.1448748026,0.1583601 914,-1.2759714434|H,-0.1308178288,1.4785619393,-1.5673941939|H,2.08601 02748,0.5370607544,-1.2766713726|H,1.3881017624,-1.1215574715,-1.09589 13563|H,1.388101767,-1.1215574568,1.0958913654|H,2.0860102801,0.537060 7716,1.2766713564|H,-0.1308178223,1.4785619604,1.5673941743|H,-2.14487 47972,0.1583602085,1.2759714499|H,-1.1634259184,-1.3501362044,1.096202 9894||Version=IA32W-G09RevA.02|State=1-A'|HF=-231.6028024|RMSD=2.946e- 010|RMSF=2.550e-005|ZeroPoint=0.1518737|Thermal=0.1575025|Dipole=0.005 4061,-0.0620793,0.|DipoleDeriv=0.0617472,-0.0382585,-0.0252117,-0.0348 547,0.058184,0.1802345,0.0734449,-0.0298962,0.0730669,-0.0703576,-0.01 78044,0.0230865,-0.0177974,0.1273498,-0.2590738,-0.0002202,0.0025818,- 0.5636224,0.0488151,0.0365429,-0.0071102,0.0330054,0.0710713,0.1819384 ,-0.0670953,-0.0426636,0.0733292,0.0488151,0.0365429,0.0071102,0.03300 54,0.0710713,-0.1819384,0.0670953,0.0426636,0.0733292,-0.0703576,-0.01 78044,-0.0230865,-0.0177974,0.1273498,0.2590738,0.0002202,-0.0025818,- 0.5636224,0.0617472,-0.0382585,0.0252117,-0.0348547,0.058184,-0.180234 5,-0.0734449,0.0298962,0.0730669,0.0252296,0.0293863,-0.0108771,-0.019 1014,-0.091929,-0.0336963,-0.0460686,0.0029709,0.0777922,-0.0724876,0. 0349776,-0.0651171,0.0479127,0.032971,0.0116601,-0.0942176,0.0103186,0 .0543411,0.0383476,0.0145695,-0.009892,0.0145452,-0.1227524,0.1104909, -0.0006065,0.006761,0.1531418,-0.0546428,-0.0508216,0.0620379,-0.06365 76,0.015217,0.0230165,0.0911041,0.0270009,0.0541664,0.0233484,-0.00859 16,0.016696,0.0399478,-0.0901117,-0.0311923,0.0448279,0.0111705,0.0777 846,0.0233484,-0.0085916,-0.016696,0.0399478,-0.0901117,0.0311923,-0.0 448279,-0.0111705,0.0777846,-0.0546428,-0.0508216,-0.0620379,-0.063657 6,0.015217,-0.0230165,-0.0911041,-0.0270009,0.0541664,0.0383476,0.0145 695,0.009892,0.0145452,-0.1227524,-0.1104909,0.0006065,-0.006761,0.153 1418,-0.0724875,0.0349776,0.0651171,0.0479127,0.032971,-0.0116601,0.09 42176,-0.0103186,0.0543411,0.0252296,0.0293863,0.0108771,-0.0191014,-0 .091929,0.0336963,0.0460686,-0.0029709,0.0777922|Polar=74.0480494,2.12 29162,50.5224029,0.,0.,63.747833|PolarDeriv=0.315338,1.1406016,-0.1995 586,-4.6471275,-0.358829,-1.5381856,-3.296969,1.7876439,4.1207331,-3.1 132831,-0.5112721,-1.8336748,-3.3138321,-7.0040039,-0.4251075,-1.21989 5,-1.7206486,-8.7045735,0.5607445,-4.7846693,-0.4272821,7.0296256,0.63 68191,-0.1361345,3.2963767,0.2964647,-4.8244915,0.6358185,-0.0175647,1 .5417206,3.5114305,0.3540353,-0.4167904,-0.2138859,2.3908367,-7.015511 1,-0.2525047,1.4930586,-0.0044437,-5.1185151,-0.4737653,1.8345078,-2.5 241118,-2.7488722,3.3155317,2.2829154,-0.0349135,-1.5340381,-5.663239, 6.0574473,1.9348501,1.5038216,-1.4778081,-8.6921777,-0.2525046,1.49305 86,-0.0044437,5.1185151,0.4737654,1.8345078,-2.5241117,-2.7488723,3.31 55317,-2.2829153,0.0349134,-1.5340379,5.663239,-6.0574472,-1.9348502,1 .5038217,-1.4778079,8.6921777,0.5607444,-4.7846694,-0.4272822,-7.02962 56,-0.6368191,-0.1361344,3.2963766,0.2964647,-4.8244915,-0.6358185,0.0 175648,1.5417207,-3.5114306,-0.3540353,0.4167905,-0.2138858,2.3908368, 7.015511,0.3153381,1.1406017,-0.1995586,4.6471275,0.358829,-1.5381856, -3.296969,1.787644,4.1207331,3.1132831,0.511272,-1.8336747,3.3138321,7 .0040039,0.4251074,-1.2198951,-1.7206485,8.7045735,-1.474125,-1.313185 7,-0.01764,-0.7622397,-0.1278541,0.1099159,-0.9294159,-1.9105841,-6.74 2038,-0.5735504,-1.8460169,-0.5503167,0.1035077,0.7215367,-0.8264692,- 0.442636,-1.5803873,0.2344074,-8.2196593,1.4438763,-0.6410248,-2.85090 21,0.3747104,-1.0468956,2.0592933,-2.1051078,0.6380199,0.834092,-0.951 2049,0.7487383,-1.3417876,0.8306883,-0.0631637,-2.077731,0.9517533,-0. 4389402,-0.2353725,1.2396154,-0.4769798,-0.6418636,0.2204938,-0.113315 2,0.2260926,-0.5679357,7.7186446,0.2204629,-3.0829686,1.2625527,-0.603 8706,-0.032128,-0.2414263,-0.1446151,1.606048,-0.9704158,7.1316934,2.2 398578,1.1101836,-2.5831303,-0.6693318,0.9001765,2.5855239,2.6605155,1 .6411162,-1.1292551,-1.2231743,0.9242612,-1.0155629,-1.0026248,-0.3943 715,1.879007,1.306712,-0.4455322,2.1738854,-1.4591547,0.6567455,-0.918 7799,0.2948535,-0.0100695,-1.4167893,2.5878755,-5.8675159,0.7399515,-1 .6873895,-0.5592435,0.326214,-0.5135666,-1.0493,0.7159339,-1.4765063,0 .2351028,2.1738854,-1.4591546,0.6567455,0.9187799,-0.2948535,-0.010069 5,-1.4167894,2.5878755,-5.8675158,-0.7399516,1.6873895,-0.5592435,-0.3 26214,0.5135665,1.0493,0.7159339,-1.4765063,-0.2351028,7.1316934,2.239 8578,1.1101836,2.5831303,0.6693318,0.9001765,2.5855239,2.6605156,1.641 1162,1.1292551,1.2231743,0.9242612,1.0155629,1.0026248,0.3943715,1.879 007,1.3067119,0.4455322,-0.2353725,1.2396154,-0.4769798,0.6418636,-0.2 204938,-0.1133152,0.2260926,-0.5679357,7.7186447,-0.2204629,3.0829686, 1.2625527,0.6038706,0.032128,0.2414262,-0.1446151,1.606048,0.9704157,- 8.2196593,1.4438763,-0.6410248,2.8509021,-0.3747104,-1.0468956,2.05929 33,-2.1051078,0.6380199,-0.834092,0.9512049,0.7487383,1.3417875,-0.830 6883,0.0631637,-2.077731,0.9517533,0.4389402,-1.474125,-1.3131857,-0.0 1764,0.7622397,0.1278541,0.1099159,-0.9294159,-1.9105841,-6.742038,0.5 735504,1.846017,-0.5503168,-0.1035077,-0.7215367,0.8264693,-0.442636,- 1.5803873,-0.2344074|HyperPolar=-10.4633531,38.2795207,9.5349591,-27.7 070039,-0.0000002,-0.0000001,0.0000004,-1.302027,14.7195033,-0.0000003 |PG=CS [X(C6H10)]|NImag=1||0.77072026,0.01765777,0.72491444,0.05784715 ,-0.04310787,0.07836275,-0.28676207,-0.10136047,-0.04913993,0.73401729 ,-0.13440553,-0.21683534,0.03324463,-0.00089644,0.74272967,0.04824392, 0.04291330,-0.06667218,0.01159842,-0.12923832,0.24997727,-0.07737320,- 0.00713266,0.04836016,-0.32594313,0.11479105,-0.05513165,0.77560776,-0 .01092500,0.02255372,-0.02257580,0.08177467,-0.17781841,0.03367855,-0. 00863641,0.72001988,-0.04355347,-0.03082406,0.08817555,0.04241894,0.04 148479,-0.06666360,-0.04940981,-0.05295051,0.07847301,-0.03113411,-0.0 1413600,0.05349148,0.05274954,0.00262180,0.00150735,-0.04728449,0.0088 8123,-0.05887443,0.77560776,0.00709612,0.00778487,-0.01924135,-0.01889 595,-0.00317347,0.00085475,0.00888124,-0.02270018,0.02376554,-0.008636 41,0.72001988,0.04921220,0.02845138,-0.08638323,-0.11830766,-0.0078628 7,-0.02449859,0.05887443,-0.02376554,0.11459973,0.04940981,0.05295051, 0.07847301,0.04813098,0.02817993,-0.11782339,-0.11357326,-0.01094938,- 0.00070520,0.05274954,-0.01889595,0.11830766,-0.32594313,0.08177467,-0 .04241894,0.73401729,0.00664356,0.00144318,-0.01329892,-0.01094938,0.0 0763321,0.00780037,0.00262180,-0.00317347,0.00786287,0.11479105,-0.177 81841,-0.04148479,-0.00089644,0.74272967,0.00162398,-0.00057327,-0.024 48884,0.00070520,-0.00780037,-0.03074929,-0.00150735,-0.00085475,-0.02 449859,0.05513165,-0.03367855,-0.06666360,-0.01159842,0.12923831,0.249 97727,-0.04339691,-0.01262560,0.05370748,0.04813098,0.00664356,-0.0016 2398,-0.03113411,0.00709612,-0.04921220,-0.07737320,-0.01092500,0.0435 5347,-0.28676207,-0.13440553,-0.04824391,0.77072026,-0.01262560,-0.026 60284,0.03386252,0.02817993,0.00144318,0.00057327,-0.01413600,0.007784 87,-0.02845138,-0.00713266,0.02255372,0.03082407,-0.10136047,-0.216835 34,-0.04291329,0.01765777,0.72491444,-0.05370748,-0.03386252,0.1146290 7,0.11782339,0.01329892,-0.02448884,-0.05349148,0.01924134,-0.08638323 ,-0.04836016,0.02257580,0.08817555,0.04913993,-0.03324463,-0.06667218, -0.05784715,0.04310786,0.07836275,-0.07031804,0.01154514,0.00027714,0. 00662621,-0.03488667,-0.00102211,0.00089983,-0.00007499,-0.00103232,-0 .00042831,0.00018725,0.00103508,0.00131640,-0.00003473,-0.00029580,-0. 00086166,-0.00087181,-0.00090167,0.06416855,0.00603005,-0.37092684,-0. 00083683,0.00449212,-0.01778502,0.00039967,0.00087380,0.00131974,-0.00 055059,-0.00059924,-0.00017646,0.00039537,0.00058625,0.00099949,0.0001 6128,-0.00005081,-0.00373312,-0.00043881,-0.00605330,0.39557810,-0.011 22304,-0.01688154,-0.02446456,0.01791197,0.01682287,0.00191809,-0.0071 3648,0.00146835,-0.01545792,-0.00756833,0.00281256,0.01015753,0.013705 07,0.00214766,0.00120456,-0.00599805,-0.01489469,-0.02549829,-0.002105 60,0.00026956,0.04382909,-0.31004845,0.10979282,-0.04923911,-0.0224043 5,0.01767444,-0.00890174,-0.00296684,-0.00468571,0.00212976,0.00040092 ,-0.00020237,-0.00018073,-0.00027995,0.00000885,0.00001001,-0.00016880 ,0.00028308,0.00145806,0.00248295,-0.00157150,0.00035528,0.33150670,0. 11453430,-0.12199108,0.02984077,-0.01792986,0.01192612,-0.00631423,-0. 00429869,-0.00124947,0.00022875,-0.00115624,0.00009168,0.00231578,0.00 224582,0.00056826,-0.00007445,-0.00279469,-0.00108298,-0.00275140,0.03 174912,-0.01025979,0.00773790,-0.12097200,0.11897607,-0.06536494,0.027 53212,-0.04607937,0.02238312,-0.00480251,0.00548372,-0.00299234,0.0046 4030,-0.00081185,-0.00456317,0.00065806,0.00621131,0.00724641,0.001842 42,0.00054521,-0.01284580,0.00201921,-0.01236926,0.00180074,-0.0006375 1,0.00148107,0.05487694,-0.03037292,0.05073228,0.00430318,-0.03590402, 0.00351004,-0.07381696,0.02490808,-0.00482611,-0.00189292,0.03868014,- 0.00381991,0.00072829,-0.00035313,-0.00072719,-0.00075989,-0.00001997, -0.00002178,0.00066865,0.00047109,0.00072575,-0.00430133,-0.00263711,0 .00244767,0.00124181,0.00032434,-0.00054749,0.07770845,0.00435430,-0.0 1726903,0.00204738,0.02490931,-0.34938929,0.05385352,-0.00158110,-0.01 106465,0.00138726,0.00014497,0.00001624,-0.00005268,-0.00001890,-0.000 54097,0.00023964,-0.00002815,0.00007380,0.00007512,-0.00267825,0.00013 331,0.00274583,-0.00039670,0.00111194,-0.00142347,-0.02678698,0.374117 97,0.00107429,0.01065534,0.00344612,-0.00387202,0.04340561,-0.05777480 ,-0.00296785,0.01029957,0.00342353,-0.00045263,-0.00066841,0.00126662, 0.00009594,-0.00097027,0.00256210,0.00055574,-0.00058214,0.00124766,0. 00131597,0.00041973,0.00750337,0.00037607,-0.00145194,-0.00520771,0.00 540179,-0.06026870,0.04228396,-0.00448195,0.00410399,-0.00213344,-0.02 137056,-0.02368221,0.00989604,-0.26489180,-0.13552775,0.04330361,-0.00 062965,-0.00019862,-0.00095176,0.00013681,-0.00008615,0.00000391,0.000 15629,0.00021432,-0.00023089,0.00018481,-0.00001696,0.00003368,-0.0012 1431,-0.00096512,0.00033036,0.00122573,0.00041663,-0.00011619,0.282503 44,0.00371641,0.00027256,-0.00015577,0.01190346,0.01088337,-0.00463518 ,-0.14025180,-0.16704731,0.03821036,0.00288433,-0.00061426,-0.00297294 ,-0.00232848,0.00014698,-0.00007449,0.00117046,0.00034075,0.00231592,0 .00047607,0.00045373,0.00023124,0.00063052,0.00063768,0.00042090,-0.00 030490,0.00112728,-0.00149881,0.15042898,0.16788827,0.00211859,0.00510 094,-0.00081469,-0.02118530,-0.00870044,0.00548902,0.05960837,0.038806 74,-0.04616593,0.01227506,0.00426560,-0.01234697,-0.00745451,0.0005258 8,0.00054690,0.00437257,0.00145861,0.00621108,0.00045745,0.00064802,0. 00036361,-0.00040062,0.00035505,0.00066249,0.00079136,-0.00130314,-0.0 0520802,-0.04877068,-0.03974256,0.05079216,0.00105588,0.00002579,0.001 10905,0.00053484,0.03820573,0.00092388,-0.07673313,0.04153918,-0.00012 429,-0.00110875,0.00134133,0.00095813,0.00139810,0.00010757,0.00026246 ,-0.00049005,-0.00024337,-0.00108460,-0.00048573,-0.00085409,-0.000213 38,0.00027341,-0.00050764,-0.00056427,-0.00509194,0.00173478,-0.001368 37,0.00735125,-0.02857528,-0.00165012,0.07251985,-0.00091942,0.0011680 5,-0.00036698,-0.00119148,-0.01170156,0.00057799,0.04706627,-0.3644517 5,-0.00075846,0.00052868,-0.00349016,-0.00028097,-0.00052060,0.0009137 9,0.00021171,0.00054622,-0.00011014,0.00021097,0.00063520,0.00072989,- 0.00101390,-0.00001548,0.00036505,0.00055696,0.00169267,0.00092421,0.0 0018241,0.00474612,-0.01513787,-0.00094242,-0.05224497,0.38717909,0.00 675705,0.00271213,-0.01545425,-0.02060664,0.01337041,0.00191461,0.0140 3136,-0.01450768,-0.02447741,0.00854643,-0.01358724,-0.02550177,-0.013 86343,-0.00032298,0.00120582,0.00694379,0.00411496,0.01015244,0.000389 93,-0.00096097,0.00216293,-0.00007367,0.00022072,0.00036252,-0.0028956 5,0.00226622,0.00750915,-0.00172368,0.00756554,0.00148266,0.00203215,0 .00052166,0.04385451,-0.00049005,-0.00024337,0.00108460,0.00139810,0.0 0010757,-0.00026246,-0.00110875,0.00134133,-0.00095814,-0.07673313,0.0 4153918,0.00012429,0.00053484,0.03820573,-0.00092388,0.00105588,0.0000 2579,-0.00110905,-0.00017095,-0.00003883,-0.00039663,0.00001462,-0.000 09071,0.00000361,-0.00000078,-0.00005284,0.00001735,0.00008344,-0.0001 2817,-0.00005023,0.00084995,-0.00021848,0.00070654,0.07251985,0.000546 22,-0.00011014,-0.00021097,-0.00052060,0.00091379,-0.00021171,0.000528 68,-0.00349016,0.00028097,0.04706627,-0.36445175,0.00075847,-0.0011914 8,-0.01170156,-0.00057799,-0.00091942,0.00116805,0.00036698,-0.0000179 0,0.00014395,0.00010428,-0.00002227,0.00007591,0.00012084,-0.00021007, 0.00016286,0.00026570,0.00014550,0.00029269,0.00013443,-0.00021848,0.0 0293599,-0.00172626,-0.05224497,0.38717909,-0.00694379,-0.00411496,0.0 1015244,0.01386343,0.00032298,0.00120582,-0.00854643,0.01358724,-0.025 50177,-0.01403136,0.01450769,-0.02447741,0.02060664,-0.01337041,0.0019 1461,-0.00675705,-0.00271213,-0.01545425,-0.00037255,-0.00017197,-0.00 209153,0.00004225,-0.00037924,-0.00088297,0.00031881,0.00007969,0.0003 4413,0.00025564,0.00013806,-0.00036608,-0.00070654,0.00172626,-0.00021 475,-0.00203215,-0.00052167,0.04385451,0.00015629,0.00021432,0.0002308 9,0.00013681,-0.00008615,-0.00000391,-0.00062965,-0.00019862,0.0009517 6,-0.26489180,-0.13552776,-0.04330361,-0.02137056,-0.02368221,-0.00989 604,-0.00448195,0.00410399,0.00213344,-0.00000320,0.00000800,-0.000025 46,-0.00001907,-0.00001689,-0.00002312,-0.00007354,0.00010369,0.000017 05,0.00104231,0.00032646,-0.00007188,0.00008344,0.00014550,-0.00025564 ,0.00735125,0.00474612,0.00172368,0.28250344,0.00117046,0.00034075,-0. 00231592,-0.00232848,0.00014698,0.00007449,0.00288433,-0.00061426,0.00 297294,-0.14025180,-0.16704731,-0.03821035,0.01190346,0.01088337,0.004 63518,0.00371641,0.00027256,0.00015577,0.00007661,0.00009368,0.0003816 8,-0.00000185,0.00008533,0.00009402,-0.00002282,-0.00001072,-0.0000062 5,0.00032646,0.00058786,-0.00066719,-0.00012817,0.00029269,-0.00013806 ,-0.02857528,-0.01513787,-0.00756554,0.15042898,0.16788827,-0.00437257 ,-0.00145861,0.00621108,0.00745451,-0.00052588,0.00054690,-0.01227506, -0.00426560,-0.01234697,-0.05960837,-0.03880674,-0.04616593,0.02118530 ,0.00870044,0.00548902,-0.00211859,-0.00510094,-0.00081469,0.00002461, -0.00011782,-0.00088381,-0.00000672,-0.00009624,-0.00070223,0.00002218 ,0.00015358,-0.00025176,0.00007188,0.00066719,0.00119157,0.00005023,-0 .00013443,-0.00036608,0.00165012,0.00094242,0.00148266,0.04877068,0.03 974256,0.05079216,0.00066865,0.00047109,-0.00072575,-0.00075989,-0.000 01997,0.00002178,0.00072829,-0.00035313,0.00072719,-0.00189292,0.03868 014,0.00381991,-0.07381696,0.02490808,0.00482611,0.00430318,-0.0359040 2,-0.00351004,-0.00004146,0.00017285,0.00032771,-0.00005740,0.00001424 ,0.00004896,0.00016012,-0.00002442,0.00000282,-0.00007354,-0.00002282, -0.00002218,-0.00000078,-0.00021007,-0.00031881,-0.00509194,0.00169267 ,0.00289565,0.00122573,-0.00030490,-0.00079136,0.07770845,-0.00002815, 0.00007380,-0.00007512,-0.00001890,-0.00054097,-0.00023964,0.00014497, 0.00001624,0.00005268,-0.00158110,-0.01106465,-0.00138726,0.02490931,- 0.34938929,-0.05385352,0.00435430,-0.01726903,-0.00204738,0.00001587,0 .00020347,-0.00002220,-0.00011220,-0.00002689,-0.00014725,-0.00002442, 0.00043047,-0.00003030,0.00010369,-0.00001072,-0.00015358,-0.00005284, 0.00016286,-0.00007969,0.00173478,0.00092421,-0.00226622,0.00041663,0. 00112728,0.00130314,-0.02678698,0.37411798,-0.00055574,0.00058214,0.00 124766,-0.00009594,0.00097027,0.00256210,0.00045263,0.00066841,0.00126 662,0.00296785,-0.01029957,0.00342353,0.00387202,-0.04340561,-0.057774 80,-0.00107429,-0.01065534,0.00344612,0.00006450,-0.00025794,0.0003458 2,0.00001546,0.00000950,-0.00025049,-0.00000282,0.00003030,-0.00123968 ,-0.00001705,0.00000625,-0.00025176,-0.00001735,-0.00026570,0.00034413 ,0.00136837,-0.00018241,0.00750915,0.00011619,0.00149881,-0.00520802,- 0.00540179,0.06026870,0.04228396,-0.00016880,0.00028308,-0.00145806,-0 .00027995,0.00000885,-0.00001001,0.00040092,-0.00020237,0.00018073,-0. 00296684,-0.00468571,-0.00212976,-0.02240435,0.01767444,0.00890174,-0. 31004845,0.10979282,0.04923911,0.00009344,-0.00018152,0.00027597,0.001 14533,-0.00022809,0.00018528,-0.00005740,-0.00011220,-0.00001546,-0.00 001907,-0.00000185,0.00000672,0.00001462,-0.00002227,-0.00004225,0.000 27341,-0.00001548,0.00007367,-0.00121431,0.00063052,0.00040062,0.00124 181,-0.00039670,-0.00037607,0.33150670,-0.00279469,-0.00108298,0.00275 140,0.00224582,0.00056826,0.00007445,-0.00115624,0.00009168,-0.0023157 8,-0.00429869,-0.00124947,-0.00022875,-0.01792986,0.01192612,0.0063142 3,0.11453430,-0.12199108,-0.02984077,0.00009212,0.00028247,-0.00008996 ,-0.00022809,0.00048970,-0.00064199,0.00001424,-0.00002689,-0.00000950 ,-0.00001689,0.00008533,0.00009624,-0.00009071,0.00007591,0.00037924,- 0.00050764,0.00036505,-0.00022072,-0.00096512,0.00063768,-0.00035505,0 .00032434,0.00111194,0.00145194,-0.12097200,0.11897607,0.01284580,-0.0 0201921,-0.01236926,-0.00724641,-0.00184242,0.00054521,0.00456317,-0.0 0065806,0.00621131,0.00299234,-0.00464030,-0.00081185,-0.02238312,0.00 480251,0.00548372,0.06536494,-0.02753212,-0.04607937,-0.00002573,-0.00 014084,-0.00036484,-0.00018528,0.00064199,0.00119012,-0.00004896,0.000 14725,-0.00025049,0.00002312,-0.00009402,-0.00070223,-0.00000361,-0.00 012084,-0.00088297,0.00056427,-0.00055696,0.00036252,-0.00033036,-0.00 042090,0.00066249,0.00054749,0.00142347,-0.00520771,-0.05487694,0.0303 7292,0.05073228,-0.00086166,-0.00087181,0.00090167,0.00131640,-0.00003 473,0.00029580,-0.00042831,0.00018725,-0.00103508,0.00089983,-0.000074 99,0.00103232,0.00662621,-0.03488667,0.00102211,-0.07031804,0.01154514 ,-0.00027714,0.00083849,-0.00015972,-0.00039037,0.00009344,0.00009212, 0.00002573,-0.00004146,0.00001587,-0.00006450,-0.00000320,0.00007661,- 0.00002461,-0.00017095,-0.00001790,0.00037255,-0.00048573,0.00063520,- 0.00038993,0.00018481,0.00047607,-0.00045745,-0.00430133,-0.00267825,- 0.00131597,0.00248295,0.03174912,-0.00180074,0.06416855,-0.00005081,-0 .00373312,0.00043881,0.00058625,0.00099949,-0.00016128,-0.00059924,-0. 00017646,-0.00039537,0.00087380,0.00131974,0.00055059,0.00449212,-0.01 778502,-0.00039967,0.00603005,-0.37092684,0.00083684,-0.00015972,0.002 94340,-0.00181965,-0.00018152,0.00028247,0.00014084,0.00017285,0.00020 347,0.00025794,0.00000801,0.00009368,0.00011782,-0.00003883,0.00014395 ,0.00017197,-0.00085409,0.00072989,0.00096097,-0.00001696,0.00045373,- 0.00064802,-0.00263711,0.00013331,-0.00041973,-0.00157150,-0.01025979, 0.00063751,-0.00605330,0.39557810,0.00599805,0.01489469,-0.02549829,-0 .01370507,-0.00214766,0.00120456,0.00756833,-0.00281256,0.01015753,0.0 0713648,-0.00146835,-0.01545792,-0.01791197,-0.01682287,0.00191809,0.0 1122304,0.01688154,-0.02446456,0.00039037,0.00181965,-0.00020511,-0.00 027597,0.00008996,-0.00036484,-0.00032771,0.00002220,0.00034582,0.0000 2546,-0.00038168,-0.00088381,0.00039663,-0.00010428,-0.00209153,0.0002 1338,0.00101390,0.00216293,-0.00003368,-0.00023124,0.00036361,-0.00244 767,-0.00274583,0.00750337,-0.00035528,-0.00773790,0.00148107,0.002105 60,-0.00026957,0.04382909||-0.00002671,-0.00005904,-0.00003109,0.00004 290,0.00005617,0.00004343,-0.00001993,0.00000096,0.00003064,-0.0000199 3,0.00000096,-0.00003064,0.00004290,0.00005617,-0.00004343,-0.00002671 ,-0.00005904,0.00003109,0.00000135,0.00001083,-0.00000274,-0.00000270, 0.00000882,0.00002190,-0.00000885,-0.00000148,-0.00002185,0.00000625,- 0.00001304,-0.00002502,0.00000768,-0.00000323,0.00000797,0.00000768,-0 .00000323,-0.00000797,0.00000625,-0.00001304,0.00002502,-0.00000885,-0 .00000148,0.00002185,-0.00000270,0.00000882,-0.00002190,0.00000135,0.0 0001083,0.00000274|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 13:28:11 2009.