Entering Link 1 = C:\G09W\l1.exe PID= 4572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Feb-2012 ****************************************** %chk=H:\Computational\Module 3\Part 1\chair\anti2 transition V2.chk --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0443 2.77001 -0.43267 C 1.13467 1.57141 0.14031 C 0.58127 0.2926 -0.44481 C -0.51472 -0.03881 0.61602 C -0.32985 1.12855 1.55785 C -1.23533 2.08071 1.77379 H 1.44451 3.66344 0.03617 H 1.61714 1.4716 1.11234 H 0.63434 1.17439 2.06363 H -2.20557 2.06498 1.28422 H -1.04866 2.90957 2.44933 H 0.56825 2.90369 -1.40055 H 1.3285 -0.5099 -0.50213 H 0.16028 0.43092 -1.44827 H -1.51955 -0.07703 0.17767 H -0.31972 -1.0083 1.09321 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50368 -0.03548 0.60534 C -0.31882 1.13189 1.54716 C -1.22429 2.08405 1.76311 C 1.05534 2.77335 -0.44335 C 1.14571 1.57475 0.12962 C 0.59231 0.29594 -0.45549 H -0.30869 -1.00496 1.08253 H 0.64537 1.17773 2.05295 H 1.62817 1.47494 1.10166 H 0.17132 0.43426 -1.45895 H 1.33954 -0.50656 -0.51282 H -1.50851 -0.0737 0.16698 H -1.03763 2.91291 2.43865 H -2.19453 2.06832 1.27354 H 0.57929 2.90703 -1.41124 H 1.45555 3.66678 0.02549 Iteration 1 RMS(Cart)= 0.08425379 RMS(Int)= 0.22147123 Iteration 2 RMS(Cart)= 0.05236791 RMS(Int)= 0.15982923 Iteration 3 RMS(Cart)= 0.05598180 RMS(Int)= 0.10976190 Iteration 4 RMS(Cart)= 0.05821863 RMS(Int)= 0.06761036 Iteration 5 RMS(Cart)= 0.05040431 RMS(Int)= 0.03297290 Iteration 6 RMS(Cart)= 0.03855697 RMS(Int)= 0.01673907 Iteration 7 RMS(Cart)= 0.00069923 RMS(Int)= 0.01673439 Iteration 8 RMS(Cart)= 0.00000194 RMS(Int)= 0.01673438 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01673438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 1.3316 1.5113 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0917 1.0855 1.098 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0919 1.0869 1.0969 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4214 1.5113 1.3316 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0898 1.0898 1.0898 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.4037 1.5609 3.2466 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0917 1.098 1.0855 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0919 1.0969 1.0869 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4214 1.5113 1.3316 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0919 1.0969 1.0869 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0917 1.098 1.0855 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4214 1.3316 1.5113 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0898 1.0898 1.0898 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0919 1.0869 1.0969 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0917 1.0855 1.098 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.4037 3.2466 1.5609 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.5803 122.0063 112.9207 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.271 121.5761 112.8302 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.6482 116.417 107.793 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.7246 124.7657 124.7657 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.631 119.7553 115.465 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.6311 115.465 119.7553 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 82.214 100.0 64.1594 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.58 112.9207 122.0064 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.2712 112.8302 121.576 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.6797 110.9859 98.0533 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 110.1225 112.2719 108.8899 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.6482 107.7929 116.4169 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 82.2129 100.0 64.1574 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 110.1236 112.2718 108.8921 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.6796 110.986 98.0532 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.271 112.8302 121.5761 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.5803 112.9207 122.0063 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.6482 107.793 116.417 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.7246 124.7657 124.7657 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.631 115.465 119.7553 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.6311 119.7553 115.465 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.2712 121.576 112.8302 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.58 122.0064 112.9207 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.6482 116.4169 107.7929 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 82.2129 64.1574 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.6796 98.0532 110.986 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 110.1236 108.8921 112.2718 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 82.214 64.1594 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 110.1225 108.8899 112.2719 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.6797 98.0533 110.9859 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -153.5333 178.972 -127.3997 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 27.8314 0.3951 53.9691 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -3.6114 -1.3421 -4.8531 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 177.7532 -179.9191 176.5157 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -105.1385 -114.609 -95.8136 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 153.5317 127.396 -178.9715 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 3.6099 4.8495 1.3425 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 73.4968 64.0227 82.7629 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -27.833 -53.9724 -0.395 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -177.7548 -176.5189 179.919 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 0.0001 0.0 0.0003 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 118.3899 119.8655 116.692 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.6819 -119.4193 -121.7518 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.6821 119.4193 121.752 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -121.9281 -120.7153 -121.5562 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 0.0001 0.0 0.0 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -118.3902 -119.8655 -116.6925 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -0.0004 -0.0001 -0.0008 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 121.9278 120.7152 121.5554 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 105.1377 114.6051 95.8156 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -73.4976 -64.026 -82.7613 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -3.6114 -4.8531 -1.3421 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 177.7532 176.5157 -179.9191 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -153.5333 -127.3997 178.972 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 27.8314 53.9691 0.3951 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 3.6099 1.3425 4.8495 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 153.5317 -178.9715 127.396 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -177.7548 179.919 -176.5189 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -27.833 -0.395 -53.9724 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 105.1377 95.8156 114.6051 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -73.4976 -82.7613 -64.026 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 0.0001 0.0003 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -118.3902 -116.6925 -119.8655 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.6821 121.752 119.4193 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.6819 -121.7518 -119.4193 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 121.9278 121.5554 120.7152 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 0.0001 0.0 0.0 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 118.3899 116.692 119.8655 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -0.0004 -0.0008 -0.0001 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -121.9281 -121.5562 -120.7153 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -105.1385 -95.8136 -114.609 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 73.4968 82.7629 64.0227 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 0.690413 2.798199 -0.169405 2 6 0 1.112146 1.475700 0.136539 3 6 0 0.913256 0.347385 -0.704778 4 6 0 -0.774556 -0.162975 0.928866 5 6 0 -0.305226 1.047114 1.508417 6 6 0 -0.997406 2.287840 1.464233 7 1 0 1.209618 3.659165 0.256094 8 1 0 1.604705 1.311198 1.094612 9 1 0 0.665085 1.027069 2.004072 10 1 0 -1.987991 2.330561 1.006869 11 1 0 -0.840782 3.039170 2.240671 12 1 0 0.227380 3.000431 -1.137376 13 1 0 1.588622 -0.508904 -0.654427 14 1 0 0.455862 0.487331 -1.686345 15 1 0 -1.759489 -0.182541 0.457920 16 1 0 -0.461768 -1.128900 1.330161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421431 0.000000 3 C 2.518487 1.421431 0.000000 4 C 3.481507 2.621580 2.403741 0.000000 5 C 2.621580 2.018583 2.621555 1.421431 0.000000 6 C 2.403741 2.621555 3.481465 2.518487 1.421431 7 H 1.091734 2.188907 3.461068 4.358707 3.268926 8 H 2.155189 1.089761 2.155190 2.803844 1.972007 9 H 2.803844 1.972007 2.803824 2.155189 1.089761 10 H 2.962458 3.331533 3.908959 2.774209 2.174968 11 H 2.865501 3.268905 4.358673 3.461063 2.188905 12 H 1.091910 2.174966 2.774206 3.909012 3.331567 13 H 3.461063 2.188905 1.091735 2.865501 3.268905 14 H 2.774209 2.174968 1.091910 2.962458 3.331533 15 H 3.909012 3.331567 2.962475 1.091910 2.174966 16 H 4.358707 3.268926 2.865499 1.091734 2.188907 6 7 8 9 10 6 C 0.000000 7 H 2.865499 0.000000 8 H 2.803824 2.524313 0.000000 9 H 2.155190 3.206224 1.338183 0.000000 10 H 1.091910 3.543099 3.735541 3.119666 0.000000 11 H 1.091735 2.920117 3.206205 2.524315 1.827699 12 H 2.962475 1.827699 3.119664 3.735564 3.155056 13 H 4.358673 4.283164 2.524315 3.206205 4.859488 14 H 3.908959 3.794963 3.119666 3.735541 4.077170 15 H 2.774206 4.859530 3.735564 3.119664 2.582487 16 H 3.461068 5.183890 3.206224 2.524313 3.794963 11 12 13 14 15 11 H 0.000000 12 H 3.543117 0.000000 13 H 5.183862 3.794950 0.000000 14 H 4.859488 2.582487 1.827699 0.000000 15 H 3.794950 4.077245 3.543117 3.155056 0.000000 16 H 4.283164 4.859530 2.920117 3.543099 1.827699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499466 1.667560 0.199031 2 6 0 -0.499466 0.877042 -0.431589 3 6 0 -1.689003 0.421213 0.199036 4 6 0 -0.499466 -1.667560 0.199031 5 6 0 0.499466 -0.877042 -0.431589 6 6 0 1.689003 -0.421213 0.199036 7 1 0 1.138421 2.328557 -0.389784 8 1 0 -0.331109 0.581421 -1.466888 9 1 0 0.331109 -0.581421 -1.466888 10 1 0 1.902708 -0.731799 1.223796 11 1 0 2.583497 -0.208930 -0.389777 12 1 0 0.341362 2.009839 1.223782 13 1 0 -2.583497 0.208930 -0.389777 14 1 0 -1.902708 0.731799 1.223796 15 1 0 -0.341362 -2.009839 1.223782 16 1 0 -1.138421 -2.328557 -0.389784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2582985 3.8676165 2.3545870 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.9453402772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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) = -231.440059498 A.U. after 11 cycles Convg = 0.3510D-08 -V/T = 2.0028 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 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 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. 24 vectors produced by pass 0 Test12= 4.34D-11 3.70D-07 XBig12= 8.38D-02 1.48D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-11 3.70D-07 XBig12= 3.97D-03 2.40D-02. 24 vectors produced by pass 2 Test12= 4.34D-11 3.70D-07 XBig12= 8.90D-05 2.79D-03. 24 vectors produced by pass 3 Test12= 4.34D-11 3.70D-07 XBig12= 1.36D-06 2.07D-04. 24 vectors produced by pass 4 Test12= 4.34D-11 3.70D-07 XBig12= 1.78D-08 2.32D-05. 8 vectors produced by pass 5 Test12= 4.34D-11 3.70D-07 XBig12= 1.60D-10 2.50D-06. Inverted reduced A of dimension 128 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17758 -11.17652 -11.17606 -11.17565 -11.17514 Alpha occ. eigenvalues -- -11.17485 -1.10370 -1.01338 -0.92391 -0.87599 Alpha occ. eigenvalues -- -0.81440 -0.71165 -0.66164 -0.60879 -0.60044 Alpha occ. eigenvalues -- -0.56555 -0.53614 -0.53515 -0.50938 -0.48965 Alpha occ. eigenvalues -- -0.45137 -0.26945 -0.24923 Alpha virt. eigenvalues -- 0.10439 0.11197 0.23952 0.29159 0.30678 Alpha virt. eigenvalues -- 0.31582 0.34510 0.34672 0.36003 0.36056 Alpha virt. eigenvalues -- 0.36689 0.39459 0.47970 0.50022 0.54028 Alpha virt. eigenvalues -- 0.57616 0.61955 0.83003 0.86536 0.95380 Alpha virt. eigenvalues -- 0.97146 0.97880 1.02021 1.03505 1.03686 Alpha virt. eigenvalues -- 1.04363 1.06471 1.10906 1.15896 1.22812 Alpha virt. eigenvalues -- 1.24671 1.25286 1.25543 1.30590 1.31287 Alpha virt. eigenvalues -- 1.35006 1.35105 1.35467 1.36641 1.36943 Alpha virt. eigenvalues -- 1.43888 1.44131 1.59621 1.61604 1.76891 Alpha virt. eigenvalues -- 1.78237 1.78742 2.05501 2.12716 2.37134 Alpha virt. eigenvalues -- 3.00477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266950 0.467362 -0.072896 -0.004750 -0.058775 0.034011 2 C 0.467362 5.819248 0.467361 -0.058775 -0.485400 -0.058778 3 C -0.072896 0.467361 5.266959 0.034011 -0.058778 -0.004751 4 C -0.004750 -0.058775 0.034011 5.266950 0.467362 -0.072896 5 C -0.058775 -0.485400 -0.058778 0.467362 5.819248 0.467361 6 C 0.034011 -0.058778 -0.004751 -0.072896 0.467361 5.266959 7 H 0.389405 -0.047284 0.001908 -0.000015 0.000554 -0.001829 8 H -0.043487 0.418619 -0.043487 0.001531 -0.039307 0.001531 9 H 0.001531 -0.039307 0.001531 -0.043487 0.418619 -0.043487 10 H -0.001010 0.001148 0.000140 0.000274 -0.051764 0.393203 11 H -0.001829 0.000554 -0.000015 0.001908 -0.047284 0.389405 12 H 0.393203 -0.051764 0.000274 0.000140 0.001147 -0.001010 13 H 0.001908 -0.047284 0.389405 -0.001829 0.000554 -0.000015 14 H 0.000274 -0.051764 0.393203 -0.001010 0.001148 0.000140 15 H 0.000140 0.001147 -0.001010 0.393203 -0.051764 0.000274 16 H -0.000015 0.000554 -0.001829 0.389405 -0.047284 0.001908 7 8 9 10 11 12 1 C 0.389405 -0.043487 0.001531 -0.001010 -0.001829 0.393203 2 C -0.047284 0.418619 -0.039307 0.001148 0.000554 -0.051764 3 C 0.001908 -0.043487 0.001531 0.000140 -0.000015 0.000274 4 C -0.000015 0.001531 -0.043487 0.000274 0.001908 0.000140 5 C 0.000554 -0.039307 0.418619 -0.051764 -0.047284 0.001147 6 C -0.001829 0.001531 -0.043487 0.393203 0.389405 -0.001010 7 H 0.469878 -0.001198 0.000103 0.000005 -0.000122 -0.025311 8 H -0.001198 0.486357 -0.020612 -0.000064 0.000103 0.001959 9 H 0.000103 -0.020612 0.486357 0.001959 -0.001198 -0.000064 10 H 0.000005 -0.000064 0.001959 0.472740 -0.025311 -0.000145 11 H -0.000122 0.000103 -0.001198 -0.025311 0.469878 0.000005 12 H -0.025311 0.001959 -0.000064 -0.000145 0.000005 0.472739 13 H -0.000047 -0.001198 0.000103 0.000001 0.000000 0.000010 14 H 0.000010 0.001959 -0.000064 -0.000014 0.000001 0.001557 15 H 0.000001 -0.000064 0.001959 0.001557 0.000010 -0.000014 16 H 0.000000 0.000103 -0.001198 0.000010 -0.000047 0.000001 13 14 15 16 1 C 0.001908 0.000274 0.000140 -0.000015 2 C -0.047284 -0.051764 0.001147 0.000554 3 C 0.389405 0.393203 -0.001010 -0.001829 4 C -0.001829 -0.001010 0.393203 0.389405 5 C 0.000554 0.001148 -0.051764 -0.047284 6 C -0.000015 0.000140 0.000274 0.001908 7 H -0.000047 0.000010 0.000001 0.000000 8 H -0.001198 0.001959 -0.000064 0.000103 9 H 0.000103 -0.000064 0.001959 -0.001198 10 H 0.000001 -0.000014 0.001557 0.000010 11 H 0.000000 0.000001 0.000010 -0.000047 12 H 0.000010 0.001557 -0.000014 0.000001 13 H 0.469878 -0.025311 0.000005 -0.000122 14 H -0.025311 0.472740 -0.000145 0.000005 15 H 0.000005 -0.000145 0.472739 -0.025311 16 H -0.000122 0.000005 -0.025311 0.469878 Mulliken atomic charges: 1 1 C -0.372021 2 C -0.335635 3 C -0.372026 4 C -0.372021 5 C -0.335635 6 C -0.372026 7 H 0.213942 8 H 0.237254 9 H 0.237254 10 H 0.207272 11 H 0.213941 12 H 0.207273 13 H 0.213941 14 H 0.207272 15 H 0.207273 16 H 0.213942 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049194 2 C -0.098381 3 C 0.049187 4 C 0.049194 5 C -0.098381 6 C 0.049187 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.032505 2 C -0.374456 3 C -1.032513 4 C -1.032505 5 C -0.374456 6 C -1.032513 7 H 0.572940 8 H 0.361859 9 H 0.361859 10 H 0.465866 11 H 0.572939 12 H 0.465871 13 H 0.572939 14 H 0.465866 15 H 0.465871 16 H 0.572940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006306 2 C -0.012597 3 C 0.006292 4 C 0.006306 5 C -0.012597 6 C 0.006292 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): = 599.0845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3181 Tot= 0.3181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4506 YY= -41.7298 ZZ= -36.6952 XY= 2.7642 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5080 YY= -2.7713 ZZ= 2.2633 XY= 2.7642 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2829 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8382 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.9018 XYZ= -3.9950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.0906 YYYY= -376.8390 ZZZZ= -92.4834 XXXY= 5.4665 XXXZ= 0.0000 YYYX= 31.4023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.7667 XXZZ= -73.4829 YYZZ= -75.0409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3121 N-N= 2.269453402772D+02 E-N=-9.916168810774D+02 KE= 2.307973309810D+02 Symmetry A KE= 1.135994269038D+02 Symmetry B KE= 1.171979040772D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.552 16.273 79.246 0.000 0.000 49.480 Calling FoFJK, ICntrl= 100147 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 0.021484798 -0.039214203 -0.004870933 2 6 0.091715505 0.035984227 -0.126543825 3 6 0.014212570 0.040770260 0.012599897 4 6 0.000069277 0.036495083 0.026290309 5 6 -0.130226015 -0.031125995 0.088273980 6 6 0.007340615 -0.043489268 0.008818595 7 1 -0.013597438 -0.012727964 0.007585190 8 1 0.027708133 0.013359468 -0.049620436 9 1 -0.050955523 -0.010426730 0.026518327 10 1 0.014197029 -0.001926274 -0.000648296 11 1 0.010845432 -0.005336813 -0.016072918 12 1 0.000151896 -0.006172385 0.012945162 13 1 -0.015291535 0.005897704 0.011654601 14 1 -0.000425031 0.000188890 0.014334229 15 1 0.013619141 0.004435122 0.000739815 16 1 0.009151145 0.013288879 -0.012003697 ------------------------------------------------------------------- Cartesian Forces: Max 0.130226015 RMS 0.037856440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089693542 RMS 0.032260896 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14065 -0.04524 -0.03398 -0.02610 0.01250 Eigenvalues --- 0.01283 0.01639 0.02407 0.02425 0.02572 Eigenvalues --- 0.02724 0.02778 0.03072 0.03125 0.03273 Eigenvalues --- 0.05543 0.05823 0.05971 0.06049 0.06062 Eigenvalues --- 0.06988 0.07319 0.07410 0.12481 0.13164 Eigenvalues --- 0.13500 0.13656 0.23594 0.33095 0.33865 Eigenvalues --- 0.35330 0.35507 0.35555 0.35620 0.35800 Eigenvalues --- 0.36070 0.36199 0.36230 0.36330 0.39073 Eigenvalues --- 0.43162 0.673891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D6 D1 1 -0.57611 0.57611 -0.16879 0.16879 0.16878 D24 D29 D9 D2 D25 1 -0.16878 -0.16862 0.16862 0.16861 -0.16861 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06146 0.06146 0.00000 -0.14065 2 R2 0.00428 0.00428 0.00000 -0.04524 3 R3 0.00343 0.00343 -0.01635 -0.03398 4 R4 -0.06146 -0.06146 0.00000 -0.02610 5 R5 0.00000 0.00000 0.00000 0.01250 6 R6 0.57611 0.57611 0.00000 0.01283 7 R7 -0.00428 -0.00428 0.00000 0.01639 8 R8 -0.00343 -0.00343 -0.00727 0.02407 9 R9 -0.06146 -0.06146 0.00000 0.02425 10 R10 -0.00343 -0.00343 0.00000 0.02572 11 R11 -0.00428 -0.00428 0.00000 0.02724 12 R12 0.06146 0.06146 0.00000 0.02778 13 R13 0.00000 0.00000 0.01558 0.03072 14 R14 0.00343 0.00343 0.00000 0.03125 15 R15 0.00428 0.00428 0.00000 0.03273 16 R16 -0.57611 -0.57611 0.00000 0.05543 17 A1 -0.02807 -0.02807 0.00000 0.05823 18 A2 -0.02681 -0.02681 0.00644 0.05971 19 A3 -0.02613 -0.02613 -0.00227 0.06049 20 A4 0.00000 0.00000 0.00000 0.06062 21 A5 -0.01345 -0.01345 0.00000 0.06988 22 A6 0.01345 0.01345 0.00000 0.07319 23 A7 -0.11136 -0.11136 -0.00410 0.07410 24 A8 0.02807 0.02807 0.00000 0.12481 25 A9 0.02681 0.02681 0.00000 0.13164 26 A10 -0.04118 -0.04118 0.00000 0.13500 27 A11 -0.00800 -0.00800 -0.01489 0.13656 28 A12 0.02613 0.02613 0.00000 0.23594 29 A13 -0.11137 -0.11137 0.00000 0.33095 30 A14 -0.00799 -0.00799 0.01501 0.33865 31 A15 -0.04118 -0.04118 0.00000 0.35330 32 A16 0.02681 0.02681 0.00000 0.35507 33 A17 0.02807 0.02807 0.00000 0.35555 34 A18 0.02613 0.02613 0.00000 0.35620 35 A19 0.00000 0.00000 -0.00095 0.35800 36 A20 0.01345 0.01345 0.00000 0.36070 37 A21 -0.01345 -0.01345 -0.01401 0.36199 38 A22 -0.02681 -0.02681 0.00000 0.36230 39 A23 -0.02807 -0.02807 -0.00002 0.36330 40 A24 -0.02613 -0.02613 0.00000 0.39073 41 A25 0.11137 0.11137 -0.03175 0.43162 42 A26 0.04118 0.04118 0.14359 0.67389 43 A27 0.00799 0.00799 0.000001000.00000 44 A28 0.11136 0.11136 0.000001000.00000 45 A29 0.00800 0.00800 0.000001000.00000 46 A30 0.04118 0.04118 0.000001000.00000 47 D1 0.16878 0.16878 0.000001000.00000 48 D2 0.16861 0.16861 0.000001000.00000 49 D3 -0.01241 -0.01241 0.000001000.00000 50 D4 -0.01258 -0.01258 0.000001000.00000 51 D5 0.05630 0.05630 0.000001000.00000 52 D6 0.16879 0.16879 0.000001000.00000 53 D7 -0.01240 -0.01240 0.000001000.00000 54 D8 0.05613 0.05613 0.000001000.00000 55 D9 0.16862 0.16862 0.000001000.00000 56 D10 -0.01257 -0.01257 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00992 -0.00992 0.000001000.00000 59 D13 -0.00714 -0.00714 0.000001000.00000 60 D14 0.00714 0.00714 0.000001000.00000 61 D15 -0.00278 -0.00278 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00992 0.00992 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00278 0.00278 0.000001000.00000 66 D20 -0.05628 -0.05628 0.000001000.00000 67 D21 -0.05612 -0.05612 0.000001000.00000 68 D22 0.01241 0.01241 0.000001000.00000 69 D23 0.01258 0.01258 0.000001000.00000 70 D24 -0.16878 -0.16878 0.000001000.00000 71 D25 -0.16861 -0.16861 0.000001000.00000 72 D26 0.01240 0.01240 0.000001000.00000 73 D27 -0.16879 -0.16879 0.000001000.00000 74 D28 0.01257 0.01257 0.000001000.00000 75 D29 -0.16862 -0.16862 0.000001000.00000 76 D30 0.05628 0.05628 0.000001000.00000 77 D31 0.05612 0.05612 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00992 -0.00992 0.000001000.00000 80 D34 -0.00714 -0.00714 0.000001000.00000 81 D35 0.00714 0.00714 0.000001000.00000 82 D36 -0.00278 -0.00278 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00992 0.00992 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00278 0.00278 0.000001000.00000 87 D41 -0.05630 -0.05630 0.000001000.00000 88 D42 -0.05613 -0.05613 0.000001000.00000 RFO step: Lambda0=1.387778781D-17 Lambda=-5.18566625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.08345471 RMS(Int)= 0.00756936 Iteration 2 RMS(Cart)= 0.00771658 RMS(Int)= 0.00329948 Iteration 3 RMS(Cart)= 0.00013210 RMS(Int)= 0.00329869 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00329869 ClnCor: largest displacement from symmetrization is 4.89D-01 for atom 9. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68611 -0.07198 0.00000 0.00405 0.00755 2.69366 R2 2.06308 -0.01355 0.00000 -0.00847 -0.00847 2.05461 R3 2.06341 -0.01268 0.00000 -0.01233 -0.01233 2.05108 R4 2.68612 -0.07198 0.00000 -0.02724 -0.02194 2.66418 R5 2.05935 -0.03312 0.00000 0.00943 0.00943 2.06878 R6 4.54241 0.08969 0.00000 -0.02620 -0.02728 4.51514 R7 2.06308 -0.01355 0.00000 -0.00753 -0.00753 2.05555 R8 2.06341 -0.01268 0.00000 -0.01265 -0.01265 2.05076 R9 2.68611 -0.07198 0.00000 -0.01821 -0.02339 2.66272 R10 2.06341 -0.01268 0.00000 -0.00587 -0.00587 2.05754 R11 2.06308 -0.01355 0.00000 -0.01074 -0.01074 2.05234 R12 2.68612 -0.07198 0.00000 -0.04950 -0.05336 2.63276 R13 2.05935 -0.03312 0.00000 -0.01963 -0.01963 2.03972 R14 2.06341 -0.01268 0.00000 -0.00619 -0.00619 2.05722 R15 2.06308 -0.01355 0.00000 -0.00979 -0.00979 2.05329 R16 4.54241 0.08969 0.00000 -0.02619 -0.02502 4.51739 A1 2.10452 -0.00517 0.00000 -0.01219 -0.01378 2.09075 A2 2.08167 -0.00756 0.00000 -0.01143 -0.01070 2.07097 A3 1.98354 0.01052 0.00000 0.02051 0.01962 2.00315 A4 2.17685 0.04442 0.00000 -0.12289 -0.12774 2.04911 A5 2.05305 -0.02246 0.00000 0.09411 0.09070 2.14375 A6 2.05305 -0.02246 0.00000 0.02580 0.02418 2.07723 A7 1.43491 0.03882 0.00000 0.05549 0.07084 1.50575 A8 2.10452 -0.00517 0.00000 -0.02474 -0.02730 2.07722 A9 2.08167 -0.00756 0.00000 0.02929 0.02851 2.11018 A10 1.80955 0.01096 0.00000 0.01460 0.00947 1.81903 A11 1.92200 -0.04734 0.00000 -0.10887 -0.11399 1.80801 A12 1.98354 0.01052 0.00000 0.01394 0.01459 1.99813 A13 1.43489 0.03882 0.00000 0.01621 0.01466 1.44954 A14 1.92202 -0.04734 0.00000 0.01580 0.01637 1.93839 A15 1.80955 0.01096 0.00000 -0.03289 -0.03197 1.77758 A16 2.08167 -0.00756 0.00000 -0.04361 -0.04268 2.03899 A17 2.10452 -0.00517 0.00000 0.03599 0.03583 2.14036 A18 1.98354 0.01052 0.00000 0.00876 0.00858 1.99211 A19 2.17685 0.04442 0.00000 0.00257 0.00366 2.18052 A20 2.05305 -0.02246 0.00000 0.03266 0.03203 2.08508 A21 2.05305 -0.02246 0.00000 -0.03565 -0.03631 2.01674 A22 2.08167 -0.00756 0.00000 -0.00288 -0.00090 2.08077 A23 2.10452 -0.00517 0.00000 0.02344 0.02024 2.12476 A24 1.98354 0.01052 0.00000 0.00218 0.00205 1.98559 A25 1.43489 0.03882 0.00000 0.12290 0.13512 1.57001 A26 1.80955 0.01096 0.00000 -0.00358 -0.01201 1.79754 A27 1.92202 -0.04734 0.00000 -0.11559 -0.11646 1.80556 A28 1.43491 0.03882 0.00000 -0.05120 -0.05037 1.38453 A29 1.92200 -0.04734 0.00000 0.02252 0.02265 1.94465 A30 1.80955 0.01096 0.00000 -0.01471 -0.01490 1.79465 D1 -2.67966 -0.02845 0.00000 -0.12126 -0.11736 -2.79702 D2 0.48575 -0.00240 0.00000 0.03093 0.03394 0.51969 D3 -0.06303 -0.03014 0.00000 -0.12197 -0.12180 -0.18484 D4 3.10238 -0.00410 0.00000 0.03023 0.02949 3.13187 D5 -1.83501 0.06362 0.00000 0.19436 0.18941 -1.64561 D6 2.67963 0.02845 0.00000 0.14496 0.13920 2.81883 D7 0.06300 0.03015 0.00000 0.10107 0.09988 0.16289 D8 1.28276 0.03758 0.00000 0.04302 0.04502 1.32778 D9 -0.48578 0.00241 0.00000 -0.00639 -0.00519 -0.49097 D10 -3.10241 0.00410 0.00000 -0.05027 -0.04450 3.13627 D11 0.00000 0.00000 0.00000 0.11704 0.11466 0.11466 D12 2.06629 0.00322 0.00000 0.07679 0.07503 2.14132 D13 -2.08884 -0.00233 0.00000 0.07610 0.07468 -2.01416 D14 2.08885 0.00233 0.00000 0.10252 0.10290 2.19175 D15 -2.12805 0.00555 0.00000 0.06226 0.06327 -2.06478 D16 0.00000 0.00000 0.00000 0.06158 0.06293 0.06293 D17 -2.06630 -0.00322 0.00000 0.07144 0.07058 -1.99572 D18 -0.00001 0.00000 0.00000 0.03119 0.03095 0.03094 D19 2.12804 -0.00555 0.00000 0.03051 0.03061 2.15865 D20 1.83500 -0.06362 0.00000 0.01025 0.00947 1.84447 D21 -1.28278 -0.03758 0.00000 0.03252 0.03190 -1.25087 D22 -0.06303 -0.03014 0.00000 -0.01473 -0.01454 -0.07757 D23 3.10238 -0.00410 0.00000 0.00754 0.00789 3.11027 D24 -2.67966 -0.02845 0.00000 -0.01939 -0.01989 -2.69955 D25 0.48575 -0.00240 0.00000 0.00288 0.00254 0.48829 D26 0.06300 0.03015 0.00000 -0.00617 -0.00656 0.05644 D27 2.67963 0.02845 0.00000 0.04308 0.04262 2.72225 D28 -3.10241 0.00410 0.00000 -0.02759 -0.02738 -3.12978 D29 -0.48578 0.00241 0.00000 0.02167 0.02180 -0.46397 D30 1.83500 -0.06362 0.00000 -0.18807 -0.18119 1.65380 D31 -1.28278 -0.03758 0.00000 -0.03587 -0.02990 -1.31267 D32 0.00000 0.00000 0.00000 -0.05669 -0.05110 -0.05110 D33 -2.06630 -0.00322 0.00000 -0.03704 -0.03323 -2.09953 D34 2.08885 0.00233 0.00000 -0.04265 -0.03848 2.05037 D35 -2.08884 -0.00233 0.00000 -0.06906 -0.06790 -2.15674 D36 2.12804 -0.00555 0.00000 -0.04941 -0.05002 2.07802 D37 0.00000 0.00000 0.00000 -0.05502 -0.05527 -0.05527 D38 2.06629 0.00322 0.00000 -0.03170 -0.03116 2.03513 D39 -0.00001 0.00000 0.00000 -0.01205 -0.01329 -0.01330 D40 -2.12805 0.00555 0.00000 -0.01765 -0.01854 -2.14658 D41 -1.83501 0.06362 0.00000 -0.00395 -0.00551 -1.84052 D42 1.28276 0.03758 0.00000 -0.02537 -0.02632 1.25644 Item Value Threshold Converged? Maximum Force 0.089694 0.000450 NO RMS Force 0.032261 0.000300 NO Maximum Displacement 0.437219 0.001800 NO RMS Displacement 0.086000 0.001200 NO Predicted change in Energy=-5.070293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701190 2.725701 -0.124080 2 6 0 1.276561 1.451995 0.156020 3 6 0 0.925317 0.380907 -0.690734 4 6 0 -0.769082 -0.128436 0.914997 5 6 0 -0.339519 1.080251 1.498077 6 6 0 -1.041703 2.282624 1.450881 7 1 0 1.164517 3.626426 0.271060 8 1 0 1.836072 1.242291 1.073326 9 1 0 0.619854 1.120445 1.991068 10 1 0 -2.021505 2.307585 0.977079 11 1 0 -0.896043 3.059270 2.196671 12 1 0 0.167673 2.861521 -1.059480 13 1 0 1.553690 -0.506835 -0.706920 14 1 0 0.366679 0.553249 -1.605020 15 1 0 -1.756180 -0.128771 0.455513 16 1 0 -0.447652 -1.100377 1.277662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425424 0.000000 3 C 2.422682 1.409821 0.000000 4 C 3.374534 2.694154 2.389308 0.000000 5 C 2.534161 2.133313 2.622934 1.409053 0.000000 6 C 2.390501 2.782257 3.474509 2.484895 1.393195 7 H 1.087251 2.180353 3.393473 4.272289 3.201672 8 H 2.218613 1.094751 2.164108 2.948014 2.222580 9 H 2.656560 1.977016 2.798623 2.155638 1.079376 10 H 2.966554 3.504770 3.895825 2.739821 2.146361 11 H 2.836953 3.386413 4.339135 3.438063 2.171237 12 H 1.085384 2.166525 2.619817 3.703500 3.157730 13 H 3.393486 2.158352 1.087751 2.858159 3.311358 14 H 2.650401 2.176440 1.085217 2.846951 3.225779 15 H 3.810853 3.433079 2.960419 1.088802 2.134386 16 H 4.233626 3.278048 2.820254 1.086053 2.194405 6 7 8 9 10 6 C 0.000000 7 H 2.839928 0.000000 8 H 3.083250 2.603597 0.000000 9 H 2.098388 3.087884 1.528490 0.000000 10 H 1.088633 3.519737 4.003126 3.068265 0.000000 11 H 1.086554 2.876726 3.468107 2.469667 1.821840 12 H 2.845983 1.830059 3.155047 3.541420 3.040875 13 H 4.378728 4.265179 2.511664 3.286219 4.851684 14 H 3.783227 3.687905 3.131681 3.649336 3.930439 15 H 2.704822 4.760883 3.894326 3.092573 2.505646 16 H 3.439127 5.094606 3.277994 2.565262 3.765842 11 12 13 14 15 11 H 0.000000 12 H 3.431197 0.000000 13 H 5.210484 3.659394 0.000000 14 H 4.725194 2.380197 1.827391 0.000000 15 H 3.732971 3.865004 3.528374 3.036029 0.000000 16 H 4.283491 4.640850 2.880318 3.421617 1.825429 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02 [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754735 -1.475866 -0.231472 2 6 0 -1.092254 -0.292733 0.488327 3 6 0 -1.490565 0.832160 -0.262379 4 6 0 0.794622 1.520885 -0.151167 5 6 0 0.969024 0.255058 0.442714 6 6 0 1.550755 -0.845972 -0.182038 7 1 0 -0.756557 -2.436728 0.277307 8 1 0 -0.903181 -0.175933 1.560282 9 1 0 0.598767 0.081683 1.441664 10 1 0 1.954218 -0.734981 -1.187036 11 1 0 2.008435 -1.650411 0.387178 12 1 0 -0.981073 -1.522365 -1.291976 13 1 0 -2.035237 1.632041 0.234335 14 1 0 -1.681269 0.752230 -1.327714 15 1 0 1.211038 1.657593 -1.147860 16 1 0 0.723775 2.435678 0.429907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4093356 3.7721796 2.3901337 Standard basis: 3-21G (6D, 7F) There are 74 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 227.6024430823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.487215953 A.U. after 17 cycles Convg = 0.6120D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033901630 -0.027912909 0.010603746 2 6 0.040541875 0.031347216 -0.108553051 3 6 0.022264324 0.016673972 0.022585319 4 6 -0.000342758 0.031114442 0.012621049 5 6 -0.097871270 -0.027764682 0.067681843 6 6 0.003174449 -0.024149980 -0.002000954 7 1 -0.012063034 -0.008526816 0.006316825 8 1 0.012422929 0.012326633 -0.035463626 9 1 -0.032053860 -0.010096872 0.017613901 10 1 0.010831113 -0.000315882 -0.000317415 11 1 0.010574128 -0.004259819 -0.012545912 12 1 0.001453304 -0.004420884 0.009942302 13 1 -0.013823189 0.002162076 0.008213875 14 1 0.001365560 0.001839058 0.011259668 15 1 0.010604089 0.000223993 -0.000414042 16 1 0.009020711 0.011760454 -0.007543528 ------------------------------------------------------------------- Cartesian Forces: Max 0.108553051 RMS 0.028490377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059162654 RMS 0.023035693 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.14054 -0.03980 -0.03104 -0.01016 0.01278 Eigenvalues --- 0.01285 0.01681 0.02391 0.02422 0.02569 Eigenvalues --- 0.02719 0.02775 0.03018 0.03185 0.03336 Eigenvalues --- 0.05536 0.05822 0.05975 0.06042 0.06075 Eigenvalues --- 0.06977 0.07307 0.07419 0.12381 0.13107 Eigenvalues --- 0.13512 0.14426 0.23557 0.33164 0.33853 Eigenvalues --- 0.35332 0.35507 0.35555 0.35610 0.35803 Eigenvalues --- 0.36070 0.36196 0.36229 0.36327 0.39076 Eigenvalues --- 0.43430 0.679751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D25 D1 1 0.57365 -0.57358 -0.17225 -0.17118 0.17053 D29 D27 D6 D2 D9 1 -0.17048 -0.17007 0.16885 0.16838 0.16816 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06346 0.06346 -0.00151 -0.14054 2 R2 0.00428 0.00428 0.00584 -0.03980 3 R3 0.00343 0.00343 0.01421 -0.03104 4 R4 -0.06008 -0.06008 0.00428 -0.01016 5 R5 0.00000 0.00000 -0.00057 0.01278 6 R6 0.57365 0.57365 -0.00046 0.01285 7 R7 -0.00428 -0.00428 -0.00123 0.01681 8 R8 -0.00343 -0.00343 0.00686 0.02391 9 R9 -0.06246 -0.06246 -0.00001 0.02422 10 R10 -0.00343 -0.00343 0.00010 0.02569 11 R11 -0.00428 -0.00428 -0.00004 0.02719 12 R12 0.05888 0.05888 0.00009 0.02775 13 R13 0.00000 0.00000 0.01250 0.03018 14 R14 0.00343 0.00343 0.00277 0.03185 15 R15 0.00428 0.00428 -0.00179 0.03336 16 R16 -0.57358 -0.57358 0.00007 0.05536 17 A1 -0.03592 -0.03592 -0.00059 0.05822 18 A2 -0.02458 -0.02458 0.00480 0.05975 19 A3 -0.02386 -0.02386 0.00180 0.06042 20 A4 0.00124 0.00124 -0.00003 0.06075 21 A5 -0.01406 -0.01406 0.00027 0.06977 22 A6 0.01293 0.01293 -0.00016 0.07307 23 A7 -0.10871 -0.10871 0.00264 0.07419 24 A8 0.03187 0.03187 0.00010 0.12381 25 A9 0.02016 0.02016 0.00042 0.13107 26 A10 -0.04258 -0.04258 -0.00546 0.13512 27 A11 -0.00911 -0.00911 -0.00465 0.14426 28 A12 0.02309 0.02309 0.00011 0.23557 29 A13 -0.11273 -0.11273 0.00265 0.33164 30 A14 -0.01384 -0.01384 0.01119 0.33853 31 A15 -0.03436 -0.03436 0.00073 0.35332 32 A16 0.02904 0.02904 -0.00005 0.35507 33 A17 0.02620 0.02620 -0.00010 0.35555 34 A18 0.02558 0.02558 -0.00181 0.35610 35 A19 -0.00040 -0.00040 -0.00146 0.35803 36 A20 0.01377 0.01377 0.00031 0.36070 37 A21 -0.01340 -0.01340 -0.01084 0.36196 38 A22 -0.02467 -0.02467 -0.00005 0.36229 39 A23 -0.02200 -0.02200 -0.00148 0.36327 40 A24 -0.02515 -0.02515 -0.00197 0.39076 41 A25 0.11396 0.11396 -0.01893 0.43430 42 A26 0.03928 0.03928 0.10246 0.67975 43 A27 0.01094 0.01094 0.000001000.00000 44 A28 0.10707 0.10707 0.000001000.00000 45 A29 0.01224 0.01224 0.000001000.00000 46 A30 0.03757 0.03757 0.000001000.00000 47 D1 0.17053 0.17053 0.000001000.00000 48 D2 0.16838 0.16838 0.000001000.00000 49 D3 -0.01063 -0.01063 0.000001000.00000 50 D4 -0.01278 -0.01278 0.000001000.00000 51 D5 0.06199 0.06199 0.000001000.00000 52 D6 0.16885 0.16885 0.000001000.00000 53 D7 -0.01233 -0.01233 0.000001000.00000 54 D8 0.06129 0.06129 0.000001000.00000 55 D9 0.16816 0.16816 0.000001000.00000 56 D10 -0.01302 -0.01302 0.000001000.00000 57 D11 0.00310 0.00310 0.000001000.00000 58 D12 -0.00809 -0.00809 0.000001000.00000 59 D13 -0.00480 -0.00480 0.000001000.00000 60 D14 0.00566 0.00566 0.000001000.00000 61 D15 -0.00554 -0.00554 0.000001000.00000 62 D16 -0.00225 -0.00225 0.000001000.00000 63 D17 0.00933 0.00933 0.000001000.00000 64 D18 -0.00186 -0.00186 0.000001000.00000 65 D19 0.00143 0.00143 0.000001000.00000 66 D20 -0.06018 -0.06018 0.000001000.00000 67 D21 -0.05910 -0.05910 0.000001000.00000 68 D22 0.00942 0.00942 0.000001000.00000 69 D23 0.01050 0.01050 0.000001000.00000 70 D24 -0.17225 -0.17225 0.000001000.00000 71 D25 -0.17118 -0.17118 0.000001000.00000 72 D26 0.01100 0.01100 0.000001000.00000 73 D27 -0.17007 -0.17007 0.000001000.00000 74 D28 0.01059 0.01059 0.000001000.00000 75 D29 -0.17048 -0.17048 0.000001000.00000 76 D30 0.06284 0.06284 0.000001000.00000 77 D31 0.06069 0.06069 0.000001000.00000 78 D32 0.00349 0.00349 0.000001000.00000 79 D33 -0.00675 -0.00675 0.000001000.00000 80 D34 -0.00592 -0.00592 0.000001000.00000 81 D35 0.00483 0.00483 0.000001000.00000 82 D36 -0.00541 -0.00541 0.000001000.00000 83 D37 -0.00457 -0.00457 0.000001000.00000 84 D38 0.01075 0.01075 0.000001000.00000 85 D39 0.00051 0.00051 0.000001000.00000 86 D40 0.00134 0.00134 0.000001000.00000 87 D41 -0.05966 -0.05966 0.000001000.00000 88 D42 -0.06007 -0.06007 0.000001000.00000 RFO step: Lambda0=1.621039130D-05 Lambda=-4.39400726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.08186813 RMS(Int)= 0.00769751 Iteration 2 RMS(Cart)= 0.00788281 RMS(Int)= 0.00300319 Iteration 3 RMS(Cart)= 0.00013921 RMS(Int)= 0.00300230 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00300230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69366 -0.05226 0.00000 -0.00716 -0.01089 2.68277 R2 2.05461 -0.00991 0.00000 -0.00698 -0.00698 2.04762 R3 2.05108 -0.00984 0.00000 -0.00547 -0.00547 2.04561 R4 2.66418 -0.04802 0.00000 -0.00873 -0.01171 2.65246 R5 2.06878 -0.02573 0.00000 -0.01443 -0.01443 2.05435 R6 4.51514 0.05738 0.00000 -0.10435 -0.10420 4.41094 R7 2.05555 -0.00987 0.00000 -0.00705 -0.00705 2.04850 R8 2.05076 -0.00990 0.00000 -0.00575 -0.00575 2.04501 R9 2.66272 -0.05063 0.00000 -0.00329 -0.00010 2.66262 R10 2.05754 -0.00944 0.00000 -0.00936 -0.00936 2.04817 R11 2.05234 -0.01037 0.00000 -0.00580 -0.00580 2.04654 R12 2.63276 -0.04648 0.00000 -0.00346 0.00025 2.63300 R13 2.03972 -0.02082 0.00000 0.00841 0.00841 2.04814 R14 2.05722 -0.00962 0.00000 -0.00956 -0.00956 2.04766 R15 2.05329 -0.01024 0.00000 -0.00568 -0.00568 2.04761 R16 4.51739 0.05916 0.00000 -0.11070 -0.11092 4.40647 A1 2.09075 -0.00362 0.00000 0.02966 0.02898 2.11973 A2 2.07097 -0.00395 0.00000 -0.03384 -0.03336 2.03761 A3 2.00315 0.00673 0.00000 0.00306 0.00305 2.00620 A4 2.04911 0.02977 0.00000 -0.06616 -0.06838 1.98073 A5 2.14375 -0.01802 0.00000 0.03177 0.03000 2.17375 A6 2.07723 -0.01518 0.00000 0.01801 0.01666 2.09389 A7 1.50575 0.03190 0.00000 0.02843 0.03134 1.53708 A8 2.07722 -0.00226 0.00000 0.02648 0.02522 2.10244 A9 2.11018 -0.00619 0.00000 -0.02476 -0.02390 2.08628 A10 1.81903 0.00544 0.00000 -0.02272 -0.02454 1.79448 A11 1.80801 -0.03608 0.00000 -0.02041 -0.02095 1.78706 A12 1.99813 0.00744 0.00000 0.00490 0.00485 2.00298 A13 1.44954 0.02772 0.00000 0.07768 0.09057 1.54011 A14 1.93839 -0.03353 0.00000 -0.08524 -0.08715 1.85124 A15 1.77758 0.00601 0.00000 0.00498 -0.00227 1.77530 A16 2.03899 -0.00360 0.00000 -0.00471 -0.00574 2.03325 A17 2.14036 -0.00520 0.00000 -0.00687 -0.00861 2.13175 A18 1.99211 0.00753 0.00000 0.01128 0.01202 2.00413 A19 2.18052 0.03350 0.00000 -0.13004 -0.13543 2.04509 A20 2.08508 -0.01884 0.00000 0.06817 0.06455 2.14963 A21 2.01674 -0.01539 0.00000 0.05561 0.05251 2.06925 A22 2.08077 -0.00621 0.00000 0.00021 -0.00048 2.08029 A23 2.12476 -0.00317 0.00000 -0.00791 -0.00998 2.11477 A24 1.98559 0.00839 0.00000 0.01276 0.01358 1.99917 A25 1.57001 0.02999 0.00000 0.04028 0.04237 1.61237 A26 1.79754 0.00656 0.00000 -0.02102 -0.02311 1.77444 A27 1.80556 -0.03611 0.00000 -0.01750 -0.01725 1.78831 A28 1.38453 0.02914 0.00000 0.06861 0.08224 1.46677 A29 1.94465 -0.03365 0.00000 -0.08815 -0.09111 1.85354 A30 1.79465 0.00479 0.00000 0.00631 -0.00049 1.79417 D1 -2.79702 -0.02530 0.00000 -0.07260 -0.07159 -2.86861 D2 0.51969 -0.00140 0.00000 0.03468 0.03536 0.55505 D3 -0.18484 -0.02504 0.00000 -0.07422 -0.07397 -0.25881 D4 3.13187 -0.00113 0.00000 0.03306 0.03297 -3.11834 D5 -1.64561 0.04829 0.00000 0.07264 0.07144 -1.57417 D6 2.81883 0.02450 0.00000 0.08094 0.07943 2.89826 D7 0.16289 0.02480 0.00000 0.06394 0.06342 0.22631 D8 1.32778 0.02480 0.00000 -0.02854 -0.02820 1.29958 D9 -0.49097 0.00101 0.00000 -0.02025 -0.02020 -0.51117 D10 3.13627 0.00131 0.00000 -0.03725 -0.03621 3.10006 D11 0.11466 -0.00360 0.00000 -0.03845 -0.03529 0.07937 D12 2.14132 0.00100 0.00000 -0.01935 -0.01803 2.12328 D13 -2.01416 -0.00295 0.00000 -0.04467 -0.04439 -2.05855 D14 2.19175 0.00252 0.00000 -0.00537 -0.00346 2.18830 D15 -2.06478 0.00712 0.00000 0.01373 0.01380 -2.05098 D16 0.06293 0.00316 0.00000 -0.01159 -0.01255 0.05038 D17 -1.99572 -0.00248 0.00000 -0.01842 -0.01653 -2.01225 D18 0.03094 0.00212 0.00000 0.00068 0.00073 0.03167 D19 2.15865 -0.00184 0.00000 -0.02463 -0.02563 2.13302 D20 1.84447 -0.04619 0.00000 -0.18160 -0.17626 1.66821 D21 -1.25087 -0.02587 0.00000 -0.01215 -0.00974 -1.26062 D22 -0.07757 -0.02206 0.00000 -0.12407 -0.12354 -0.20111 D23 3.11027 -0.00174 0.00000 0.04537 0.04298 -3.12994 D24 -2.69955 -0.02155 0.00000 -0.12673 -0.12213 -2.82168 D25 0.48829 -0.00123 0.00000 0.04271 0.04439 0.53268 D26 0.05644 0.02180 0.00000 0.11391 0.11285 0.16929 D27 2.72225 0.02159 0.00000 0.12959 0.12407 2.84632 D28 -3.12978 0.00204 0.00000 -0.04906 -0.04516 3.10824 D29 -0.46397 0.00183 0.00000 -0.03338 -0.03394 -0.49791 D30 1.65380 -0.05014 0.00000 -0.07656 -0.07586 1.57795 D31 -1.31267 -0.02624 0.00000 0.03072 0.03109 -1.28158 D32 -0.05110 0.00202 0.00000 0.06257 0.06035 0.00925 D33 -2.09953 -0.00165 0.00000 0.03792 0.03695 -2.06258 D34 2.05037 0.00282 0.00000 0.06441 0.06474 2.11511 D35 -2.15674 -0.00316 0.00000 0.02393 0.02257 -2.13417 D36 2.07802 -0.00683 0.00000 -0.00071 -0.00083 2.07719 D37 -0.05527 -0.00236 0.00000 0.02578 0.02697 -0.02831 D38 2.03513 0.00129 0.00000 0.03618 0.03477 2.06990 D39 -0.01330 -0.00238 0.00000 0.01154 0.01137 -0.00193 D40 -2.14658 0.00209 0.00000 0.03802 0.03916 -2.10742 D41 -1.84052 0.04494 0.00000 0.17878 0.17290 -1.66762 D42 1.25644 0.02519 0.00000 0.01581 0.01489 1.27133 Item Value Threshold Converged? Maximum Force 0.059163 0.000450 NO RMS Force 0.023036 0.000300 NO Maximum Displacement 0.346372 0.001800 NO RMS Displacement 0.084908 0.001200 NO Predicted change in Energy=-3.684651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682392 2.690033 -0.114524 2 6 0 1.329313 1.454051 0.148695 3 6 0 0.895624 0.407909 -0.680556 4 6 0 -0.734885 -0.077435 0.917636 5 6 0 -0.308334 1.058088 1.634520 6 6 0 -1.010446 2.243312 1.425620 7 1 0 1.078213 3.626444 0.260378 8 1 0 1.892950 1.233275 1.051682 9 1 0 0.630533 1.100295 2.174360 10 1 0 -1.934461 2.217580 0.860229 11 1 0 -0.929616 3.072540 2.118383 12 1 0 0.136558 2.765477 -1.046272 13 1 0 1.458347 -0.516800 -0.738474 14 1 0 0.302030 0.632945 -1.556971 15 1 0 -1.687940 0.002485 0.407712 16 1 0 -0.460409 -1.082354 1.213703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419663 0.000000 3 C 2.360922 1.403623 0.000000 4 C 3.276112 2.682840 2.334167 0.000000 5 C 2.589196 2.246409 2.689206 1.409000 0.000000 6 C 2.331802 2.779917 3.381979 2.391621 1.393325 7 H 1.083555 2.189707 3.358223 4.175887 3.226025 8 H 2.224327 1.087113 2.162530 2.939633 2.283866 9 H 2.787283 2.171810 2.949613 2.197901 1.083827 10 H 2.832186 3.426584 3.695715 2.590246 2.142017 11 H 2.780423 3.406161 4.273853 3.376693 2.162898 12 H 1.082489 2.137861 2.503609 3.563495 3.209323 13 H 3.357857 2.165173 1.084020 2.783165 3.351498 14 H 2.541052 2.153793 1.082173 2.775520 3.277027 15 H 3.621342 3.358266 2.832578 1.083846 2.126656 16 H 4.159457 3.281874 2.765489 1.082984 2.186711 6 7 8 9 10 6 C 0.000000 7 H 2.762850 0.000000 8 H 3.096726 2.649003 0.000000 9 H 2.135395 3.200809 1.694635 0.000000 10 H 1.083574 3.379486 3.956588 3.091029 0.000000 11 H 1.083547 2.791123 3.533783 2.515342 1.823080 12 H 2.774622 1.826284 3.135916 3.659142 2.867762 13 H 4.289110 4.278864 2.540925 3.432911 4.641534 14 H 3.634793 3.586956 3.113919 3.774806 3.654561 15 H 2.552732 4.561402 3.840874 3.114730 2.274245 16 H 3.377500 5.044697 3.305554 2.622398 3.631438 11 12 13 14 15 11 H 0.000000 12 H 3.353514 0.000000 13 H 5.171785 3.551790 0.000000 14 H 4.580044 2.199065 1.824533 0.000000 15 H 3.595370 3.616212 3.388587 2.866607 0.000000 16 H 4.278054 4.502184 2.795080 3.346670 1.825741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801714 -1.408910 -0.222485 2 6 0 -1.135825 -0.251798 0.529116 3 6 0 -1.433451 0.865493 -0.266647 4 6 0 0.829202 1.432057 -0.178650 5 6 0 1.057987 0.231416 0.522350 6 6 0 1.467523 -0.872383 -0.222809 7 1 0 -0.793969 -2.393770 0.229271 8 1 0 -0.929943 -0.124393 1.588924 9 1 0 0.752158 0.077758 1.550717 10 1 0 1.745629 -0.735398 -1.261089 11 1 0 1.918147 -1.734837 0.253830 12 1 0 -1.045865 -1.392188 -1.276948 13 1 0 -1.915998 1.734864 0.165141 14 1 0 -1.599180 0.735513 -1.328125 15 1 0 1.170589 1.464278 -1.206822 16 1 0 0.796104 2.392924 0.319843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372346 3.7559393 2.4721703 Standard basis: 3-21G (6D, 7F) There are 74 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 228.7866102427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.519188585 A.U. after 14 cycles Convg = 0.6775D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031350531 -0.017416073 0.015704498 2 6 0.008792135 0.026118955 -0.094123661 3 6 0.021588923 0.004866004 0.023343111 4 6 0.014165892 0.016477989 0.021985429 5 6 -0.092091388 -0.019491830 0.024996961 6 6 0.017186640 -0.010935517 0.009858852 7 1 -0.008177261 -0.007389372 0.005909662 8 1 0.008214702 0.010876190 -0.025519883 9 1 -0.025798891 -0.008903026 0.009176017 10 1 0.008088711 -0.000320128 0.001232030 11 1 0.008290073 -0.001972016 -0.010045668 12 1 0.000817129 -0.000271374 0.008352759 13 1 -0.010070219 0.001849180 0.007501180 14 1 0.002018854 -0.000539152 0.008033531 15 1 0.008171323 -0.001044238 0.000153614 16 1 0.007452847 0.008094408 -0.006558432 ------------------------------------------------------------------- Cartesian Forces: Max 0.094123661 RMS 0.023154860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039079055 RMS 0.018247886 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.20983 -0.03474 -0.01882 0.00291 0.01343 Eigenvalues --- 0.01684 0.02224 0.02354 0.02416 0.02568 Eigenvalues --- 0.02773 0.02967 0.02994 0.03184 0.03319 Eigenvalues --- 0.05738 0.05820 0.06035 0.06068 0.06074 Eigenvalues --- 0.07046 0.07303 0.07599 0.12279 0.12912 Eigenvalues --- 0.13639 0.16902 0.28585 0.33178 0.33875 Eigenvalues --- 0.35332 0.35507 0.35554 0.35610 0.35819 Eigenvalues --- 0.36070 0.36191 0.36236 0.36326 0.39063 Eigenvalues --- 0.44042 0.679691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.54568 -0.54482 0.23614 -0.23534 -0.23509 R4 D24 D1 A13 D29 1 0.23343 0.10894 -0.10882 0.10760 0.10655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06371 -0.23509 0.00029 -0.20983 2 R2 0.00430 0.00207 0.00700 -0.03474 3 R3 0.00346 0.00378 0.02215 -0.01882 4 R4 -0.06001 0.23343 -0.02010 0.00291 5 R5 0.00001 0.00060 -0.00124 0.01343 6 R6 0.57030 -0.54482 -0.00292 0.01684 7 R7 -0.00427 -0.00205 -0.00007 0.02224 8 R8 -0.00341 -0.00398 0.01395 0.02354 9 R9 -0.06233 0.23614 -0.00021 0.02416 10 R10 -0.00342 -0.00381 0.00001 0.02568 11 R11 -0.00426 -0.00213 0.00090 0.02773 12 R12 0.05863 -0.23534 -0.02184 0.02967 13 R13 0.00001 -0.00063 -0.00183 0.02994 14 R14 0.00346 0.00396 -0.00011 0.03184 15 R15 0.00430 0.00205 -0.00359 0.03319 16 R16 -0.56988 0.54568 -0.00005 0.05738 17 A1 -0.03643 0.03101 -0.00119 0.05820 18 A2 -0.02472 0.03450 0.00253 0.06035 19 A3 -0.02349 -0.00588 0.00634 0.06068 20 A4 0.00134 -0.00340 -0.00409 0.06074 21 A5 -0.01553 0.01300 -0.00045 0.07046 22 A6 0.01454 -0.01028 -0.00065 0.07303 23 A7 -0.10591 0.10420 -0.00385 0.07599 24 A8 0.03162 -0.03105 0.00014 0.12279 25 A9 0.01877 -0.02801 0.00093 0.12912 26 A10 -0.03782 -0.01574 -0.00443 0.13639 27 A11 -0.01548 0.02104 0.00250 0.16902 28 A12 0.02209 0.00774 -0.00107 0.28585 29 A13 -0.11086 0.10760 0.00334 0.33178 30 A14 -0.01906 0.02708 0.02005 0.33875 31 A15 -0.03234 -0.02055 0.00149 0.35332 32 A16 0.02659 -0.03652 -0.00005 0.35507 33 A17 0.03107 -0.02903 -0.00007 0.35554 34 A18 0.02442 0.00689 -0.00348 0.35610 35 A19 -0.00048 0.00084 -0.00458 0.35819 36 A20 0.01507 -0.00962 0.00019 0.36070 37 A21 -0.01474 0.00911 -0.01684 0.36191 38 A22 -0.02079 0.03021 -0.00009 0.36236 39 A23 -0.02666 0.02915 0.00267 0.36326 40 A24 -0.02352 -0.00832 -0.00255 0.39063 41 A25 0.11114 -0.10449 -0.02032 0.44042 42 A26 0.03405 0.01844 0.16246 0.67969 43 A27 0.01827 -0.02815 0.000001000.00000 44 A28 0.10466 -0.10576 0.000001000.00000 45 A29 0.01711 -0.02148 0.000001000.00000 46 A30 0.03619 0.01774 0.000001000.00000 47 D1 0.17381 -0.10882 0.000001000.00000 48 D2 0.16971 -0.10413 0.000001000.00000 49 D3 -0.00639 0.01160 0.000001000.00000 50 D4 -0.01049 0.01629 0.000001000.00000 51 D5 0.06739 -0.06417 0.000001000.00000 52 D6 0.17126 -0.10467 0.000001000.00000 53 D7 -0.00942 0.01716 0.000001000.00000 54 D8 0.06603 -0.06453 0.000001000.00000 55 D9 0.16990 -0.10504 0.000001000.00000 56 D10 -0.01078 0.01680 0.000001000.00000 57 D11 0.00014 0.00176 0.000001000.00000 58 D12 -0.00831 -0.00028 0.000001000.00000 59 D13 -0.00354 0.00915 0.000001000.00000 60 D14 0.00314 -0.00623 0.000001000.00000 61 D15 -0.00532 -0.00827 0.000001000.00000 62 D16 -0.00055 0.00115 0.000001000.00000 63 D17 0.00698 0.00434 0.000001000.00000 64 D18 -0.00147 0.00230 0.000001000.00000 65 D19 0.00330 0.01173 0.000001000.00000 66 D20 -0.06848 0.06797 0.000001000.00000 67 D21 -0.06574 0.06496 0.000001000.00000 68 D22 0.00650 -0.01315 0.000001000.00000 69 D23 0.00923 -0.01616 0.000001000.00000 70 D24 -0.17404 0.10894 0.000001000.00000 71 D25 -0.17130 0.10593 0.000001000.00000 72 D26 0.00852 -0.01738 0.000001000.00000 73 D27 -0.17208 0.10600 0.000001000.00000 74 D28 0.00959 -0.01683 0.000001000.00000 75 D29 -0.17101 0.10655 0.000001000.00000 76 D30 0.06919 -0.06986 0.000001000.00000 77 D31 0.06509 -0.06517 0.000001000.00000 78 D32 0.00155 -0.00226 0.000001000.00000 79 D33 -0.00616 -0.00390 0.000001000.00000 80 D34 -0.00415 0.00648 0.000001000.00000 81 D35 0.00283 -0.00932 0.000001000.00000 82 D36 -0.00487 -0.01096 0.000001000.00000 83 D37 -0.00286 -0.00058 0.000001000.00000 84 D38 0.00922 0.00039 0.000001000.00000 85 D39 0.00152 -0.00124 0.000001000.00000 86 D40 0.00353 0.00914 0.000001000.00000 87 D41 -0.06781 0.06414 0.000001000.00000 88 D42 -0.06674 0.06469 0.000001000.00000 RFO step: Lambda0=3.910149248D-07 Lambda=-6.47035333D-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)= 0.08507982 RMS(Int)= 0.00406596 Iteration 2 RMS(Cart)= 0.00460574 RMS(Int)= 0.00156583 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00156579 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68277 -0.03812 0.00000 -0.03634 -0.03476 2.64802 R2 2.04762 -0.00733 0.00000 -0.00635 -0.00635 2.04128 R3 2.04561 -0.00762 0.00000 -0.00912 -0.00912 2.03649 R4 2.65246 -0.03328 0.00000 0.02397 0.02440 2.67686 R5 2.05435 -0.01915 0.00000 -0.00020 -0.00020 2.05415 R6 4.41094 0.03807 0.00000 -0.06879 -0.06789 4.34305 R7 2.04850 -0.00721 0.00000 -0.00837 -0.00837 2.04013 R8 2.04501 -0.00773 0.00000 -0.00869 -0.00869 2.03632 R9 2.66262 -0.03692 0.00000 -0.05471 -0.05517 2.60745 R10 2.04817 -0.00733 0.00000 -0.00682 -0.00682 2.04136 R11 2.04654 -0.00742 0.00000 -0.00692 -0.00692 2.03962 R12 2.63300 -0.03095 0.00000 0.00891 0.00731 2.64031 R13 2.04814 -0.01812 0.00000 -0.00787 -0.00787 2.04027 R14 2.04766 -0.00753 0.00000 -0.00659 -0.00659 2.04107 R15 2.04761 -0.00731 0.00000 -0.00905 -0.00905 2.03856 R16 4.40647 0.03861 0.00000 -0.07120 -0.07209 4.33438 A1 2.11973 -0.00380 0.00000 -0.02061 -0.02114 2.09858 A2 2.03761 -0.00089 0.00000 0.04357 0.04306 2.08067 A3 2.00620 0.00425 0.00000 0.00151 0.00100 2.00721 A4 1.98073 0.03664 0.00000 -0.03908 -0.04143 1.93930 A5 2.17375 -0.02267 0.00000 -0.06080 -0.05969 2.11405 A6 2.09389 -0.01803 0.00000 0.07421 0.07070 2.16460 A7 1.53708 0.02660 0.00000 0.14003 0.14114 1.67823 A8 2.10244 -0.00100 0.00000 0.01733 0.01898 2.12142 A9 2.08628 -0.00514 0.00000 -0.04230 -0.04120 2.04508 A10 1.79448 0.00175 0.00000 -0.05028 -0.05480 1.73969 A11 1.78706 -0.02741 0.00000 -0.06917 -0.06674 1.72033 A12 2.00298 0.00518 0.00000 0.01384 0.01088 2.01387 A13 1.54011 0.02326 0.00000 -0.04387 -0.04389 1.49623 A14 1.85124 -0.02780 0.00000 -0.01447 -0.01340 1.83784 A15 1.77530 0.00441 0.00000 0.00394 0.00341 1.77871 A16 2.03325 -0.00057 0.00000 0.03996 0.04026 2.07351 A17 2.13175 -0.00515 0.00000 -0.01239 -0.01396 2.11780 A18 2.00413 0.00495 0.00000 -0.00026 -0.00064 2.00350 A19 2.04509 0.03729 0.00000 0.01244 0.01360 2.05869 A20 2.14963 -0.02277 0.00000 -0.07971 -0.08054 2.06909 A21 2.06925 -0.01742 0.00000 0.05765 0.05618 2.12543 A22 2.08029 -0.00489 0.00000 -0.04814 -0.04775 2.03254 A23 2.11477 -0.00223 0.00000 0.02607 0.02719 2.14197 A24 1.99917 0.00606 0.00000 0.01411 0.01301 2.01218 A25 1.61237 0.02278 0.00000 0.01526 0.01874 1.63112 A26 1.77444 0.00472 0.00000 0.00478 0.00448 1.77891 A27 1.78831 -0.02816 0.00000 -0.06941 -0.07113 1.71719 A28 1.46677 0.02704 0.00000 0.08244 0.08079 1.54756 A29 1.85354 -0.02740 0.00000 -0.01755 -0.01620 1.83733 A30 1.79417 0.00148 0.00000 -0.04820 -0.04825 1.74592 D1 -2.86861 -0.01955 0.00000 -0.10652 -0.10393 -2.97253 D2 0.55505 -0.00158 0.00000 -0.01763 -0.02016 0.53489 D3 -0.25881 -0.01914 0.00000 -0.05501 -0.05311 -0.31191 D4 -3.11834 -0.00116 0.00000 0.03388 0.03066 -3.08768 D5 -1.57417 0.03632 0.00000 0.09592 0.09660 -1.47758 D6 2.89826 0.01851 0.00000 0.06899 0.06876 2.96702 D7 0.22631 0.01947 0.00000 0.09238 0.09262 0.31893 D8 1.29958 0.01787 0.00000 -0.01149 -0.01400 1.28558 D9 -0.51117 0.00006 0.00000 -0.03842 -0.04184 -0.55301 D10 3.10006 0.00102 0.00000 -0.01503 -0.01798 3.08208 D11 0.07937 -0.00401 0.00000 -0.03975 -0.04203 0.03734 D12 2.12328 -0.00058 0.00000 -0.01306 -0.01397 2.10931 D13 -2.05855 -0.00442 0.00000 -0.01748 -0.01860 -2.07715 D14 2.18830 0.00164 0.00000 0.00753 0.00488 2.19318 D15 -2.05098 0.00507 0.00000 0.03422 0.03295 -2.01803 D16 0.05038 0.00123 0.00000 0.02980 0.02832 0.07869 D17 -2.01225 -0.00256 0.00000 -0.02301 -0.02276 -2.03501 D18 0.03167 0.00086 0.00000 0.00368 0.00530 0.03697 D19 2.13302 -0.00297 0.00000 -0.00075 0.00067 2.13369 D20 1.66821 -0.03825 0.00000 -0.04848 -0.04775 1.62046 D21 -1.26062 -0.02070 0.00000 -0.00364 -0.00471 -1.26533 D22 -0.20111 -0.01885 0.00000 -0.01460 -0.01318 -0.21430 D23 -3.12994 -0.00131 0.00000 0.03024 0.02986 -3.10008 D24 -2.82168 -0.01877 0.00000 -0.07314 -0.07210 -2.89378 D25 0.53268 -0.00122 0.00000 -0.02830 -0.02906 0.50362 D26 0.16929 0.01911 0.00000 0.05142 0.05172 0.22101 D27 2.84632 0.01803 0.00000 0.03508 0.03624 2.88255 D28 3.10824 0.00131 0.00000 -0.00837 -0.01016 3.09808 D29 -0.49791 0.00023 0.00000 -0.02472 -0.02565 -0.52357 D30 1.57795 -0.03908 0.00000 -0.11774 -0.11648 1.46147 D31 -1.28158 -0.02111 0.00000 -0.02885 -0.03271 -1.31430 D32 0.00925 -0.00030 0.00000 -0.08730 -0.08629 -0.07703 D33 -2.06258 -0.00151 0.00000 -0.05902 -0.05829 -2.12087 D34 2.11511 0.00290 0.00000 -0.04454 -0.04490 2.07021 D35 -2.13417 -0.00343 0.00000 -0.07095 -0.07041 -2.20457 D36 2.07719 -0.00465 0.00000 -0.04267 -0.04241 2.03477 D37 -0.02831 -0.00023 0.00000 -0.02819 -0.02902 -0.05733 D38 2.06990 0.00035 0.00000 -0.04939 -0.04890 2.02100 D39 -0.00193 -0.00087 0.00000 -0.02112 -0.02091 -0.02284 D40 -2.10742 0.00354 0.00000 -0.00663 -0.00752 -2.11494 D41 -1.66762 0.03584 0.00000 0.02827 0.03121 -1.63641 D42 1.27133 0.01804 0.00000 -0.03153 -0.03067 1.24066 Item Value Threshold Converged? Maximum Force 0.039079 0.000450 NO RMS Force 0.018248 0.000300 NO Maximum Displacement 0.362491 0.001800 NO RMS Displacement 0.084428 0.001200 NO Predicted change in Energy=-2.796579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688033 2.701508 -0.134665 2 6 0 1.400730 1.526133 0.137571 3 6 0 0.877962 0.431428 -0.593796 4 6 0 -0.781599 -0.096803 0.905787 5 6 0 -0.336244 0.993219 1.625074 6 6 0 -0.952984 2.225736 1.395547 7 1 0 1.054089 3.654071 0.219527 8 1 0 1.992824 1.425097 1.043552 9 1 0 0.606141 0.917320 2.146441 10 1 0 -1.872629 2.205619 0.829476 11 1 0 -0.839546 3.067471 2.060628 12 1 0 0.071019 2.750099 -1.016872 13 1 0 1.392498 -0.516701 -0.636466 14 1 0 0.258240 0.659465 -1.445331 15 1 0 -1.704597 -0.012380 0.350932 16 1 0 -0.514068 -1.103436 1.188715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401269 0.000000 3 C 2.323820 1.416533 0.000000 4 C 3.327597 2.826064 2.298243 0.000000 5 C 2.657833 2.348135 2.591002 1.379806 0.000000 6 C 2.293653 2.758970 3.244902 2.379795 1.397194 7 H 1.080197 2.157544 3.328355 4.231992 3.314924 8 H 2.172533 1.087007 2.216124 3.167425 2.439107 9 H 2.897150 2.244456 2.796226 2.119786 1.079664 10 H 2.780731 3.413988 3.569203 2.548984 2.112669 11 H 2.699396 3.330571 4.116373 3.368924 2.178427 12 H 1.077663 2.144520 2.491262 3.539552 3.198808 13 H 3.332408 2.184576 1.079590 2.698435 3.222261 14 H 2.464245 2.135878 1.077575 2.679731 3.145185 15 H 3.650434 3.472117 2.785513 1.080239 2.122983 16 H 4.204044 3.418478 2.733295 1.079320 2.148952 6 7 8 9 10 6 C 0.000000 7 H 2.729744 0.000000 8 H 3.072899 2.555106 0.000000 9 H 2.169485 3.376901 1.843120 0.000000 10 H 1.080087 3.322007 3.949275 3.088432 0.000000 11 H 1.078758 2.705477 3.428433 2.592397 1.823674 12 H 2.672696 1.819965 3.113569 3.694859 2.735549 13 H 4.141415 4.271133 2.636936 3.227901 4.496784 14 H 3.462781 3.517498 3.128819 3.617783 3.479359 15 H 2.581725 4.590258 4.027031 3.070457 2.275249 16 H 3.364344 5.102187 3.563574 2.501113 3.595079 11 12 13 14 15 11 H 0.000000 12 H 3.225037 0.000000 13 H 5.010252 3.544431 0.000000 14 H 4.392650 2.142283 1.823230 0.000000 15 H 3.627238 3.557385 3.289572 2.744205 0.000000 16 H 4.273480 4.478468 2.703801 3.262281 1.819243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341100 0.930732 -0.267200 2 6 0 1.229615 -0.219708 0.525022 3 6 0 0.855888 -1.341832 -0.254549 4 6 0 -1.406795 -0.944361 -0.189721 5 6 0 -1.082949 0.187432 0.530025 6 6 0 -0.905727 1.382024 -0.172608 7 1 0 1.767717 1.834415 0.142896 8 1 0 1.082941 -0.149781 1.599815 9 1 0 -0.746096 0.071942 1.549272 10 1 0 -1.237885 1.389621 -1.200324 11 1 0 -0.883640 2.345706 0.311693 12 1 0 1.435648 0.826467 -1.335632 13 1 0 0.876000 -2.342590 0.149920 14 1 0 1.000828 -1.271166 -1.319990 15 1 0 -1.706978 -0.836643 -1.221808 16 1 0 -1.775326 -1.833690 0.298346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871098 3.7619833 2.4912935 Standard basis: 3-21G (6D, 7F) There are 74 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 229.5323009239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.541860856 A.U. after 15 cycles Convg = 0.5323D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022182885 -0.000378354 0.022127581 2 6 -0.014431264 0.005977159 -0.075538135 3 6 0.030761560 0.004684306 0.023089691 4 6 0.012488019 0.001857894 0.007062388 5 6 -0.069310828 -0.001658193 0.020688556 6 6 0.018449058 -0.011915894 0.006933233 7 1 -0.007392055 -0.003535747 0.004679584 8 1 0.005456975 0.002139142 -0.022808300 9 1 -0.019204706 -0.000208358 0.010212403 10 1 0.004460775 0.003033069 0.000645033 11 1 0.006786842 -0.002790101 -0.005274797 12 1 0.002147164 -0.001001006 0.004428735 13 1 -0.005875641 0.001504489 0.005513133 14 1 0.001417496 -0.002672078 0.004121886 15 1 0.005241895 0.000221208 0.000334467 16 1 0.006821827 0.004742464 -0.006215458 ------------------------------------------------------------------- Cartesian Forces: Max 0.075538135 RMS 0.018194244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036553498 RMS 0.013669543 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20977 -0.02555 -0.00291 0.00938 0.01664 Eigenvalues --- 0.02215 0.02222 0.02388 0.02548 0.02663 Eigenvalues --- 0.02772 0.02837 0.02974 0.03216 0.05217 Eigenvalues --- 0.05723 0.05943 0.06018 0.06062 0.06782 Eigenvalues --- 0.07048 0.07457 0.07942 0.11873 0.12910 Eigenvalues --- 0.13725 0.17400 0.28485 0.33196 0.33841 Eigenvalues --- 0.35355 0.35506 0.35554 0.35813 0.35843 Eigenvalues --- 0.36070 0.36184 0.36235 0.36623 0.39071 Eigenvalues --- 0.44571 0.678261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.55107 -0.54463 -0.23881 0.23515 0.23456 R1 A28 D24 D6 D29 1 -0.23223 -0.10905 0.10844 -0.10779 0.10725 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06148 -0.23223 -0.00165 -0.20977 2 R2 0.00432 0.00208 -0.00835 -0.02555 3 R3 0.00348 0.00394 -0.02870 -0.00291 4 R4 -0.06442 0.23456 -0.00710 0.00938 5 R5 0.00001 0.00033 -0.00301 0.01664 6 R6 0.57030 -0.54463 -0.01317 0.02215 7 R7 -0.00425 -0.00196 0.00625 0.02222 8 R8 -0.00339 -0.00382 -0.00004 0.02388 9 R9 -0.05820 0.23515 -0.00032 0.02548 10 R10 -0.00340 -0.00376 0.00244 0.02663 11 R11 -0.00425 -0.00207 -0.00641 0.02772 12 R12 0.06164 -0.23881 0.01226 0.02837 13 R13 0.00003 -0.00044 -0.00027 0.02974 14 R14 0.00347 0.00399 -0.00245 0.03216 15 R15 0.00432 0.00218 0.00368 0.05217 16 R16 -0.56972 0.55107 0.00001 0.05723 17 A1 -0.03643 0.03103 0.00203 0.05943 18 A2 -0.01813 0.02693 0.00224 0.06018 19 A3 -0.02059 -0.00644 0.00248 0.06062 20 A4 -0.00127 0.00046 0.00506 0.06782 21 A5 -0.01434 0.01400 0.00182 0.07048 22 A6 0.01549 -0.01370 0.00002 0.07457 23 A7 -0.11140 0.10095 -0.00581 0.07942 24 A8 0.03716 -0.03232 0.00001 0.11873 25 A9 0.02118 -0.02886 0.00049 0.12910 26 A10 -0.03402 -0.01415 -0.00494 0.13725 27 A11 -0.01709 0.02559 0.00898 0.17400 28 A12 0.02015 0.00689 -0.00004 0.28485 29 A13 -0.10439 0.10200 0.00386 0.33196 30 A14 -0.01819 0.02501 0.01647 0.33841 31 A15 -0.03552 -0.01661 0.00091 0.35355 32 A16 0.02140 -0.03258 0.00004 0.35506 33 A17 0.02650 -0.02622 -0.00064 0.35554 34 A18 0.02293 0.00786 -0.00384 0.35813 35 A19 0.00143 0.00022 -0.00499 0.35843 36 A20 0.01489 -0.00681 -0.00080 0.36070 37 A21 -0.01601 0.00695 -0.01082 0.36184 38 A22 -0.02467 0.03505 -0.00011 0.36235 39 A23 -0.02796 0.02696 -0.00368 0.36623 40 A24 -0.02257 -0.00825 -0.00447 0.39071 41 A25 0.10622 -0.09739 -0.00543 0.44571 42 A26 0.03815 0.01299 0.11986 0.67826 43 A27 0.01625 -0.02407 0.000001000.00000 44 A28 0.10880 -0.10905 0.000001000.00000 45 A29 0.02027 -0.02480 0.000001000.00000 46 A30 0.03175 0.02046 0.000001000.00000 47 D1 0.17201 -0.10323 0.000001000.00000 48 D2 0.16859 -0.10191 0.000001000.00000 49 D3 -0.00849 0.01500 0.000001000.00000 50 D4 -0.01191 0.01632 0.000001000.00000 51 D5 0.06863 -0.06667 0.000001000.00000 52 D6 0.17348 -0.10779 0.000001000.00000 53 D7 -0.00757 0.01176 0.000001000.00000 54 D8 0.06458 -0.06100 0.000001000.00000 55 D9 0.16943 -0.10212 0.000001000.00000 56 D10 -0.01162 0.01743 0.000001000.00000 57 D11 0.00114 0.00324 0.000001000.00000 58 D12 -0.00610 -0.00135 0.000001000.00000 59 D13 -0.00351 0.01018 0.000001000.00000 60 D14 0.00092 -0.00605 0.000001000.00000 61 D15 -0.00633 -0.01063 0.000001000.00000 62 D16 -0.00374 0.00090 0.000001000.00000 63 D17 0.00853 0.00444 0.000001000.00000 64 D18 0.00129 -0.00014 0.000001000.00000 65 D19 0.00387 0.01139 0.000001000.00000 66 D20 -0.06854 0.06728 0.000001000.00000 67 D21 -0.06738 0.06474 0.000001000.00000 68 D22 0.00809 -0.01502 0.000001000.00000 69 D23 0.00925 -0.01757 0.000001000.00000 70 D24 -0.17222 0.10844 0.000001000.00000 71 D25 -0.17106 0.10590 0.000001000.00000 72 D26 0.00579 -0.01637 0.000001000.00000 73 D27 -0.17544 0.10679 0.000001000.00000 74 D28 0.00947 -0.01590 0.000001000.00000 75 D29 -0.17176 0.10725 0.000001000.00000 76 D30 0.06911 -0.06495 0.000001000.00000 77 D31 0.06569 -0.06363 0.000001000.00000 78 D32 0.00186 -0.00008 0.000001000.00000 79 D33 -0.00679 -0.00166 0.000001000.00000 80 D34 -0.00255 0.00782 0.000001000.00000 81 D35 0.00167 -0.00716 0.000001000.00000 82 D36 -0.00698 -0.00874 0.000001000.00000 83 D37 -0.00274 0.00074 0.000001000.00000 84 D38 0.00770 0.00367 0.000001000.00000 85 D39 -0.00095 0.00209 0.000001000.00000 86 D40 0.00329 0.01157 0.000001000.00000 87 D41 -0.06967 0.06304 0.000001000.00000 88 D42 -0.06599 0.06350 0.000001000.00000 RFO step: Lambda0=1.293796217D-05 Lambda=-4.94624623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.06726798 RMS(Int)= 0.00339453 Iteration 2 RMS(Cart)= 0.00354784 RMS(Int)= 0.00167966 Iteration 3 RMS(Cart)= 0.00002289 RMS(Int)= 0.00167958 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00167958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64802 -0.01851 0.00000 -0.03139 -0.03297 2.61505 R2 2.04128 -0.00409 0.00000 -0.00738 -0.00738 2.03389 R3 2.03649 -0.00490 0.00000 -0.00398 -0.00398 2.03251 R4 2.67686 -0.02921 0.00000 -0.03540 -0.03698 2.63988 R5 2.05415 -0.01624 0.00000 -0.01262 -0.01262 2.04153 R6 4.34305 0.02546 0.00000 -0.11130 -0.11162 4.23143 R7 2.04013 -0.00434 0.00000 -0.00754 -0.00754 2.03259 R8 2.03632 -0.00464 0.00000 -0.00356 -0.00356 2.03276 R9 2.60745 -0.01310 0.00000 0.01862 0.02012 2.62757 R10 2.04136 -0.00463 0.00000 -0.00934 -0.00934 2.03201 R11 2.03962 -0.00436 0.00000 -0.00543 -0.00543 2.03419 R12 2.64031 -0.02341 0.00000 0.00266 0.00430 2.64461 R13 2.04027 -0.01182 0.00000 0.00771 0.00771 2.04798 R14 2.04107 -0.00419 0.00000 -0.00837 -0.00837 2.03270 R15 2.03856 -0.00472 0.00000 -0.00540 -0.00540 2.03316 R16 4.33438 0.02332 0.00000 -0.10302 -0.10269 4.23168 A1 2.09858 0.00126 0.00000 0.02922 0.02739 2.12597 A2 2.08067 -0.00405 0.00000 -0.00650 -0.00545 2.07522 A3 2.00721 0.00260 0.00000 -0.00176 -0.00207 2.00514 A4 1.93930 0.03655 0.00000 0.07911 0.08202 2.02132 A5 2.11405 -0.01839 0.00000 -0.04920 -0.05064 2.06342 A6 2.16460 -0.02157 0.00000 -0.03597 -0.03719 2.12741 A7 1.67823 0.01433 0.00000 -0.01077 -0.01169 1.66653 A8 2.12142 -0.00169 0.00000 0.02805 0.02673 2.14815 A9 2.04508 -0.00022 0.00000 -0.01259 -0.01135 2.03374 A10 1.73969 0.00498 0.00000 -0.02665 -0.02556 1.71413 A11 1.72033 -0.02031 0.00000 0.01106 0.01101 1.73133 A12 2.01387 0.00184 0.00000 -0.00258 -0.00275 2.01112 A13 1.49623 0.01982 0.00000 0.10333 0.10741 1.60364 A14 1.83784 -0.02055 0.00000 -0.10016 -0.10219 1.73565 A15 1.77871 0.00048 0.00000 -0.03272 -0.03493 1.74378 A16 2.07351 -0.00218 0.00000 0.01585 0.01761 2.09112 A17 2.11780 -0.00238 0.00000 -0.01846 -0.01743 2.10036 A18 2.00350 0.00423 0.00000 0.01446 0.01118 2.01467 A19 2.05869 0.03386 0.00000 -0.04377 -0.04897 2.00971 A20 2.06909 -0.01560 0.00000 0.00257 0.00112 2.07020 A21 2.12543 -0.02066 0.00000 0.00991 0.00810 2.13353 A22 2.03254 0.00196 0.00000 0.01784 0.01975 2.05229 A23 2.14197 -0.00576 0.00000 -0.02122 -0.02086 2.12111 A24 2.01218 0.00313 0.00000 0.00850 0.00587 2.01804 A25 1.63112 0.01692 0.00000 -0.02084 -0.02132 1.60980 A26 1.77891 0.00091 0.00000 -0.03582 -0.03498 1.74394 A27 1.71719 -0.01839 0.00000 0.01176 0.01189 1.72907 A28 1.54756 0.01745 0.00000 0.10826 0.11293 1.66049 A29 1.83733 -0.02177 0.00000 -0.09958 -0.10157 1.73576 A30 1.74592 0.00428 0.00000 -0.02419 -0.02663 1.71929 D1 -2.97253 -0.01404 0.00000 -0.05161 -0.05229 -3.02482 D2 0.53489 -0.00118 0.00000 -0.02985 -0.03020 0.50468 D3 -0.31191 -0.01379 0.00000 -0.00338 -0.00351 -0.31542 D4 -3.08768 -0.00093 0.00000 0.01839 0.01858 -3.06910 D5 -1.47758 0.02936 0.00000 0.01108 0.01145 -1.46613 D6 2.96702 0.01427 0.00000 0.04254 0.04325 3.01027 D7 0.31893 0.01392 0.00000 0.01494 0.01516 0.33408 D8 1.28558 0.01738 0.00000 -0.01367 -0.01350 1.27208 D9 -0.55301 0.00230 0.00000 0.01780 0.01830 -0.53471 D10 3.08208 0.00194 0.00000 -0.00980 -0.00979 3.07229 D11 0.03734 -0.00161 0.00000 -0.07397 -0.07069 -0.03336 D12 2.10931 0.00017 0.00000 -0.03597 -0.03700 2.07232 D13 -2.07715 -0.00319 0.00000 -0.07458 -0.07249 -2.14963 D14 2.19318 0.00179 0.00000 -0.05414 -0.05184 2.14134 D15 -2.01803 0.00357 0.00000 -0.01615 -0.01814 -2.03617 D16 0.07869 0.00021 0.00000 -0.05475 -0.05363 0.02506 D17 -2.03501 -0.00052 0.00000 -0.06077 -0.05847 -2.09348 D18 0.03697 0.00127 0.00000 -0.02277 -0.02477 0.01220 D19 2.13369 -0.00209 0.00000 -0.06138 -0.06026 2.07343 D20 1.62046 -0.02673 0.00000 -0.15293 -0.15034 1.47012 D21 -1.26533 -0.01360 0.00000 -0.02367 -0.02292 -1.28824 D22 -0.21430 -0.01397 0.00000 -0.09630 -0.09598 -0.31028 D23 -3.10008 -0.00084 0.00000 0.03296 0.03144 -3.06864 D24 -2.89378 -0.01427 0.00000 -0.12948 -0.12792 -3.02170 D25 0.50362 -0.00113 0.00000 -0.00023 -0.00050 0.50312 D26 0.22101 0.01440 0.00000 0.10654 0.10675 0.32776 D27 2.88255 0.01383 0.00000 0.12146 0.12010 3.00265 D28 3.09808 0.00197 0.00000 -0.02862 -0.02728 3.07079 D29 -0.52357 0.00139 0.00000 -0.01370 -0.01393 -0.53750 D30 1.46147 -0.02596 0.00000 -0.00304 -0.00298 1.45849 D31 -1.31430 -0.01310 0.00000 0.01872 0.01910 -1.29519 D32 -0.07703 0.00667 0.00000 0.06007 0.05673 -0.02030 D33 -2.12087 0.00196 0.00000 0.02086 0.02188 -2.09900 D34 2.07021 0.00459 0.00000 0.05753 0.05591 2.12612 D35 -2.20457 0.00032 0.00000 0.04285 0.04027 -2.16430 D36 2.03477 -0.00439 0.00000 0.00364 0.00542 2.04019 D37 -0.05733 -0.00175 0.00000 0.04032 0.03945 -0.01788 D38 2.02100 0.00315 0.00000 0.05096 0.04851 2.06951 D39 -0.02284 -0.00157 0.00000 0.01176 0.01365 -0.00919 D40 -2.11494 0.00107 0.00000 0.04843 0.04768 -2.06726 D41 -1.63641 0.02969 0.00000 0.16083 0.15819 -1.47822 D42 1.24066 0.01726 0.00000 0.02567 0.02415 1.26481 Item Value Threshold Converged? Maximum Force 0.036553 0.000450 NO RMS Force 0.013670 0.000300 NO Maximum Displacement 0.285031 0.001800 NO RMS Displacement 0.068366 0.001200 NO Predicted change in Energy=-2.413924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658799 2.714270 -0.138450 2 6 0 1.337226 1.529915 0.089604 3 6 0 0.854374 0.411065 -0.593436 4 6 0 -0.740825 -0.079185 0.899516 5 6 0 -0.356243 0.972199 1.724164 6 6 0 -0.899372 2.218328 1.391468 7 1 0 1.010038 3.653574 0.252368 8 1 0 1.914823 1.438714 0.997998 9 1 0 0.558362 0.874522 2.297273 10 1 0 -1.772937 2.229477 0.763934 11 1 0 -0.774067 3.075260 2.029851 12 1 0 0.026598 2.792627 -1.005057 13 1 0 1.359599 -0.538493 -0.595853 14 1 0 0.234118 0.602584 -1.451173 15 1 0 -1.607708 0.023392 0.271620 16 1 0 -0.462915 -1.090405 1.142292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383824 0.000000 3 C 2.355846 1.396966 0.000000 4 C 3.292371 2.750173 2.239175 0.000000 5 C 2.744896 2.418815 2.674272 1.390451 0.000000 6 C 2.239309 2.677897 3.206504 2.354935 1.399469 7 H 1.076290 2.154871 3.354620 4.173464 3.350027 8 H 2.120414 1.080331 2.171007 3.060422 2.429546 9 H 3.054097 2.431043 2.942552 2.133347 1.083742 10 H 2.638685 3.258407 3.471575 2.532500 2.123632 11 H 2.623919 3.257331 4.078160 3.351013 2.165847 12 H 1.075558 2.123786 2.554697 3.530387 3.302903 13 H 3.358691 2.179143 1.075602 2.618945 3.257112 14 H 2.522462 2.109688 1.075691 2.634589 3.250832 15 H 3.542038 3.312911 2.638268 1.075296 2.139225 16 H 4.168225 3.348841 2.646207 1.076448 2.145761 6 7 8 9 10 6 C 0.000000 7 H 2.646380 0.000000 8 H 2.946577 2.506034 0.000000 9 H 2.179745 3.479767 1.961228 0.000000 10 H 1.075657 3.167759 3.778845 3.101933 0.000000 11 H 1.075903 2.583974 3.312573 2.586529 1.820889 12 H 2.632598 1.813698 3.067687 3.855811 2.585497 13 H 4.080742 4.291282 2.599611 3.317946 4.395846 14 H 3.460641 3.579475 3.085826 3.772258 3.403197 15 H 2.563892 4.475621 3.865099 3.085377 2.266382 16 H 3.346685 5.046473 3.474321 2.497584 3.589001 11 12 13 14 15 11 H 0.000000 12 H 3.151446 0.000000 13 H 4.950360 3.611191 0.000000 14 H 4.387265 2.244632 1.816683 0.000000 15 H 3.619425 3.459700 3.142154 2.587625 0.000000 16 H 4.270521 4.464153 2.578238 3.174607 1.819111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404529 -0.857389 -0.228868 2 6 0 -1.177630 0.285793 0.517201 3 6 0 -0.763780 1.409491 -0.202206 4 6 0 1.406050 0.857354 -0.232045 5 6 0 1.172593 -0.286114 0.523821 6 6 0 0.765732 -1.408708 -0.206084 7 1 0 -1.826139 -1.745855 0.208478 8 1 0 -0.970337 0.174970 1.571651 9 1 0 0.959365 -0.175152 1.580570 10 1 0 0.958405 -1.411464 -1.264341 11 1 0 0.679016 -2.377587 0.253613 12 1 0 -1.544933 -0.765426 -1.291250 13 1 0 -0.667781 2.386022 0.238351 14 1 0 -0.957964 1.400878 -1.260189 15 1 0 1.552701 0.775409 -1.294137 16 1 0 1.827048 1.735639 0.226342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5810286 3.8391315 2.5165759 Standard basis: 3-21G (6D, 7F) There are 74 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 230.4684084233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.562546643 A.U. after 14 cycles Convg = 0.7116D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007196324 -0.001718929 0.014033512 2 6 0.000633257 0.004598607 -0.051403617 3 6 0.012802765 0.004594619 0.015530900 4 6 0.020800871 0.000690498 0.012903242 5 6 -0.058045069 0.000506474 -0.005819440 6 6 0.019189912 -0.008711742 0.017273645 7 1 -0.002684038 -0.003231956 0.004156272 8 1 0.009088900 0.000002654 -0.016335001 9 1 -0.018669896 0.000995977 0.007414115 10 1 0.001484571 0.001255037 0.001093310 11 1 0.003644983 -0.000643017 -0.003137057 12 1 0.000947068 -0.000089404 0.001067927 13 1 -0.001193003 0.001920333 0.004927472 14 1 0.000314558 -0.002757965 0.000656472 15 1 0.001183385 0.000700500 0.001787364 16 1 0.003305412 0.001888315 -0.004149117 ------------------------------------------------------------------- Cartesian Forces: Max 0.058045069 RMS 0.013678669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025683927 RMS 0.010249870 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20974 -0.01044 0.00639 0.00981 0.01734 Eigenvalues --- 0.02219 0.02233 0.02402 0.02555 0.02650 Eigenvalues --- 0.02775 0.02950 0.03031 0.03962 0.05213 Eigenvalues --- 0.05706 0.05938 0.06009 0.06201 0.06919 Eigenvalues --- 0.06989 0.07450 0.08119 0.11605 0.12678 Eigenvalues --- 0.14025 0.17344 0.28409 0.33230 0.33796 Eigenvalues --- 0.35355 0.35506 0.35556 0.35814 0.35841 Eigenvalues --- 0.36070 0.36209 0.36234 0.36619 0.39181 Eigenvalues --- 0.44460 0.681301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.55382 -0.54972 -0.23855 0.23495 0.23489 R1 D6 D27 D24 D29 1 -0.23270 -0.10692 0.10630 0.10559 0.10488 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06003 -0.23270 -0.00010 -0.20974 2 R2 0.00429 0.00205 -0.01648 -0.01044 3 R3 0.00344 0.00395 0.01477 0.00639 4 R4 -0.06328 0.23489 -0.01028 0.00981 5 R5 0.00000 0.00029 0.00197 0.01734 6 R6 0.57168 -0.54972 0.00071 0.02219 7 R7 -0.00428 -0.00199 0.01044 0.02233 8 R8 -0.00343 -0.00380 0.00206 0.02402 9 R9 -0.05969 0.23495 -0.00031 0.02555 10 R10 -0.00343 -0.00380 0.00060 0.02650 11 R11 -0.00428 -0.00208 -0.00134 0.02775 12 R12 0.06300 -0.23855 -0.00080 0.02950 13 R13 0.00000 -0.00040 -0.00966 0.03031 14 R14 0.00344 0.00394 -0.01335 0.03962 15 R15 0.00429 0.00217 0.00371 0.05213 16 R16 -0.57153 0.55382 0.00003 0.05706 17 A1 -0.03086 0.02817 -0.00121 0.05938 18 A2 -0.01692 0.02503 0.00195 0.06009 19 A3 -0.01863 -0.00789 0.00250 0.06201 20 A4 -0.00111 0.00043 0.00438 0.06919 21 A5 -0.01427 0.01308 0.00170 0.06989 22 A6 0.01508 -0.01279 0.00036 0.07450 23 A7 -0.10983 0.09839 -0.00506 0.08119 24 A8 0.03312 -0.02998 -0.00023 0.11605 25 A9 0.02104 -0.02796 0.00061 0.12678 26 A10 -0.03296 -0.01287 0.00074 0.14025 27 A11 -0.01751 0.02474 0.00375 0.17344 28 A12 0.01889 0.00780 0.00123 0.28409 29 A13 -0.10498 0.09952 0.00089 0.33230 30 A14 -0.01506 0.02256 0.01266 0.33796 31 A15 -0.03881 -0.01227 0.00049 0.35355 32 A16 0.01755 -0.02966 -0.00007 0.35506 33 A17 0.03001 -0.02565 -0.00056 0.35556 34 A18 0.01907 0.00836 -0.00110 0.35814 35 A19 0.00121 0.00003 -0.00290 0.35841 36 A20 0.01438 -0.00651 -0.00029 0.36070 37 A21 -0.01522 0.00656 -0.00506 0.36209 38 A22 -0.02175 0.03296 -0.00014 0.36234 39 A23 -0.03267 0.02702 -0.00248 0.36619 40 A24 -0.01949 -0.00797 0.00179 0.39181 41 A25 0.10472 -0.09458 -0.00253 0.44460 42 A26 0.03718 0.01105 0.08920 0.68130 43 A27 0.01579 -0.02264 0.000001000.00000 44 A28 0.10983 -0.10473 0.000001000.00000 45 A29 0.01684 -0.02412 0.000001000.00000 46 A30 0.03492 0.01556 0.000001000.00000 47 D1 0.17258 -0.10314 0.000001000.00000 48 D2 0.16981 -0.10197 0.000001000.00000 49 D3 -0.00912 0.01591 0.000001000.00000 50 D4 -0.01189 0.01708 0.000001000.00000 51 D5 0.06689 -0.06210 0.000001000.00000 52 D6 0.17478 -0.10692 0.000001000.00000 53 D7 -0.00727 0.01268 0.000001000.00000 54 D8 0.06252 -0.05693 0.000001000.00000 55 D9 0.17040 -0.10175 0.000001000.00000 56 D10 -0.01165 0.01785 0.000001000.00000 57 D11 0.00021 0.00397 0.000001000.00000 58 D12 -0.00624 -0.00210 0.000001000.00000 59 D13 -0.00141 0.00972 0.000001000.00000 60 D14 0.00077 -0.00602 0.000001000.00000 61 D15 -0.00568 -0.01209 0.000001000.00000 62 D16 -0.00085 -0.00027 0.000001000.00000 63 D17 0.00768 0.00490 0.000001000.00000 64 D18 0.00123 -0.00117 0.000001000.00000 65 D19 0.00606 0.01065 0.000001000.00000 66 D20 -0.06758 0.06375 0.000001000.00000 67 D21 -0.06494 0.06201 0.000001000.00000 68 D22 0.00943 -0.01688 0.000001000.00000 69 D23 0.01208 -0.01862 0.000001000.00000 70 D24 -0.17180 0.10559 0.000001000.00000 71 D25 -0.16916 0.10385 0.000001000.00000 72 D26 0.00740 -0.01597 0.000001000.00000 73 D27 -0.17421 0.10630 0.000001000.00000 74 D28 0.01199 -0.01740 0.000001000.00000 75 D29 -0.16962 0.10488 0.000001000.00000 76 D30 0.06635 -0.06041 0.000001000.00000 77 D31 0.06358 -0.05924 0.000001000.00000 78 D32 -0.00031 0.00273 0.000001000.00000 79 D33 -0.00758 -0.00138 0.000001000.00000 80 D34 -0.00088 0.00900 0.000001000.00000 81 D35 0.00104 -0.00590 0.000001000.00000 82 D36 -0.00623 -0.01002 0.000001000.00000 83 D37 0.00047 0.00036 0.000001000.00000 84 D38 0.00613 0.00574 0.000001000.00000 85 D39 -0.00114 0.00162 0.000001000.00000 86 D40 0.00556 0.01200 0.000001000.00000 87 D41 -0.06859 0.06310 0.000001000.00000 88 D42 -0.06400 0.06167 0.000001000.00000 RFO step: Lambda0=4.534831863D-08 Lambda=-3.61970725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.06689704 RMS(Int)= 0.00256686 Iteration 2 RMS(Cart)= 0.00297220 RMS(Int)= 0.00109328 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00109326 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61505 -0.00826 0.00000 0.03289 0.03398 2.64902 R2 2.03389 -0.00219 0.00000 -0.00291 -0.00291 2.03099 R3 2.03251 -0.00142 0.00000 -0.00258 -0.00258 2.02993 R4 2.63988 -0.01741 0.00000 -0.00911 -0.00812 2.63176 R5 2.04153 -0.00888 0.00000 0.00506 0.00506 2.04659 R6 4.23143 0.01895 0.00000 -0.14545 -0.14592 4.08551 R7 2.03259 -0.00227 0.00000 -0.00140 -0.00140 2.03119 R8 2.03276 -0.00120 0.00000 -0.00251 -0.00251 2.03025 R9 2.62757 -0.01341 0.00000 0.00911 0.00799 2.63556 R10 2.03201 -0.00193 0.00000 -0.00102 -0.00102 2.03099 R11 2.03419 -0.00186 0.00000 -0.00329 -0.00329 2.03090 R12 2.64461 -0.01973 0.00000 -0.02783 -0.02882 2.61580 R13 2.04798 -0.01193 0.00000 -0.00353 -0.00353 2.04445 R14 2.03270 -0.00183 0.00000 -0.00125 -0.00125 2.03145 R15 2.03316 -0.00195 0.00000 -0.00192 -0.00192 2.03124 R16 4.23168 0.01938 0.00000 -0.14598 -0.14549 4.08619 A1 2.12597 -0.00149 0.00000 0.00933 0.01036 2.13633 A2 2.07522 -0.00177 0.00000 -0.02104 -0.02006 2.05516 A3 2.00514 0.00238 0.00000 0.00470 0.00242 2.00756 A4 2.02132 0.02259 0.00000 -0.03160 -0.03440 1.98691 A5 2.06342 -0.00969 0.00000 0.03465 0.03199 2.09541 A6 2.12741 -0.01530 0.00000 -0.04134 -0.04129 2.08612 A7 1.66653 0.00945 0.00000 0.04430 0.04618 1.71272 A8 2.14815 -0.00473 0.00000 -0.01732 -0.01710 2.13104 A9 2.03374 0.00279 0.00000 0.02974 0.02976 2.06350 A10 1.71413 0.00650 0.00000 -0.00143 -0.00190 1.71222 A11 1.73133 -0.01581 0.00000 -0.06462 -0.06563 1.66571 A12 2.01112 0.00135 0.00000 -0.00450 -0.00505 2.00606 A13 1.60364 0.01500 0.00000 0.06249 0.06125 1.66489 A14 1.73565 -0.01482 0.00000 -0.01314 -0.01298 1.72268 A15 1.74378 0.00141 0.00000 -0.04367 -0.04303 1.70076 A16 2.09112 -0.00364 0.00000 -0.02557 -0.02477 2.06635 A17 2.10036 0.00068 0.00000 0.01896 0.01913 2.11949 A18 2.01467 0.00204 0.00000 0.00340 0.00267 2.01734 A19 2.00971 0.02568 0.00000 0.02657 0.02752 2.03724 A20 2.07020 -0.01152 0.00000 0.01415 0.01289 2.08310 A21 2.13353 -0.01657 0.00000 -0.06094 -0.06199 2.07154 A22 2.05229 0.00081 0.00000 0.02334 0.02404 2.07632 A23 2.12111 -0.00238 0.00000 -0.00657 -0.00724 2.11387 A24 2.01804 0.00115 0.00000 -0.00383 -0.00413 2.01392 A25 1.60980 0.01420 0.00000 0.11885 0.12025 1.73004 A26 1.74394 0.00165 0.00000 -0.04518 -0.04800 1.69593 A27 1.72907 -0.01470 0.00000 -0.06208 -0.06141 1.66766 A28 1.66049 0.01008 0.00000 -0.01189 -0.01336 1.64713 A29 1.73576 -0.01587 0.00000 -0.01565 -0.01482 1.72095 A30 1.71929 0.00592 0.00000 -0.00116 -0.00076 1.71852 D1 -3.02482 -0.00983 0.00000 -0.08431 -0.08375 -3.10857 D2 0.50468 -0.00022 0.00000 0.02510 0.02693 0.53161 D3 -0.31542 -0.01160 0.00000 -0.10215 -0.10240 -0.41782 D4 -3.06910 -0.00198 0.00000 0.00725 0.00828 -3.06082 D5 -1.46613 0.02343 0.00000 0.12432 0.12274 -1.34339 D6 3.01027 0.01015 0.00000 0.09979 0.09808 3.10835 D7 0.33408 0.01110 0.00000 0.08087 0.07977 0.41385 D8 1.27208 0.01523 0.00000 0.02897 0.03042 1.30250 D9 -0.53471 0.00195 0.00000 0.00443 0.00576 -0.52895 D10 3.07229 0.00290 0.00000 -0.01448 -0.01256 3.05973 D11 -0.03336 0.00405 0.00000 0.05862 0.05659 0.02324 D12 2.07232 0.00149 0.00000 0.04396 0.04259 2.11491 D13 -2.14963 -0.00022 0.00000 0.03147 0.03083 -2.11881 D14 2.14134 0.00285 0.00000 0.05112 0.05015 2.19149 D15 -2.03617 0.00030 0.00000 0.03647 0.03615 -2.00002 D16 0.02506 -0.00141 0.00000 0.02397 0.02439 0.04945 D17 -2.09348 0.00204 0.00000 0.03015 0.02972 -2.06376 D18 0.01220 -0.00052 0.00000 0.01549 0.01572 0.02792 D19 2.07343 -0.00223 0.00000 0.00300 0.00396 2.07738 D20 1.47012 -0.02081 0.00000 -0.04399 -0.04631 1.42381 D21 -1.28824 -0.01098 0.00000 0.02285 0.02189 -1.26635 D22 -0.31028 -0.01189 0.00000 -0.06178 -0.06238 -0.37266 D23 -3.06864 -0.00207 0.00000 0.00506 0.00582 -3.06282 D24 -3.02170 -0.00994 0.00000 -0.05402 -0.05504 -3.07674 D25 0.50312 -0.00011 0.00000 0.01282 0.01316 0.51628 D26 0.32776 0.01137 0.00000 0.04137 0.04072 0.36848 D27 3.00265 0.01070 0.00000 0.07162 0.07158 3.07423 D28 3.07079 0.00286 0.00000 -0.00900 -0.00905 3.06174 D29 -0.53750 0.00219 0.00000 0.02124 0.02180 -0.51570 D30 1.45849 -0.02070 0.00000 -0.10899 -0.10906 1.34943 D31 -1.29519 -0.01108 0.00000 0.00041 0.00162 -1.29357 D32 -0.02030 0.00120 0.00000 0.01025 0.01189 -0.00841 D33 -2.09900 0.00104 0.00000 -0.00793 -0.00702 -2.10602 D34 2.12612 0.00234 0.00000 0.00042 0.00121 2.12733 D35 -2.16430 -0.00085 0.00000 -0.01987 -0.01802 -2.18232 D36 2.04019 -0.00101 0.00000 -0.03805 -0.03694 2.00325 D37 -0.01788 0.00029 0.00000 -0.02970 -0.02870 -0.04658 D38 2.06951 0.00032 0.00000 0.00479 0.00433 2.07383 D39 -0.00919 0.00016 0.00000 -0.01339 -0.01459 -0.02378 D40 -2.06726 0.00146 0.00000 -0.00504 -0.00635 -2.07361 D41 -1.47822 0.02379 0.00000 0.06092 0.06044 -1.41778 D42 1.26481 0.01528 0.00000 0.01055 0.01067 1.27548 Item Value Threshold Converged? Maximum Force 0.025684 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.198090 0.001800 NO RMS Displacement 0.066796 0.001200 NO Predicted change in Energy=-1.577120D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633893 2.674943 -0.075068 2 6 0 1.395244 1.505368 0.057184 3 6 0 0.842990 0.398761 -0.583100 4 6 0 -0.694690 -0.057465 0.866540 5 6 0 -0.393428 1.006556 1.716380 6 6 0 -0.912290 2.243215 1.373567 7 1 0 0.946979 3.615883 0.339300 8 1 0 2.019648 1.360377 0.930111 9 1 0 0.507267 0.968911 2.314531 10 1 0 -1.763366 2.287196 0.718316 11 1 0 -0.776025 3.098584 2.010087 12 1 0 -0.029612 2.747358 -0.916737 13 1 0 1.331519 -0.558623 -0.592160 14 1 0 0.165811 0.569532 -1.399507 15 1 0 -1.553040 0.027761 0.225392 16 1 0 -0.381033 -1.060513 1.091284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401803 0.000000 3 C 2.341543 1.392668 0.000000 4 C 3.180851 2.732274 2.161957 0.000000 5 C 2.654842 2.490198 2.680626 1.394679 0.000000 6 C 2.162317 2.757171 3.211162 2.365916 1.384219 7 H 1.074752 2.175960 3.348359 4.057899 3.240620 8 H 2.158422 1.083008 2.144537 3.062997 2.562488 9 H 2.938837 2.484331 2.972213 2.143555 1.081874 10 H 2.554733 3.320416 3.471738 2.580983 2.124359 11 H 2.552491 3.326646 4.078587 3.357821 2.146910 12 H 1.074193 2.126330 2.527579 3.389608 3.177430 13 H 3.348136 2.164663 1.074861 2.546466 3.279419 14 H 2.531007 2.123497 1.074362 2.503708 3.195699 15 H 3.446814 3.302119 2.555829 1.074756 2.127390 16 H 4.042782 3.287593 2.535997 1.074707 2.159555 6 7 8 9 10 6 C 0.000000 7 H 2.531956 0.000000 8 H 3.093916 2.566512 0.000000 9 H 2.127064 3.331867 2.087381 0.000000 10 H 1.074998 3.042208 3.900647 3.072711 0.000000 11 H 1.074887 2.455172 3.464607 2.505001 1.817104 12 H 2.505748 1.812649 3.087723 3.727225 2.427148 13 H 4.092561 4.294413 2.544286 3.385499 4.403901 14 H 3.413716 3.593595 3.080466 3.751023 3.340249 15 H 2.576258 4.374664 3.877705 3.081417 2.322123 16 H 3.358056 4.919123 3.413203 2.530607 3.641031 11 12 13 14 15 11 H 0.000000 12 H 3.040854 0.000000 13 H 4.958689 3.589922 0.000000 14 H 4.348389 2.239237 1.812020 0.000000 15 H 3.635772 3.319865 3.054983 2.426575 0.000000 16 H 4.277652 4.319205 2.453307 3.026571 1.818712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859397 -1.321359 -0.227158 2 6 0 -1.265585 -0.195743 0.502946 3 6 0 -1.248188 0.987677 -0.231042 4 6 0 0.884825 1.338431 -0.195175 5 6 0 1.195512 0.183368 0.522065 6 6 0 1.277918 -0.994594 -0.200206 7 1 0 -0.849391 -2.309331 0.195809 8 1 0 -1.115150 -0.161200 1.574898 9 1 0 0.951658 0.131148 1.574804 10 1 0 1.446286 -0.944286 -1.260745 11 1 0 1.572778 -1.915060 0.270093 12 1 0 -0.956453 -1.285786 -1.296366 13 1 0 -1.563019 1.925369 0.189604 14 1 0 -1.322806 0.923275 -1.300873 15 1 0 1.066126 1.346499 -1.254497 16 1 0 0.859461 2.302689 0.278702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746634 3.9506824 2.5551502 Standard basis: 3-21G (6D, 7F) There are 74 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 231.6208188260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.574343456 A.U. after 14 cycles Convg = 0.7456D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016643786 -0.005316982 0.013365629 2 6 -0.017361717 0.013157989 -0.036757793 3 6 0.011584657 -0.002801560 0.012873990 4 6 0.016710933 0.004615770 0.013749814 5 6 -0.041474898 -0.009744967 -0.006874396 6 6 0.014585664 -0.000631323 0.008653824 7 1 0.001365973 -0.002243126 0.001044968 8 1 0.006463976 0.004793451 -0.015484111 9 1 -0.015353242 -0.003959553 0.007079601 10 1 -0.000328101 -0.000265422 0.001839198 11 1 0.001996773 -0.000619801 -0.001432204 12 1 0.001956710 0.001359663 -0.000822992 13 1 0.000150230 0.001250235 0.002261639 14 1 0.002393096 -0.000249838 -0.001201248 15 1 -0.000392540 -0.000998879 0.001515798 16 1 0.001058699 0.001654344 0.000188281 ------------------------------------------------------------------- Cartesian Forces: Max 0.041474898 RMS 0.011095319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020503144 RMS 0.008139544 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20960 0.00419 0.00915 0.01077 0.01776 Eigenvalues --- 0.02202 0.02215 0.02415 0.02589 0.02681 Eigenvalues --- 0.02778 0.02921 0.03767 0.04264 0.05494 Eigenvalues --- 0.05679 0.05984 0.06173 0.06553 0.06846 Eigenvalues --- 0.06950 0.07733 0.08729 0.11164 0.12932 Eigenvalues --- 0.14081 0.16849 0.28252 0.33239 0.33735 Eigenvalues --- 0.35358 0.35505 0.35554 0.35806 0.35971 Eigenvalues --- 0.36070 0.36217 0.36232 0.37220 0.39210 Eigenvalues --- 0.44301 0.682211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.55751 -0.55400 -0.23679 0.23662 -0.23412 R4 D24 D6 D27 D29 1 0.23298 0.10568 -0.10397 0.10389 0.10344 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06283 -0.23412 0.00004 -0.20960 2 R2 0.00429 0.00205 0.00737 0.00419 3 R3 0.00344 0.00392 0.00058 0.00915 4 R4 -0.06172 0.23298 -0.01406 0.01077 5 R5 0.00000 0.00034 0.00004 0.01776 6 R6 0.57296 -0.55400 -0.00740 0.02202 7 R7 -0.00428 -0.00198 -0.00256 0.02215 8 R8 -0.00343 -0.00381 -0.00037 0.02415 9 R9 -0.06134 0.23662 0.00051 0.02589 10 R10 -0.00344 -0.00378 -0.00116 0.02681 11 R11 -0.00428 -0.00208 0.00066 0.02778 12 R12 0.06020 -0.23679 -0.00009 0.02921 13 R13 0.00000 -0.00042 -0.00249 0.03767 14 R14 0.00344 0.00394 -0.01392 0.04264 15 R15 0.00429 0.00216 -0.00032 0.05494 16 R16 -0.57291 0.55751 -0.00001 0.05679 17 A1 -0.03529 0.02866 0.00128 0.05984 18 A2 -0.01829 0.02648 0.00098 0.06173 19 A3 -0.01672 -0.00769 -0.00448 0.06553 20 A4 0.00056 -0.00053 0.00241 0.06846 21 A5 -0.01384 0.01226 0.00151 0.06950 22 A6 0.01345 -0.01137 -0.00225 0.07733 23 A7 -0.10655 0.09213 -0.00422 0.08729 24 A8 0.03531 -0.03019 -0.00052 0.11164 25 A9 0.01712 -0.02466 -0.00414 0.12932 26 A10 -0.03685 -0.00717 -0.00272 0.14081 27 A11 -0.01514 0.02278 0.00348 0.16849 28 A12 0.01691 0.00787 0.00046 0.28252 29 A13 -0.10721 0.09879 0.00197 0.33239 30 A14 -0.01586 0.02346 0.00973 0.33735 31 A15 -0.03661 -0.01133 -0.00025 0.35358 32 A16 0.02018 -0.03159 0.00000 0.35505 33 A17 0.03021 -0.02455 -0.00004 0.35554 34 A18 0.01808 0.00837 -0.00089 0.35806 35 A19 -0.00049 0.00102 -0.00185 0.35971 36 A20 0.01468 -0.00600 0.00027 0.36070 37 A21 -0.01433 0.00548 -0.00271 0.36217 38 A22 -0.01898 0.03000 -0.00015 0.36232 39 A23 -0.03037 0.02556 0.00662 0.37220 40 A24 -0.01836 -0.00834 -0.00205 0.39210 41 A25 0.10822 -0.09395 -0.00093 0.44301 42 A26 0.03558 0.00914 0.07117 0.68221 43 A27 0.01531 -0.02329 0.000001000.00000 44 A28 0.10538 -0.09813 0.000001000.00000 45 A29 0.01565 -0.02236 0.000001000.00000 46 A30 0.03790 0.01074 0.000001000.00000 47 D1 0.17336 -0.10327 0.000001000.00000 48 D2 0.16880 -0.10041 0.000001000.00000 49 D3 -0.00859 0.01488 0.000001000.00000 50 D4 -0.01314 0.01774 0.000001000.00000 51 D5 0.06538 -0.05892 0.000001000.00000 52 D6 0.17252 -0.10397 0.000001000.00000 53 D7 -0.00907 0.01428 0.000001000.00000 54 D8 0.06145 -0.05445 0.000001000.00000 55 D9 0.16859 -0.09949 0.000001000.00000 56 D10 -0.01300 0.01875 0.000001000.00000 57 D11 0.00075 0.00290 0.000001000.00000 58 D12 -0.00630 -0.00226 0.000001000.00000 59 D13 0.00006 0.00901 0.000001000.00000 60 D14 -0.00098 -0.00577 0.000001000.00000 61 D15 -0.00803 -0.01093 0.000001000.00000 62 D16 -0.00167 0.00034 0.000001000.00000 63 D17 0.00676 0.00572 0.000001000.00000 64 D18 -0.00029 0.00055 0.000001000.00000 65 D19 0.00607 0.01182 0.000001000.00000 66 D20 -0.06745 0.06103 0.000001000.00000 67 D21 -0.06328 0.05840 0.000001000.00000 68 D22 0.00825 -0.01608 0.000001000.00000 69 D23 0.01241 -0.01871 0.000001000.00000 70 D24 -0.17349 0.10568 0.000001000.00000 71 D25 -0.16932 0.10305 0.000001000.00000 72 D26 0.00868 -0.01748 0.000001000.00000 73 D27 -0.17267 0.10389 0.000001000.00000 74 D28 0.01230 -0.01794 0.000001000.00000 75 D29 -0.16906 0.10344 0.000001000.00000 76 D30 0.06580 -0.05847 0.000001000.00000 77 D31 0.06125 -0.05561 0.000001000.00000 78 D32 0.00041 0.00259 0.000001000.00000 79 D33 -0.00600 -0.00273 0.000001000.00000 80 D34 -0.00013 0.00880 0.000001000.00000 81 D35 -0.00118 -0.00524 0.000001000.00000 82 D36 -0.00758 -0.01056 0.000001000.00000 83 D37 -0.00171 0.00097 0.000001000.00000 84 D38 0.00699 0.00543 0.000001000.00000 85 D39 0.00059 0.00012 0.000001000.00000 86 D40 0.00646 0.01165 0.000001000.00000 87 D41 -0.06717 0.05972 0.000001000.00000 88 D42 -0.06356 0.05926 0.000001000.00000 RFO step: Lambda0=6.975173869D-09 Lambda=-2.13194173D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.06007995 RMS(Int)= 0.00276289 Iteration 2 RMS(Cart)= 0.00363183 RMS(Int)= 0.00113807 Iteration 3 RMS(Cart)= 0.00001121 RMS(Int)= 0.00113804 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64902 -0.01606 0.00000 -0.03140 -0.03265 2.61637 R2 2.03099 -0.00116 0.00000 -0.00150 -0.00150 2.02949 R3 2.02993 -0.00047 0.00000 0.00308 0.00308 2.03301 R4 2.63176 -0.00874 0.00000 -0.00034 -0.00117 2.63059 R5 2.04659 -0.00940 0.00000 -0.00147 -0.00147 2.04512 R6 4.08551 0.01736 0.00000 -0.15876 -0.15886 3.92665 R7 2.03119 -0.00106 0.00000 -0.00190 -0.00190 2.02929 R8 2.03025 -0.00064 0.00000 0.00284 0.00284 2.03309 R9 2.63556 -0.01499 0.00000 -0.01738 -0.01659 2.61897 R10 2.03099 -0.00067 0.00000 0.00012 0.00012 2.03112 R11 2.03090 -0.00120 0.00000 -0.00097 -0.00097 2.02994 R12 2.61580 -0.00673 0.00000 0.01736 0.01864 2.63444 R13 2.04445 -0.00873 0.00000 0.00251 0.00251 2.04696 R14 2.03145 -0.00087 0.00000 -0.00048 -0.00048 2.03097 R15 2.03124 -0.00109 0.00000 -0.00167 -0.00167 2.02957 R16 4.08619 0.01779 0.00000 -0.15582 -0.15572 3.93047 A1 2.13633 -0.00268 0.00000 -0.01786 -0.01877 2.11756 A2 2.05516 0.00024 0.00000 -0.00620 -0.00544 2.04972 A3 2.00756 0.00092 0.00000 0.00189 0.00100 2.00856 A4 1.98691 0.02050 0.00000 0.04192 0.04331 2.03022 A5 2.09541 -0.01103 0.00000 -0.03900 -0.04034 2.05507 A6 2.08612 -0.01061 0.00000 -0.02326 -0.02419 2.06193 A7 1.71272 0.00751 0.00000 0.05086 0.04862 1.76133 A8 2.13104 -0.00130 0.00000 -0.00944 -0.01114 2.11990 A9 2.06350 -0.00120 0.00000 -0.02258 -0.02234 2.04116 A10 1.71222 0.00428 0.00000 -0.00012 0.00197 1.71419 A11 1.66571 -0.00902 0.00000 0.01454 0.01488 1.68059 A12 2.00606 0.00103 0.00000 0.00349 0.00269 2.00875 A13 1.66489 0.00838 0.00000 0.08183 0.08165 1.74653 A14 1.72268 -0.01204 0.00000 -0.05582 -0.05569 1.66699 A15 1.70076 0.00635 0.00000 0.01107 0.01102 1.71178 A16 2.06635 0.00066 0.00000 0.00472 0.00461 2.07096 A17 2.11949 -0.00291 0.00000 -0.01627 -0.01677 2.10272 A18 2.01734 0.00085 0.00000 -0.00570 -0.00600 2.01134 A19 2.03724 0.01957 0.00000 -0.01162 -0.01612 2.02111 A20 2.08310 -0.01104 0.00000 -0.02604 -0.02626 2.05684 A21 2.07154 -0.01011 0.00000 -0.00505 -0.00578 2.06577 A22 2.07632 -0.00090 0.00000 -0.01404 -0.01372 2.06261 A23 2.11387 -0.00145 0.00000 -0.00686 -0.00751 2.10636 A24 2.01392 0.00111 0.00000 -0.00049 -0.00172 2.01220 A25 1.73004 0.00619 0.00000 0.01439 0.01109 1.74113 A26 1.69593 0.00670 0.00000 0.02547 0.02731 1.72324 A27 1.66766 -0.01006 0.00000 0.01167 0.01256 1.68022 A28 1.64713 0.00969 0.00000 0.11785 0.11803 1.76516 A29 1.72095 -0.01112 0.00000 -0.05616 -0.05579 1.66515 A30 1.71852 0.00382 0.00000 -0.01532 -0.01615 1.70237 D1 -3.10857 -0.00564 0.00000 -0.04503 -0.04645 3.12816 D2 0.53161 -0.00078 0.00000 0.00118 0.00057 0.53218 D3 -0.41782 -0.00921 0.00000 -0.10054 -0.10053 -0.51835 D4 -3.06082 -0.00435 0.00000 -0.05433 -0.05351 -3.11433 D5 -1.34339 0.01534 0.00000 0.06801 0.07015 -1.27324 D6 3.10835 0.00536 0.00000 0.03618 0.03800 -3.13684 D7 0.41385 0.00887 0.00000 0.10848 0.10885 0.52270 D8 1.30250 0.01032 0.00000 0.01703 0.01803 1.32053 D9 -0.52895 0.00033 0.00000 -0.01479 -0.01412 -0.54307 D10 3.05973 0.00384 0.00000 0.05751 0.05674 3.11647 D11 0.02324 -0.00199 0.00000 -0.03830 -0.03506 -0.01183 D12 2.11491 -0.00174 0.00000 -0.02554 -0.02485 2.09006 D13 -2.11881 -0.00206 0.00000 -0.04144 -0.04079 -2.15960 D14 2.19149 -0.00017 0.00000 -0.03450 -0.03221 2.15929 D15 -2.00002 0.00008 0.00000 -0.02173 -0.02200 -2.02202 D16 0.04945 -0.00024 0.00000 -0.03763 -0.03793 0.01152 D17 -2.06376 -0.00022 0.00000 -0.02795 -0.02594 -2.08969 D18 0.02792 0.00003 0.00000 -0.01519 -0.01573 0.01219 D19 2.07738 -0.00029 0.00000 -0.03109 -0.03166 2.04572 D20 1.42381 -0.01903 0.00000 -0.15741 -0.15629 1.26752 D21 -1.26635 -0.01292 0.00000 -0.05705 -0.05694 -1.32330 D22 -0.37266 -0.01007 0.00000 -0.14097 -0.14036 -0.51302 D23 -3.06282 -0.00396 0.00000 -0.04061 -0.04101 -3.10384 D24 -3.07674 -0.00670 0.00000 -0.09508 -0.09464 3.11180 D25 0.51628 -0.00059 0.00000 0.00528 0.00471 0.52099 D26 0.36848 0.00969 0.00000 0.14696 0.14677 0.51526 D27 3.07423 0.00673 0.00000 0.09091 0.09076 -3.11819 D28 3.06174 0.00330 0.00000 0.04168 0.04139 3.10313 D29 -0.51570 0.00034 0.00000 -0.01437 -0.01462 -0.53031 D30 1.34943 -0.01731 0.00000 -0.08047 -0.08114 1.26829 D31 -1.29357 -0.01245 0.00000 -0.03426 -0.03412 -1.32769 D32 -0.00841 -0.00011 0.00000 0.00706 0.00469 -0.00371 D33 -2.10602 0.00065 0.00000 0.00552 0.00552 -2.10050 D34 2.12733 0.00129 0.00000 0.02366 0.02296 2.15030 D35 -2.18232 -0.00082 0.00000 0.01479 0.01322 -2.16911 D36 2.00325 -0.00006 0.00000 0.01325 0.01404 2.01730 D37 -0.04658 0.00058 0.00000 0.03139 0.03148 -0.01510 D38 2.07383 -0.00102 0.00000 0.00634 0.00454 2.07837 D39 -0.02378 -0.00026 0.00000 0.00480 0.00536 -0.01841 D40 -2.07361 0.00038 0.00000 0.02294 0.02280 -2.05081 D41 -1.41778 0.01712 0.00000 0.14618 0.14617 -1.27161 D42 1.27548 0.01073 0.00000 0.04089 0.04079 1.31627 Item Value Threshold Converged? Maximum Force 0.020503 0.000450 NO RMS Force 0.008140 0.000300 NO Maximum Displacement 0.197756 0.001800 NO RMS Displacement 0.059816 0.001200 NO Predicted change in Energy=-1.312381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602151 2.688809 -0.064797 2 6 0 1.363463 1.534595 0.006634 3 6 0 0.801983 0.389291 -0.550878 4 6 0 -0.662074 -0.055580 0.854919 5 6 0 -0.447172 0.970373 1.761535 6 6 0 -0.854210 2.238705 1.350290 7 1 0 0.952283 3.615254 0.350528 8 1 0 2.022995 1.417836 0.856695 9 1 0 0.410079 0.893178 2.419179 10 1 0 -1.682571 2.309880 0.669241 11 1 0 -0.705335 3.093951 1.982642 12 1 0 -0.070687 2.788109 -0.898358 13 1 0 1.318816 -0.551912 -0.537296 14 1 0 0.130714 0.529290 -1.379903 15 1 0 -1.488400 0.024462 0.172262 16 1 0 -0.352167 -1.058396 1.083427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384524 0.000000 3 C 2.358811 1.392049 0.000000 4 C 3.158451 2.711281 2.077893 0.000000 5 C 2.718380 2.583877 2.691709 1.385899 0.000000 6 C 2.079916 2.686867 3.126939 2.355006 1.394084 7 H 1.073959 2.148598 3.352903 4.041730 3.308295 8 H 2.117385 1.082228 2.128388 3.062769 2.668461 9 H 3.071044 2.672214 3.037882 2.120511 1.083205 10 H 2.429476 3.212232 3.369030 2.582885 2.124523 11 H 2.462857 3.258239 4.000740 3.345621 2.150610 12 H 1.075823 2.108813 2.576165 3.392681 3.243599 13 H 3.352483 2.156703 1.073855 2.471545 3.274247 14 H 2.572018 2.110164 1.075864 2.442338 3.224459 15 H 3.394899 3.231261 2.429379 1.074821 2.122426 16 H 4.033694 3.290360 2.469578 1.074197 2.141205 6 7 8 9 10 6 C 0.000000 7 H 2.481497 0.000000 8 H 3.032453 2.496252 0.000000 9 H 2.133400 3.461647 2.306105 0.000000 10 H 1.074744 2.957708 3.816032 3.073843 0.000000 11 H 1.074001 2.383957 3.394246 2.505617 1.815152 12 H 2.443802 1.813933 3.056364 3.850707 2.298747 13 H 4.009061 4.276430 2.513760 3.413918 4.319018 14 H 3.368401 3.632154 3.061472 3.826680 3.264582 15 H 2.587048 4.345399 3.839249 3.067169 2.346876 16 H 3.345765 4.907315 3.438681 2.484733 3.645108 11 12 13 14 15 11 H 0.000000 12 H 2.965885 0.000000 13 H 4.872330 3.635495 0.000000 14 H 4.310820 2.318342 1.813993 0.000000 15 H 3.648620 3.285404 2.952311 2.299042 0.000000 16 H 4.263250 4.336162 2.382321 2.970171 1.814891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287015 -0.917313 -0.204219 2 6 0 -1.256665 0.281493 0.487771 3 6 0 -0.740603 1.377330 -0.198247 4 6 0 1.285273 0.915474 -0.210557 5 6 0 1.264811 -0.282933 0.485230 6 6 0 0.741708 -1.375934 -0.204105 7 1 0 -1.657441 -1.816194 0.252055 8 1 0 -1.120570 0.240666 1.560632 9 1 0 1.134461 -0.241987 1.559784 10 1 0 0.841048 -1.396002 -1.274060 11 1 0 0.668692 -2.337827 0.268028 12 1 0 -1.396697 -0.869943 -1.273388 13 1 0 -0.674438 2.345714 0.261122 14 1 0 -0.865846 1.386795 -1.266755 15 1 0 1.378500 0.888495 -1.280987 16 1 0 1.647234 1.811591 0.258332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012214 4.0391500 2.5762566 Standard basis: 3-21G (6D, 7F) There are 74 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 232.7952755216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.586792159 A.U. after 15 cycles Convg = 0.3541D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007476157 0.001683642 0.003744788 2 6 -0.008194514 -0.002613150 -0.016255812 3 6 0.011213146 0.001865757 0.003665764 4 6 0.008123623 -0.005619693 0.008193523 5 6 -0.019544958 0.007464137 -0.012549840 6 6 0.007791353 -0.002445215 0.013701806 7 1 0.000968941 -0.000853807 0.000289691 8 1 0.006448917 0.002608385 -0.012437150 9 1 -0.013661878 -0.001578176 0.005643936 10 1 -0.001651967 0.000200828 0.002619497 11 1 -0.000987420 -0.000708209 0.000959883 12 1 0.001373083 0.002266329 -0.000016680 13 1 0.001382889 0.001110910 0.000485955 14 1 0.001637959 -0.002092629 -0.000965740 15 1 -0.001465859 -0.001290761 0.002420180 16 1 -0.000909474 0.000001651 0.000500199 ------------------------------------------------------------------- Cartesian Forces: Max 0.019544958 RMS 0.006511175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015625058 RMS 0.005314660 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20931 0.00554 0.00914 0.01471 0.01880 Eigenvalues --- 0.02041 0.02206 0.02506 0.02594 0.02682 Eigenvalues --- 0.02768 0.02897 0.03724 0.04615 0.05477 Eigenvalues --- 0.05621 0.05985 0.06154 0.06654 0.06797 Eigenvalues --- 0.06833 0.07757 0.08815 0.10814 0.12820 Eigenvalues --- 0.13953 0.16344 0.28049 0.33232 0.33583 Eigenvalues --- 0.35357 0.35504 0.35550 0.35795 0.35982 Eigenvalues --- 0.36070 0.36213 0.36230 0.37327 0.39197 Eigenvalues --- 0.44192 0.662321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56135 -0.56085 -0.23723 0.23543 0.23322 R1 D27 D6 D24 D29 1 -0.23261 0.10250 -0.10135 0.10127 0.10081 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06049 -0.23261 0.00061 -0.20931 2 R2 0.00427 0.00204 0.00126 0.00554 3 R3 0.00342 0.00394 -0.00050 0.00914 4 R4 -0.06168 0.23322 0.01001 0.01471 5 R5 -0.00001 0.00035 0.00517 0.01880 6 R6 0.57507 -0.56085 -0.00253 0.02041 7 R7 -0.00430 -0.00199 -0.00004 0.02206 8 R8 -0.00345 -0.00376 0.00131 0.02506 9 R9 -0.06078 0.23543 0.00079 0.02594 10 R10 -0.00345 -0.00376 -0.00150 0.02682 11 R11 -0.00430 -0.00207 0.00019 0.02768 12 R12 0.06184 -0.23723 -0.00006 0.02897 13 R13 -0.00001 -0.00037 -0.00013 0.03724 14 R14 0.00342 0.00392 -0.00686 0.04615 15 R15 0.00427 0.00216 -0.00024 0.05477 16 R16 -0.57570 0.56135 0.00000 0.05621 17 A1 -0.03869 0.03033 0.00052 0.05985 18 A2 -0.02126 0.02810 0.00035 0.06154 19 A3 -0.01959 -0.00547 0.00117 0.06654 20 A4 -0.00076 0.00055 0.00087 0.06797 21 A5 -0.01241 0.01041 0.00132 0.06833 22 A6 0.01284 -0.01043 -0.00001 0.07757 23 A7 -0.10762 0.08997 0.00013 0.08815 24 A8 0.03970 -0.03237 -0.00002 0.10814 25 A9 0.02265 -0.02877 0.00198 0.12820 26 A10 -0.03853 -0.00278 0.00230 0.13953 27 A11 -0.01557 0.02327 0.00057 0.16344 28 A12 0.01978 0.00558 -0.00045 0.28049 29 A13 -0.10630 0.09484 0.00103 0.33232 30 A14 -0.01372 0.02171 0.00724 0.33583 31 A15 -0.04060 -0.00503 0.00009 0.35357 32 A16 0.02026 -0.03157 -0.00004 0.35504 33 A17 0.03737 -0.02777 -0.00008 0.35550 34 A18 0.01838 0.00663 -0.00075 0.35795 35 A19 0.00057 0.00000 0.00145 0.35982 36 A20 0.01219 -0.00411 -0.00035 0.36070 37 A21 -0.01271 0.00393 -0.00206 0.36213 38 A22 -0.02135 0.03191 -0.00011 0.36230 39 A23 -0.03812 0.02843 -0.00436 0.37327 40 A24 -0.01838 -0.00679 0.00153 0.39197 41 A25 0.10627 -0.08829 0.01020 0.44192 42 A26 0.03951 0.00324 0.04581 0.66232 43 A27 0.01507 -0.02270 0.000001000.00000 44 A28 0.10839 -0.09557 0.000001000.00000 45 A29 0.01367 -0.02229 0.000001000.00000 46 A30 0.03926 0.00632 0.000001000.00000 47 D1 0.17035 -0.10000 0.000001000.00000 48 D2 0.16682 -0.09760 0.000001000.00000 49 D3 -0.00888 0.01419 0.000001000.00000 50 D4 -0.01241 0.01660 0.000001000.00000 51 D5 0.06409 -0.05454 0.000001000.00000 52 D6 0.17136 -0.10135 0.000001000.00000 53 D7 -0.00783 0.01443 0.000001000.00000 54 D8 0.05946 -0.05021 0.000001000.00000 55 D9 0.16673 -0.09703 0.000001000.00000 56 D10 -0.01246 0.01876 0.000001000.00000 57 D11 0.00016 0.00338 0.000001000.00000 58 D12 -0.00539 -0.00320 0.000001000.00000 59 D13 0.00338 0.00719 0.000001000.00000 60 D14 -0.00347 -0.00435 0.000001000.00000 61 D15 -0.00902 -0.01093 0.000001000.00000 62 D16 -0.00025 -0.00054 0.000001000.00000 63 D17 0.00599 0.00589 0.000001000.00000 64 D18 0.00044 -0.00069 0.000001000.00000 65 D19 0.00921 0.00970 0.000001000.00000 66 D20 -0.06422 0.05438 0.000001000.00000 67 D21 -0.06015 0.05343 0.000001000.00000 68 D22 0.00932 -0.01836 0.000001000.00000 69 D23 0.01339 -0.01931 0.000001000.00000 70 D24 -0.17063 0.10127 0.000001000.00000 71 D25 -0.16656 0.10032 0.000001000.00000 72 D26 0.00926 -0.01610 0.000001000.00000 73 D27 -0.17079 0.10250 0.000001000.00000 74 D28 0.01338 -0.01779 0.000001000.00000 75 D29 -0.16667 0.10081 0.000001000.00000 76 D30 0.06299 -0.05433 0.000001000.00000 77 D31 0.05946 -0.05192 0.000001000.00000 78 D32 0.00006 0.00265 0.000001000.00000 79 D33 -0.00578 -0.00297 0.000001000.00000 80 D34 0.00363 0.00724 0.000001000.00000 81 D35 -0.00336 -0.00382 0.000001000.00000 82 D36 -0.00920 -0.00944 0.000001000.00000 83 D37 0.00021 0.00076 0.000001000.00000 84 D38 0.00552 0.00632 0.000001000.00000 85 D39 -0.00032 0.00070 0.000001000.00000 86 D40 0.00909 0.01090 0.000001000.00000 87 D41 -0.06417 0.05654 0.000001000.00000 88 D42 -0.06005 0.05484 0.000001000.00000 RFO step: Lambda0=1.787404240D-06 Lambda=-9.98554685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04656132 RMS(Int)= 0.00186725 Iteration 2 RMS(Cart)= 0.00229373 RMS(Int)= 0.00097218 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00097218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61637 0.00073 0.00000 0.02020 0.02033 2.63671 R2 2.02949 -0.00031 0.00000 -0.00031 -0.00031 2.02917 R3 2.03301 -0.00064 0.00000 -0.00192 -0.00192 2.03109 R4 2.63059 -0.00518 0.00000 -0.01383 -0.01437 2.61622 R5 2.04512 -0.00612 0.00000 0.00053 0.00053 2.04565 R6 3.92665 0.01548 0.00000 -0.09585 -0.09582 3.83082 R7 2.02929 -0.00030 0.00000 0.00063 0.00063 2.02992 R8 2.03309 -0.00055 0.00000 -0.00174 -0.00174 2.03135 R9 2.61897 0.00001 0.00000 0.02661 0.02717 2.64614 R10 2.03112 -0.00051 0.00000 0.00144 0.00144 2.03256 R11 2.02994 -0.00016 0.00000 -0.00004 -0.00004 2.02990 R12 2.63444 -0.00738 0.00000 -0.00811 -0.00825 2.62618 R13 2.04696 -0.00727 0.00000 -0.00204 -0.00204 2.04492 R14 2.03097 -0.00037 0.00000 0.00172 0.00172 2.03269 R15 2.02957 -0.00014 0.00000 0.00099 0.00099 2.03056 R16 3.93047 0.01563 0.00000 -0.10234 -0.10238 3.82809 A1 2.11756 -0.00177 0.00000 -0.02641 -0.02702 2.09054 A2 2.04972 0.00043 0.00000 0.00923 0.00895 2.05867 A3 2.00856 0.00007 0.00000 -0.00746 -0.00781 2.00075 A4 2.03022 0.01230 0.00000 0.02710 0.02714 2.05737 A5 2.05507 -0.00602 0.00000 -0.02532 -0.02522 2.02985 A6 2.06193 -0.00615 0.00000 -0.01124 -0.01169 2.05024 A7 1.76133 0.00258 0.00000 0.02047 0.01793 1.77927 A8 2.11990 -0.00291 0.00000 -0.02790 -0.02797 2.09193 A9 2.04116 0.00190 0.00000 0.01549 0.01535 2.05651 A10 1.71419 0.00609 0.00000 0.01795 0.01918 1.73337 A11 1.68059 -0.00675 0.00000 0.01101 0.01160 1.69219 A12 2.00875 -0.00013 0.00000 -0.01218 -0.01277 1.99598 A13 1.74653 0.00400 0.00000 0.07153 0.07070 1.81723 A14 1.66699 -0.00494 0.00000 0.02965 0.03072 1.69771 A15 1.71178 0.00423 0.00000 0.00995 0.01058 1.72236 A16 2.07096 -0.00127 0.00000 -0.03532 -0.03818 2.03279 A17 2.10272 -0.00035 0.00000 -0.00573 -0.00807 2.09465 A18 2.01134 -0.00004 0.00000 -0.01155 -0.01337 1.99797 A19 2.02111 0.01442 0.00000 0.01353 0.01156 2.03268 A20 2.05684 -0.00681 0.00000 -0.02228 -0.02151 2.03533 A21 2.06577 -0.00723 0.00000 -0.01005 -0.00972 2.05604 A22 2.06261 0.00019 0.00000 -0.03065 -0.03317 2.02944 A23 2.10636 -0.00155 0.00000 -0.00828 -0.01011 2.09625 A24 2.01220 -0.00018 0.00000 -0.01547 -0.01804 1.99416 A25 1.74113 0.00466 0.00000 0.05204 0.05057 1.79170 A26 1.72324 0.00370 0.00000 -0.01030 -0.00855 1.71468 A27 1.68022 -0.00613 0.00000 0.00834 0.00756 1.68778 A28 1.76516 0.00198 0.00000 0.04252 0.04087 1.80603 A29 1.66515 -0.00553 0.00000 0.03370 0.03507 1.70023 A30 1.70237 0.00656 0.00000 0.03782 0.03831 1.74068 D1 3.12816 -0.00238 0.00000 -0.04717 -0.04843 3.07973 D2 0.53218 -0.00075 0.00000 -0.02657 -0.02716 0.50502 D3 -0.51835 -0.00512 0.00000 -0.10274 -0.10336 -0.62171 D4 -3.11433 -0.00348 0.00000 -0.08214 -0.08209 3.08676 D5 -1.27324 0.01128 0.00000 0.08881 0.08876 -1.18448 D6 -3.13684 0.00309 0.00000 0.06315 0.06405 -3.07279 D7 0.52270 0.00548 0.00000 0.11809 0.11799 0.64069 D8 1.32053 0.00972 0.00000 0.06364 0.06308 1.38361 D9 -0.54307 0.00152 0.00000 0.03799 0.03836 -0.50470 D10 3.11647 0.00391 0.00000 0.09292 0.09230 -3.07441 D11 -0.01183 0.00193 0.00000 -0.00469 -0.00475 -0.01658 D12 2.09006 0.00019 0.00000 -0.01812 -0.01750 2.07256 D13 -2.15960 -0.00012 0.00000 -0.02206 -0.02242 -2.18201 D14 2.15929 0.00165 0.00000 -0.02211 -0.02225 2.13704 D15 -2.02202 -0.00009 0.00000 -0.03554 -0.03499 -2.05701 D16 0.01152 -0.00040 0.00000 -0.03948 -0.03991 -0.02839 D17 -2.08969 0.00125 0.00000 -0.02876 -0.02882 -2.11851 D18 0.01219 -0.00049 0.00000 -0.04218 -0.04157 -0.02938 D19 2.04572 -0.00080 0.00000 -0.04613 -0.04648 1.99924 D20 1.26752 -0.00943 0.00000 -0.08768 -0.08898 1.17853 D21 -1.32330 -0.00792 0.00000 -0.05101 -0.05206 -1.37536 D22 -0.51302 -0.00562 0.00000 -0.15475 -0.15372 -0.66674 D23 -3.10384 -0.00411 0.00000 -0.11809 -0.11680 3.06255 D24 3.11180 -0.00178 0.00000 -0.03033 -0.03134 3.08046 D25 0.52099 -0.00027 0.00000 0.00633 0.00558 0.52657 D26 0.51526 0.00594 0.00000 0.16944 0.16825 0.68351 D27 -3.11819 0.00245 0.00000 0.04267 0.04363 -3.07456 D28 3.10313 0.00461 0.00000 0.12861 0.12712 -3.05293 D29 -0.53031 0.00112 0.00000 0.00184 0.00249 -0.52782 D30 1.26829 -0.00947 0.00000 -0.06074 -0.06177 1.20652 D31 -1.32769 -0.00784 0.00000 -0.04014 -0.04050 -1.36819 D32 -0.00371 -0.00008 0.00000 -0.00187 -0.00317 -0.00688 D33 -2.10050 0.00084 0.00000 0.01107 0.01038 -2.09012 D34 2.15030 0.00098 0.00000 0.01384 0.01340 2.16370 D35 -2.16911 -0.00077 0.00000 0.01359 0.01279 -2.15631 D36 2.01730 0.00016 0.00000 0.02654 0.02634 2.04364 D37 -0.01510 0.00029 0.00000 0.02931 0.02937 0.01427 D38 2.07837 -0.00019 0.00000 0.02145 0.02087 2.09924 D39 -0.01841 0.00074 0.00000 0.03440 0.03442 0.01601 D40 -2.05081 0.00087 0.00000 0.03717 0.03744 -2.01336 D41 -1.27161 0.01122 0.00000 0.11436 0.11470 -1.15691 D42 1.31627 0.00989 0.00000 0.07353 0.07357 1.38983 Item Value Threshold Converged? Maximum Force 0.015625 0.000450 NO RMS Force 0.005315 0.000300 NO Maximum Displacement 0.187354 0.001800 NO RMS Displacement 0.046575 0.001200 NO Predicted change in Energy=-6.204809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578155 2.682517 -0.049564 2 6 0 1.361493 1.527873 -0.049051 3 6 0 0.802129 0.365884 -0.552612 4 6 0 -0.627923 -0.042553 0.824925 5 6 0 -0.495975 0.983364 1.768775 6 6 0 -0.831554 2.263123 1.343435 7 1 0 0.960548 3.586593 0.385698 8 1 0 2.070463 1.429584 0.763063 9 1 0 0.310936 0.884222 2.482964 10 1 0 -1.690050 2.341326 0.700085 11 1 0 -0.693825 3.102682 1.999774 12 1 0 -0.098172 2.832130 -0.871398 13 1 0 1.353143 -0.555210 -0.509559 14 1 0 0.146147 0.450961 -1.399935 15 1 0 -1.474691 0.019487 0.164609 16 1 0 -0.330955 -1.044139 1.074912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395285 0.000000 3 C 2.381178 1.384442 0.000000 4 C 3.105698 2.681016 2.027185 0.000000 5 C 2.710578 2.655403 2.730420 1.400275 0.000000 6 C 2.025739 2.699827 3.140611 2.372017 1.389717 7 H 1.073793 2.141984 3.358347 3.985833 3.288033 8 H 2.111205 1.082510 2.114505 3.074460 2.792342 9 H 3.117526 2.815858 3.118440 2.118835 1.082127 10 H 2.413118 3.245740 3.417979 2.612773 2.100471 11 H 2.448317 3.301823 4.030213 3.358142 2.141031 12 H 1.074809 2.123197 2.644719 3.379638 3.247568 13 H 3.360815 2.133395 1.074190 2.443008 3.313193 14 H 2.643856 2.112272 1.074945 2.406812 3.276659 15 H 3.369239 3.219443 2.412116 1.075584 2.111940 16 H 3.997361 3.277639 2.433286 1.074178 2.149290 6 7 8 9 10 6 C 0.000000 7 H 2.424967 0.000000 8 H 3.074626 2.454996 0.000000 9 H 2.122540 3.481857 2.520202 0.000000 10 H 1.075654 2.945369 3.869975 3.050534 0.000000 11 H 1.074527 2.361432 3.459769 2.482857 1.805912 12 H 2.401480 1.808423 3.056400 3.900443 2.290092 13 H 4.018643 4.255602 2.464452 3.480424 4.371977 14 H 3.430147 3.699178 3.056020 3.910470 3.369745 15 H 2.614796 4.324756 3.861947 3.051392 2.392499 16 H 3.355695 4.856612 3.461700 2.472491 3.667290 11 12 13 14 15 11 H 0.000000 12 H 2.944762 0.000000 13 H 4.885386 3.702880 0.000000 14 H 4.392629 2.451328 1.806098 0.000000 15 H 3.672012 3.298345 2.963346 2.293705 0.000000 16 H 4.264173 4.343705 2.363427 2.930499 1.807784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632032 1.424961 -0.199014 2 6 0 1.263779 0.369947 0.460275 3 6 0 1.326085 -0.852786 -0.186039 4 6 0 -0.620977 -1.416745 -0.205516 5 6 0 -1.284611 -0.376283 0.456146 6 6 0 -1.311156 0.852603 -0.192273 7 1 0 0.515789 2.370402 0.296626 8 1 0 1.181216 0.360614 1.539592 9 1 0 -1.229040 -0.375641 1.536846 10 1 0 -1.451633 0.825595 -1.258372 11 1 0 -1.750468 1.706787 0.289374 12 1 0 0.740244 1.489020 -1.266441 13 1 0 1.748269 -1.702769 0.317126 14 1 0 1.471634 -0.850604 -1.251082 15 1 0 -0.739922 -1.458543 -1.273685 16 1 0 -0.517008 -2.375040 0.268530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5814815 4.0690372 2.5565106 Standard basis: 3-21G (6D, 7F) There are 74 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 232.6761784454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.592941829 A.U. after 14 cycles Convg = 0.8982D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012118314 -0.001762108 0.000367306 2 6 -0.009193598 0.009848732 -0.002863871 3 6 0.008428332 -0.001886616 -0.001223467 4 6 -0.004281607 0.000194663 0.017374312 5 6 0.000188761 -0.006645655 -0.015638906 6 6 -0.004959825 -0.002016011 0.012376170 7 1 0.001768059 0.000392741 -0.001407691 8 1 0.004184706 0.001395242 -0.010112192 9 1 -0.009733524 -0.000533864 0.003979143 10 1 0.001074364 0.002760610 -0.001881288 11 1 0.000018215 -0.000510307 0.000786901 12 1 -0.000022499 0.000667246 -0.000580295 13 1 0.000999715 0.000307645 -0.000403896 14 1 -0.000741475 -0.000644446 -0.000172826 15 1 0.001022190 -0.001452278 -0.002147244 16 1 -0.000870127 -0.000115593 0.001547844 ------------------------------------------------------------------- Cartesian Forces: Max 0.017374312 RMS 0.005537281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012633332 RMS 0.003782147 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20889 0.00566 0.00884 0.01764 0.01832 Eigenvalues --- 0.02065 0.02194 0.02570 0.02629 0.02686 Eigenvalues --- 0.02833 0.02894 0.03689 0.04439 0.05481 Eigenvalues --- 0.05572 0.05949 0.06132 0.06630 0.06721 Eigenvalues --- 0.06884 0.07832 0.08763 0.10734 0.12856 Eigenvalues --- 0.13943 0.15941 0.27909 0.33221 0.33423 Eigenvalues --- 0.35357 0.35503 0.35547 0.35787 0.35996 Eigenvalues --- 0.36071 0.36215 0.36228 0.37505 0.39209 Eigenvalues --- 0.43892 0.641971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.56566 -0.56522 -0.23573 0.23568 -0.23292 R4 D24 D27 D6 D29 1 0.23183 0.09859 0.09836 -0.09776 0.09766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06093 -0.23292 -0.00011 -0.20889 2 R2 0.00430 0.00205 -0.00198 0.00566 3 R3 0.00345 0.00390 -0.00190 0.00884 4 R4 -0.06019 0.23183 -0.00542 0.01764 5 R5 0.00000 0.00040 -0.00429 0.01832 6 R6 0.57827 -0.56522 0.00251 0.02065 7 R7 -0.00428 -0.00199 0.00008 0.02194 8 R8 -0.00343 -0.00376 -0.00005 0.02570 9 R9 -0.06103 0.23568 -0.00123 0.02629 10 R10 -0.00343 -0.00375 -0.00057 0.02686 11 R11 -0.00428 -0.00209 0.00141 0.02833 12 R12 0.06036 -0.23573 0.00038 0.02894 13 R13 0.00000 -0.00034 -0.00004 0.03689 14 R14 0.00345 0.00391 -0.00442 0.04439 15 R15 0.00430 0.00216 -0.00111 0.05481 16 R16 -0.57784 0.56566 0.00000 0.05572 17 A1 -0.04227 0.03197 0.00064 0.05949 18 A2 -0.02558 0.03123 0.00002 0.06132 19 A3 -0.02133 -0.00395 0.00023 0.06630 20 A4 0.00175 -0.00153 0.00015 0.06721 21 A5 -0.01176 0.00976 -0.00167 0.06884 22 A6 0.01035 -0.00821 0.00309 0.07832 23 A7 -0.10669 0.08566 -0.00033 0.08763 24 A8 0.04266 -0.03375 -0.00018 0.10734 25 A9 0.02594 -0.03090 -0.00484 0.12856 26 A10 -0.04304 0.00284 -0.00470 0.13943 27 A11 -0.01280 0.02132 -0.00259 0.15941 28 A12 0.02214 0.00369 0.00016 0.27909 29 A13 -0.10837 0.09397 0.00217 0.33221 30 A14 -0.01360 0.02260 0.00489 0.33423 31 A15 -0.04235 -0.00176 0.00002 0.35357 32 A16 0.02800 -0.03789 0.00006 0.35503 33 A17 0.04606 -0.03243 0.00002 0.35547 34 A18 0.02339 0.00290 0.00005 0.35787 35 A19 -0.00166 0.00187 -0.00204 0.35996 36 A20 0.01146 -0.00343 0.00013 0.36071 37 A21 -0.00996 0.00185 0.00025 0.36215 38 A22 -0.02822 0.03714 0.00004 0.36228 39 A23 -0.04647 0.03316 0.00824 0.37505 40 A24 -0.02416 -0.00250 -0.00026 0.39209 41 A25 0.10776 -0.08712 0.00599 0.43892 42 A26 0.04275 -0.00113 0.03115 0.64197 43 A27 0.01231 -0.02061 0.000001000.00000 44 A28 0.10686 -0.09198 0.000001000.00000 45 A29 0.01447 -0.02293 0.000001000.00000 46 A30 0.04271 0.00140 0.000001000.00000 47 D1 0.16842 -0.09760 0.000001000.00000 48 D2 0.16450 -0.09499 0.000001000.00000 49 D3 -0.00922 0.01478 0.000001000.00000 50 D4 -0.01315 0.01739 0.000001000.00000 51 D5 0.06066 -0.05044 0.000001000.00000 52 D6 0.16769 -0.09776 0.000001000.00000 53 D7 -0.00935 0.01528 0.000001000.00000 54 D8 0.05742 -0.04722 0.000001000.00000 55 D9 0.16445 -0.09453 0.000001000.00000 56 D10 -0.01259 0.01850 0.000001000.00000 57 D11 0.00071 0.00269 0.000001000.00000 58 D12 -0.00569 -0.00243 0.000001000.00000 59 D13 0.00614 0.00546 0.000001000.00000 60 D14 -0.00479 -0.00382 0.000001000.00000 61 D15 -0.01118 -0.00893 0.000001000.00000 62 D16 0.00064 -0.00104 0.000001000.00000 63 D17 0.00572 0.00580 0.000001000.00000 64 D18 -0.00067 0.00068 0.000001000.00000 65 D19 0.01115 0.00857 0.000001000.00000 66 D20 -0.06034 0.05032 0.000001000.00000 67 D21 -0.05664 0.04922 0.000001000.00000 68 D22 0.00830 -0.01655 0.000001000.00000 69 D23 0.01199 -0.01765 0.000001000.00000 70 D24 -0.16724 0.09859 0.000001000.00000 71 D25 -0.16354 0.09749 0.000001000.00000 72 D26 0.00766 -0.01513 0.000001000.00000 73 D27 -0.16712 0.09836 0.000001000.00000 74 D28 0.01135 -0.01584 0.000001000.00000 75 D29 -0.16344 0.09766 0.000001000.00000 76 D30 0.06143 -0.05112 0.000001000.00000 77 D31 0.05750 -0.04851 0.000001000.00000 78 D32 -0.00094 0.00347 0.000001000.00000 79 D33 -0.00624 -0.00203 0.000001000.00000 80 D34 0.00538 0.00611 0.000001000.00000 81 D35 -0.00553 -0.00258 0.000001000.00000 82 D36 -0.01083 -0.00808 0.000001000.00000 83 D37 0.00079 0.00006 0.000001000.00000 84 D38 0.00510 0.00624 0.000001000.00000 85 D39 -0.00019 0.00074 0.000001000.00000 86 D40 0.01142 0.00888 0.000001000.00000 87 D41 -0.06036 0.05083 0.000001000.00000 88 D42 -0.05668 0.05013 0.000001000.00000 RFO step: Lambda0=5.688628164D-08 Lambda=-5.76037146D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05233850 RMS(Int)= 0.00174038 Iteration 2 RMS(Cart)= 0.00184391 RMS(Int)= 0.00068785 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00068784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63671 -0.00649 0.00000 -0.01795 -0.01849 2.61821 R2 2.02917 0.00039 0.00000 0.00316 0.00316 2.03233 R3 2.03109 0.00055 0.00000 0.00250 0.00250 2.03360 R4 2.61622 0.00261 0.00000 0.03705 0.03770 2.65391 R5 2.04565 -0.00497 0.00000 0.00252 0.00252 2.04817 R6 3.83082 0.01263 0.00000 -0.08314 -0.08318 3.74764 R7 2.02992 0.00023 0.00000 0.00187 0.00187 2.03179 R8 2.03135 0.00054 0.00000 0.00160 0.00160 2.03296 R9 2.64614 -0.00778 0.00000 -0.03322 -0.03392 2.61221 R10 2.03256 0.00043 0.00000 0.00157 0.00157 2.03413 R11 2.02990 0.00023 0.00000 0.00133 0.00133 2.03123 R12 2.62618 0.00151 0.00000 0.01935 0.01989 2.64607 R13 2.04492 -0.00458 0.00000 0.00765 0.00765 2.05257 R14 2.03269 0.00047 0.00000 0.00129 0.00129 2.03398 R15 2.03056 0.00008 0.00000 0.00047 0.00047 2.03103 R16 3.82809 0.01255 0.00000 -0.08096 -0.08088 3.74721 A1 2.09054 -0.00199 0.00000 -0.01807 -0.01757 2.07297 A2 2.05867 0.00105 0.00000 0.00200 0.00111 2.05978 A3 2.00075 -0.00008 0.00000 -0.01420 -0.01508 1.98568 A4 2.05737 0.00710 0.00000 0.01312 0.01165 2.06901 A5 2.02985 -0.00172 0.00000 0.00287 0.00309 2.03295 A6 2.05024 -0.00467 0.00000 -0.01641 -0.01540 2.03483 A7 1.77927 0.00278 0.00000 0.06578 0.06533 1.84460 A8 2.09193 -0.00127 0.00000 -0.03116 -0.03210 2.05983 A9 2.05651 0.00040 0.00000 0.00750 0.00726 2.06377 A10 1.73337 0.00306 0.00000 0.00127 0.00268 1.73605 A11 1.69219 -0.00487 0.00000 -0.01416 -0.01506 1.67713 A12 1.99598 0.00022 0.00000 -0.00654 -0.00693 1.98905 A13 1.81723 0.00014 0.00000 -0.00979 -0.01197 1.80526 A14 1.69771 -0.00589 0.00000 -0.03061 -0.02927 1.66843 A15 1.72236 0.00537 0.00000 0.02829 0.02888 1.75123 A16 2.03279 0.00202 0.00000 0.02625 0.02599 2.05878 A17 2.09465 -0.00158 0.00000 0.00063 0.00124 2.09589 A18 1.99797 -0.00037 0.00000 -0.02119 -0.02119 1.97679 A19 2.03268 0.00799 0.00000 0.03829 0.03786 2.07054 A20 2.03533 -0.00183 0.00000 0.00442 0.00378 2.03911 A21 2.05604 -0.00477 0.00000 -0.01942 -0.01957 2.03647 A22 2.02944 0.00141 0.00000 0.03096 0.03237 2.06181 A23 2.09625 -0.00092 0.00000 -0.01683 -0.01776 2.07850 A24 1.99416 -0.00013 0.00000 -0.01504 -0.01532 1.97884 A25 1.79170 0.00086 0.00000 0.00908 0.00732 1.79902 A26 1.71468 0.00585 0.00000 0.03011 0.03044 1.74512 A27 1.68778 -0.00492 0.00000 0.01735 0.01837 1.70616 A28 1.80603 0.00199 0.00000 0.04573 0.04519 1.85122 A29 1.70023 -0.00565 0.00000 -0.05256 -0.05356 1.64667 A30 1.74068 0.00275 0.00000 0.00432 0.00530 1.74598 D1 3.07973 -0.00108 0.00000 -0.04552 -0.04573 3.03400 D2 0.50502 -0.00074 0.00000 -0.03934 -0.03945 0.46557 D3 -0.62171 -0.00303 0.00000 -0.10792 -0.10725 -0.72896 D4 3.08676 -0.00270 0.00000 -0.10173 -0.10097 2.98580 D5 -1.18448 0.00539 0.00000 0.06749 0.06815 -1.11633 D6 -3.07279 0.00030 0.00000 0.03443 0.03554 -3.03725 D7 0.64069 0.00143 0.00000 0.09288 0.09343 0.73411 D8 1.38361 0.00607 0.00000 0.06764 0.06788 1.45149 D9 -0.50470 0.00097 0.00000 0.03458 0.03527 -0.46943 D10 -3.07441 0.00211 0.00000 0.09303 0.09316 -2.98125 D11 -0.01658 -0.00017 0.00000 -0.01454 -0.01451 -0.03109 D12 2.07256 -0.00010 0.00000 -0.00036 -0.00030 2.07226 D13 -2.18201 -0.00069 0.00000 -0.02327 -0.02331 -2.20532 D14 2.13704 0.00050 0.00000 -0.02552 -0.02508 2.11196 D15 -2.05701 0.00057 0.00000 -0.01133 -0.01086 -2.06787 D16 -0.02839 -0.00002 0.00000 -0.03424 -0.03388 -0.06227 D17 -2.11851 0.00021 0.00000 -0.03546 -0.03530 -2.15381 D18 -0.02938 0.00028 0.00000 -0.02127 -0.02108 -0.05046 D19 1.99924 -0.00031 0.00000 -0.04418 -0.04410 1.95514 D20 1.17853 -0.00696 0.00000 -0.06055 -0.06014 1.11840 D21 -1.37536 -0.00762 0.00000 -0.09235 -0.09206 -1.46742 D22 -0.66674 -0.00086 0.00000 -0.02900 -0.02828 -0.69502 D23 3.06255 -0.00152 0.00000 -0.06080 -0.06020 3.00235 D24 3.08046 -0.00090 0.00000 -0.03186 -0.03197 3.04849 D25 0.52657 -0.00156 0.00000 -0.06367 -0.06389 0.46268 D26 0.68351 -0.00059 0.00000 0.02358 0.02467 0.70818 D27 -3.07456 -0.00002 0.00000 0.01749 0.01859 -3.05597 D28 -3.05293 0.00116 0.00000 0.06430 0.06456 -2.98837 D29 -0.52782 0.00173 0.00000 0.05822 0.05848 -0.46933 D30 1.20652 -0.00799 0.00000 -0.08099 -0.08035 1.12617 D31 -1.36819 -0.00765 0.00000 -0.07480 -0.07407 -1.44226 D32 -0.00688 -0.00065 0.00000 -0.03026 -0.02946 -0.03634 D33 -2.09012 -0.00074 0.00000 -0.05799 -0.05686 -2.14697 D34 2.16370 0.00020 0.00000 -0.02991 -0.02908 2.13462 D35 -2.15631 -0.00091 0.00000 -0.02469 -0.02442 -2.18073 D36 2.04364 -0.00101 0.00000 -0.05242 -0.05182 1.99182 D37 0.01427 -0.00006 0.00000 -0.02434 -0.02405 -0.00978 D38 2.09924 -0.00093 0.00000 -0.01996 -0.01990 2.07934 D39 0.01601 -0.00103 0.00000 -0.04768 -0.04730 -0.03129 D40 -2.01336 -0.00008 0.00000 -0.01960 -0.01952 -2.03289 D41 -1.15691 0.00438 0.00000 0.04721 0.04837 -1.10854 D42 1.38983 0.00613 0.00000 0.08793 0.08827 1.47810 Item Value Threshold Converged? Maximum Force 0.012633 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.160546 0.001800 NO RMS Displacement 0.052364 0.001200 NO Predicted change in Energy=-3.375871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559829 2.704773 -0.041440 2 6 0 1.349823 1.567178 -0.078804 3 6 0 0.772170 0.362941 -0.512902 4 6 0 -0.630437 -0.070274 0.820505 5 6 0 -0.522412 0.952542 1.744083 6 6 0 -0.800556 2.261369 1.331436 7 1 0 0.967642 3.604475 0.383826 8 1 0 2.121715 1.489781 0.678106 9 1 0 0.228267 0.834999 2.520251 10 1 0 -1.636422 2.418736 0.671840 11 1 0 -0.642445 3.071144 2.020211 12 1 0 -0.113809 2.879580 -0.862243 13 1 0 1.362418 -0.533257 -0.446250 14 1 0 0.115345 0.391231 -1.364437 15 1 0 -1.450805 -0.037115 0.124396 16 1 0 -0.340453 -1.070259 1.087545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385499 0.000000 3 C 2.398237 1.404390 0.000000 4 C 3.140154 2.722396 1.983167 0.000000 5 C 2.725739 2.684392 2.667873 1.382323 0.000000 6 C 1.982938 2.663609 3.078811 2.393021 1.400240 7 H 1.075465 2.123833 3.368957 4.030921 3.332163 8 H 2.105574 1.083845 2.123568 3.166763 2.901093 9 H 3.188769 2.923878 3.117480 2.108561 1.086173 10 H 2.326823 3.194727 3.381009 2.688732 2.130833 11 H 2.414559 3.261428 3.968899 3.362729 2.139891 12 H 1.076134 2.116222 2.690812 3.435140 3.267013 13 H 3.360485 2.132370 1.075177 2.406344 3.249267 14 H 2.701919 2.135332 1.075794 2.354389 3.222530 15 H 3.404130 3.233971 2.346872 1.076415 2.112988 16 H 4.041780 3.342676 2.419385 1.074882 2.134449 6 7 8 9 10 6 C 0.000000 7 H 2.414213 0.000000 8 H 3.092226 2.427018 0.000000 9 H 2.122802 3.575050 2.721651 0.000000 10 H 1.076337 2.875774 3.871252 3.066253 0.000000 11 H 1.074777 2.356815 3.455798 2.451229 1.797701 12 H 2.380344 1.802136 3.049883 3.967190 2.210009 13 H 3.955826 4.238596 2.435855 3.458114 4.354013 14 H 3.406468 3.756031 3.066646 3.911583 3.365396 15 H 2.676341 4.379197 3.924398 3.052865 2.522965 16 H 3.372080 4.905046 3.575433 2.450734 3.745054 11 12 13 14 15 11 H 0.000000 12 H 2.936783 0.000000 13 H 4.805686 3.741624 0.000000 14 H 4.383153 2.548842 1.803590 0.000000 15 H 3.729455 3.356803 2.913076 2.202936 0.000000 16 H 4.255853 4.410700 2.353863 2.890661 1.796642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548506 -0.265486 -0.201427 2 6 0 -1.033843 0.852098 0.435547 3 6 0 0.029065 1.540591 -0.171508 4 6 0 1.546638 0.264280 -0.202441 5 6 0 1.037173 -0.855763 0.427453 6 6 0 -0.027726 -1.537695 -0.173904 7 1 0 -2.292758 -0.853450 0.305536 8 1 0 -1.048096 0.840119 1.519232 9 1 0 1.072182 -0.866271 1.513011 10 1 0 -0.009435 -1.666110 -1.242397 11 1 0 -0.481654 -2.361022 0.346891 12 1 0 -1.682489 -0.222379 -1.268317 13 1 0 0.486470 2.346057 0.374397 14 1 0 -0.008358 1.699277 -1.234876 15 1 0 1.642195 0.240838 -1.274350 16 1 0 2.305143 0.854779 0.278550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5672460 4.1203413 2.5504247 Standard basis: 3-21G (6D, 7F) There are 74 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 232.9052612049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.595096276 A.U. after 14 cycles Convg = 0.8546D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011295588 0.005620973 -0.004619827 2 6 -0.006924937 -0.014331342 -0.003407664 3 6 0.020420282 0.007906679 -0.004340058 4 6 -0.006925528 -0.006360702 0.003224508 5 6 0.000453797 0.013408855 0.001263164 6 6 -0.008000727 -0.006075493 0.012849337 7 1 0.000683252 0.000273487 -0.001363356 8 1 0.000554303 0.000909866 -0.008037053 9 1 -0.009228457 -0.000185668 -0.000659725 10 1 -0.000900926 -0.001701726 0.001153224 11 1 -0.000556878 -0.000992096 0.001667121 12 1 -0.001581867 -0.000856722 0.001420656 13 1 0.000924211 0.000203930 -0.002169344 14 1 0.000005510 0.001003004 0.000278065 15 1 -0.000072207 0.000628886 0.000447896 16 1 -0.000145416 0.000548069 0.002293054 ------------------------------------------------------------------- Cartesian Forces: Max 0.020420282 RMS 0.005900679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016696530 RMS 0.003799115 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20849 0.00291 0.00793 0.01232 0.01817 Eigenvalues --- 0.02082 0.02190 0.02600 0.02656 0.02666 Eigenvalues --- 0.02858 0.02895 0.03729 0.04739 0.05542 Eigenvalues --- 0.05590 0.05960 0.06174 0.06681 0.06789 Eigenvalues --- 0.06931 0.07838 0.08970 0.10914 0.13621 Eigenvalues --- 0.14555 0.15780 0.27845 0.33199 0.33336 Eigenvalues --- 0.35356 0.35502 0.35544 0.35781 0.36030 Eigenvalues --- 0.36070 0.36217 0.36227 0.38294 0.39170 Eigenvalues --- 0.43737 0.636561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56927 -0.56770 -0.23706 0.23456 0.23201 R1 D27 D25 D24 D6 1 -0.23075 0.09716 0.09681 0.09635 -0.09610 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05862 -0.23075 -0.00022 -0.20849 2 R2 0.00430 0.00203 0.00558 0.00291 3 R3 0.00345 0.00389 0.00019 0.00793 4 R4 -0.06096 0.23201 -0.00277 0.01232 5 R5 0.00000 0.00035 -0.00034 0.01817 6 R6 0.58062 -0.56770 0.00060 0.02082 7 R7 -0.00428 -0.00203 0.00004 0.02190 8 R8 -0.00343 -0.00373 -0.00054 0.02600 9 R9 -0.05921 0.23456 -0.00020 0.02656 10 R10 -0.00343 -0.00375 -0.00026 0.02666 11 R11 -0.00428 -0.00210 0.00062 0.02858 12 R12 0.06157 -0.23706 -0.00080 0.02895 13 R13 0.00000 -0.00039 0.00128 0.03729 14 R14 0.00345 0.00387 0.00044 0.04739 15 R15 0.00430 0.00219 -0.00008 0.05542 16 R16 -0.58023 0.56927 0.00094 0.05590 17 A1 -0.04585 0.03384 -0.00053 0.05960 18 A2 -0.02875 0.03342 -0.00124 0.06174 19 A3 -0.02431 -0.00163 -0.00084 0.06681 20 A4 -0.00090 0.00040 0.00232 0.06789 21 A5 -0.00919 0.00804 0.00178 0.06931 22 A6 0.00976 -0.00773 -0.00010 0.07838 23 A7 -0.10966 0.08601 0.00365 0.08970 24 A8 0.04763 -0.03580 0.00001 0.10914 25 A9 0.03014 -0.03423 -0.00512 0.13621 26 A10 -0.04538 0.00575 -0.00918 0.14555 27 A11 -0.01002 0.01963 -0.00796 0.15780 28 A12 0.02364 0.00215 0.00073 0.27845 29 A13 -0.10652 0.09103 0.00052 0.33199 30 A14 -0.00997 0.01903 0.00204 0.33336 31 A15 -0.04513 0.00177 -0.00006 0.35356 32 A16 0.02524 -0.03521 0.00005 0.35502 33 A17 0.04713 -0.03331 0.00007 0.35544 34 A18 0.02225 0.00330 0.00041 0.35781 35 A19 0.00089 -0.00018 0.00201 0.36030 36 A20 0.00898 -0.00166 0.00014 0.36070 37 A21 -0.00943 0.00136 -0.00063 0.36217 38 A22 -0.02737 0.03598 0.00000 0.36227 39 A23 -0.04945 0.03488 -0.01221 0.38294 40 A24 -0.02228 -0.00283 -0.00078 0.39170 41 A25 0.10629 -0.08376 0.00665 0.43737 42 A26 0.04690 -0.00578 0.02872 0.63656 43 A27 0.01043 -0.01943 0.000001000.00000 44 A28 0.10945 -0.09322 0.000001000.00000 45 A29 0.00998 -0.01880 0.000001000.00000 46 A30 0.04392 -0.00081 0.000001000.00000 47 D1 0.16488 -0.09388 0.000001000.00000 48 D2 0.16232 -0.09265 0.000001000.00000 49 D3 -0.01007 0.01605 0.000001000.00000 50 D4 -0.01263 0.01729 0.000001000.00000 51 D5 0.05923 -0.04911 0.000001000.00000 52 D6 0.16517 -0.09610 0.000001000.00000 53 D7 -0.00968 0.01457 0.000001000.00000 54 D8 0.05568 -0.04525 0.000001000.00000 55 D9 0.16162 -0.09225 0.000001000.00000 56 D10 -0.01323 0.01842 0.000001000.00000 57 D11 0.00054 0.00326 0.000001000.00000 58 D12 -0.00318 -0.00449 0.000001000.00000 59 D13 0.00868 0.00395 0.000001000.00000 60 D14 -0.00842 -0.00116 0.000001000.00000 61 D15 -0.01214 -0.00892 0.000001000.00000 62 D16 -0.00028 -0.00047 0.000001000.00000 63 D17 0.00464 0.00683 0.000001000.00000 64 D18 0.00092 -0.00092 0.000001000.00000 65 D19 0.01278 0.00753 0.000001000.00000 66 D20 -0.05557 0.04538 0.000001000.00000 67 D21 -0.05343 0.04584 0.000001000.00000 68 D22 0.01135 -0.01919 0.000001000.00000 69 D23 0.01349 -0.01873 0.000001000.00000 70 D24 -0.16512 0.09635 0.000001000.00000 71 D25 -0.16298 0.09681 0.000001000.00000 72 D26 0.01015 -0.01721 0.000001000.00000 73 D27 -0.16554 0.09716 0.000001000.00000 74 D28 0.01376 -0.01861 0.000001000.00000 75 D29 -0.16193 0.09576 0.000001000.00000 76 D30 0.05717 -0.04610 0.000001000.00000 77 D31 0.05461 -0.04487 0.000001000.00000 78 D32 -0.00185 0.00399 0.000001000.00000 79 D33 -0.00488 -0.00309 0.000001000.00000 80 D34 0.00851 0.00428 0.000001000.00000 81 D35 -0.00852 -0.00044 0.000001000.00000 82 D36 -0.01154 -0.00752 0.000001000.00000 83 D37 0.00184 -0.00015 0.000001000.00000 84 D38 0.00299 0.00772 0.000001000.00000 85 D39 -0.00004 0.00064 0.000001000.00000 86 D40 0.01334 0.00801 0.000001000.00000 87 D41 -0.05840 0.04822 0.000001000.00000 88 D42 -0.05479 0.04682 0.000001000.00000 RFO step: Lambda0=2.278006371D-07 Lambda=-6.89241453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07527632 RMS(Int)= 0.00297598 Iteration 2 RMS(Cart)= 0.00313767 RMS(Int)= 0.00101674 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00101673 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61821 0.00445 0.00000 0.02944 0.02905 2.64727 R2 2.03233 -0.00005 0.00000 0.00010 0.00010 2.03243 R3 2.03360 -0.00023 0.00000 0.00265 0.00265 2.03625 R4 2.65391 -0.01184 0.00000 -0.05232 -0.05341 2.60050 R5 2.04817 -0.00528 0.00000 -0.00345 -0.00345 2.04472 R6 3.74764 0.01670 0.00000 0.02609 0.02628 3.77393 R7 2.03179 0.00020 0.00000 0.00397 0.00397 2.03576 R8 2.03296 -0.00020 0.00000 0.00087 0.00087 2.03383 R9 2.61221 0.00587 0.00000 0.04861 0.04981 2.66203 R10 2.03413 -0.00022 0.00000 -0.00045 -0.00045 2.03368 R11 2.03123 0.00002 0.00000 0.00014 0.00014 2.03137 R12 2.64607 -0.00909 0.00000 -0.02621 -0.02589 2.62018 R13 2.05257 -0.00683 0.00000 -0.00972 -0.00972 2.04285 R14 2.03398 -0.00026 0.00000 -0.00311 -0.00311 2.03087 R15 2.03103 0.00024 0.00000 0.00362 0.00362 2.03465 R16 3.74721 0.01637 0.00000 0.02322 0.02299 3.77020 A1 2.07297 0.00028 0.00000 -0.00760 -0.00964 2.06333 A2 2.05978 -0.00142 0.00000 -0.03122 -0.03222 2.02757 A3 1.98568 0.00051 0.00000 -0.01213 -0.01319 1.97249 A4 2.06901 0.00278 0.00000 0.01562 0.01642 2.08544 A5 2.03295 -0.00146 0.00000 0.00779 0.00649 2.03943 A6 2.03483 -0.00057 0.00000 0.01527 0.01291 2.04775 A7 1.84460 -0.00143 0.00000 -0.04270 -0.04394 1.80066 A8 2.05983 -0.00083 0.00000 -0.02464 -0.02457 2.03526 A9 2.06377 0.00043 0.00000 -0.00259 -0.00147 2.06230 A10 1.73605 0.00557 0.00000 0.05110 0.05035 1.78640 A11 1.67713 -0.00320 0.00000 0.07486 0.07562 1.75275 A12 1.98905 -0.00011 0.00000 -0.02033 -0.02393 1.96512 A13 1.80526 0.00374 0.00000 0.10318 0.10443 1.90969 A14 1.66843 -0.00192 0.00000 -0.01321 -0.01266 1.65577 A15 1.75123 0.00047 0.00000 -0.03395 -0.03542 1.71582 A16 2.05878 -0.00155 0.00000 -0.02401 -0.02551 2.03327 A17 2.09589 -0.00097 0.00000 -0.00504 -0.00522 2.09067 A18 1.97679 0.00110 0.00000 -0.00656 -0.00734 1.96945 A19 2.07054 0.00166 0.00000 -0.05811 -0.05903 2.01150 A20 2.03911 -0.00135 0.00000 0.02911 0.02977 2.06888 A21 2.03647 0.00010 0.00000 0.04186 0.04267 2.07914 A22 2.06181 0.00031 0.00000 0.01033 0.00882 2.07062 A23 2.07850 -0.00175 0.00000 -0.01454 -0.01391 2.06459 A24 1.97884 0.00052 0.00000 -0.01594 -0.01592 1.96292 A25 1.79902 0.00438 0.00000 0.03910 0.03963 1.83864 A26 1.74512 0.00050 0.00000 -0.00117 0.00004 1.74516 A27 1.70616 -0.00407 0.00000 0.04746 0.04669 1.75285 A28 1.85122 -0.00208 0.00000 0.02173 0.02299 1.87421 A29 1.64667 -0.00141 0.00000 0.00374 0.00338 1.65004 A30 1.74598 0.00528 0.00000 0.00737 0.00667 1.75266 D1 3.03400 0.00186 0.00000 0.03944 0.03803 3.07202 D2 0.46557 0.00075 0.00000 -0.03390 -0.03472 0.43085 D3 -0.72896 0.00095 0.00000 -0.05062 -0.05096 -0.77992 D4 2.98580 -0.00016 0.00000 -0.12396 -0.12371 2.86209 D5 -1.11633 0.00585 0.00000 0.06642 0.06549 -1.05084 D6 -3.03725 0.00033 0.00000 0.04401 0.04414 -2.99312 D7 0.73411 0.00122 0.00000 0.12927 0.12857 0.86268 D8 1.45149 0.00667 0.00000 0.13743 0.13651 1.58800 D9 -0.46943 0.00116 0.00000 0.11502 0.11516 -0.35427 D10 -2.98125 0.00204 0.00000 0.20029 0.19959 -2.78166 D11 -0.03109 0.00071 0.00000 -0.05420 -0.05351 -0.08460 D12 2.07226 -0.00062 0.00000 -0.05780 -0.05690 2.01536 D13 -2.20532 0.00013 0.00000 -0.07439 -0.07346 -2.27879 D14 2.11196 0.00172 0.00000 -0.07508 -0.07633 2.03563 D15 -2.06787 0.00038 0.00000 -0.07868 -0.07973 -2.14760 D16 -0.06227 0.00114 0.00000 -0.09527 -0.09629 -0.15856 D17 -2.15381 0.00194 0.00000 -0.06828 -0.06715 -2.22096 D18 -0.05046 0.00061 0.00000 -0.07188 -0.07054 -0.12100 D19 1.95514 0.00136 0.00000 -0.08847 -0.08710 1.86804 D20 1.11840 -0.00122 0.00000 -0.03372 -0.03308 1.08532 D21 -1.46742 -0.00201 0.00000 -0.07128 -0.07138 -1.53880 D22 -0.69502 -0.00062 0.00000 -0.07141 -0.07038 -0.76541 D23 3.00235 -0.00140 0.00000 -0.10897 -0.10868 2.89366 D24 3.04849 0.00156 0.00000 -0.00539 -0.00440 3.04410 D25 0.46268 0.00078 0.00000 -0.04295 -0.04270 0.41998 D26 0.70818 0.00236 0.00000 0.14057 0.14014 0.84832 D27 -3.05597 0.00099 0.00000 0.10096 0.10014 -2.95583 D28 -2.98837 0.00268 0.00000 0.17415 0.17439 -2.81398 D29 -0.46933 0.00131 0.00000 0.13454 0.13439 -0.33495 D30 1.12617 -0.00178 0.00000 0.01828 0.01594 1.14212 D31 -1.44226 -0.00289 0.00000 -0.05507 -0.05680 -1.49906 D32 -0.03634 0.00196 0.00000 -0.01658 -0.01899 -0.05533 D33 -2.14697 0.00271 0.00000 -0.03477 -0.03617 -2.18314 D34 2.13462 0.00163 0.00000 -0.02044 -0.02168 2.11294 D35 -2.18073 -0.00011 0.00000 -0.02192 -0.02326 -2.20399 D36 1.99182 0.00064 0.00000 -0.04011 -0.04044 1.95138 D37 -0.00978 -0.00044 0.00000 -0.02578 -0.02595 -0.03573 D38 2.07934 0.00031 0.00000 -0.02143 -0.02220 2.05714 D39 -0.03129 0.00106 0.00000 -0.03962 -0.03939 -0.07068 D40 -2.03289 -0.00002 0.00000 -0.02529 -0.02490 -2.05778 D41 -1.10854 0.00524 0.00000 0.11803 0.11736 -0.99118 D42 1.47810 0.00556 0.00000 0.15161 0.15160 1.62970 Item Value Threshold Converged? Maximum Force 0.016697 0.000450 NO RMS Force 0.003799 0.000300 NO Maximum Displacement 0.280897 0.001800 NO RMS Displacement 0.075254 0.001200 NO Predicted change in Energy=-4.702800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521178 2.670640 -0.046709 2 6 0 1.341658 1.537780 -0.123420 3 6 0 0.806517 0.340909 -0.541569 4 6 0 -0.616984 -0.018747 0.812167 5 6 0 -0.568616 0.968237 1.816115 6 6 0 -0.808447 2.263710 1.384003 7 1 0 0.943763 3.579115 0.344225 8 1 0 2.181388 1.495502 0.557634 9 1 0 0.079623 0.808696 2.666384 10 1 0 -1.663855 2.448569 0.760253 11 1 0 -0.614140 3.073506 2.066456 12 1 0 -0.137275 2.838070 -0.883066 13 1 0 1.436819 -0.527878 -0.449600 14 1 0 0.222074 0.333934 -1.445286 15 1 0 -1.429908 0.049730 0.110293 16 1 0 -0.353927 -1.033930 1.048240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400872 0.000000 3 C 2.398740 1.376126 0.000000 4 C 3.043992 2.671026 1.997075 0.000000 5 C 2.748808 2.781245 2.800573 1.408683 0.000000 6 C 1.995103 2.724381 3.164348 2.360776 1.386538 7 H 1.075516 2.131681 3.359977 3.949622 3.357147 8 H 2.121904 1.082021 2.105137 3.191962 3.069903 9 H 3.320042 3.147587 3.322373 2.146635 1.081029 10 H 2.339845 3.262441 3.498530 2.680724 2.122681 11 H 2.432430 3.313481 4.035734 3.336956 2.120589 12 H 1.077537 2.110701 2.691315 3.356388 3.311783 13 H 3.351304 2.093416 1.077279 2.463610 3.375440 14 H 2.739649 2.109512 1.076255 2.434029 3.415299 15 H 3.271171 3.154440 2.347617 1.076179 2.120214 16 H 3.960880 3.295677 2.400897 1.074954 2.155086 6 7 8 9 10 6 C 0.000000 7 H 2.425215 0.000000 8 H 3.195644 2.432839 0.000000 9 H 2.133127 3.716770 3.055478 0.000000 10 H 1.074691 2.872436 3.966773 3.059777 0.000000 11 H 1.076693 2.376716 3.547057 2.443477 1.788468 12 H 2.433098 1.795559 3.042088 4.094386 2.276545 13 H 4.024460 4.211966 2.379699 3.652090 4.465104 14 H 3.576434 3.775498 3.033123 4.141439 3.590656 15 H 2.628737 4.259765 3.915588 3.064036 2.496319 16 H 3.345707 4.843534 3.614768 2.490307 3.731843 11 12 13 14 15 11 H 0.000000 12 H 2.997084 0.000000 13 H 4.848395 3.741025 0.000000 14 H 4.531758 2.591509 1.791568 0.000000 15 H 3.692597 3.229939 2.977454 2.286841 0.000000 16 H 4.239753 4.332352 2.388804 2.901810 1.792149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508495 1.449726 0.201916 2 6 0 -1.273343 0.464112 -0.435278 3 6 0 -1.392380 -0.779422 0.141936 4 6 0 0.495961 -1.423645 0.228284 5 6 0 1.338191 -0.492224 -0.410068 6 6 0 1.366753 0.769711 0.163684 7 1 0 -0.375311 2.392534 -0.298193 8 1 0 -1.341764 0.519776 -1.513698 9 1 0 1.504559 -0.590533 -1.473685 10 1 0 1.507831 0.849412 1.226089 11 1 0 1.851333 1.565070 -0.376551 12 1 0 -0.656753 1.553532 1.264145 13 1 0 -1.869411 -1.542595 -0.450127 14 1 0 -1.664099 -0.832766 1.181959 15 1 0 0.535005 -1.448245 1.303474 16 1 0 0.348486 -2.395732 -0.206255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6353162 3.9600658 2.4984978 Standard basis: 3-21G (6D, 7F) There are 74 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 231.6968936145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.594018098 A.U. after 15 cycles Convg = 0.4515D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020091747 0.001065619 -0.010066717 2 6 -0.003658818 0.020288612 0.010890623 3 6 0.013659654 -0.009172713 -0.009023319 4 6 -0.009770091 -0.007824071 0.017690507 5 6 0.007976861 -0.014924715 -0.023351115 6 6 -0.005307086 0.013345246 0.011765323 7 1 0.000881898 0.000237746 -0.000484973 8 1 -0.002847655 0.000312601 -0.002311574 9 1 -0.002887585 0.000753171 -0.003291161 10 1 0.001177084 -0.001926250 -0.003723604 11 1 -0.002120254 -0.000352735 0.001203007 12 1 -0.006247614 -0.001390769 0.004767630 13 1 -0.001776553 -0.001136643 -0.000654686 14 1 -0.008674396 -0.000254430 0.005222170 15 1 0.001420644 0.001461475 -0.001986385 16 1 -0.001917836 -0.000482144 0.003354275 ------------------------------------------------------------------- Cartesian Forces: Max 0.023351115 RMS 0.008293672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016394043 RMS 0.004427031 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20813 -0.00332 0.00812 0.01515 0.01869 Eigenvalues --- 0.02177 0.02250 0.02582 0.02647 0.02802 Eigenvalues --- 0.02877 0.03243 0.04134 0.04995 0.05508 Eigenvalues --- 0.05546 0.05960 0.06205 0.06651 0.06820 Eigenvalues --- 0.06875 0.07855 0.09075 0.11110 0.13622 Eigenvalues --- 0.15188 0.16930 0.27708 0.33172 0.33302 Eigenvalues --- 0.35357 0.35501 0.35542 0.35778 0.36053 Eigenvalues --- 0.36072 0.36217 0.36226 0.39133 0.39923 Eigenvalues --- 0.43890 0.633341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.57090 -0.56929 0.23592 -0.23433 -0.23261 R4 D24 D25 D29 D27 1 0.22977 0.09610 0.09545 0.09414 0.09413 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06026 -0.23261 -0.00025 -0.20813 2 R2 0.00429 0.00205 0.00404 -0.00332 3 R3 0.00344 0.00385 0.00028 0.00812 4 R4 -0.05852 0.22977 0.00021 0.01515 5 R5 0.00000 0.00033 0.00079 0.01869 6 R6 0.58049 -0.56929 -0.00004 0.02177 7 R7 -0.00430 -0.00202 -0.00117 0.02250 8 R8 -0.00345 -0.00375 -0.00034 0.02582 9 R9 -0.06158 0.23592 -0.00009 0.02647 10 R10 -0.00345 -0.00371 -0.00025 0.02802 11 R11 -0.00430 -0.00212 -0.00005 0.02877 12 R12 0.05971 -0.23433 0.00480 0.03243 13 R13 0.00000 -0.00040 0.00623 0.04134 14 R14 0.00344 0.00389 -0.00729 0.04995 15 R15 0.00429 0.00216 0.00053 0.05508 16 R16 -0.58064 0.57090 -0.00006 0.05546 17 A1 -0.05160 0.03727 0.00177 0.05960 18 A2 -0.03512 0.03839 0.00246 0.06205 19 A3 -0.02864 0.00128 -0.00047 0.06651 20 A4 0.00702 -0.00620 -0.00499 0.06820 21 A5 -0.01360 0.01125 -0.00233 0.06875 22 A6 0.00710 -0.00559 0.00338 0.07855 23 A7 -0.10533 0.07998 -0.00265 0.09075 24 A8 0.04826 -0.03626 -0.00042 0.11110 25 A9 0.03630 -0.03790 0.00419 0.13622 26 A10 -0.04883 0.00947 -0.00536 0.15188 27 A11 -0.01159 0.02037 -0.01984 0.16930 28 A12 0.02951 -0.00156 -0.00071 0.27708 29 A13 -0.11117 0.09374 0.00223 0.33172 30 A14 -0.00997 0.02011 0.00239 0.33302 31 A15 -0.04306 0.00114 0.00030 0.35357 32 A16 0.02919 -0.03885 0.00011 0.35501 33 A17 0.05442 -0.03681 -0.00015 0.35542 34 A18 0.02355 0.00180 -0.00057 0.35778 35 A19 -0.00707 0.00667 -0.00199 0.36053 36 A20 0.01210 -0.00411 -0.00109 0.36072 37 A21 -0.00560 -0.00197 -0.00039 0.36217 38 A22 -0.03014 0.03781 -0.00004 0.36226 39 A23 -0.05067 0.03477 -0.00216 0.39133 40 A24 -0.02373 -0.00139 -0.02358 0.39923 41 A25 0.10955 -0.08580 0.01478 0.43890 42 A26 0.04603 -0.00566 0.01721 0.63334 43 A27 0.01145 -0.02079 0.000001000.00000 44 A28 0.10694 -0.08785 0.000001000.00000 45 A29 0.00983 -0.01941 0.000001000.00000 46 A30 0.04592 -0.00418 0.000001000.00000 47 D1 0.16342 -0.09333 0.000001000.00000 48 D2 0.16047 -0.09073 0.000001000.00000 49 D3 -0.00774 0.01382 0.000001000.00000 50 D4 -0.01070 0.01642 0.000001000.00000 51 D5 0.05940 -0.04723 0.000001000.00000 52 D6 0.16290 -0.09276 0.000001000.00000 53 D7 -0.00740 0.01303 0.000001000.00000 54 D8 0.05657 -0.04513 0.000001000.00000 55 D9 0.16007 -0.09065 0.000001000.00000 56 D10 -0.01023 0.01513 0.000001000.00000 57 D11 0.00223 0.00175 0.000001000.00000 58 D12 -0.00402 -0.00333 0.000001000.00000 59 D13 0.01129 0.00267 0.000001000.00000 60 D14 -0.00667 -0.00235 0.000001000.00000 61 D15 -0.01291 -0.00743 0.000001000.00000 62 D16 0.00240 -0.00143 0.000001000.00000 63 D17 0.00580 0.00574 0.000001000.00000 64 D18 -0.00044 0.00067 0.000001000.00000 65 D19 0.01486 0.00667 0.000001000.00000 66 D20 -0.05630 0.04577 0.000001000.00000 67 D21 -0.05332 0.04511 0.000001000.00000 68 D22 0.00999 -0.01724 0.000001000.00000 69 D23 0.01296 -0.01790 0.000001000.00000 70 D24 -0.16385 0.09610 0.000001000.00000 71 D25 -0.16087 0.09545 0.000001000.00000 72 D26 0.01024 -0.01757 0.000001000.00000 73 D27 -0.16329 0.09413 0.000001000.00000 74 D28 0.01281 -0.01756 0.000001000.00000 75 D29 -0.16073 0.09414 0.000001000.00000 76 D30 0.05788 -0.04673 0.000001000.00000 77 D31 0.05492 -0.04414 0.000001000.00000 78 D32 -0.00449 0.00628 0.000001000.00000 79 D33 -0.00670 -0.00135 0.000001000.00000 80 D34 0.00771 0.00537 0.000001000.00000 81 D35 -0.01034 0.00090 0.000001000.00000 82 D36 -0.01256 -0.00673 0.000001000.00000 83 D37 0.00186 -0.00001 0.000001000.00000 84 D38 0.00329 0.00712 0.000001000.00000 85 D39 0.00107 -0.00051 0.000001000.00000 86 D40 0.01549 0.00621 0.000001000.00000 87 D41 -0.05736 0.04576 0.000001000.00000 88 D42 -0.05480 0.04577 0.000001000.00000 RFO step: Lambda0=3.021885016D-07 Lambda=-1.01977464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.09210463 RMS(Int)= 0.00481938 Iteration 2 RMS(Cart)= 0.00558003 RMS(Int)= 0.00171361 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00171359 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64727 -0.00753 0.00000 -0.02457 -0.02651 2.62076 R2 2.03243 0.00037 0.00000 -0.00075 -0.00075 2.03168 R3 2.03625 -0.00010 0.00000 -0.00311 -0.00311 2.03314 R4 2.60050 0.01639 0.00000 0.04296 0.04248 2.64298 R5 2.04472 -0.00368 0.00000 0.00584 0.00584 2.05056 R6 3.77393 0.00566 0.00000 -0.01496 -0.01529 3.75864 R7 2.03576 -0.00018 0.00000 -0.00098 -0.00098 2.03479 R8 2.03383 0.00033 0.00000 -0.00478 -0.00478 2.02904 R9 2.66203 -0.01205 0.00000 -0.03891 -0.03906 2.62297 R10 2.03368 0.00032 0.00000 0.00445 0.00445 2.03814 R11 2.03137 0.00072 0.00000 0.00003 0.00003 2.03140 R12 2.62018 0.01026 0.00000 0.02004 0.02210 2.64228 R13 2.04285 -0.00443 0.00000 -0.00570 -0.00570 2.03715 R14 2.03087 0.00089 0.00000 0.00348 0.00348 2.03435 R15 2.03465 0.00011 0.00000 -0.00016 -0.00016 2.03449 R16 3.77020 0.00516 0.00000 -0.01258 -0.01191 3.75829 A1 2.06333 -0.00186 0.00000 0.01900 0.01846 2.08180 A2 2.02757 0.00549 0.00000 0.06789 0.06507 2.09263 A3 1.97249 0.00012 0.00000 -0.00155 -0.00639 1.96610 A4 2.08544 0.00779 0.00000 0.03319 0.02996 2.11539 A5 2.03943 -0.00257 0.00000 -0.01586 -0.01698 2.02245 A6 2.04775 -0.00452 0.00000 0.01563 0.01672 2.06447 A7 1.80066 0.00290 0.00000 0.06110 0.05955 1.86021 A8 2.03526 0.00106 0.00000 -0.01234 -0.01306 2.02220 A9 2.06230 0.00157 0.00000 0.06242 0.06508 2.12739 A10 1.78640 -0.00105 0.00000 -0.03404 -0.03163 1.75477 A11 1.75275 -0.00765 0.00000 -0.11476 -0.11681 1.63594 A12 1.96512 0.00114 0.00000 0.00634 0.00147 1.96659 A13 1.90969 -0.00848 0.00000 -0.09905 -0.09956 1.81013 A14 1.65577 -0.00085 0.00000 0.09575 0.09532 1.75110 A15 1.71582 0.00769 0.00000 0.02386 0.02322 1.73903 A16 2.03327 0.00167 0.00000 -0.02867 -0.02699 2.00628 A17 2.09067 -0.00039 0.00000 0.01974 0.02084 2.11151 A18 1.96945 0.00005 0.00000 0.00264 0.00028 1.96973 A19 2.01150 0.01493 0.00000 0.10082 0.09845 2.10995 A20 2.06888 -0.00491 0.00000 -0.03528 -0.03808 2.03080 A21 2.07914 -0.00763 0.00000 -0.01045 -0.01225 2.06689 A22 2.07062 -0.00232 0.00000 -0.02845 -0.02823 2.04239 A23 2.06459 0.00229 0.00000 -0.01187 -0.01312 2.05146 A24 1.96292 0.00059 0.00000 0.00502 0.00384 1.96676 A25 1.83864 -0.00370 0.00000 -0.01254 -0.01612 1.82253 A26 1.74516 0.00568 0.00000 -0.01994 -0.01902 1.72614 A27 1.75285 -0.00761 0.00000 -0.09796 -0.09414 1.65871 A28 1.87421 -0.00213 0.00000 -0.02532 -0.02415 1.85006 A29 1.65004 0.00019 0.00000 0.08972 0.08927 1.73931 A30 1.75266 0.00109 0.00000 -0.00175 -0.00237 1.75028 D1 3.07202 -0.00211 0.00000 -0.04726 -0.04882 3.02320 D2 0.43085 -0.00221 0.00000 -0.12048 -0.12071 0.31014 D3 -0.77992 0.00320 0.00000 0.07081 0.07281 -0.70711 D4 2.86209 0.00310 0.00000 -0.00241 0.00092 2.86301 D5 -1.05084 0.00084 0.00000 0.08743 0.09047 -0.96037 D6 -2.99312 -0.00019 0.00000 0.09551 0.09746 -2.89566 D7 0.86268 -0.00589 0.00000 0.01509 0.01624 0.87892 D8 1.58800 0.00150 0.00000 0.15221 0.15475 1.74275 D9 -0.35427 0.00047 0.00000 0.16028 0.16173 -0.19254 D10 -2.78166 -0.00522 0.00000 0.07987 0.08051 -2.70115 D11 -0.08460 -0.00014 0.00000 -0.10105 -0.09873 -0.18332 D12 2.01536 -0.00127 0.00000 -0.11900 -0.12054 1.89482 D13 -2.27879 -0.00017 0.00000 -0.09360 -0.09269 -2.37147 D14 2.03563 0.00175 0.00000 -0.10411 -0.10320 1.93243 D15 -2.14760 0.00063 0.00000 -0.12206 -0.12501 -2.27261 D16 -0.15856 0.00172 0.00000 -0.09666 -0.09716 -0.25572 D17 -2.22096 0.00010 0.00000 -0.14630 -0.14188 -2.36284 D18 -0.12100 -0.00103 0.00000 -0.16425 -0.16369 -0.28470 D19 1.86804 0.00007 0.00000 -0.13885 -0.13584 1.73220 D20 1.08532 -0.00233 0.00000 0.06438 0.06513 1.15045 D21 -1.53880 -0.00479 0.00000 -0.03943 -0.03818 -1.57698 D22 -0.76541 0.00312 0.00000 0.02281 0.02236 -0.74304 D23 2.89366 0.00066 0.00000 -0.08100 -0.08095 2.81272 D24 3.04410 0.00102 0.00000 0.03215 0.03210 3.07619 D25 0.41998 -0.00144 0.00000 -0.07166 -0.07121 0.34877 D26 0.84832 -0.00518 0.00000 0.07928 0.07874 0.92706 D27 -2.95583 -0.00407 0.00000 0.02552 0.02497 -2.93087 D28 -2.81398 -0.00179 0.00000 0.17621 0.17697 -2.63702 D29 -0.33495 -0.00068 0.00000 0.12244 0.12319 -0.21175 D30 1.14212 -0.00572 0.00000 -0.02349 -0.02320 1.11891 D31 -1.49906 -0.00582 0.00000 -0.09672 -0.09509 -1.59415 D32 -0.05533 -0.00382 0.00000 -0.10659 -0.10636 -0.16169 D33 -2.18314 -0.00076 0.00000 -0.10590 -0.10582 -2.28896 D34 2.11294 -0.00160 0.00000 -0.13197 -0.13234 1.98060 D35 -2.20399 -0.00284 0.00000 -0.11393 -0.11253 -2.31652 D36 1.95138 0.00022 0.00000 -0.11324 -0.11199 1.83939 D37 -0.03573 -0.00062 0.00000 -0.13931 -0.13850 -0.17423 D38 2.05714 -0.00244 0.00000 -0.07860 -0.07835 1.97878 D39 -0.07068 0.00061 0.00000 -0.07791 -0.07781 -0.14849 D40 -2.05778 -0.00023 0.00000 -0.10398 -0.10433 -2.16211 D41 -0.99118 -0.00292 0.00000 -0.00144 -0.00170 -0.99289 D42 1.62970 0.00047 0.00000 0.09549 0.09652 1.72622 Item Value Threshold Converged? Maximum Force 0.016394 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.335391 0.001800 NO RMS Displacement 0.091959 0.001200 NO Predicted change in Energy=-7.368006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527283 2.697929 -0.077218 2 6 0 1.350898 1.583298 -0.128136 3 6 0 0.849053 0.327185 -0.483707 4 6 0 -0.663726 -0.050052 0.751307 5 6 0 -0.562482 0.948365 1.710210 6 6 0 -0.769423 2.289817 1.374447 7 1 0 0.918454 3.623720 0.304582 8 1 0 2.242844 1.624934 0.488436 9 1 0 0.042007 0.722935 2.573855 10 1 0 -1.688563 2.531204 0.868644 11 1 0 -0.486677 3.033771 2.099479 12 1 0 -0.222344 2.845897 -0.834650 13 1 0 1.489984 -0.511776 -0.272119 14 1 0 0.255921 0.182594 -1.366980 15 1 0 -1.496660 0.052531 0.073859 16 1 0 -0.446701 -1.074508 0.994110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386844 0.000000 3 C 2.426767 1.398606 0.000000 4 C 3.107468 2.738606 1.988987 0.000000 5 C 2.728271 2.728310 2.681710 1.388014 0.000000 6 C 1.988802 2.693081 3.150258 2.423729 1.398233 7 H 1.075116 2.130158 3.390186 4.024855 3.365484 8 H 2.101055 1.085109 2.138193 3.364942 3.133741 9 H 3.341299 3.123167 3.186946 2.101725 1.078011 10 H 2.415042 3.336229 3.622989 2.779738 2.116996 11 H 2.424648 3.231536 3.972737 3.370294 2.122780 12 H 1.075889 2.137384 2.759522 3.331155 3.192590 13 H 3.356633 2.104616 1.076762 2.428797 3.205348 14 H 2.839724 2.166952 1.073724 2.320995 3.274949 15 H 3.334262 3.239234 2.426661 1.078535 2.086349 16 H 4.040751 3.399225 2.414056 1.074971 2.149005 6 7 8 9 10 6 C 0.000000 7 H 2.402673 0.000000 8 H 3.209492 2.404777 0.000000 9 H 2.133569 3.785803 3.163267 0.000000 10 H 1.076532 2.882411 4.052388 3.028605 0.000000 11 H 1.076608 2.354589 3.468511 2.417540 1.792222 12 H 2.342782 1.790050 3.052615 4.024270 2.269370 13 H 3.957906 4.214446 2.389722 3.423553 4.545792 14 H 3.606542 3.882578 3.077463 3.983454 3.780874 15 H 2.688095 4.317337 4.077771 3.011132 2.610045 16 H 3.401101 4.940895 3.844002 2.442382 3.815642 11 12 13 14 15 11 H 0.000000 12 H 2.951996 0.000000 13 H 4.701337 3.810836 0.000000 14 H 4.549396 2.757770 1.789911 0.000000 15 H 3.743127 3.201900 3.059115 2.272548 0.000000 16 H 4.254574 4.331774 2.381334 2.765634 1.794295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121471 -1.075770 0.260146 2 6 0 1.370693 0.128581 -0.380764 3 6 0 0.846430 1.330421 0.105886 4 6 0 -1.121038 1.075359 0.247609 5 6 0 -1.345641 -0.124797 -0.412513 6 6 0 -0.844339 -1.327642 0.094354 7 1 0 1.445885 -1.992433 -0.198503 8 1 0 1.609959 0.062302 -1.437088 9 1 0 -1.550825 -0.058921 -1.468765 10 1 0 -1.082888 -1.564643 1.117021 11 1 0 -0.873997 -2.189978 -0.549526 12 1 0 1.132539 -1.123678 1.334911 13 1 0 0.888308 2.168517 -0.568841 14 1 0 0.953493 1.620930 1.134003 15 1 0 -1.233887 1.033159 1.319394 16 1 0 -1.454039 2.007832 -0.170921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5051569 4.0727811 2.4893836 Standard basis: 3-21G (6D, 7F) There are 74 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 231.5843495694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.593424960 A.U. after 15 cycles Convg = 0.3951D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001196715 0.004573742 -0.005213676 2 6 0.002644925 0.000191381 -0.007547532 3 6 0.014759077 0.001758117 0.000640081 4 6 -0.016419076 0.002813531 0.007987124 5 6 -0.001155105 -0.002507611 0.008673263 6 6 -0.008070001 -0.008796739 0.016719149 7 1 0.003430799 -0.000234112 -0.002331512 8 1 -0.006820534 -0.004358177 -0.001094787 9 1 0.004545809 0.003807145 -0.002672111 10 1 0.005259583 0.001626673 -0.009624814 11 1 -0.003236619 -0.001658825 0.002531956 12 1 -0.000329589 -0.003685946 -0.000586421 13 1 0.001285226 -0.000276480 -0.004217482 14 1 -0.003126618 0.005555708 0.000221675 15 1 0.006234849 0.000004507 -0.007953023 16 1 -0.000199440 0.001187087 0.004468111 ------------------------------------------------------------------- Cartesian Forces: Max 0.016719149 RMS 0.005858900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012059023 RMS 0.003498288 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20793 -0.00175 0.00852 0.01871 0.01912 Eigenvalues --- 0.02184 0.02280 0.02620 0.02704 0.02835 Eigenvalues --- 0.02886 0.03363 0.04937 0.05274 0.05543 Eigenvalues --- 0.05566 0.06010 0.06222 0.06726 0.06851 Eigenvalues --- 0.06948 0.07844 0.09464 0.11698 0.14056 Eigenvalues --- 0.15446 0.17925 0.27852 0.33178 0.33326 Eigenvalues --- 0.35358 0.35502 0.35542 0.35784 0.36056 Eigenvalues --- 0.36074 0.36218 0.36227 0.39034 0.40548 Eigenvalues --- 0.44118 0.636731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.57203 -0.56946 -0.23521 0.23333 0.23262 R1 D25 D24 D27 D6 1 -0.23245 0.09581 0.09508 0.09430 -0.09397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05927 -0.23245 -0.00049 -0.20793 2 R2 0.00427 0.00205 -0.00071 -0.00175 3 R3 0.00342 0.00387 0.00099 0.00852 4 R4 -0.06272 0.23262 0.00376 0.01871 5 R5 -0.00001 0.00020 -0.00485 0.01912 6 R6 0.58173 -0.56946 -0.00007 0.02184 7 R7 -0.00431 -0.00205 -0.00115 0.02280 8 R8 -0.00346 -0.00369 -0.00134 0.02620 9 R9 -0.05640 0.23333 -0.00351 0.02704 10 R10 -0.00346 -0.00374 0.00067 0.02835 11 R11 -0.00431 -0.00210 0.00117 0.02886 12 R12 0.06044 -0.23521 -0.00152 0.03363 13 R13 -0.00001 -0.00033 -0.00741 0.04937 14 R14 0.00342 0.00387 0.00798 0.05274 15 R15 0.00427 0.00217 -0.00080 0.05543 16 R16 -0.58323 0.57203 0.00156 0.05566 17 A1 -0.04917 0.03633 0.00457 0.06010 18 A2 -0.02197 0.02826 -0.00117 0.06222 19 A3 -0.02050 -0.00369 0.00057 0.06726 20 A4 0.00927 -0.00910 -0.00110 0.06851 21 A5 -0.01300 0.01204 0.00311 0.06948 22 A6 0.00361 -0.00310 0.00131 0.07844 23 A7 -0.10965 0.08441 0.00684 0.09464 24 A8 0.04694 -0.03522 0.00020 0.11698 25 A9 0.03071 -0.03426 -0.00858 0.14056 26 A10 -0.05012 0.01062 0.00864 0.15446 27 A11 -0.00318 0.01396 -0.01252 0.17925 28 A12 0.02170 0.00301 0.00157 0.27852 29 A13 -0.10649 0.09130 0.00358 0.33178 30 A14 -0.01055 0.01950 -0.00295 0.33326 31 A15 -0.04681 0.00318 0.00024 0.35358 32 A16 0.03048 -0.03953 -0.00014 0.35502 33 A17 0.05062 -0.03565 0.00044 0.35542 34 A18 0.02702 0.00072 0.00156 0.35784 35 A19 -0.00907 0.00892 0.00043 0.36056 36 A20 0.01450 -0.00668 0.00086 0.36074 37 A21 -0.00543 -0.00225 0.00070 0.36218 38 A22 -0.03973 0.04527 -0.00001 0.36227 39 A23 -0.04727 0.03281 -0.00124 0.39034 40 A24 -0.02857 0.00095 0.00705 0.40548 41 A25 0.10876 -0.08622 -0.00410 0.44118 42 A26 0.04968 -0.00816 0.02033 0.63673 43 A27 0.00226 -0.01274 0.000001000.00000 44 A28 0.10809 -0.08858 0.000001000.00000 45 A29 0.01056 -0.02075 0.000001000.00000 46 A30 0.04769 -0.00499 0.000001000.00000 47 D1 0.16175 -0.09224 0.000001000.00000 48 D2 0.16144 -0.09133 0.000001000.00000 49 D3 -0.01660 0.02065 0.000001000.00000 50 D4 -0.01691 0.02156 0.000001000.00000 51 D5 0.05650 -0.04536 0.000001000.00000 52 D6 0.16336 -0.09397 0.000001000.00000 53 D7 -0.01255 0.01734 0.000001000.00000 54 D8 0.05295 -0.04278 0.000001000.00000 55 D9 0.15981 -0.09138 0.000001000.00000 56 D10 -0.01610 0.01992 0.000001000.00000 57 D11 0.00711 -0.00107 0.000001000.00000 58 D12 -0.00047 -0.00513 0.000001000.00000 59 D13 0.01182 0.00190 0.000001000.00000 60 D14 -0.00722 -0.00190 0.000001000.00000 61 D15 -0.01480 -0.00596 0.000001000.00000 62 D16 -0.00251 0.00107 0.000001000.00000 63 D17 0.00665 0.00607 0.000001000.00000 64 D18 -0.00093 0.00201 0.000001000.00000 65 D19 0.01136 0.00904 0.000001000.00000 66 D20 -0.05081 0.04156 0.000001000.00000 67 D21 -0.04975 0.04229 0.000001000.00000 68 D22 0.00996 -0.01733 0.000001000.00000 69 D23 0.01102 -0.01660 0.000001000.00000 70 D24 -0.16328 0.09508 0.000001000.00000 71 D25 -0.16222 0.09581 0.000001000.00000 72 D26 0.00731 -0.01500 0.000001000.00000 73 D27 -0.16336 0.09430 0.000001000.00000 74 D28 0.01078 -0.01669 0.000001000.00000 75 D29 -0.15989 0.09261 0.000001000.00000 76 D30 0.04897 -0.04024 0.000001000.00000 77 D31 0.04866 -0.03933 0.000001000.00000 78 D32 -0.00704 0.00806 0.000001000.00000 79 D33 -0.00868 0.00069 0.000001000.00000 80 D34 0.00534 0.00690 0.000001000.00000 81 D35 -0.01268 0.00255 0.000001000.00000 82 D36 -0.01431 -0.00481 0.000001000.00000 83 D37 -0.00029 0.00140 0.000001000.00000 84 D38 -0.00037 0.01037 0.000001000.00000 85 D39 -0.00200 0.00300 0.000001000.00000 86 D40 0.01202 0.00921 0.000001000.00000 87 D41 -0.05607 0.04552 0.000001000.00000 88 D42 -0.05260 0.04383 0.000001000.00000 RFO step: Lambda0=1.149818762D-06 Lambda=-7.79495362D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.09039212 RMS(Int)= 0.00478181 Iteration 2 RMS(Cart)= 0.00521413 RMS(Int)= 0.00115450 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00115447 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62076 -0.00127 0.00000 -0.00743 -0.00738 2.61338 R2 2.03168 0.00022 0.00000 -0.00131 -0.00131 2.03037 R3 2.03314 0.00014 0.00000 0.00265 0.00265 2.03578 R4 2.64298 -0.00866 0.00000 -0.01615 -0.01691 2.62607 R5 2.05056 -0.00640 0.00000 -0.01235 -0.01235 2.03821 R6 3.75864 0.01180 0.00000 0.03770 0.03812 3.79676 R7 2.03479 0.00015 0.00000 0.00140 0.00140 2.03619 R8 2.02904 0.00080 0.00000 0.00088 0.00088 2.02993 R9 2.62297 -0.00040 0.00000 0.00457 0.00583 2.62880 R10 2.03814 0.00018 0.00000 -0.00115 -0.00115 2.03698 R11 2.03140 -0.00016 0.00000 -0.00110 -0.00110 2.03030 R12 2.64228 -0.00520 0.00000 0.00234 0.00224 2.64451 R13 2.03715 -0.00039 0.00000 0.01031 0.01031 2.04746 R14 2.03435 0.00040 0.00000 -0.00399 -0.00399 2.03036 R15 2.03449 -0.00029 0.00000 0.00171 0.00171 2.03620 R16 3.75829 0.01206 0.00000 0.05645 0.05572 3.81402 A1 2.08180 -0.00095 0.00000 0.01199 0.01152 2.09331 A2 2.09263 -0.00251 0.00000 -0.03534 -0.03443 2.05820 A3 1.96610 0.00179 0.00000 0.02086 0.02057 1.98667 A4 2.11539 -0.00139 0.00000 0.00328 0.00229 2.11768 A5 2.02245 0.00353 0.00000 0.01958 0.02054 2.04299 A6 2.06447 -0.00270 0.00000 -0.01049 -0.01115 2.05332 A7 1.86021 -0.00012 0.00000 -0.03322 -0.03594 1.82427 A8 2.02220 0.00048 0.00000 -0.02086 -0.01988 2.00232 A9 2.12739 -0.00254 0.00000 0.02387 0.02334 2.15072 A10 1.75477 0.00342 0.00000 0.03634 0.03604 1.79081 A11 1.63594 -0.00155 0.00000 -0.02186 -0.01940 1.61655 A12 1.96659 0.00116 0.00000 0.01156 0.01137 1.97796 A13 1.81013 0.00491 0.00000 0.04345 0.04239 1.85253 A14 1.75110 -0.00900 0.00000 -0.12351 -0.12294 1.62816 A15 1.73903 0.00116 0.00000 0.01173 0.01122 1.75025 A16 2.00628 0.00353 0.00000 0.01663 0.01745 2.02373 A17 2.11151 -0.00353 0.00000 0.00919 0.00799 2.11950 A18 1.96973 0.00149 0.00000 0.01244 0.01103 1.98075 A19 2.10995 -0.00618 0.00000 -0.06788 -0.06842 2.04153 A20 2.03080 0.00533 0.00000 0.04754 0.04778 2.07858 A21 2.06689 0.00010 0.00000 0.02307 0.02359 2.09048 A22 2.04239 0.00363 0.00000 0.07144 0.07010 2.11249 A23 2.05146 -0.00264 0.00000 -0.04242 -0.04438 2.00708 A24 1.96676 0.00107 0.00000 0.00827 0.01121 1.97798 A25 1.82253 0.00219 0.00000 -0.02952 -0.03031 1.79222 A26 1.72614 0.00190 0.00000 0.00327 0.00515 1.73129 A27 1.65871 -0.00103 0.00000 0.03468 0.03289 1.69161 A28 1.85006 0.00248 0.00000 0.03493 0.03351 1.88357 A29 1.73931 -0.00994 0.00000 -0.17774 -0.17511 1.56420 A30 1.75028 0.00421 0.00000 0.08355 0.08530 1.83558 D1 3.02320 0.00180 0.00000 0.07248 0.07132 3.09452 D2 0.31014 0.00382 0.00000 0.04385 0.04307 0.35321 D3 -0.70711 -0.00074 0.00000 0.07470 0.07358 -0.63354 D4 2.86301 0.00128 0.00000 0.04607 0.04533 2.90834 D5 -0.96037 0.00254 0.00000 0.02739 0.02632 -0.93404 D6 -2.89566 -0.00180 0.00000 0.01456 0.01452 -2.88113 D7 0.87892 -0.00073 0.00000 -0.01312 -0.01403 0.86489 D8 1.74275 0.00196 0.00000 0.06387 0.06225 1.80500 D9 -0.19254 -0.00238 0.00000 0.05105 0.05045 -0.14209 D10 -2.70115 -0.00131 0.00000 0.02337 0.02190 -2.67925 D11 -0.18332 -0.00193 0.00000 -0.12618 -0.12555 -0.30887 D12 1.89482 0.00016 0.00000 -0.14017 -0.14027 1.75455 D13 -2.37147 -0.00042 0.00000 -0.15776 -0.15715 -2.52862 D14 1.93243 0.00013 0.00000 -0.14595 -0.14614 1.78629 D15 -2.27261 0.00222 0.00000 -0.15994 -0.16086 -2.43348 D16 -0.25572 0.00164 0.00000 -0.17753 -0.17774 -0.43346 D17 -2.36284 0.00148 0.00000 -0.13355 -0.13372 -2.49656 D18 -0.28470 0.00358 0.00000 -0.14754 -0.14844 -0.43314 D19 1.73220 0.00300 0.00000 -0.16513 -0.16532 1.56687 D20 1.15045 -0.00264 0.00000 0.02077 0.02072 1.17117 D21 -1.57698 -0.00082 0.00000 0.00692 0.00712 -1.56986 D22 -0.74304 0.00369 0.00000 0.13450 0.13466 -0.60838 D23 2.81272 0.00551 0.00000 0.12065 0.12106 2.93378 D24 3.07619 0.00072 0.00000 0.07177 0.07154 -3.13545 D25 0.34877 0.00254 0.00000 0.05792 0.05794 0.40670 D26 0.92706 -0.00486 0.00000 -0.06158 -0.06258 0.86448 D27 -2.93087 -0.00159 0.00000 -0.00665 -0.00539 -2.93626 D28 -2.63702 -0.00556 0.00000 -0.04244 -0.04352 -2.68053 D29 -0.21175 -0.00229 0.00000 0.01249 0.01367 -0.19808 D30 1.11891 -0.00160 0.00000 0.08300 0.08048 1.19939 D31 -1.59415 0.00042 0.00000 0.05437 0.05223 -1.54192 D32 -0.16169 0.00158 0.00000 -0.10121 -0.10255 -0.26424 D33 -2.28896 0.00104 0.00000 -0.11470 -0.11623 -2.40519 D34 1.98060 0.00156 0.00000 -0.09628 -0.09425 1.88634 D35 -2.31652 0.00106 0.00000 -0.10510 -0.10646 -2.42298 D36 1.83939 0.00051 0.00000 -0.11858 -0.12014 1.71925 D37 -0.17423 0.00103 0.00000 -0.10017 -0.09817 -0.27240 D38 1.97878 -0.00087 0.00000 -0.13433 -0.13599 1.84280 D39 -0.14849 -0.00142 0.00000 -0.14781 -0.14966 -0.29815 D40 -2.16211 -0.00090 0.00000 -0.12940 -0.12769 -2.28980 D41 -0.99289 0.00393 0.00000 0.09851 0.09896 -0.89393 D42 1.72622 0.00324 0.00000 0.11765 0.11803 1.84425 Item Value Threshold Converged? Maximum Force 0.012059 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.330894 0.001800 NO RMS Displacement 0.090782 0.001200 NO Predicted change in Energy=-5.003705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472206 2.677412 -0.123764 2 6 0 1.331022 1.593544 -0.137409 3 6 0 0.884428 0.321872 -0.475871 4 6 0 -0.677505 -0.005075 0.744867 5 6 0 -0.561983 0.920333 1.777064 6 6 0 -0.732753 2.268488 1.442874 7 1 0 0.831440 3.642351 0.183206 8 1 0 2.223279 1.667014 0.464089 9 1 0 -0.000115 0.652849 2.664003 10 1 0 -1.579692 2.593523 0.867174 11 1 0 -0.444662 2.967854 2.210287 12 1 0 -0.299808 2.718891 -0.873983 13 1 0 1.558556 -0.476974 -0.214310 14 1 0 0.302997 0.116965 -1.355551 15 1 0 -1.402229 0.227632 -0.018379 16 1 0 -0.565313 -1.058837 0.921823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382940 0.000000 3 C 2.417122 1.389659 0.000000 4 C 3.045011 2.714438 2.009161 0.000000 5 C 2.787475 2.775227 2.743351 1.391099 0.000000 6 C 2.018290 2.685518 3.175872 2.378940 1.399416 7 H 1.074424 2.133070 3.385671 3.986991 3.448390 8 H 2.105406 1.078574 2.117889 3.359950 3.168457 9 H 3.477583 3.241102 3.278837 2.138880 1.083469 10 H 2.280192 3.237499 3.610548 2.753473 2.159444 11 H 2.524439 3.248609 3.997892 3.322647 2.096136 12 H 1.077290 2.113896 2.703074 3.191132 3.214280 13 H 3.337440 2.084401 1.077505 2.478442 3.227185 14 H 2.846370 2.172784 1.074191 2.321213 3.347666 15 H 3.086428 3.057866 2.333876 1.077925 2.099873 16 H 4.016124 3.428291 2.441650 1.074390 2.156053 6 7 8 9 10 6 C 0.000000 7 H 2.433303 0.000000 8 H 3.171421 2.432708 0.000000 9 H 2.153649 3.972777 3.288105 0.000000 10 H 1.074423 2.716875 3.934906 3.080564 0.000000 11 H 1.077512 2.488461 3.443734 2.400568 1.797878 12 H 2.399610 1.802817 3.043493 4.108003 2.164589 13 H 3.941308 4.201851 2.344945 3.462751 4.521743 14 H 3.678723 3.882702 3.066142 4.066431 3.823397 15 H 2.597797 4.085367 3.930509 3.056454 2.532418 16 H 3.372035 4.959601 3.926325 2.506893 3.791001 11 12 13 14 15 11 H 0.000000 12 H 3.097690 0.000000 13 H 4.664589 3.755295 0.000000 14 H 4.626203 2.713909 1.797672 0.000000 15 H 3.659604 2.855479 3.049772 2.169808 0.000000 16 H 4.229531 4.191257 2.477939 2.706086 1.799836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757993 1.341569 0.290583 2 6 0 -1.330611 0.295931 -0.410325 3 6 0 -1.237330 -1.014532 0.042594 4 6 0 0.730563 -1.314690 0.314681 5 6 0 1.377244 -0.311773 -0.400244 6 6 0 1.217837 0.999914 0.060660 7 1 0 -0.806354 2.340476 -0.102142 8 1 0 -1.508831 0.450203 -1.462826 9 1 0 1.641925 -0.489812 -1.435691 10 1 0 1.373571 1.246492 1.094745 11 1 0 1.559401 1.765193 -0.616624 12 1 0 -0.773288 1.295830 1.366793 13 1 0 -1.490427 -1.763493 -0.689538 14 1 0 -1.471350 -1.307469 1.049227 15 1 0 0.668478 -1.168896 1.380894 16 1 0 0.808609 -2.347032 0.027466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5833172 3.9703123 2.4934268 Standard basis: 3-21G (6D, 7F) There are 74 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 231.4708959032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.594668650 A.U. after 15 cycles Convg = 0.3115D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007815743 0.002810104 -0.004763526 2 6 0.001215848 0.004900327 -0.008989146 3 6 0.012924942 -0.005582598 0.005503726 4 6 -0.008456874 -0.003422484 0.007040675 5 6 -0.004791131 0.000758465 -0.011781831 6 6 -0.001686994 -0.002032930 0.020325500 7 1 0.001833228 0.000151123 -0.001070493 8 1 -0.003649113 -0.001817974 0.002105420 9 1 -0.000816955 0.003404710 -0.006649737 10 1 -0.001001230 -0.004763976 0.000076428 11 1 -0.001567566 0.004132454 -0.002931528 12 1 -0.000873051 -0.000846507 0.002600712 13 1 -0.000719251 -0.002178133 -0.005125809 14 1 -0.001443801 0.005952355 0.000260080 15 1 0.000439316 -0.001390259 0.000945227 16 1 0.000776889 -0.000074677 0.002454303 ------------------------------------------------------------------- Cartesian Forces: Max 0.020325500 RMS 0.005328064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010082786 RMS 0.002659129 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20773 -0.00093 0.01024 0.01758 0.01888 Eigenvalues --- 0.02188 0.02327 0.02595 0.02693 0.02842 Eigenvalues --- 0.02924 0.03397 0.04993 0.05349 0.05544 Eigenvalues --- 0.05626 0.06179 0.06302 0.06756 0.06816 Eigenvalues --- 0.07398 0.08213 0.09416 0.11727 0.14197 Eigenvalues --- 0.15528 0.17918 0.27764 0.33196 0.33352 Eigenvalues --- 0.35357 0.35502 0.35538 0.35803 0.36054 Eigenvalues --- 0.36072 0.36224 0.36227 0.38748 0.40496 Eigenvalues --- 0.44181 0.641081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.57197 -0.56953 0.23522 -0.23489 -0.23248 R4 D25 D24 A13 D6 1 0.23054 0.09691 0.09647 0.09580 -0.09402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05765 -0.23248 0.00141 -0.20773 2 R2 0.00426 0.00202 -0.00014 -0.00093 3 R3 0.00341 0.00393 0.00215 0.01024 4 R4 -0.06163 0.23054 -0.00484 0.01758 5 R5 -0.00002 0.00012 -0.00084 0.01888 6 R6 0.58120 -0.56953 -0.00007 0.02188 7 R7 -0.00433 -0.00202 -0.00336 0.02327 8 R8 -0.00348 -0.00367 -0.00088 0.02595 9 R9 -0.05883 0.23522 0.00103 0.02693 10 R10 -0.00348 -0.00370 0.00110 0.02842 11 R11 -0.00433 -0.00214 -0.00227 0.02924 12 R12 0.06207 -0.23489 -0.00400 0.03397 13 R13 -0.00001 -0.00002 -0.00002 0.04993 14 R14 0.00341 0.00383 0.00061 0.05349 15 R15 0.00427 0.00221 0.00018 0.05544 16 R16 -0.58258 0.57197 0.00167 0.05626 17 A1 -0.04850 0.03630 -0.00156 0.06179 18 A2 -0.02243 0.02811 -0.00263 0.06302 19 A3 -0.02222 -0.00270 0.00016 0.06756 20 A4 0.01508 -0.01482 -0.00016 0.06816 21 A5 -0.01743 0.01610 0.00603 0.07398 22 A6 0.00218 -0.00147 -0.01004 0.08213 23 A7 -0.10619 0.07885 -0.00329 0.09416 24 A8 0.04256 -0.03266 0.00041 0.11727 25 A9 0.03055 -0.03272 0.00378 0.14197 26 A10 -0.05008 0.01162 0.00013 0.15528 27 A11 -0.00595 0.01583 0.00521 0.17918 28 A12 0.02117 0.00324 0.00049 0.27764 29 A13 -0.10980 0.09580 -0.00063 0.33196 30 A14 -0.00831 0.01593 0.00268 0.33352 31 A15 -0.04499 0.00150 0.00039 0.35357 32 A16 0.01996 -0.03133 -0.00011 0.35502 33 A17 0.05642 -0.03902 -0.00013 0.35538 34 A18 0.02156 0.00320 -0.00220 0.35803 35 A19 -0.01555 0.01397 0.00023 0.36054 36 A20 0.01661 -0.00823 0.00057 0.36072 37 A21 -0.00113 -0.00546 -0.00138 0.36224 38 A22 -0.02935 0.03767 -0.00012 0.36227 39 A23 -0.05243 0.03446 -0.00324 0.38748 40 A24 -0.02283 -0.00061 -0.00154 0.40496 41 A25 0.10863 -0.08611 0.00521 0.44181 42 A26 0.04832 -0.00681 0.01729 0.64108 43 A27 0.00595 -0.01557 0.000001000.00000 44 A28 0.10678 -0.08504 0.000001000.00000 45 A29 0.00856 -0.02109 0.000001000.00000 46 A30 0.04828 -0.00526 0.000001000.00000 47 D1 0.16255 -0.09226 0.000001000.00000 48 D2 0.16284 -0.09170 0.000001000.00000 49 D3 -0.01514 0.01981 0.000001000.00000 50 D4 -0.01485 0.02037 0.000001000.00000 51 D5 0.06187 -0.04808 0.000001000.00000 52 D6 0.16547 -0.09402 0.000001000.00000 53 D7 -0.01070 0.01605 0.000001000.00000 54 D8 0.05730 -0.04482 0.000001000.00000 55 D9 0.16090 -0.09076 0.000001000.00000 56 D10 -0.01527 0.01932 0.000001000.00000 57 D11 0.01010 -0.00458 0.000001000.00000 58 D12 0.00414 -0.01107 0.000001000.00000 59 D13 0.01782 -0.00397 0.000001000.00000 60 D14 -0.00743 -0.00370 0.000001000.00000 61 D15 -0.01339 -0.01019 0.000001000.00000 62 D16 0.00029 -0.00308 0.000001000.00000 63 D17 0.00526 0.00566 0.000001000.00000 64 D18 -0.00070 -0.00082 0.000001000.00000 65 D19 0.01298 0.00628 0.000001000.00000 66 D20 -0.04964 0.04139 0.000001000.00000 67 D21 -0.04904 0.04183 0.000001000.00000 68 D22 0.01357 -0.01847 0.000001000.00000 69 D23 0.01418 -0.01803 0.000001000.00000 70 D24 -0.16255 0.09647 0.000001000.00000 71 D25 -0.16194 0.09691 0.000001000.00000 72 D26 0.01113 -0.01849 0.000001000.00000 73 D27 -0.16115 0.09288 0.000001000.00000 74 D28 0.01474 -0.01955 0.000001000.00000 75 D29 -0.15754 0.09182 0.000001000.00000 76 D30 0.04971 -0.04067 0.000001000.00000 77 D31 0.05000 -0.04011 0.000001000.00000 78 D32 -0.01473 0.01237 0.000001000.00000 79 D33 -0.00789 -0.00295 0.000001000.00000 80 D34 0.00787 0.00449 0.000001000.00000 81 D35 -0.01801 0.00538 0.000001000.00000 82 D36 -0.01117 -0.00995 0.000001000.00000 83 D37 0.00460 -0.00251 0.000001000.00000 84 D38 -0.00667 0.01332 0.000001000.00000 85 D39 0.00017 -0.00200 0.000001000.00000 86 D40 0.01593 0.00544 0.000001000.00000 87 D41 -0.05850 0.04845 0.000001000.00000 88 D42 -0.05488 0.04738 0.000001000.00000 RFO step: Lambda0=9.611356236D-06 Lambda=-5.16840070D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.09383022 RMS(Int)= 0.00535540 Iteration 2 RMS(Cart)= 0.00580807 RMS(Int)= 0.00157053 Iteration 3 RMS(Cart)= 0.00002047 RMS(Int)= 0.00157043 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 -0.00044 0.00000 0.02109 0.02031 2.63369 R2 2.03037 0.00044 0.00000 -0.00100 -0.00100 2.02937 R3 2.03578 -0.00122 0.00000 -0.00245 -0.00245 2.03334 R4 2.62607 0.00162 0.00000 0.01875 0.01801 2.64409 R5 2.03821 -0.00197 0.00000 -0.00803 -0.00803 2.03018 R6 3.79676 0.00929 0.00000 0.11835 0.11838 3.91515 R7 2.03619 -0.00008 0.00000 -0.00071 -0.00071 2.03548 R8 2.02993 -0.00057 0.00000 -0.00120 -0.00120 2.02873 R9 2.62880 -0.00340 0.00000 -0.02759 -0.02706 2.60174 R10 2.03698 -0.00126 0.00000 -0.00329 -0.00329 2.03369 R11 2.03030 0.00056 0.00000 -0.00290 -0.00290 2.02741 R12 2.64451 -0.00375 0.00000 -0.03267 -0.03179 2.61272 R13 2.04746 -0.00671 0.00000 -0.02305 -0.02305 2.02441 R14 2.03036 -0.00069 0.00000 -0.00292 -0.00292 2.02744 R15 2.03620 0.00018 0.00000 -0.00352 -0.00352 2.03268 R16 3.81402 0.01008 0.00000 0.09302 0.09308 3.90709 A1 2.09331 -0.00065 0.00000 0.02786 0.02801 2.12132 A2 2.05820 0.00029 0.00000 -0.05664 -0.05569 2.00251 A3 1.98667 0.00046 0.00000 0.01333 0.01285 1.99952 A4 2.11768 0.00284 0.00000 -0.03496 -0.03600 2.08169 A5 2.04299 -0.00102 0.00000 0.00188 0.00163 2.04462 A6 2.05332 -0.00235 0.00000 0.01858 0.01849 2.07181 A7 1.82427 0.00014 0.00000 0.01172 0.00882 1.83308 A8 2.00232 0.00144 0.00000 0.01444 0.01262 2.01494 A9 2.15072 -0.00263 0.00000 -0.06586 -0.06534 2.08539 A10 1.79081 0.00216 0.00000 0.04865 0.04993 1.84074 A11 1.61655 -0.00083 0.00000 0.02244 0.02287 1.63942 A12 1.97796 0.00034 0.00000 0.00394 0.00191 1.97987 A13 1.85253 -0.00301 0.00000 -0.10210 -0.10194 1.75059 A14 1.62816 0.00232 0.00000 0.05613 0.05624 1.68440 A15 1.75025 0.00078 0.00000 -0.04139 -0.04058 1.70967 A16 2.02373 -0.00119 0.00000 0.00071 0.00035 2.02408 A17 2.11950 0.00113 0.00000 0.04025 0.03564 2.15514 A18 1.98075 0.00013 0.00000 0.01535 0.01502 1.99577 A19 2.04153 0.00831 0.00000 0.07676 0.07419 2.11572 A20 2.07858 -0.00298 0.00000 -0.03607 -0.03526 2.04332 A21 2.09048 -0.00505 0.00000 -0.02443 -0.02377 2.06671 A22 2.11249 -0.00415 0.00000 0.00099 0.00014 2.11263 A23 2.00708 0.00544 0.00000 0.07370 0.06876 2.07584 A24 1.97798 -0.00057 0.00000 -0.00484 -0.00567 1.97231 A25 1.79222 0.00036 0.00000 0.01391 0.00953 1.80175 A26 1.73129 0.00163 0.00000 -0.00316 -0.00146 1.72983 A27 1.69161 -0.00222 0.00000 0.01651 0.01780 1.70941 A28 1.88357 -0.00360 0.00000 -0.09396 -0.09529 1.78829 A29 1.56420 0.00334 0.00000 0.04623 0.04794 1.61214 A30 1.83558 -0.00146 0.00000 -0.06638 -0.06385 1.77173 D1 3.09452 -0.00004 0.00000 0.06450 0.06327 -3.12540 D2 0.35321 0.00200 0.00000 0.09988 0.09950 0.45271 D3 -0.63354 0.00030 0.00000 0.03998 0.04008 -0.59346 D4 2.90834 0.00234 0.00000 0.07536 0.07631 2.98465 D5 -0.93404 0.00269 0.00000 0.08576 0.08813 -0.84591 D6 -2.88113 -0.00064 0.00000 0.01406 0.01600 -2.86513 D7 0.86489 0.00064 0.00000 0.09524 0.09552 0.96041 D8 1.80500 0.00094 0.00000 0.04643 0.04738 1.85238 D9 -0.14209 -0.00239 0.00000 -0.02527 -0.02475 -0.16684 D10 -2.67925 -0.00111 0.00000 0.05590 0.05477 -2.62448 D11 -0.30887 0.00056 0.00000 -0.11355 -0.11018 -0.41905 D12 1.75455 -0.00055 0.00000 -0.11515 -0.11496 1.63959 D13 -2.52862 0.00022 0.00000 -0.09276 -0.09419 -2.62282 D14 1.78629 0.00314 0.00000 -0.07189 -0.06896 1.71733 D15 -2.43348 0.00204 0.00000 -0.07348 -0.07374 -2.50722 D16 -0.43346 0.00281 0.00000 -0.05109 -0.05297 -0.48644 D17 -2.49656 0.00360 0.00000 -0.05438 -0.05102 -2.54758 D18 -0.43314 0.00250 0.00000 -0.05597 -0.05580 -0.48894 D19 1.56687 0.00327 0.00000 -0.03359 -0.03503 1.53184 D20 1.17117 0.00116 0.00000 0.15917 0.15930 1.33046 D21 -1.56986 0.00155 0.00000 0.12169 0.12205 -1.44781 D22 -0.60838 0.00058 0.00000 0.14962 0.14962 -0.45876 D23 2.93378 0.00096 0.00000 0.11213 0.11238 3.04615 D24 -3.13545 0.00046 0.00000 0.04772 0.04660 -3.08885 D25 0.40670 0.00085 0.00000 0.01024 0.00935 0.41606 D26 0.86448 -0.00084 0.00000 -0.04583 -0.04688 0.81759 D27 -2.93626 0.00029 0.00000 0.06312 0.06510 -2.87115 D28 -2.68053 -0.00071 0.00000 -0.01065 -0.01149 -2.69203 D29 -0.19808 0.00042 0.00000 0.09830 0.10050 -0.09759 D30 1.19939 -0.00202 0.00000 0.04689 0.04574 1.24513 D31 -1.54192 0.00002 0.00000 0.08226 0.08198 -1.45994 D32 -0.26424 -0.00201 0.00000 -0.13694 -0.13966 -0.40390 D33 -2.40519 0.00187 0.00000 -0.13682 -0.13726 -2.54245 D34 1.88634 0.00165 0.00000 -0.13780 -0.13623 1.75011 D35 -2.42298 -0.00205 0.00000 -0.17067 -0.17288 -2.59587 D36 1.71925 0.00183 0.00000 -0.17054 -0.17049 1.54877 D37 -0.27240 0.00161 0.00000 -0.17152 -0.16946 -0.44186 D38 1.84280 -0.00235 0.00000 -0.18771 -0.19022 1.65258 D39 -0.29815 0.00154 0.00000 -0.18759 -0.18783 -0.48598 D40 -2.28980 0.00132 0.00000 -0.18857 -0.18680 -2.47660 D41 -0.89393 -0.00075 0.00000 -0.04067 -0.04273 -0.93665 D42 1.84425 -0.00062 0.00000 -0.00548 -0.00734 1.83691 Item Value Threshold Converged? Maximum Force 0.010083 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.325978 0.001800 NO RMS Displacement 0.095062 0.001200 NO Predicted change in Energy=-3.108029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438804 2.644121 -0.142487 2 6 0 1.363245 1.601531 -0.114433 3 6 0 0.940153 0.303599 -0.421190 4 6 0 -0.769689 0.013948 0.712353 5 6 0 -0.552492 0.923891 1.722477 6 6 0 -0.737082 2.278827 1.518415 7 1 0 0.726723 3.656171 0.072232 8 1 0 2.226169 1.728259 0.512841 9 1 0 0.072568 0.611168 2.534343 10 1 0 -1.618096 2.650055 1.031522 11 1 0 -0.325678 2.973061 2.229615 12 1 0 -0.327447 2.546391 -0.891536 13 1 0 1.614699 -0.484048 -0.129976 14 1 0 0.442649 0.116623 -1.353957 15 1 0 -1.471517 0.311630 -0.047248 16 1 0 -0.683140 -1.047384 0.843147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.409786 1.399190 0.000000 4 C 3.018115 2.784494 2.071806 0.000000 5 C 2.723958 2.739249 2.684783 1.376780 0.000000 6 C 2.067545 2.745232 3.236775 2.404262 1.382593 7 H 1.073894 2.159063 3.395402 3.989335 3.438757 8 H 2.112565 1.074323 2.134457 3.457432 3.135472 9 H 3.381190 3.108486 3.095558 2.094210 1.071271 10 H 2.368368 3.361698 3.763093 2.787602 2.143029 11 H 2.513862 3.198143 3.969272 3.354934 2.123142 12 H 1.075996 2.086886 2.618808 3.030068 3.084837 13 H 3.341904 2.100740 1.077128 2.577368 3.179716 14 H 2.802842 2.142165 1.073558 2.397904 3.332632 15 H 3.016439 3.115162 2.440502 1.076183 2.086000 16 H 3.982140 3.481581 2.461460 1.072858 2.162457 6 7 8 9 10 6 C 0.000000 7 H 2.476136 0.000000 8 H 3.177288 2.481798 0.000000 9 H 2.113937 3.970133 3.157904 0.000000 10 H 1.072875 2.725928 3.987118 3.045304 0.000000 11 H 1.075649 2.495694 3.317946 2.414539 1.791676 12 H 2.459117 1.808794 3.026974 3.954966 2.318334 13 H 3.985165 4.239198 2.383571 3.267455 4.650015 14 H 3.783836 3.826633 3.043559 3.937057 4.044189 15 H 2.619266 4.004059 3.999177 3.023001 2.579431 16 H 3.394492 4.970459 4.034523 2.486370 3.818467 11 12 13 14 15 11 H 0.000000 12 H 3.150180 0.000000 13 H 4.613495 3.679058 0.000000 14 H 4.646672 2.590494 1.797953 0.000000 15 H 3.685141 2.648750 3.188209 2.325843 0.000000 16 H 4.267793 4.006353 2.558199 2.729392 1.805896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557873 -1.390361 0.370861 2 6 0 1.302585 -0.494931 -0.394633 3 6 0 1.370010 0.847144 -0.004732 4 6 0 -0.593042 1.399676 0.360663 5 6 0 -1.256955 0.480560 -0.420342 6 6 0 -1.395343 -0.834924 -0.017954 7 1 0 0.493206 -2.430962 0.113538 8 1 0 1.449090 -0.739330 -1.430478 9 1 0 -1.357361 0.708143 -1.462333 10 1 0 -1.709910 -1.078573 0.978411 11 1 0 -1.688065 -1.573076 -0.743534 12 1 0 0.561639 -1.190417 1.428110 13 1 0 1.725383 1.530551 -0.757640 14 1 0 1.701488 1.093468 0.986213 15 1 0 -0.581509 1.198931 1.417895 16 1 0 -0.504734 2.438281 0.106644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709865 3.9120754 2.4952129 Standard basis: 3-21G (6D, 7F) There are 74 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 231.0136150280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.592513325 A.U. after 15 cycles Convg = 0.4001D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014801590 -0.005301847 -0.010133414 2 6 -0.010643971 0.006675218 -0.002330403 3 6 0.014361768 0.007623510 -0.001436267 4 6 -0.000850414 0.000755816 -0.004593757 5 6 -0.011162175 -0.006178093 0.010769302 6 6 0.004089127 0.004324267 -0.002222044 7 1 0.002057647 -0.000534718 0.000774338 8 1 0.000204111 -0.001982031 0.002343651 9 1 0.004052965 0.000591499 0.002054942 10 1 -0.000245339 -0.002562322 -0.004982942 11 1 -0.002625716 -0.002010477 0.003223527 12 1 -0.005671618 0.003175992 0.003912358 13 1 -0.002317309 -0.002894794 -0.001980258 14 1 -0.007515967 0.000802857 0.002258668 15 1 0.000510675 -0.002963958 -0.002607391 16 1 0.000954625 0.000479081 0.004949689 ------------------------------------------------------------------- Cartesian Forces: Max 0.014801590 RMS 0.005378235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009192754 RMS 0.002716784 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20766 0.00177 0.01063 0.01666 0.01893 Eigenvalues --- 0.02199 0.02459 0.02629 0.02720 0.02857 Eigenvalues --- 0.02951 0.04123 0.05100 0.05401 0.05573 Eigenvalues --- 0.05672 0.06204 0.06457 0.06774 0.06850 Eigenvalues --- 0.07618 0.08600 0.09472 0.11767 0.14371 Eigenvalues --- 0.16192 0.18079 0.27840 0.33287 0.33468 Eigenvalues --- 0.35358 0.35503 0.35537 0.35817 0.36054 Eigenvalues --- 0.36073 0.36228 0.36247 0.38693 0.40506 Eigenvalues --- 0.44166 0.646861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.57099 -0.56546 0.23568 -0.23544 -0.23315 R4 D24 D25 D27 D29 1 0.23065 0.10106 0.09991 0.09779 0.09775 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05991 -0.23315 0.00172 -0.20766 2 R2 0.00428 0.00199 0.00316 0.00177 3 R3 0.00343 0.00388 0.00082 0.01063 4 R4 -0.06319 0.23065 -0.00310 0.01666 5 R5 -0.00001 -0.00018 0.00021 0.01893 6 R6 0.57960 -0.56546 -0.00057 0.02199 7 R7 -0.00431 -0.00201 0.00148 0.02459 8 R8 -0.00346 -0.00379 0.00025 0.02629 9 R9 -0.05755 0.23568 -0.00030 0.02720 10 R10 -0.00346 -0.00375 0.00121 0.02857 11 R11 -0.00431 -0.00220 0.00034 0.02951 12 R12 0.06202 -0.23544 0.00746 0.04123 13 R13 -0.00001 -0.00049 0.00379 0.05100 14 R14 0.00343 0.00373 -0.00522 0.05401 15 R15 0.00429 0.00213 0.00179 0.05573 16 R16 -0.58092 0.57099 -0.00067 0.05672 17 A1 -0.05436 0.04059 0.00096 0.06204 18 A2 -0.02058 0.02655 0.00479 0.06457 19 A3 -0.02395 -0.00159 0.00105 0.06774 20 A4 0.02347 -0.02323 0.00195 0.06850 21 A5 -0.02070 0.01927 -0.00424 0.07618 22 A6 -0.00257 0.00301 0.00613 0.08600 23 A7 -0.10621 0.07917 0.00018 0.09472 24 A8 0.04923 -0.03625 -0.00133 0.11767 25 A9 0.03441 -0.03697 0.00494 0.14371 26 A10 -0.04860 0.01098 0.01162 0.16192 27 A11 -0.01093 0.02097 -0.00475 0.18079 28 A12 0.02635 -0.00044 -0.00219 0.27840 29 A13 -0.10623 0.09403 0.00232 0.33287 30 A14 -0.00951 0.01761 0.00687 0.33468 31 A15 -0.04378 -0.00227 0.00051 0.35358 32 A16 0.01528 -0.02790 0.00023 0.35503 33 A17 0.04545 -0.03274 -0.00038 0.35537 34 A18 0.01924 0.00637 0.00132 0.35817 35 A19 -0.02431 0.02353 -0.00073 0.36054 36 A20 0.02298 -0.01452 -0.00111 0.36073 37 A21 0.00109 -0.00797 -0.00004 0.36228 38 A22 -0.02819 0.03633 0.00266 0.36247 39 A23 -0.03675 0.02624 0.00840 0.38693 40 A24 -0.01911 -0.00477 -0.00311 0.40506 41 A25 0.11004 -0.09045 -0.00165 0.44166 42 A26 0.04699 -0.00398 0.01007 0.64686 43 A27 0.00813 -0.01661 0.000001000.00000 44 A28 0.10348 -0.08360 0.000001000.00000 45 A29 0.01011 -0.02148 0.000001000.00000 46 A30 0.04474 -0.00343 0.000001000.00000 47 D1 0.16217 -0.09237 0.000001000.00000 48 D2 0.16258 -0.09104 0.000001000.00000 49 D3 -0.01414 0.01868 0.000001000.00000 50 D4 -0.01373 0.02001 0.000001000.00000 51 D5 0.06024 -0.04684 0.000001000.00000 52 D6 0.16372 -0.09324 0.000001000.00000 53 D7 -0.00752 0.01465 0.000001000.00000 54 D8 0.05546 -0.04428 0.000001000.00000 55 D9 0.15893 -0.09068 0.000001000.00000 56 D10 -0.01231 0.01721 0.000001000.00000 57 D11 0.01696 -0.01059 0.000001000.00000 58 D12 0.00637 -0.01374 0.000001000.00000 59 D13 0.01565 -0.00393 0.000001000.00000 60 D14 -0.00337 -0.00738 0.000001000.00000 61 D15 -0.01397 -0.01053 0.000001000.00000 62 D16 -0.00468 -0.00072 0.000001000.00000 63 D17 0.01065 0.00157 0.000001000.00000 64 D18 0.00005 -0.00158 0.000001000.00000 65 D19 0.00934 0.00823 0.000001000.00000 66 D20 -0.04988 0.04655 0.000001000.00000 67 D21 -0.04980 0.04541 0.000001000.00000 68 D22 0.01386 -0.01620 0.000001000.00000 69 D23 0.01394 -0.01735 0.000001000.00000 70 D24 -0.16658 0.10106 0.000001000.00000 71 D25 -0.16650 0.09991 0.000001000.00000 72 D26 0.01026 -0.01965 0.000001000.00000 73 D27 -0.16851 0.09779 0.000001000.00000 74 D28 0.01448 -0.01969 0.000001000.00000 75 D29 -0.16429 0.09775 0.000001000.00000 76 D30 0.04735 -0.03983 0.000001000.00000 77 D31 0.04776 -0.03851 0.000001000.00000 78 D32 -0.01779 0.01329 0.000001000.00000 79 D33 -0.01101 -0.00247 0.000001000.00000 80 D34 0.00013 0.00809 0.000001000.00000 81 D35 -0.01772 0.00370 0.000001000.00000 82 D36 -0.01094 -0.01206 0.000001000.00000 83 D37 0.00020 -0.00150 0.000001000.00000 84 D38 -0.00594 0.01043 0.000001000.00000 85 D39 0.00085 -0.00533 0.000001000.00000 86 D40 0.01198 0.00523 0.000001000.00000 87 D41 -0.06012 0.04882 0.000001000.00000 88 D42 -0.05590 0.04878 0.000001000.00000 RFO step: Lambda0=1.425409537D-05 Lambda=-6.42728373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05855842 RMS(Int)= 0.00175258 Iteration 2 RMS(Cart)= 0.00202538 RMS(Int)= 0.00048200 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00048199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 -0.00919 0.00000 -0.01771 -0.01793 2.61577 R2 2.02937 0.00020 0.00000 0.00070 0.00070 2.03007 R3 2.03334 0.00103 0.00000 0.00081 0.00081 2.03415 R4 2.64409 -0.00207 0.00000 -0.00876 -0.00901 2.63508 R5 2.03018 0.00130 0.00000 0.00843 0.00843 2.03860 R6 3.91515 0.00347 0.00000 -0.04344 -0.04340 3.87175 R7 2.03548 0.00013 0.00000 -0.00114 -0.00114 2.03434 R8 2.02873 0.00138 0.00000 0.00222 0.00222 2.03095 R9 2.60174 0.00136 0.00000 0.01377 0.01400 2.61573 R10 2.03369 0.00069 0.00000 0.00059 0.00059 2.03428 R11 2.02741 0.00021 0.00000 0.00247 0.00247 2.02987 R12 2.61272 0.00318 0.00000 0.02139 0.02163 2.63435 R13 2.02441 0.00375 0.00000 0.01125 0.01125 2.03566 R14 2.02744 0.00158 0.00000 0.00298 0.00298 2.03042 R15 2.03268 -0.00017 0.00000 0.00089 0.00089 2.03358 R16 3.90709 0.00573 0.00000 -0.03908 -0.03912 3.86797 A1 2.12132 -0.00073 0.00000 -0.00897 -0.00888 2.11245 A2 2.00251 0.00292 0.00000 0.03875 0.03865 2.04116 A3 1.99952 -0.00033 0.00000 -0.00830 -0.00872 1.99080 A4 2.08169 0.00170 0.00000 0.01204 0.01113 2.09282 A5 2.04462 0.00131 0.00000 0.00289 0.00323 2.04785 A6 2.07181 -0.00304 0.00000 -0.01631 -0.01592 2.05589 A7 1.83308 0.00248 0.00000 0.00243 0.00134 1.83443 A8 2.01494 0.00156 0.00000 0.01922 0.01904 2.03398 A9 2.08539 0.00087 0.00000 0.01762 0.01748 2.10287 A10 1.84074 -0.00173 0.00000 -0.03357 -0.03283 1.80791 A11 1.63942 -0.00545 0.00000 -0.02801 -0.02780 1.61162 A12 1.97987 0.00042 0.00000 0.00049 -0.00080 1.97907 A13 1.75059 0.00156 0.00000 0.04300 0.04285 1.79344 A14 1.68440 -0.00477 0.00000 -0.01513 -0.01532 1.66908 A15 1.70967 0.00379 0.00000 0.01831 0.01908 1.72875 A16 2.02408 0.00263 0.00000 0.00573 0.00547 2.02955 A17 2.15514 -0.00356 0.00000 -0.02659 -0.02739 2.12775 A18 1.99577 0.00049 0.00000 -0.00290 -0.00313 1.99264 A19 2.11572 -0.00335 0.00000 -0.03975 -0.04072 2.07500 A20 2.04332 0.00320 0.00000 0.01795 0.01735 2.06068 A21 2.06671 -0.00098 0.00000 0.00171 0.00119 2.06789 A22 2.11263 0.00071 0.00000 -0.01747 -0.01788 2.09475 A23 2.07584 -0.00383 0.00000 -0.02412 -0.02520 2.05064 A24 1.97231 0.00206 0.00000 0.01004 0.00942 1.98173 A25 1.80175 0.00063 0.00000 -0.00175 -0.00315 1.79860 A26 1.72983 0.00180 0.00000 0.00835 0.00912 1.73895 A27 1.70941 -0.00600 0.00000 -0.04600 -0.04536 1.66405 A28 1.78829 0.00368 0.00000 0.04812 0.04742 1.83570 A29 1.61214 -0.00443 0.00000 -0.00837 -0.00753 1.60461 A30 1.77173 0.00291 0.00000 0.02022 0.02086 1.79259 D1 -3.12540 -0.00102 0.00000 -0.01729 -0.01785 3.13993 D2 0.45271 -0.00015 0.00000 -0.00981 -0.00999 0.44271 D3 -0.59346 0.00214 0.00000 0.01768 0.01785 -0.57561 D4 2.98465 0.00300 0.00000 0.02516 0.02571 3.01036 D5 -0.84591 0.00032 0.00000 -0.06285 -0.06224 -0.90815 D6 -2.86513 -0.00002 0.00000 -0.03341 -0.03272 -2.89785 D7 0.96041 -0.00437 0.00000 -0.08821 -0.08829 0.87213 D8 1.85238 0.00055 0.00000 -0.06553 -0.06531 1.78706 D9 -0.16684 0.00021 0.00000 -0.03609 -0.03579 -0.20263 D10 -2.62448 -0.00414 0.00000 -0.09089 -0.09136 -2.71584 D11 -0.41905 -0.00115 0.00000 0.07078 0.07127 -0.34778 D12 1.63959 0.00067 0.00000 0.08242 0.08244 1.72203 D13 -2.62282 0.00090 0.00000 0.07981 0.07952 -2.54330 D14 1.71733 0.00103 0.00000 0.07750 0.07771 1.79504 D15 -2.50722 0.00285 0.00000 0.08914 0.08888 -2.41833 D16 -0.48644 0.00308 0.00000 0.08654 0.08596 -0.40048 D17 -2.54758 -0.00074 0.00000 0.06148 0.06220 -2.48538 D18 -0.48894 0.00108 0.00000 0.07312 0.07337 -0.41557 D19 1.53184 0.00131 0.00000 0.07051 0.07045 1.60229 D20 1.33046 -0.00681 0.00000 -0.07903 -0.07918 1.25129 D21 -1.44781 -0.00322 0.00000 -0.01876 -0.01855 -1.46636 D22 -0.45876 -0.00294 0.00000 -0.08649 -0.08670 -0.54545 D23 3.04615 0.00066 0.00000 -0.02622 -0.02607 3.02008 D24 -3.08885 -0.00226 0.00000 -0.03423 -0.03491 -3.12377 D25 0.41606 0.00133 0.00000 0.02603 0.02571 0.44177 D26 0.81759 0.00054 0.00000 0.01529 0.01464 0.83223 D27 -2.87115 -0.00106 0.00000 -0.04664 -0.04620 -2.91735 D28 -2.69203 -0.00227 0.00000 -0.04265 -0.04304 -2.73507 D29 -0.09759 -0.00387 0.00000 -0.10458 -0.10387 -0.20146 D30 1.24513 -0.00341 0.00000 -0.02235 -0.02290 1.22223 D31 -1.45994 -0.00255 0.00000 -0.01487 -0.01505 -1.47499 D32 -0.40390 0.00195 0.00000 0.08632 0.08601 -0.31788 D33 -2.54245 0.00179 0.00000 0.09779 0.09769 -2.44476 D34 1.75011 0.00034 0.00000 0.08673 0.08698 1.83709 D35 -2.59587 0.00178 0.00000 0.09337 0.09318 -2.50269 D36 1.54877 0.00162 0.00000 0.10484 0.10485 1.65362 D37 -0.44186 0.00018 0.00000 0.09378 0.09414 -0.34772 D38 1.65258 0.00320 0.00000 0.11149 0.11121 1.76379 D39 -0.48598 0.00304 0.00000 0.12296 0.12288 -0.36309 D40 -2.47660 0.00159 0.00000 0.11189 0.11217 -2.36443 D41 -0.93665 0.00329 0.00000 -0.00010 -0.00043 -0.93708 D42 1.83691 0.00048 0.00000 -0.05804 -0.05810 1.77881 Item Value Threshold Converged? Maximum Force 0.009193 0.000450 NO RMS Force 0.002717 0.000300 NO Maximum Displacement 0.193117 0.001800 NO RMS Displacement 0.058279 0.001200 NO Predicted change in Energy=-3.960261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474676 2.662804 -0.130537 2 6 0 1.359081 1.598083 -0.115741 3 6 0 0.914046 0.319814 -0.450988 4 6 0 -0.727070 -0.001684 0.732700 5 6 0 -0.556348 0.922063 1.749320 6 6 0 -0.742735 2.274741 1.468486 7 1 0 0.797710 3.654718 0.125979 8 1 0 2.219621 1.677885 0.529918 9 1 0 0.075730 0.651944 2.578732 10 1 0 -1.614587 2.596666 0.929329 11 1 0 -0.404022 2.985653 2.201913 12 1 0 -0.311886 2.633475 -0.864806 13 1 0 1.568827 -0.497897 -0.202959 14 1 0 0.350884 0.157364 -1.351825 15 1 0 -1.452494 0.248842 -0.022176 16 1 0 -0.611565 -1.056626 0.898775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384204 0.000000 3 C 2.405273 1.394424 0.000000 4 C 3.047765 2.762451 2.048839 0.000000 5 C 2.761711 2.757594 2.714059 1.384186 0.000000 6 C 2.046841 2.717586 3.201725 2.392434 1.394039 7 H 1.074264 2.145533 3.386445 4.007785 3.454867 8 H 2.109762 1.078783 2.123926 3.397803 3.124773 9 H 3.397478 3.130872 3.161058 2.116496 1.077225 10 H 2.343654 3.306364 3.671964 2.752776 2.143956 11 H 2.513298 3.225741 3.985208 3.344717 2.118123 12 H 1.076426 2.103632 2.650884 3.109416 3.134062 13 H 3.345511 2.108254 1.076526 2.528405 3.216217 14 H 2.790000 2.149427 1.074732 2.352132 3.320381 15 H 3.090784 3.119962 2.406124 1.076495 2.096307 16 H 4.009185 3.458348 2.458442 1.074162 2.154458 6 7 8 9 10 6 C 0.000000 7 H 2.465691 0.000000 8 H 3.164285 2.468372 0.000000 9 H 2.129789 3.943844 3.137907 0.000000 10 H 1.074454 2.753910 3.962932 3.059354 0.000000 11 H 1.076122 2.490243 3.374807 2.412127 1.798958 12 H 2.399703 1.804382 3.044164 3.991826 2.217500 13 H 3.978011 4.236394 2.386351 3.359953 4.581760 14 H 3.692349 3.822962 3.056979 3.971095 3.875169 15 H 2.613446 4.084772 3.978869 3.043466 2.538487 16 H 3.382275 4.977954 3.953381 2.492758 3.788605 11 12 13 14 15 11 H 0.000000 12 H 3.088249 0.000000 13 H 4.670189 3.712226 0.000000 14 H 4.604145 2.609134 1.797956 0.000000 15 H 3.679131 2.774435 3.117481 2.242434 0.000000 16 H 4.252207 4.100838 2.506014 2.732266 1.805425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729920 1.339334 0.325804 2 6 0 -1.340086 0.334811 -0.405395 3 6 0 -1.261568 -0.987678 0.029662 4 6 0 0.735401 -1.333058 0.330609 5 6 0 1.334503 -0.336511 -0.420351 6 6 0 1.263446 0.980912 0.029861 7 1 0 -0.777710 2.363941 0.006523 8 1 0 -1.488322 0.509616 -1.459550 9 1 0 1.478422 -0.512490 -1.473315 10 1 0 1.494324 1.212416 1.053362 11 1 0 1.543701 1.757554 -0.660300 12 1 0 -0.696801 1.213649 1.394354 13 1 0 -1.544998 -1.745329 -0.680649 14 1 0 -1.503746 -1.242872 1.045179 15 1 0 0.710189 -1.177558 1.395515 16 1 0 0.774278 -2.365793 0.037742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731143 3.9361174 2.4926094 Standard basis: 3-21G (6D, 7F) There are 74 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 231.1605794002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.596771142 A.U. after 14 cycles Convg = 0.8976D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005578502 0.001512781 -0.005538454 2 6 -0.002865424 -0.000859328 -0.002354566 3 6 0.009854054 0.001542121 -0.000676944 4 6 -0.003273562 -0.001757285 0.004473300 5 6 -0.005178435 0.002280095 -0.003288705 6 6 0.000641161 -0.001872211 0.009347557 7 1 0.001700026 -0.000587361 0.000724844 8 1 -0.001713827 -0.000590187 -0.000947168 9 1 -0.000310816 0.000802074 -0.001211081 10 1 0.000546615 -0.002300187 -0.002262925 11 1 -0.002315806 0.000525645 0.000465887 12 1 -0.000622582 0.001108782 0.000873896 13 1 -0.000662174 -0.001185910 -0.002295791 14 1 -0.002928944 0.002809443 0.001306761 15 1 0.000807132 -0.001906899 -0.001266953 16 1 0.000744080 0.000478426 0.002650342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854054 RMS 0.002938767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007032104 RMS 0.001565166 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20770 -0.00039 0.01049 0.01498 0.01912 Eigenvalues --- 0.02212 0.02477 0.02618 0.02706 0.02850 Eigenvalues --- 0.03039 0.04135 0.05020 0.05491 0.05588 Eigenvalues --- 0.05666 0.06207 0.06422 0.06771 0.06832 Eigenvalues --- 0.07603 0.08526 0.09382 0.11589 0.14414 Eigenvalues --- 0.15973 0.18095 0.27820 0.33288 0.33384 Eigenvalues --- 0.35357 0.35503 0.35540 0.35816 0.36055 Eigenvalues --- 0.36075 0.36227 0.36248 0.38924 0.40524 Eigenvalues --- 0.44219 0.634981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57142 -0.56666 -0.23534 0.23502 -0.23253 R4 D25 D24 D6 D27 1 0.23136 0.09996 0.09874 -0.09590 0.09583 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05919 -0.23253 0.00089 -0.20770 2 R2 0.00430 0.00197 0.00412 -0.00039 3 R3 0.00345 0.00387 -0.00009 0.01049 4 R4 -0.06268 0.23136 -0.00180 0.01498 5 R5 0.00000 0.00005 0.00016 0.01912 6 R6 0.58071 -0.56666 -0.00012 0.02212 7 R7 -0.00429 -0.00207 -0.00017 0.02477 8 R8 -0.00344 -0.00374 -0.00018 0.02618 9 R9 -0.05777 0.23502 0.00015 0.02706 10 R10 -0.00344 -0.00377 0.00036 0.02850 11 R11 -0.00429 -0.00217 0.00022 0.03039 12 R12 0.06188 -0.23534 0.00111 0.04135 13 R13 0.00001 -0.00050 0.00148 0.05020 14 R14 0.00345 0.00376 0.00013 0.05491 15 R15 0.00430 0.00212 -0.00017 0.05588 16 R16 -0.58076 0.57142 -0.00010 0.05666 17 A1 -0.05147 0.03903 0.00057 0.06207 18 A2 -0.01841 0.02478 0.00107 0.06422 19 A3 -0.02124 -0.00305 0.00002 0.06771 20 A4 0.01862 -0.01900 0.00052 0.06832 21 A5 -0.01843 0.01700 -0.00066 0.07603 22 A6 0.00003 0.00081 -0.00003 0.08526 23 A7 -0.10737 0.08037 0.00095 0.09382 24 A8 0.04675 -0.03394 -0.00003 0.11589 25 A9 0.03031 -0.03455 0.00027 0.14414 26 A10 -0.04704 0.00981 0.00134 0.15973 27 A11 -0.00893 0.01883 0.00021 0.18095 28 A12 0.02255 0.00213 0.00009 0.27820 29 A13 -0.10767 0.09312 0.00205 0.33288 30 A14 -0.00914 0.01859 0.00202 0.33384 31 A15 -0.04501 -0.00056 0.00011 0.35357 32 A16 0.01879 -0.03052 -0.00006 0.35503 33 A17 0.04949 -0.03495 0.00005 0.35540 34 A18 0.02093 0.00488 -0.00022 0.35816 35 A19 -0.01869 0.01806 0.00000 0.36055 36 A20 0.01933 -0.01138 -0.00009 0.36075 37 A21 -0.00071 -0.00652 0.00000 0.36227 38 A22 -0.02991 0.03736 0.00003 0.36248 39 A23 -0.04440 0.03110 0.00009 0.38924 40 A24 -0.02166 -0.00232 0.00066 0.40524 41 A25 0.10826 -0.08808 0.00104 0.44219 42 A26 0.04686 -0.00453 0.01326 0.63498 43 A27 0.00739 -0.01694 0.000001000.00000 44 A28 0.10564 -0.08611 0.000001000.00000 45 A29 0.01103 -0.02110 0.000001000.00000 46 A30 0.04550 -0.00453 0.000001000.00000 47 D1 0.16329 -0.09156 0.000001000.00000 48 D2 0.16301 -0.08913 0.000001000.00000 49 D3 -0.01446 0.02154 0.000001000.00000 50 D4 -0.01473 0.02398 0.000001000.00000 51 D5 0.05948 -0.04779 0.000001000.00000 52 D6 0.16482 -0.09590 0.000001000.00000 53 D7 -0.01010 0.01445 0.000001000.00000 54 D8 0.05519 -0.04623 0.000001000.00000 55 D9 0.16053 -0.09434 0.000001000.00000 56 D10 -0.01439 0.01600 0.000001000.00000 57 D11 0.01374 -0.00703 0.000001000.00000 58 D12 0.00528 -0.01140 0.000001000.00000 59 D13 0.01642 -0.00232 0.000001000.00000 60 D14 -0.00520 -0.00377 0.000001000.00000 61 D15 -0.01365 -0.00814 0.000001000.00000 62 D16 -0.00251 0.00094 0.000001000.00000 63 D17 0.00837 0.00535 0.000001000.00000 64 D18 -0.00009 0.00097 0.000001000.00000 65 D19 0.01105 0.01005 0.000001000.00000 66 D20 -0.05067 0.04662 0.000001000.00000 67 D21 -0.05041 0.04785 0.000001000.00000 68 D22 0.01367 -0.01656 0.000001000.00000 69 D23 0.01393 -0.01533 0.000001000.00000 70 D24 -0.16449 0.09874 0.000001000.00000 71 D25 -0.16422 0.09996 0.000001000.00000 72 D26 0.00892 -0.01909 0.000001000.00000 73 D27 -0.16653 0.09583 0.000001000.00000 74 D28 0.01351 -0.02146 0.000001000.00000 75 D29 -0.16195 0.09346 0.000001000.00000 76 D30 0.04998 -0.04026 0.000001000.00000 77 D31 0.04970 -0.03782 0.000001000.00000 78 D32 -0.01434 0.01181 0.000001000.00000 79 D33 -0.00851 -0.00254 0.000001000.00000 80 D34 0.00460 0.00606 0.000001000.00000 81 D35 -0.01723 0.00372 0.000001000.00000 82 D36 -0.01139 -0.01063 0.000001000.00000 83 D37 0.00171 -0.00203 0.000001000.00000 84 D38 -0.00571 0.01164 0.000001000.00000 85 D39 0.00012 -0.00271 0.000001000.00000 86 D40 0.01322 0.00589 0.000001000.00000 87 D41 -0.06081 0.04744 0.000001000.00000 88 D42 -0.05622 0.04506 0.000001000.00000 RFO step: Lambda0=3.810561666D-06 Lambda=-4.61889344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11790016 RMS(Int)= 0.01019567 Iteration 2 RMS(Cart)= 0.01015865 RMS(Int)= 0.00147554 Iteration 3 RMS(Cart)= 0.00007624 RMS(Int)= 0.00147356 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61577 -0.00151 0.00000 0.02269 0.02350 2.63926 R2 2.03007 0.00014 0.00000 0.00085 0.00085 2.03092 R3 2.03415 -0.00017 0.00000 -0.00239 -0.00239 2.03176 R4 2.63508 -0.00215 0.00000 -0.01114 -0.01175 2.62333 R5 2.03860 -0.00198 0.00000 -0.00745 -0.00745 2.03115 R6 3.87175 0.00573 0.00000 -0.02853 -0.02918 3.84257 R7 2.03434 -0.00003 0.00000 -0.00298 -0.00298 2.03136 R8 2.03095 0.00001 0.00000 -0.00049 -0.00049 2.03046 R9 2.61573 -0.00130 0.00000 -0.00406 -0.00360 2.61213 R10 2.03428 -0.00010 0.00000 -0.00214 -0.00214 2.03214 R11 2.02987 0.00002 0.00000 -0.00092 -0.00092 2.02895 R12 2.63435 -0.00260 0.00000 -0.01978 -0.02018 2.61417 R13 2.03566 -0.00132 0.00000 0.00665 0.00665 2.04231 R14 2.03042 0.00000 0.00000 0.00068 0.00068 2.03111 R15 2.03358 -0.00006 0.00000 -0.00306 -0.00306 2.03052 R16 3.86797 0.00703 0.00000 -0.01630 -0.01585 3.85212 A1 2.11245 -0.00046 0.00000 -0.03347 -0.03416 2.07828 A2 2.04116 0.00029 0.00000 -0.00873 -0.01032 2.03083 A3 1.99080 0.00026 0.00000 0.00709 0.00697 1.99777 A4 2.09282 0.00280 0.00000 0.00516 0.00224 2.09506 A5 2.04785 -0.00073 0.00000 -0.02257 -0.02155 2.02631 A6 2.05589 -0.00211 0.00000 -0.00268 -0.00257 2.05332 A7 1.83443 -0.00003 0.00000 -0.00441 -0.01064 1.82379 A8 2.03398 0.00030 0.00000 0.02923 0.03029 2.06427 A9 2.10287 -0.00009 0.00000 -0.03178 -0.03158 2.07129 A10 1.80791 0.00093 0.00000 -0.05362 -0.05098 1.75693 A11 1.61162 -0.00200 0.00000 0.04464 0.04719 1.65881 A12 1.97907 0.00044 0.00000 0.00893 0.00911 1.98817 A13 1.79344 0.00057 0.00000 0.02307 0.01858 1.81201 A14 1.66908 -0.00206 0.00000 -0.02938 -0.02947 1.63961 A15 1.72875 0.00150 0.00000 -0.01028 -0.00721 1.72154 A16 2.02955 0.00045 0.00000 0.03936 0.04034 2.06989 A17 2.12775 -0.00077 0.00000 -0.02374 -0.02338 2.10437 A18 1.99264 0.00024 0.00000 -0.00744 -0.00806 1.98457 A19 2.07500 0.00318 0.00000 0.03415 0.03167 2.10666 A20 2.06068 -0.00105 0.00000 -0.03228 -0.03090 2.02977 A21 2.06789 -0.00226 0.00000 -0.01009 -0.00960 2.05829 A22 2.09475 -0.00046 0.00000 -0.03153 -0.03141 2.06334 A23 2.05064 -0.00007 0.00000 0.03183 0.03311 2.08375 A24 1.98173 0.00047 0.00000 -0.00718 -0.00751 1.97422 A25 1.79860 0.00022 0.00000 0.00974 0.00648 1.80508 A26 1.73895 0.00119 0.00000 -0.03800 -0.03610 1.70285 A27 1.66405 -0.00164 0.00000 0.09954 0.09922 1.76326 A28 1.83570 -0.00022 0.00000 -0.00678 -0.01139 1.82432 A29 1.60461 -0.00158 0.00000 0.02628 0.02801 1.63262 A30 1.79259 0.00191 0.00000 -0.01076 -0.00909 1.78349 D1 3.13993 -0.00064 0.00000 -0.08784 -0.08930 3.05063 D2 0.44271 0.00002 0.00000 -0.03843 -0.03899 0.40373 D3 -0.57561 -0.00037 0.00000 -0.15126 -0.15158 -0.72719 D4 3.01036 0.00028 0.00000 -0.10185 -0.10127 2.90909 D5 -0.90815 0.00116 0.00000 -0.12121 -0.12052 -1.02867 D6 -2.89785 -0.00012 0.00000 -0.06735 -0.06570 -2.96355 D7 0.87213 -0.00136 0.00000 -0.08206 -0.08260 0.78953 D8 1.78706 0.00086 0.00000 -0.17578 -0.17628 1.61078 D9 -0.20263 -0.00042 0.00000 -0.12192 -0.12146 -0.32409 D10 -2.71584 -0.00166 0.00000 -0.13663 -0.13836 -2.85420 D11 -0.34778 0.00091 0.00000 0.19148 0.19094 -0.15684 D12 1.72203 0.00088 0.00000 0.22917 0.22830 1.95033 D13 -2.54330 0.00094 0.00000 0.21303 0.21261 -2.33068 D14 1.79504 0.00167 0.00000 0.19704 0.19715 1.99219 D15 -2.41833 0.00164 0.00000 0.23473 0.23451 -2.18382 D16 -0.40048 0.00171 0.00000 0.21858 0.21882 -0.18166 D17 -2.48538 0.00170 0.00000 0.21067 0.21045 -2.27493 D18 -0.41557 0.00167 0.00000 0.24836 0.24782 -0.16775 D19 1.60229 0.00174 0.00000 0.23221 0.23213 1.83441 D20 1.25129 -0.00239 0.00000 -0.06371 -0.06614 1.18515 D21 -1.46636 -0.00151 0.00000 -0.04039 -0.04165 -1.50801 D22 -0.54545 -0.00047 0.00000 -0.05591 -0.05663 -0.60208 D23 3.02008 0.00042 0.00000 -0.03259 -0.03214 2.98795 D24 -3.12377 -0.00043 0.00000 -0.07053 -0.07252 3.08690 D25 0.44177 0.00046 0.00000 -0.04721 -0.04803 0.39374 D26 0.83223 -0.00054 0.00000 -0.07013 -0.07042 0.76181 D27 -2.91735 -0.00048 0.00000 -0.08402 -0.08291 -3.00026 D28 -2.73507 -0.00112 0.00000 -0.09888 -0.10025 -2.83531 D29 -0.20146 -0.00106 0.00000 -0.11278 -0.11274 -0.31420 D30 1.22223 -0.00207 0.00000 -0.03163 -0.03412 1.18811 D31 -1.47499 -0.00142 0.00000 0.01778 0.01619 -1.45880 D32 -0.31788 0.00042 0.00000 0.15010 0.14908 -0.16881 D33 -2.44476 0.00148 0.00000 0.17588 0.17525 -2.26951 D34 1.83709 0.00115 0.00000 0.17790 0.17701 2.01410 D35 -2.50269 0.00036 0.00000 0.19834 0.19772 -2.30496 D36 1.65362 0.00143 0.00000 0.22413 0.22390 1.87752 D37 -0.34772 0.00109 0.00000 0.22614 0.22566 -0.12206 D38 1.76379 0.00025 0.00000 0.17488 0.17519 1.93897 D39 -0.36309 0.00132 0.00000 0.20067 0.20136 -0.16173 D40 -2.36443 0.00098 0.00000 0.20268 0.20312 -2.16130 D41 -0.93708 0.00171 0.00000 -0.08543 -0.08500 -1.02208 D42 1.77881 0.00113 0.00000 -0.11419 -0.11483 1.66398 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.351308 0.001800 NO RMS Displacement 0.122517 0.001200 NO Predicted change in Energy=-4.731833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517622 2.686239 -0.091568 2 6 0 1.348195 1.563597 -0.112091 3 6 0 0.842829 0.332428 -0.506996 4 6 0 -0.674098 -0.036687 0.795845 5 6 0 -0.543389 0.959153 1.745538 6 6 0 -0.787899 2.281425 1.420728 7 1 0 0.900766 3.612376 0.296351 8 1 0 2.164622 1.566594 0.586993 9 1 0 0.133867 0.755509 2.562764 10 1 0 -1.652889 2.506565 0.823791 11 1 0 -0.555217 3.051188 2.133388 12 1 0 -0.156864 2.796258 -0.921593 13 1 0 1.451894 -0.540283 -0.355574 14 1 0 0.226099 0.286046 -1.385620 15 1 0 -1.440050 0.062938 0.047653 16 1 0 -0.435621 -1.055503 1.036512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396638 0.000000 3 C 2.412212 1.388208 0.000000 4 C 3.101939 2.734031 2.033398 0.000000 5 C 2.735604 2.719233 2.718142 1.382280 0.000000 6 C 2.038455 2.725382 3.189668 2.403554 1.383362 7 H 1.074714 2.136472 3.377392 4.005665 3.350421 8 H 2.103963 1.074839 2.113554 3.266873 3.007413 9 H 3.304613 3.046711 3.178844 2.098186 1.080743 10 H 2.362474 3.282007 3.567418 2.725241 2.115441 11 H 2.496918 3.298193 4.039531 3.367213 2.127716 12 H 1.075163 2.107119 2.691047 3.353013 3.261586 13 H 3.369422 2.120459 1.074948 2.469659 3.262535 14 H 2.742349 2.124409 1.074471 2.381868 3.293833 15 H 3.276213 3.170459 2.364698 1.075360 2.118966 16 H 4.022670 3.370604 2.437869 1.073676 2.138497 6 7 8 9 10 6 C 0.000000 7 H 2.426364 0.000000 8 H 3.150154 2.422195 0.000000 9 H 2.117148 3.726453 2.947116 0.000000 10 H 1.074816 2.832343 3.938655 3.046755 0.000000 11 H 1.074504 2.410295 3.463073 2.435024 1.793472 12 H 2.479863 1.807765 3.029390 4.048447 2.316976 13 H 4.016709 4.239496 2.415645 3.454413 4.507090 14 H 3.589612 3.787964 3.047765 3.977265 3.652779 15 H 2.689298 4.259083 3.942782 3.046745 2.572743 16 H 3.377397 4.911503 3.720043 2.435883 3.770321 11 12 13 14 15 11 H 0.000000 12 H 3.091372 0.000000 13 H 4.808543 3.747130 0.000000 14 H 4.543113 2.581307 1.801773 0.000000 15 H 3.750048 3.171284 2.981578 2.209094 0.000000 16 H 4.252335 4.329890 2.401264 2.846814 1.799342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677661 1.398154 0.254892 2 6 0 -1.311210 0.354947 -0.424029 3 6 0 -1.295307 -0.928764 0.104132 4 6 0 0.678771 -1.391488 0.257781 5 6 0 1.312800 -0.358132 -0.406207 6 6 0 1.299900 0.925650 0.108989 7 1 0 -0.626155 2.366983 -0.207415 8 1 0 -1.371390 0.453890 -1.492611 9 1 0 1.425896 -0.473668 -1.474788 10 1 0 1.476366 1.052673 1.161583 11 1 0 1.683500 1.735607 -0.483786 12 1 0 -0.805608 1.420337 1.322184 13 1 0 -1.641774 -1.737688 -0.513214 14 1 0 -1.504434 -1.058604 1.150026 15 1 0 0.672686 -1.385294 1.333106 16 1 0 0.647155 -2.376436 -0.168433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5426791 3.9997446 2.4879950 Standard basis: 3-21G (6D, 7F) There are 74 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 231.4578298747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.598101690 A.U. after 14 cycles Convg = 0.5798D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016490908 -0.002864798 -0.004177927 2 6 -0.007452300 0.005919767 0.000688889 3 6 0.012345716 0.003490904 -0.005375777 4 6 -0.005780444 -0.002884381 0.002525266 5 6 0.000806732 -0.008040238 0.005440035 6 6 -0.006825252 0.003057890 -0.001712692 7 1 0.001754593 0.000548602 -0.002841833 8 1 0.001967076 -0.001553018 -0.000004284 9 1 -0.002976735 0.001675882 -0.000799680 10 1 0.000270356 -0.000163788 -0.002684613 11 1 0.000638015 -0.000942883 0.001219356 12 1 -0.007357239 0.000472367 0.004587152 13 1 0.001162714 0.000156262 -0.002146361 14 1 -0.003412577 0.000196373 0.001497011 15 1 -0.000954238 0.000845473 0.000706229 16 1 -0.000677324 0.000085585 0.003079230 ------------------------------------------------------------------- Cartesian Forces: Max 0.016490908 RMS 0.004405366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011397965 RMS 0.002511638 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 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20837 0.00275 0.01094 0.01487 0.01917 Eigenvalues --- 0.02210 0.02373 0.02641 0.02759 0.02826 Eigenvalues --- 0.03638 0.04142 0.05070 0.05559 0.05649 Eigenvalues --- 0.05679 0.06166 0.06427 0.06760 0.06826 Eigenvalues --- 0.07461 0.08499 0.09374 0.11448 0.14484 Eigenvalues --- 0.15813 0.18733 0.27912 0.33255 0.33399 Eigenvalues --- 0.35358 0.35504 0.35545 0.35819 0.36057 Eigenvalues --- 0.36080 0.36228 0.36248 0.39305 0.40613 Eigenvalues --- 0.44148 0.613081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56955 -0.56638 -0.23760 0.23555 0.23131 R4 D25 D27 D24 A13 1 -0.23075 -0.10188 -0.09947 -0.09888 -0.09747 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05852 0.23131 0.00335 -0.20837 2 R2 0.00428 -0.00203 0.00187 0.00275 3 R3 0.00344 -0.00402 -0.00036 0.01094 4 R4 -0.06019 -0.23075 -0.00302 0.01487 5 R5 0.00000 -0.00042 0.00106 0.01917 6 R6 0.58091 0.56955 -0.00045 0.02210 7 R7 -0.00430 0.00182 0.00112 0.02373 8 R8 -0.00345 0.00364 0.00014 0.02641 9 R9 -0.06012 -0.23760 -0.00044 0.02759 10 R10 -0.00345 0.00363 0.00029 0.02826 11 R11 -0.00430 0.00205 0.00433 0.03638 12 R12 0.06144 0.23555 -0.00441 0.04142 13 R13 0.00000 0.00069 0.00023 0.05070 14 R14 0.00344 -0.00371 0.00100 0.05559 15 R15 0.00428 -0.00235 -0.00549 0.05649 16 R16 -0.58090 -0.56638 0.00288 0.05679 17 A1 -0.04616 -0.03533 -0.00027 0.06166 18 A2 -0.03121 -0.03490 0.00187 0.06427 19 A3 -0.02610 0.00204 0.00013 0.06760 20 A4 0.00917 0.00983 -0.00432 0.06826 21 A5 -0.01429 -0.01361 0.00173 0.07461 22 A6 0.00538 0.00437 0.00188 0.08499 23 A7 -0.10705 -0.08173 0.00029 0.09374 24 A8 0.04460 0.03485 -0.00051 0.11448 25 A9 0.02998 0.03424 0.00044 0.14484 26 A10 -0.04579 -0.00989 0.00926 0.15813 27 A11 -0.01068 -0.02281 -0.00545 0.18733 28 A12 0.02287 -0.00148 -0.00084 0.27912 29 A13 -0.10886 -0.09747 0.00205 0.33255 30 A14 -0.00659 -0.01730 0.00578 0.33399 31 A15 -0.04529 -0.00020 0.00014 0.35358 32 A16 0.01986 0.03339 -0.00076 0.35504 33 A17 0.04693 0.03300 -0.00037 0.35545 34 A18 0.01905 -0.00525 0.00107 0.35819 35 A19 -0.00946 -0.00587 -0.00039 0.36057 36 A20 0.01399 0.00475 -0.00048 0.36080 37 A21 -0.00484 0.00210 -0.00025 0.36228 38 A22 -0.02701 -0.03620 0.00159 0.36248 39 A23 -0.04870 -0.03375 0.00586 0.39305 40 A24 -0.02230 0.00282 -0.00440 0.40613 41 A25 0.10894 0.08610 0.00365 0.44148 42 A26 0.04772 0.00216 0.01398 0.61308 43 A27 0.00942 0.02206 0.000001000.00000 44 A28 0.10777 0.08913 0.000001000.00000 45 A29 0.00979 0.01869 0.000001000.00000 46 A30 0.04478 0.00379 0.000001000.00000 47 D1 0.16404 0.08857 0.000001000.00000 48 D2 0.16221 0.08633 0.000001000.00000 49 D3 -0.01039 -0.01956 0.000001000.00000 50 D4 -0.01222 -0.02180 0.000001000.00000 51 D5 0.05874 0.04557 0.000001000.00000 52 D6 0.16590 0.09608 0.000001000.00000 53 D7 -0.00943 -0.01959 0.000001000.00000 54 D8 0.05521 0.04293 0.000001000.00000 55 D9 0.16237 0.09344 0.000001000.00000 56 D10 -0.01296 -0.02223 0.000001000.00000 57 D11 0.00655 0.00452 0.000001000.00000 58 D12 0.00069 0.01200 0.000001000.00000 59 D13 0.01224 0.00316 0.000001000.00000 60 D14 -0.00604 0.00660 0.000001000.00000 61 D15 -0.01191 0.01408 0.000001000.00000 62 D16 -0.00036 0.00524 0.000001000.00000 63 D17 0.00635 -0.00251 0.000001000.00000 64 D18 0.00049 0.00497 0.000001000.00000 65 D19 0.01204 -0.00387 0.000001000.00000 66 D20 -0.05318 -0.04478 0.000001000.00000 67 D21 -0.05146 -0.04778 0.000001000.00000 68 D22 0.01398 0.02320 0.000001000.00000 69 D23 0.01570 0.02021 0.000001000.00000 70 D24 -0.16528 -0.09888 0.000001000.00000 71 D25 -0.16356 -0.10188 0.000001000.00000 72 D26 0.01084 0.01474 0.000001000.00000 73 D27 -0.16490 -0.09947 0.000001000.00000 74 D28 0.01373 0.01839 0.000001000.00000 75 D29 -0.16201 -0.09581 0.000001000.00000 76 D30 0.05409 0.04448 0.000001000.00000 77 D31 0.05226 0.04224 0.000001000.00000 78 D32 -0.00930 -0.00857 0.000001000.00000 79 D33 -0.00813 0.00348 0.000001000.00000 80 D34 0.00492 -0.00504 0.000001000.00000 81 D35 -0.01089 0.00198 0.000001000.00000 82 D36 -0.00973 0.01403 0.000001000.00000 83 D37 0.00332 0.00551 0.000001000.00000 84 D38 0.00051 -0.00624 0.000001000.00000 85 D39 0.00168 0.00581 0.000001000.00000 86 D40 0.01472 -0.00271 0.000001000.00000 87 D41 -0.05580 -0.04777 0.000001000.00000 88 D42 -0.05291 -0.04411 0.000001000.00000 RFO step: Lambda0=5.383448295D-05 Lambda=-4.30706693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04349389 RMS(Int)= 0.00135846 Iteration 2 RMS(Cart)= 0.00138454 RMS(Int)= 0.00053787 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00053787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63926 -0.00601 0.00000 -0.02613 -0.02636 2.61291 R2 2.03092 0.00007 0.00000 -0.00005 -0.00005 2.03087 R3 2.03176 0.00112 0.00000 0.00063 0.00063 2.03239 R4 2.62333 -0.00059 0.00000 0.00418 0.00439 2.62772 R5 2.03115 0.00149 0.00000 0.01718 0.01718 2.04833 R6 3.84257 0.01140 0.00000 0.03188 0.03200 3.87457 R7 2.03136 0.00023 0.00000 -0.00059 -0.00059 2.03076 R8 2.03046 0.00073 0.00000 0.00134 0.00134 2.03180 R9 2.61213 -0.00140 0.00000 0.00938 0.00919 2.62132 R10 2.03214 0.00027 0.00000 0.00030 0.00030 2.03243 R11 2.02895 0.00046 0.00000 0.00146 0.00146 2.03041 R12 2.61417 0.00518 0.00000 0.01647 0.01662 2.63079 R13 2.04231 -0.00279 0.00000 -0.00300 -0.00300 2.03931 R14 2.03111 0.00124 0.00000 0.00134 0.00134 2.03245 R15 2.03052 0.00027 0.00000 0.00033 0.00033 2.03085 R16 3.85212 0.00577 0.00000 0.01222 0.01214 3.86427 A1 2.07828 -0.00104 0.00000 0.00545 0.00497 2.08325 A2 2.03083 0.00280 0.00000 0.05364 0.05091 2.08174 A3 1.99777 -0.00029 0.00000 -0.00464 -0.00587 1.99191 A4 2.09506 0.00037 0.00000 -0.00729 -0.00816 2.08690 A5 2.02631 0.00160 0.00000 0.01906 0.01930 2.04560 A6 2.05332 -0.00156 0.00000 -0.00731 -0.00680 2.04651 A7 1.82379 0.00227 0.00000 -0.00031 -0.00038 1.82341 A8 2.06427 -0.00065 0.00000 -0.00463 -0.00483 2.05944 A9 2.07129 0.00024 0.00000 -0.00653 -0.00669 2.06460 A10 1.75693 0.00194 0.00000 0.03258 0.03285 1.78977 A11 1.65881 -0.00431 0.00000 -0.02732 -0.02764 1.63117 A12 1.98817 0.00038 0.00000 0.00841 0.00868 1.99685 A13 1.81201 -0.00035 0.00000 0.00061 0.00033 1.81234 A14 1.63961 -0.00133 0.00000 0.03607 0.03635 1.67596 A15 1.72154 0.00384 0.00000 0.01959 0.01978 1.74132 A16 2.06989 -0.00045 0.00000 -0.02621 -0.02658 2.04331 A17 2.10437 -0.00155 0.00000 -0.01257 -0.01282 2.09155 A18 1.98457 0.00093 0.00000 0.01100 0.00991 1.99449 A19 2.10666 -0.00160 0.00000 -0.03827 -0.03843 2.06824 A20 2.02977 0.00264 0.00000 0.02880 0.02789 2.05767 A21 2.05829 -0.00139 0.00000 -0.00988 -0.01013 2.04817 A22 2.06334 0.00123 0.00000 0.01395 0.01426 2.07760 A23 2.08375 -0.00217 0.00000 -0.00329 -0.00357 2.08017 A24 1.97422 0.00107 0.00000 0.01322 0.01247 1.98669 A25 1.80508 0.00236 0.00000 -0.00604 -0.00652 1.79856 A26 1.70285 0.00351 0.00000 0.02775 0.02809 1.73095 A27 1.76326 -0.00861 0.00000 -0.11475 -0.11315 1.65012 A28 1.82432 0.00179 0.00000 0.01844 0.01795 1.84227 A29 1.63262 -0.00235 0.00000 -0.01662 -0.01682 1.61581 A30 1.78349 0.00039 0.00000 -0.04264 -0.04226 1.74123 D1 3.05063 0.00155 0.00000 0.02299 0.02265 3.07328 D2 0.40373 0.00112 0.00000 0.01534 0.01502 0.41875 D3 -0.72719 0.00381 0.00000 0.10872 0.10995 -0.61724 D4 2.90909 0.00339 0.00000 0.10108 0.10231 3.01141 D5 -1.02867 0.00176 0.00000 -0.04601 -0.04553 -1.07420 D6 -2.96355 -0.00185 0.00000 -0.08375 -0.08351 -3.04706 D7 0.78953 -0.00192 0.00000 -0.08189 -0.08165 0.70788 D8 1.61078 0.00307 0.00000 -0.03099 -0.03069 1.58009 D9 -0.32409 -0.00053 0.00000 -0.06874 -0.06868 -0.39277 D10 -2.85420 -0.00061 0.00000 -0.06688 -0.06681 -2.92102 D11 -0.15684 -0.00020 0.00000 0.03717 0.03708 -0.11975 D12 1.95033 -0.00119 0.00000 0.02147 0.02124 1.97158 D13 -2.33068 0.00006 0.00000 0.04274 0.04288 -2.28781 D14 1.99219 0.00081 0.00000 0.04599 0.04616 2.03834 D15 -2.18382 -0.00018 0.00000 0.03029 0.03031 -2.15351 D16 -0.18166 0.00107 0.00000 0.05156 0.05195 -0.12971 D17 -2.27493 0.00048 0.00000 0.05395 0.05382 -2.22110 D18 -0.16775 -0.00050 0.00000 0.03825 0.03798 -0.12977 D19 1.83441 0.00074 0.00000 0.05952 0.05962 1.89403 D20 1.18515 -0.00412 0.00000 -0.02085 -0.02123 1.16393 D21 -1.50801 -0.00296 0.00000 0.02711 0.02740 -1.48060 D22 -0.60208 -0.00215 0.00000 -0.05469 -0.05471 -0.65679 D23 2.98795 -0.00099 0.00000 -0.00673 -0.00608 2.98186 D24 3.08690 -0.00029 0.00000 -0.00174 -0.00231 3.08459 D25 0.39374 0.00088 0.00000 0.04622 0.04632 0.44006 D26 0.76181 -0.00060 0.00000 -0.04261 -0.04277 0.71904 D27 -3.00026 0.00001 0.00000 0.00299 0.00305 -2.99722 D28 -2.83531 -0.00078 0.00000 -0.08191 -0.08162 -2.91693 D29 -0.31420 -0.00018 0.00000 -0.03631 -0.03580 -0.35000 D30 1.18811 -0.00384 0.00000 -0.00913 -0.00947 1.17864 D31 -1.45880 -0.00426 0.00000 -0.01677 -0.01711 -1.47590 D32 -0.16881 0.00154 0.00000 0.05829 0.05819 -0.11062 D33 -2.26951 0.00063 0.00000 0.04501 0.04489 -2.22462 D34 2.01410 0.00008 0.00000 0.04284 0.04229 2.05640 D35 -2.30496 0.00064 0.00000 0.04412 0.04444 -2.26053 D36 1.87752 -0.00027 0.00000 0.03084 0.03114 1.90866 D37 -0.12206 -0.00082 0.00000 0.02867 0.02854 -0.09352 D38 1.93897 0.00207 0.00000 0.06946 0.07036 2.00934 D39 -0.16173 0.00117 0.00000 0.05618 0.05707 -0.10466 D40 -2.16130 0.00061 0.00000 0.05401 0.05447 -2.10683 D41 -1.02208 0.00066 0.00000 -0.03920 -0.03915 -1.06123 D42 1.66398 0.00048 0.00000 -0.07849 -0.07800 1.58599 Item Value Threshold Converged? Maximum Force 0.011398 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.161782 0.001800 NO RMS Displacement 0.043783 0.001200 NO Predicted change in Energy=-2.428218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554785 2.686837 -0.082980 2 6 0 1.362359 1.564548 -0.094257 3 6 0 0.839995 0.347480 -0.517880 4 6 0 -0.671195 -0.051319 0.809197 5 6 0 -0.547365 0.948060 1.763172 6 6 0 -0.804284 2.262989 1.384951 7 1 0 0.942649 3.611249 0.304295 8 1 0 2.177494 1.533413 0.619529 9 1 0 0.151856 0.791872 2.570188 10 1 0 -1.639154 2.466532 0.738179 11 1 0 -0.583796 3.058739 2.072775 12 1 0 -0.186424 2.809160 -0.852615 13 1 0 1.461460 -0.525121 -0.433093 14 1 0 0.182193 0.343587 -1.368349 15 1 0 -1.473371 0.046158 0.099443 16 1 0 -0.427334 -1.066341 1.063563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382691 0.000000 3 C 2.396472 1.390531 0.000000 4 C 3.129937 2.750017 2.050334 0.000000 5 C 2.765205 2.734437 2.736543 1.387141 0.000000 6 C 2.044881 2.714815 3.161265 2.388561 1.392155 7 H 1.074689 2.126966 3.367299 4.034082 3.382461 8 H 2.111182 1.083930 2.118736 3.265330 3.012543 9 H 3.285201 3.026816 3.194869 2.118837 1.079157 10 H 2.352915 3.242778 3.494889 2.698437 2.132691 11 H 2.466162 3.273553 4.011185 3.358084 2.133576 12 H 1.075496 2.126710 2.688021 3.343496 3.230529 13 H 3.355788 2.119281 1.074635 2.513163 3.321027 14 H 2.698484 2.122934 1.075182 2.371904 3.271707 15 H 3.334649 3.222482 2.413202 1.075518 2.106872 16 H 4.045425 3.386020 2.471027 1.074449 2.135808 6 7 8 9 10 6 C 0.000000 7 H 2.457112 0.000000 8 H 3.163725 2.437543 0.000000 9 H 2.117352 3.702502 2.908293 0.000000 10 H 1.075524 2.857331 3.930852 3.060795 0.000000 11 H 1.074679 2.400589 3.473222 2.434603 1.801564 12 H 2.384692 1.804603 3.063144 3.987414 2.181386 13 H 4.026468 4.233493 2.420389 3.531180 4.464939 14 H 3.498271 3.748819 3.057543 3.964083 3.501665 15 H 2.648499 4.311495 3.976334 3.049924 2.508721 16 H 3.365980 4.932869 3.706888 2.461369 3.749077 11 12 13 14 15 11 H 0.000000 12 H 2.962786 0.000000 13 H 4.827681 3.742854 0.000000 14 H 4.449732 2.545763 1.807175 0.000000 15 H 3.709586 3.193248 3.036970 2.232435 0.000000 16 H 4.249621 4.330045 2.469907 2.876389 1.805927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036374 -1.174364 0.235891 2 6 0 1.360278 -0.005159 -0.427343 3 6 0 1.013633 1.219752 0.132127 4 6 0 -1.033407 1.173508 0.238700 5 6 0 -1.374134 0.006277 -0.428859 6 6 0 -1.005602 -1.212589 0.133854 7 1 0 1.248910 -2.119890 -0.228616 8 1 0 1.438090 -0.053362 -1.507402 9 1 0 -1.468428 0.048140 -1.503074 10 1 0 -1.104606 -1.348344 1.196172 11 1 0 -1.142888 -2.114725 -0.433806 12 1 0 1.068402 -1.195494 1.310703 13 1 0 1.197373 2.107782 -0.444485 14 1 0 1.130993 1.346790 1.193308 15 1 0 -1.090213 1.157632 1.312599 16 1 0 -1.260490 2.126918 -0.201621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5667088 3.9589790 2.4871773 Standard basis: 3-21G (6D, 7F) There are 74 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 231.2799069836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.599564203 A.U. after 15 cycles Convg = 0.5012D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007542990 0.004825297 -0.000003235 2 6 -0.003726896 -0.003236144 0.000139135 3 6 0.007565429 0.002299220 -0.002999725 4 6 -0.002399340 -0.004421071 0.008018462 5 6 0.000544333 0.007543434 -0.007453604 6 6 -0.003679379 -0.001454874 0.009777870 7 1 0.000629063 0.000264344 -0.000980415 8 1 -0.001617880 0.001266277 -0.006613270 9 1 -0.003959003 -0.000851454 0.000097751 10 1 -0.000038198 -0.001749095 0.000442764 11 1 -0.001902798 -0.000745940 0.001760402 12 1 0.001473163 -0.001332806 -0.000733758 13 1 -0.001467289 -0.001487903 -0.000154352 14 1 -0.000134921 -0.000127130 0.000110791 15 1 0.001532373 -0.000631629 -0.002037329 16 1 -0.000361648 -0.000160527 0.000628512 ------------------------------------------------------------------- Cartesian Forces: Max 0.009777870 RMS 0.003483275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010057598 RMS 0.002070959 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 9 10 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20929 0.00412 0.01064 0.01176 0.01871 Eigenvalues --- 0.02159 0.02305 0.02641 0.02727 0.02929 Eigenvalues --- 0.03966 0.04626 0.04865 0.05547 0.05633 Eigenvalues --- 0.05840 0.06224 0.06405 0.06692 0.07253 Eigenvalues --- 0.07364 0.08501 0.09315 0.11298 0.14510 Eigenvalues --- 0.15947 0.18798 0.27891 0.32753 0.33410 Eigenvalues --- 0.35358 0.35506 0.35546 0.35824 0.36057 Eigenvalues --- 0.36080 0.36229 0.36254 0.39345 0.40714 Eigenvalues --- 0.43457 0.542221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.57274 -0.56086 0.23564 -0.23560 -0.23273 R4 D25 D6 D24 D9 1 0.23122 0.10436 -0.10156 0.09840 -0.09815 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05938 -0.23273 0.00299 -0.20929 2 R2 0.00421 0.00197 0.00056 0.00412 3 R3 0.00337 0.00368 -0.00188 0.01064 4 R4 -0.06135 0.23122 0.00394 0.01176 5 R5 -0.00003 -0.00087 -0.00007 0.01871 6 R6 0.57879 -0.56086 0.00065 0.02159 7 R7 -0.00437 -0.00188 -0.00076 0.02305 8 R8 -0.00352 -0.00366 0.00023 0.02641 9 R9 -0.05927 0.23564 0.00038 0.02727 10 R10 -0.00351 -0.00358 0.00086 0.02929 11 R11 -0.00437 -0.00197 0.00176 0.03966 12 R12 0.06066 -0.23560 -0.00096 0.04626 13 R13 -0.00005 -0.00175 -0.00238 0.04865 14 R14 0.00337 0.00351 0.00044 0.05547 15 R15 0.00421 0.00229 -0.00046 0.05633 16 R16 -0.58204 0.57274 0.00066 0.05840 17 A1 -0.04504 0.03538 -0.00018 0.06224 18 A2 -0.02157 0.02944 -0.00158 0.06405 19 A3 -0.01987 -0.00492 -0.00032 0.06692 20 A4 0.00541 -0.00439 -0.00311 0.07253 21 A5 -0.01265 0.01168 0.00117 0.07364 22 A6 0.00684 -0.00721 0.00007 0.08501 23 A7 -0.10774 0.08348 0.00078 0.09315 24 A8 0.04891 -0.03716 -0.00011 0.11298 25 A9 0.02684 -0.03174 0.00032 0.14510 26 A10 -0.04543 0.01074 -0.00293 0.15947 27 A11 -0.01160 0.01829 0.00044 0.18798 28 A12 0.02292 0.00200 -0.00030 0.27891 29 A13 -0.10708 0.09401 0.00317 0.32753 30 A14 -0.01106 0.02124 0.00252 0.33410 31 A15 -0.04556 0.00305 -0.00002 0.35358 32 A16 0.02504 -0.03842 0.00048 0.35506 33 A17 0.04816 -0.03397 0.00006 0.35546 34 A18 0.02277 0.00356 -0.00057 0.35824 35 A19 -0.00584 0.00436 0.00015 0.36057 36 A20 0.01248 -0.00421 0.00000 0.36080 37 A21 -0.00717 -0.00261 0.00045 0.36229 38 A22 -0.02552 0.03550 -0.00072 0.36254 39 A23 -0.04529 0.03079 -0.00044 0.39345 40 A24 -0.01999 -0.00291 0.00195 0.40714 41 A25 0.10882 -0.08654 0.00870 0.43457 42 A26 0.04585 0.00207 -0.01470 0.54222 43 A27 0.00694 -0.02838 0.000001000.00000 44 A28 0.10914 -0.09007 0.000001000.00000 45 A29 0.00925 -0.02087 0.000001000.00000 46 A30 0.04339 -0.00265 0.000001000.00000 47 D1 0.16416 -0.08711 0.000001000.00000 48 D2 0.16326 -0.08538 0.000001000.00000 49 D3 -0.01442 0.03085 0.000001000.00000 50 D4 -0.01532 0.03258 0.000001000.00000 51 D5 0.06048 -0.04967 0.000001000.00000 52 D6 0.16614 -0.10156 0.000001000.00000 53 D7 -0.00849 0.01077 0.000001000.00000 54 D8 0.05608 -0.04625 0.000001000.00000 55 D9 0.16173 -0.09815 0.000001000.00000 56 D10 -0.01290 0.01419 0.000001000.00000 57 D11 0.00511 0.00146 0.000001000.00000 58 D12 -0.00024 -0.00734 0.000001000.00000 59 D13 0.01146 0.00211 0.000001000.00000 60 D14 -0.00813 0.00134 0.000001000.00000 61 D15 -0.01348 -0.00747 0.000001000.00000 62 D16 -0.00177 0.00198 0.000001000.00000 63 D17 0.00450 0.01037 0.000001000.00000 64 D18 -0.00084 0.00157 0.000001000.00000 65 D19 0.01086 0.01102 0.000001000.00000 66 D20 -0.05702 0.04477 0.000001000.00000 67 D21 -0.05388 0.05074 0.000001000.00000 68 D22 0.00970 -0.02117 0.000001000.00000 69 D23 0.01284 -0.01520 0.000001000.00000 70 D24 -0.16607 0.09840 0.000001000.00000 71 D25 -0.16293 0.10436 0.000001000.00000 72 D26 0.01224 -0.02096 0.000001000.00000 73 D27 -0.16524 0.09753 0.000001000.00000 74 D28 0.01469 -0.02736 0.000001000.00000 75 D29 -0.16280 0.09113 0.000001000.00000 76 D30 0.05440 -0.04689 0.000001000.00000 77 D31 0.05349 -0.04516 0.000001000.00000 78 D32 -0.00531 0.01048 0.000001000.00000 79 D33 -0.00557 0.00004 0.000001000.00000 80 D34 0.00734 0.00775 0.000001000.00000 81 D35 -0.01158 0.00120 0.000001000.00000 82 D36 -0.01184 -0.00923 0.000001000.00000 83 D37 0.00107 -0.00153 0.000001000.00000 84 D38 -0.00023 0.01206 0.000001000.00000 85 D39 -0.00049 0.00162 0.000001000.00000 86 D40 0.01242 0.00932 0.000001000.00000 87 D41 -0.05710 0.04651 0.000001000.00000 88 D42 -0.05466 0.04011 0.000001000.00000 RFO step: Lambda0=4.275610384D-05 Lambda=-2.56427680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03248668 RMS(Int)= 0.00098735 Iteration 2 RMS(Cart)= 0.00088844 RMS(Int)= 0.00046820 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00046820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 0.00032 0.00000 -0.00194 -0.00200 2.61090 R2 2.03087 0.00010 0.00000 -0.00239 -0.00239 2.02848 R3 2.03239 -0.00064 0.00000 -0.00175 -0.00175 2.03064 R4 2.62772 -0.00086 0.00000 -0.01814 -0.01821 2.60951 R5 2.04833 -0.00561 0.00000 -0.01047 -0.01047 2.03787 R6 3.87457 0.00530 0.00000 0.08816 0.08804 3.96261 R7 2.03076 0.00035 0.00000 -0.00175 -0.00175 2.02902 R8 2.03180 0.00000 0.00000 -0.00121 -0.00121 2.03059 R9 2.62132 0.00093 0.00000 -0.00992 -0.00992 2.61140 R10 2.03243 0.00014 0.00000 -0.00166 -0.00166 2.03077 R11 2.03041 0.00022 0.00000 -0.00107 -0.00107 2.02934 R12 2.63079 -0.00392 0.00000 -0.00986 -0.00975 2.62105 R13 2.03931 -0.00237 0.00000 0.00071 0.00071 2.04002 R14 2.03245 -0.00057 0.00000 -0.00271 -0.00271 2.02974 R15 2.03085 0.00018 0.00000 -0.00088 -0.00088 2.02997 R16 3.86427 0.01006 0.00000 0.11056 0.11069 3.97495 A1 2.08325 0.00054 0.00000 0.02196 0.02199 2.10524 A2 2.08174 -0.00183 0.00000 -0.01542 -0.01604 2.06570 A3 1.99191 0.00042 0.00000 0.00995 0.00997 2.00188 A4 2.08690 0.00480 0.00000 0.02173 0.02108 2.10798 A5 2.04560 -0.00252 0.00000 0.00131 0.00075 2.04636 A6 2.04651 -0.00183 0.00000 0.00232 0.00180 2.04832 A7 1.82341 -0.00103 0.00000 -0.02197 -0.02189 1.80152 A8 2.05944 0.00050 0.00000 0.04005 0.03862 2.09806 A9 2.06460 0.00085 0.00000 0.01143 0.01011 2.07471 A10 1.78977 0.00076 0.00000 -0.04383 -0.04308 1.74669 A11 1.63117 -0.00119 0.00000 -0.02915 -0.02899 1.60218 A12 1.99685 -0.00051 0.00000 0.00300 0.00092 1.99777 A13 1.81234 0.00089 0.00000 -0.01839 -0.01832 1.79402 A14 1.67596 -0.00291 0.00000 -0.04179 -0.04139 1.63456 A15 1.74132 0.00112 0.00000 -0.02333 -0.02313 1.71818 A16 2.04331 0.00031 0.00000 0.02519 0.02393 2.06724 A17 2.09155 0.00020 0.00000 0.01360 0.01266 2.10421 A18 1.99449 -0.00010 0.00000 0.00868 0.00711 2.00160 A19 2.06824 0.00555 0.00000 0.02746 0.02702 2.09526 A20 2.05767 -0.00304 0.00000 -0.00538 -0.00597 2.05169 A21 2.04817 -0.00161 0.00000 0.00213 0.00166 2.04982 A22 2.07760 -0.00061 0.00000 -0.00555 -0.00572 2.07188 A23 2.08017 -0.00056 0.00000 -0.00741 -0.00727 2.07290 A24 1.98669 0.00036 0.00000 0.01645 0.01637 2.00306 A25 1.79856 0.00032 0.00000 -0.02247 -0.02260 1.77596 A26 1.73095 0.00188 0.00000 0.01105 0.01118 1.74213 A27 1.65012 -0.00057 0.00000 -0.02005 -0.02051 1.62961 A28 1.84227 -0.00197 0.00000 -0.02857 -0.02837 1.81390 A29 1.61581 -0.00020 0.00000 0.00047 0.00014 1.61595 A30 1.74123 0.00384 0.00000 0.02524 0.02505 1.76628 D1 3.07328 0.00057 0.00000 0.05732 0.05727 3.13056 D2 0.41875 0.00014 0.00000 0.00161 0.00155 0.42030 D3 -0.61724 -0.00103 0.00000 0.09322 0.09309 -0.52415 D4 3.01141 -0.00146 0.00000 0.03751 0.03737 3.04877 D5 -1.07420 0.00203 0.00000 -0.01514 -0.01531 -1.08951 D6 -3.04706 0.00154 0.00000 0.03406 0.03475 -3.01231 D7 0.70788 0.00031 0.00000 -0.05903 -0.05948 0.64840 D8 1.58009 0.00228 0.00000 0.04032 0.04020 1.62028 D9 -0.39277 0.00179 0.00000 0.08952 0.09026 -0.30252 D10 -2.92102 0.00055 0.00000 -0.00356 -0.00398 -2.92500 D11 -0.11975 0.00124 0.00000 -0.02979 -0.02991 -0.14967 D12 1.97158 0.00080 0.00000 -0.02224 -0.02232 1.94925 D13 -2.28781 0.00022 0.00000 -0.02811 -0.02805 -2.31585 D14 2.03834 0.00169 0.00000 -0.01458 -0.01470 2.02364 D15 -2.15351 0.00125 0.00000 -0.00704 -0.00711 -2.16062 D16 -0.12971 0.00067 0.00000 -0.01290 -0.01283 -0.14254 D17 -2.22110 0.00096 0.00000 -0.02723 -0.02714 -2.24825 D18 -0.12977 0.00052 0.00000 -0.01969 -0.01955 -0.14933 D19 1.89403 -0.00006 0.00000 -0.02555 -0.02528 1.86875 D20 1.16393 -0.00126 0.00000 0.04541 0.04533 1.20925 D21 -1.48060 -0.00267 0.00000 -0.00630 -0.00635 -1.48695 D22 -0.65679 0.00155 0.00000 0.09619 0.09666 -0.56013 D23 2.98186 0.00014 0.00000 0.04448 0.04498 3.02685 D24 3.08459 0.00086 0.00000 0.00989 0.00953 3.09412 D25 0.44006 -0.00056 0.00000 -0.04182 -0.04214 0.39792 D26 0.71904 0.00023 0.00000 -0.02514 -0.02513 0.69391 D27 -2.99722 -0.00119 0.00000 -0.01331 -0.01353 -3.01074 D28 -2.91693 0.00122 0.00000 0.02410 0.02433 -2.89260 D29 -0.35000 -0.00020 0.00000 0.03594 0.03593 -0.31407 D30 1.17864 -0.00218 0.00000 0.04933 0.04954 1.22817 D31 -1.47590 -0.00261 0.00000 -0.00638 -0.00618 -1.48208 D32 -0.11062 0.00091 0.00000 -0.03682 -0.03686 -0.14748 D33 -2.22462 0.00207 0.00000 -0.02478 -0.02494 -2.24956 D34 2.05640 0.00125 0.00000 -0.04496 -0.04521 2.01118 D35 -2.26053 -0.00050 0.00000 -0.05708 -0.05698 -2.31751 D36 1.90866 0.00066 0.00000 -0.04504 -0.04506 1.86360 D37 -0.09352 -0.00016 0.00000 -0.06522 -0.06533 -0.15885 D38 2.00934 -0.00112 0.00000 -0.06476 -0.06448 1.94486 D39 -0.10466 0.00004 0.00000 -0.05273 -0.05256 -0.15722 D40 -2.10683 -0.00078 0.00000 -0.07290 -0.07283 -2.17966 D41 -1.06123 0.00195 0.00000 -0.00557 -0.00565 -1.06688 D42 1.58599 0.00294 0.00000 0.04368 0.04380 1.62979 Item Value Threshold Converged? Maximum Force 0.010058 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.126738 0.001800 NO RMS Displacement 0.032628 0.001200 NO Predicted change in Energy=-1.406470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563414 2.693686 -0.110462 2 6 0 1.361446 1.566003 -0.090932 3 6 0 0.875299 0.348692 -0.525310 4 6 0 -0.693942 -0.044638 0.808801 5 6 0 -0.547291 0.951101 1.755704 6 6 0 -0.813380 2.270948 1.422592 7 1 0 0.940670 3.636572 0.237228 8 1 0 2.177516 1.550807 0.613857 9 1 0 0.143192 0.771915 2.565957 10 1 0 -1.655831 2.483989 0.791272 11 1 0 -0.577379 3.041170 2.133222 12 1 0 -0.200193 2.765565 -0.863082 13 1 0 1.459161 -0.543188 -0.396817 14 1 0 0.209208 0.326909 -1.368215 15 1 0 -1.453374 0.071426 0.057374 16 1 0 -0.448647 -1.063115 1.044930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381631 0.000000 3 C 2.401743 1.380895 0.000000 4 C 3.150303 2.761938 2.096921 0.000000 5 C 2.784392 2.726067 2.754938 1.381893 0.000000 6 C 2.103454 2.741818 3.215747 2.398529 1.386998 7 H 1.073426 2.138223 3.375780 4.068164 3.425136 8 H 2.106213 1.078392 2.106787 3.290702 3.014637 9 H 3.321597 3.028824 3.204845 2.110723 1.079531 10 H 2.404609 3.274895 3.563636 2.705456 2.123377 11 H 2.540919 3.298790 4.053086 3.360043 2.124103 12 H 1.074570 2.115155 2.666842 3.306996 3.204808 13 H 3.370714 2.133495 1.073711 2.517523 3.300318 14 H 2.703524 2.120014 1.074542 2.386028 3.274260 15 H 3.312378 3.190449 2.416426 1.074640 2.116397 16 H 4.058664 3.388050 2.492325 1.073882 2.138223 6 7 8 9 10 6 C 0.000000 7 H 2.519267 0.000000 8 H 3.180898 2.453987 0.000000 9 H 2.114099 3.776931 2.925037 0.000000 10 H 1.074092 2.894345 3.949285 3.052407 0.000000 11 H 1.074213 2.500754 3.481250 2.419918 1.809513 12 H 2.417632 1.808564 3.051309 3.981314 2.221498 13 H 4.048957 4.259253 2.433580 3.498471 4.503168 14 H 3.551560 3.750514 3.049717 3.959811 3.576975 15 H 2.666704 4.298146 3.960001 3.054947 2.529833 16 H 3.375150 4.966855 3.730301 2.455837 3.755474 11 12 13 14 15 11 H 0.000000 12 H 3.032501 0.000000 13 H 4.836963 3.730778 0.000000 14 H 4.499555 2.523848 1.806395 0.000000 15 H 3.727719 3.110641 3.011129 2.204939 0.000000 16 H 4.248071 4.284977 2.447180 2.861505 1.808847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950073 1.262968 0.250647 2 6 0 -1.349863 0.128322 -0.428800 3 6 0 -1.149271 -1.126463 0.111707 4 6 0 0.938540 -1.258445 0.255593 5 6 0 1.363741 -0.131980 -0.422572 6 6 0 1.144688 1.127146 0.116297 7 1 0 -1.098108 2.236614 -0.176371 8 1 0 -1.431633 0.198463 -1.501797 9 1 0 1.465655 -0.203428 -1.494904 10 1 0 1.270129 1.264609 1.174145 11 1 0 1.372011 1.991333 -0.479890 12 1 0 -0.946104 1.239713 1.324958 13 1 0 -1.353328 -2.004748 -0.471243 14 1 0 -1.264588 -1.259268 1.171757 15 1 0 0.934561 -1.238019 1.330031 16 1 0 1.064828 -2.234555 -0.173921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509155 3.8841528 2.4528172 Standard basis: 3-21G (6D, 7F) There are 74 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 230.4675398689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.600733393 A.U. after 14 cycles Convg = 0.5640D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001057370 -0.000323319 0.001415031 2 6 0.002136702 0.000947379 -0.001752274 3 6 -0.000947835 -0.001168129 -0.001437158 4 6 -0.000139842 -0.002682719 0.004635177 5 6 -0.000691474 0.001477145 -0.002825965 6 6 -0.000470479 -0.001476984 0.004731126 7 1 0.000769716 -0.000374191 0.000771398 8 1 0.001014950 0.001121332 -0.003425141 9 1 -0.003686049 -0.000568402 -0.000329416 10 1 0.000429928 0.000449488 -0.000969430 11 1 -0.001356702 0.000643887 0.000039178 12 1 0.000987551 0.000857840 -0.001399530 13 1 0.002039499 0.001121983 -0.001010488 14 1 0.000414456 0.000218484 -0.000383181 15 1 -0.000701506 -0.000378414 0.000470857 16 1 -0.000856285 0.000134620 0.001469816 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731126 RMS 0.001629249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006586426 RMS 0.001410688 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20944 0.00411 0.01060 0.01247 0.01907 Eigenvalues --- 0.02166 0.02345 0.02647 0.02732 0.03337 Eigenvalues --- 0.04212 0.04558 0.04898 0.05576 0.05629 Eigenvalues --- 0.05811 0.06252 0.06426 0.06747 0.07274 Eigenvalues --- 0.07404 0.08529 0.09406 0.11612 0.14693 Eigenvalues --- 0.16015 0.18850 0.27989 0.32805 0.33408 Eigenvalues --- 0.35358 0.35506 0.35548 0.35827 0.36057 Eigenvalues --- 0.36079 0.36231 0.36254 0.39295 0.40733 Eigenvalues --- 0.43609 0.543121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56740 -0.56305 0.23665 -0.23588 -0.23252 R4 D25 D6 D9 D24 1 0.23152 0.10658 -0.10385 -0.10270 0.09997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05951 -0.23252 -0.00074 -0.20944 2 R2 0.00432 0.00205 -0.00141 0.00411 3 R3 0.00347 0.00373 -0.00039 0.01060 4 R4 -0.06099 0.23152 0.00127 0.01247 5 R5 0.00002 -0.00082 -0.00004 0.01907 6 R6 0.58041 -0.56305 0.00036 0.02166 7 R7 -0.00426 -0.00179 -0.00053 0.02345 8 R8 -0.00341 -0.00362 0.00014 0.02647 9 R9 -0.05965 0.23665 0.00013 0.02732 10 R10 -0.00341 -0.00352 -0.00135 0.03337 11 R11 -0.00426 -0.00194 -0.00093 0.04212 12 R12 0.06131 -0.23588 -0.00184 0.04558 13 R13 0.00002 -0.00172 0.00014 0.04898 14 R14 0.00347 0.00360 -0.00116 0.05576 15 R15 0.00432 0.00232 -0.00056 0.05629 16 R16 -0.57947 0.56740 -0.00197 0.05811 17 A1 -0.04470 0.03480 0.00030 0.06252 18 A2 -0.01760 0.02597 0.00039 0.06426 19 A3 -0.01851 -0.00596 -0.00209 0.06747 20 A4 0.00887 -0.00777 0.00009 0.07274 21 A5 -0.01477 0.01358 0.00101 0.07404 22 A6 0.00619 -0.00668 0.00096 0.08529 23 A7 -0.10842 0.08463 0.00019 0.09406 24 A8 0.04159 -0.03339 -0.00010 0.11612 25 A9 0.02212 -0.02862 -0.00244 0.14693 26 A10 -0.04252 0.00904 0.00129 0.16015 27 A11 -0.00972 0.01891 -0.00286 0.18850 28 A12 0.01796 0.00540 -0.00097 0.27989 29 A13 -0.10900 0.09697 0.00328 0.32805 30 A14 -0.00779 0.01947 -0.00050 0.33408 31 A15 -0.04436 0.00181 0.00001 0.35358 32 A16 0.01847 -0.03341 -0.00010 0.35506 33 A17 0.04422 -0.03200 -0.00002 0.35548 34 A18 0.01821 0.00642 0.00042 0.35827 35 A19 -0.00867 0.00703 -0.00014 0.36057 36 A20 0.01446 -0.00598 0.00006 0.36079 37 A21 -0.00584 -0.00339 -0.00025 0.36231 38 A22 -0.02483 0.03461 0.00016 0.36254 39 A23 -0.04485 0.03123 0.00005 0.39295 40 A24 -0.02037 -0.00344 -0.00177 0.40733 41 A25 0.10746 -0.08702 0.00589 0.43609 42 A26 0.04447 0.00335 -0.00928 0.54312 43 A27 0.00916 -0.02684 0.000001000.00000 44 A28 0.10844 -0.09069 0.000001000.00000 45 A29 0.01045 -0.02022 0.000001000.00000 46 A30 0.04447 -0.00267 0.000001000.00000 47 D1 0.16664 -0.09045 0.000001000.00000 48 D2 0.16461 -0.08679 0.000001000.00000 49 D3 -0.01278 0.02599 0.000001000.00000 50 D4 -0.01481 0.02965 0.000001000.00000 51 D5 0.05731 -0.04827 0.000001000.00000 52 D6 0.16762 -0.10385 0.000001000.00000 53 D7 -0.01185 0.01540 0.000001000.00000 54 D8 0.05436 -0.04712 0.000001000.00000 55 D9 0.16467 -0.10270 0.000001000.00000 56 D10 -0.01479 0.01655 0.000001000.00000 57 D11 0.00676 0.00062 0.000001000.00000 58 D12 0.00125 -0.00847 0.000001000.00000 59 D13 0.01201 0.00215 0.000001000.00000 60 D14 -0.00596 -0.00030 0.000001000.00000 61 D15 -0.01147 -0.00939 0.000001000.00000 62 D16 -0.00070 0.00123 0.000001000.00000 63 D17 0.00532 0.01029 0.000001000.00000 64 D18 -0.00019 0.00120 0.000001000.00000 65 D19 0.01057 0.01182 0.000001000.00000 66 D20 -0.05430 0.04415 0.000001000.00000 67 D21 -0.05286 0.05077 0.000001000.00000 68 D22 0.01387 -0.02560 0.000001000.00000 69 D23 0.01530 -0.01899 0.000001000.00000 70 D24 -0.16591 0.09997 0.000001000.00000 71 D25 -0.16448 0.10658 0.000001000.00000 72 D26 0.01034 -0.01945 0.000001000.00000 73 D27 -0.16686 0.09778 0.000001000.00000 74 D28 0.01395 -0.02670 0.000001000.00000 75 D29 -0.16325 0.09053 0.000001000.00000 76 D30 0.05561 -0.04863 0.000001000.00000 77 D31 0.05358 -0.04497 0.000001000.00000 78 D32 -0.00586 0.01139 0.000001000.00000 79 D33 -0.00457 -0.00060 0.000001000.00000 80 D34 0.00737 0.00822 0.000001000.00000 81 D35 -0.01182 0.00316 0.000001000.00000 82 D36 -0.01054 -0.00883 0.000001000.00000 83 D37 0.00141 -0.00001 0.000001000.00000 84 D38 -0.00147 0.01470 0.000001000.00000 85 D39 -0.00019 0.00270 0.000001000.00000 86 D40 0.01176 0.01153 0.000001000.00000 87 D41 -0.05892 0.04723 0.000001000.00000 88 D42 -0.05531 0.03998 0.000001000.00000 RFO step: Lambda0=2.642639520D-06 Lambda=-1.23044094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03577792 RMS(Int)= 0.00062913 Iteration 2 RMS(Cart)= 0.00068868 RMS(Int)= 0.00020496 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00020496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00045 0.00000 -0.00840 -0.00835 2.60256 R2 2.02848 0.00019 0.00000 -0.00019 -0.00019 2.02829 R3 2.03064 0.00034 0.00000 0.00009 0.00009 2.03073 R4 2.60951 0.00181 0.00000 0.01287 0.01273 2.62224 R5 2.03787 -0.00149 0.00000 0.00004 0.00004 2.03791 R6 3.96261 0.00659 0.00000 0.07185 0.07183 4.03444 R7 2.02902 0.00006 0.00000 0.00071 0.00071 2.02973 R8 2.03059 0.00004 0.00000 -0.00119 -0.00119 2.02940 R9 2.61140 -0.00075 0.00000 -0.00362 -0.00346 2.60794 R10 2.03077 0.00013 0.00000 0.00020 0.00020 2.03097 R11 2.02934 0.00000 0.00000 -0.00049 -0.00049 2.02886 R12 2.62105 -0.00022 0.00000 -0.00402 -0.00404 2.61700 R13 2.04002 -0.00251 0.00000 -0.00376 -0.00376 2.03626 R14 2.02974 0.00032 0.00000 -0.00025 -0.00025 2.02949 R15 2.02997 0.00019 0.00000 0.00000 0.00000 2.02997 R16 3.97495 0.00403 0.00000 0.04291 0.04290 4.01785 A1 2.10524 -0.00073 0.00000 0.01139 0.01124 2.11648 A2 2.06570 -0.00037 0.00000 -0.00184 -0.00177 2.06393 A3 2.00188 0.00031 0.00000 0.00422 0.00391 2.00579 A4 2.10798 0.00079 0.00000 -0.00305 -0.00339 2.10458 A5 2.04636 -0.00048 0.00000 0.01449 0.01429 2.06065 A6 2.04832 -0.00040 0.00000 0.00510 0.00477 2.05308 A7 1.80152 0.00014 0.00000 0.00186 0.00156 1.80308 A8 2.09806 -0.00206 0.00000 -0.02827 -0.02841 2.06965 A9 2.07471 0.00085 0.00000 0.00603 0.00592 2.08063 A10 1.74669 0.00270 0.00000 0.04192 0.04228 1.78898 A11 1.60218 -0.00092 0.00000 -0.01773 -0.01751 1.58467 A12 1.99777 0.00033 0.00000 0.01024 0.01023 2.00799 A13 1.79402 0.00070 0.00000 -0.01276 -0.01267 1.78135 A14 1.63456 -0.00125 0.00000 0.00593 0.00565 1.64021 A15 1.71818 0.00218 0.00000 0.02340 0.02348 1.74166 A16 2.06724 -0.00067 0.00000 -0.01242 -0.01242 2.05482 A17 2.10421 -0.00035 0.00000 -0.00310 -0.00311 2.10110 A18 2.00160 0.00019 0.00000 0.00802 0.00783 2.00943 A19 2.09526 0.00249 0.00000 0.01268 0.01208 2.10734 A20 2.05169 -0.00124 0.00000 0.00541 0.00504 2.05674 A21 2.04982 -0.00098 0.00000 0.00387 0.00334 2.05316 A22 2.07188 0.00046 0.00000 0.02431 0.02373 2.09561 A23 2.07290 0.00008 0.00000 0.00516 0.00504 2.07794 A24 2.00306 -0.00038 0.00000 -0.00213 -0.00287 2.00020 A25 1.77596 0.00197 0.00000 0.00463 0.00442 1.78038 A26 1.74213 0.00066 0.00000 -0.02212 -0.02189 1.72024 A27 1.62961 -0.00111 0.00000 -0.01161 -0.01164 1.61797 A28 1.81390 -0.00009 0.00000 -0.00301 -0.00316 1.81073 A29 1.61595 -0.00150 0.00000 -0.04171 -0.04128 1.57467 A30 1.76628 0.00124 0.00000 -0.00696 -0.00693 1.75935 D1 3.13056 -0.00071 0.00000 -0.00769 -0.00782 3.12274 D2 0.42030 -0.00040 0.00000 -0.05102 -0.05118 0.36911 D3 -0.52415 -0.00233 0.00000 0.02313 0.02315 -0.50100 D4 3.04877 -0.00202 0.00000 -0.02020 -0.02021 3.02856 D5 -1.08951 0.00200 0.00000 0.02583 0.02579 -1.06372 D6 -3.01231 -0.00051 0.00000 -0.01463 -0.01436 -3.02667 D7 0.64840 0.00127 0.00000 0.00787 0.00783 0.65622 D8 1.62028 0.00167 0.00000 0.07144 0.07125 1.69153 D9 -0.30252 -0.00084 0.00000 0.03098 0.03110 -0.27141 D10 -2.92500 0.00094 0.00000 0.05347 0.05329 -2.87171 D11 -0.14967 0.00164 0.00000 -0.03293 -0.03306 -0.18273 D12 1.94925 0.00072 0.00000 -0.04678 -0.04695 1.90230 D13 -2.31585 0.00097 0.00000 -0.03411 -0.03416 -2.35001 D14 2.02364 0.00054 0.00000 -0.04608 -0.04600 1.97764 D15 -2.16062 -0.00039 0.00000 -0.05993 -0.05989 -2.22052 D16 -0.14254 -0.00013 0.00000 -0.04726 -0.04710 -0.18964 D17 -2.24825 0.00101 0.00000 -0.03439 -0.03446 -2.28271 D18 -0.14933 0.00008 0.00000 -0.04824 -0.04836 -0.19768 D19 1.86875 0.00033 0.00000 -0.03557 -0.03556 1.83319 D20 1.20925 -0.00244 0.00000 0.01638 0.01622 1.22547 D21 -1.48695 -0.00282 0.00000 -0.03791 -0.03812 -1.52508 D22 -0.56013 -0.00114 0.00000 0.02120 0.02111 -0.53902 D23 3.02685 -0.00152 0.00000 -0.03309 -0.03323 2.99362 D24 3.09412 0.00060 0.00000 0.03516 0.03513 3.12926 D25 0.39792 0.00022 0.00000 -0.01913 -0.01921 0.37871 D26 0.69391 -0.00047 0.00000 -0.02923 -0.02958 0.66433 D27 -3.01074 -0.00029 0.00000 0.02194 0.02199 -2.98875 D28 -2.89260 -0.00015 0.00000 0.02538 0.02507 -2.86753 D29 -0.31407 0.00002 0.00000 0.07655 0.07664 -0.23743 D30 1.22817 -0.00260 0.00000 0.01161 0.01148 1.23966 D31 -1.48208 -0.00229 0.00000 -0.03172 -0.03188 -1.51397 D32 -0.14748 0.00024 0.00000 -0.04386 -0.04393 -0.19141 D33 -2.24956 0.00025 0.00000 -0.05566 -0.05573 -2.30529 D34 2.01118 0.00082 0.00000 -0.04235 -0.04258 1.96860 D35 -2.31751 0.00008 0.00000 -0.04960 -0.04953 -2.36704 D36 1.86360 0.00009 0.00000 -0.06140 -0.06133 1.80227 D37 -0.15885 0.00067 0.00000 -0.04809 -0.04818 -0.20703 D38 1.94486 -0.00008 0.00000 -0.04807 -0.04814 1.89672 D39 -0.15722 -0.00007 0.00000 -0.05988 -0.05994 -0.21716 D40 -2.17966 0.00050 0.00000 -0.04657 -0.04679 -2.22646 D41 -1.06688 0.00122 0.00000 0.01374 0.01364 -1.05324 D42 1.62979 0.00153 0.00000 0.06835 0.06829 1.69808 Item Value Threshold Converged? Maximum Force 0.006586 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.125815 0.001800 NO RMS Displacement 0.035806 0.001200 NO Predicted change in Energy=-6.681242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557526 2.687739 -0.125497 2 6 0 1.373059 1.578249 -0.099834 3 6 0 0.900804 0.344878 -0.525615 4 6 0 -0.719813 -0.047752 0.807569 5 6 0 -0.558846 0.941352 1.756427 6 6 0 -0.810878 2.267353 1.446532 7 1 0 0.906014 3.643306 0.217250 8 1 0 2.219738 1.586231 0.568033 9 1 0 0.093417 0.738028 2.589680 10 1 0 -1.633157 2.523072 0.804771 11 1 0 -0.543251 3.028776 2.155435 12 1 0 -0.223209 2.728270 -0.862796 13 1 0 1.525739 -0.518490 -0.392520 14 1 0 0.237434 0.300371 -1.368971 15 1 0 -1.472779 0.099053 0.054863 16 1 0 -0.511931 -1.072592 1.050793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377215 0.000000 3 C 2.401444 1.387630 0.000000 4 C 3.159924 2.801316 2.134933 0.000000 5 C 2.799606 2.753834 2.773820 1.380061 0.000000 6 C 2.126154 2.763276 3.242704 2.403389 1.384859 7 H 1.073325 2.140825 3.381050 4.076235 3.437359 8 H 2.111221 1.078414 2.115800 3.371682 3.090094 9 H 3.374753 3.094663 3.242145 2.110619 1.077543 10 H 2.385709 3.278465 3.596584 2.728249 2.135798 11 H 2.555516 3.295832 4.059141 3.363471 2.125274 12 H 1.074616 2.110150 2.656625 3.277657 3.188427 13 H 3.359857 2.122567 1.074087 2.589268 3.330857 14 H 2.710759 2.129161 1.073914 2.403089 3.288318 15 H 3.294839 3.211035 2.455867 1.074744 2.107145 16 H 4.082583 3.450230 2.547568 1.073625 2.134500 6 7 8 9 10 6 C 0.000000 7 H 2.520337 0.000000 8 H 3.228052 2.465863 0.000000 9 H 2.112669 3.837887 3.054136 0.000000 10 H 1.073962 2.836810 3.972218 3.058323 0.000000 11 H 1.074212 2.496913 3.497841 2.416907 1.807740 12 H 2.427097 1.810783 3.052789 3.997613 2.193363 13 H 4.074655 4.251637 2.415398 3.538913 4.545682 14 H 3.590966 3.760095 3.055316 3.985374 3.628315 15 H 2.660147 4.271622 4.013692 3.047385 2.542431 16 H 3.376568 4.994502 3.842448 2.452135 3.774451 11 12 13 14 15 11 H 0.000000 12 H 3.049992 0.000000 13 H 4.832793 3.717718 0.000000 14 H 4.524942 2.522519 1.812104 0.000000 15 H 3.722862 3.052263 3.093965 2.234426 0.000000 16 H 4.247639 4.265178 2.557788 2.881290 1.813245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969162 1.245167 0.270052 2 6 0 -1.369404 0.125336 -0.424574 3 6 0 -1.154184 -1.142805 0.096019 4 6 0 0.971094 -1.248930 0.268849 5 6 0 1.373161 -0.123517 -0.421336 6 6 0 1.147205 1.141651 0.094539 7 1 0 -1.114694 2.230449 -0.130033 8 1 0 -1.506542 0.211685 -1.490741 9 1 0 1.518221 -0.210833 -1.485494 10 1 0 1.247490 1.318591 1.149066 11 1 0 1.340199 1.999061 -0.523145 12 1 0 -0.933670 1.192697 1.342799 13 1 0 -1.380436 -1.995185 -0.517105 14 1 0 -1.262973 -1.300995 1.152633 15 1 0 0.961096 -1.200246 1.342444 16 1 0 1.139047 -2.226632 -0.141713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505083 3.7996040 2.4195452 Standard basis: 3-21G (6D, 7F) There are 74 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 229.5397131386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601080819 A.U. after 12 cycles Convg = 0.6565D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465902 0.001577436 0.002381073 2 6 -0.000369904 -0.003681100 -0.004088064 3 6 0.001531350 0.002695817 0.002596497 4 6 0.001375445 -0.001241457 0.002536333 5 6 -0.002954024 0.003498380 -0.000616445 6 6 0.001762337 -0.000237498 0.002113373 7 1 0.001620724 -0.000395916 -0.000250548 8 1 -0.000815936 0.000879074 -0.002083044 9 1 -0.001198650 -0.000165697 -0.000659174 10 1 -0.000422934 -0.001596762 0.000262860 11 1 -0.001996108 -0.000043846 0.000904000 12 1 0.000999997 0.001080274 -0.000949422 13 1 -0.000990920 -0.001019573 -0.000890082 14 1 0.000054563 0.000094755 -0.000054025 15 1 0.000620017 -0.001435466 -0.001169589 16 1 0.000318142 -0.000008421 -0.000033743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088064 RMS 0.001593636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003778742 RMS 0.001018295 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 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20938 0.00610 0.01053 0.01399 0.01907 Eigenvalues --- 0.02165 0.02346 0.02659 0.02755 0.03362 Eigenvalues --- 0.04173 0.04622 0.04938 0.05565 0.05639 Eigenvalues --- 0.05957 0.06254 0.06511 0.06853 0.07394 Eigenvalues --- 0.07437 0.08538 0.09476 0.11849 0.14699 Eigenvalues --- 0.16171 0.18897 0.28023 0.32798 0.33417 Eigenvalues --- 0.35359 0.35507 0.35548 0.35829 0.36057 Eigenvalues --- 0.36079 0.36231 0.36255 0.39209 0.40859 Eigenvalues --- 0.43590 0.543831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.57276 -0.55537 0.23654 -0.23599 -0.23354 R4 D25 D6 D24 D27 1 0.23156 0.10478 -0.10443 0.10189 0.09963 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05928 -0.23354 0.00131 -0.20938 2 R2 0.00426 0.00196 -0.00016 0.00610 3 R3 0.00341 0.00367 -0.00002 0.01053 4 R4 -0.06124 0.23156 -0.00046 0.01399 5 R5 -0.00002 -0.00070 0.00004 0.01907 6 R6 0.57970 -0.55537 0.00012 0.02165 7 R7 -0.00432 -0.00182 -0.00031 0.02346 8 R8 -0.00348 -0.00372 -0.00035 0.02659 9 R9 -0.05970 0.23654 -0.00053 0.02755 10 R10 -0.00347 -0.00356 0.00091 0.03362 11 R11 -0.00433 -0.00199 0.00072 0.04173 12 R12 0.06126 -0.23599 0.00008 0.04622 13 R13 -0.00002 -0.00187 -0.00155 0.04938 14 R14 0.00341 0.00350 0.00030 0.05565 15 R15 0.00426 0.00229 0.00048 0.05639 16 R16 -0.58071 0.57276 -0.00108 0.05957 17 A1 -0.04325 0.03522 0.00015 0.06254 18 A2 -0.01563 0.02500 -0.00108 0.06511 19 A3 -0.01688 -0.00677 0.00126 0.06853 20 A4 0.01030 -0.00920 -0.00039 0.07394 21 A5 -0.01577 0.01596 0.00176 0.07437 22 A6 0.00546 -0.00601 0.00085 0.08538 23 A7 -0.10726 0.08309 0.00091 0.09476 24 A8 0.04449 -0.03616 0.00043 0.11849 25 A9 0.02248 -0.02836 0.00024 0.14699 26 A10 -0.04467 0.01306 -0.00116 0.16171 27 A11 -0.01073 0.01683 0.00054 0.18897 28 A12 0.01930 0.00510 0.00089 0.28023 29 A13 -0.10847 0.09620 0.00189 0.32798 30 A14 -0.00895 0.01992 0.00053 0.33417 31 A15 -0.04533 0.00348 -0.00012 0.35359 32 A16 0.01832 -0.03391 0.00015 0.35507 33 A17 0.04622 -0.03392 -0.00004 0.35548 34 A18 0.01947 0.00648 -0.00015 0.35829 35 A19 -0.01033 0.00929 -0.00002 0.36057 36 A20 0.01555 -0.00619 -0.00010 0.36079 37 A21 -0.00544 -0.00378 0.00008 0.36231 38 A22 -0.02107 0.03318 -0.00013 0.36255 39 A23 -0.04212 0.02956 0.00043 0.39209 40 A24 -0.01720 -0.00491 0.00210 0.40859 41 A25 0.10887 -0.08822 0.00344 0.43590 42 A26 0.04362 0.00315 -0.00728 0.54383 43 A27 0.00777 -0.02995 0.000001000.00000 44 A28 0.10849 -0.09034 0.000001000.00000 45 A29 0.00830 -0.02186 0.000001000.00000 46 A30 0.04385 -0.00365 0.000001000.00000 47 D1 0.16629 -0.08951 0.000001000.00000 48 D2 0.16524 -0.09045 0.000001000.00000 49 D3 -0.01438 0.03301 0.000001000.00000 50 D4 -0.01543 0.03206 0.000001000.00000 51 D5 0.05938 -0.04857 0.000001000.00000 52 D6 0.16693 -0.10443 0.000001000.00000 53 D7 -0.01060 0.01224 0.000001000.00000 54 D8 0.05583 -0.04289 0.000001000.00000 55 D9 0.16339 -0.09875 0.000001000.00000 56 D10 -0.01414 0.01792 0.000001000.00000 57 D11 0.00827 -0.00285 0.000001000.00000 58 D12 0.00306 -0.01322 0.000001000.00000 59 D13 0.01364 -0.00147 0.000001000.00000 60 D14 -0.00718 -0.00210 0.000001000.00000 61 D15 -0.01240 -0.01246 0.000001000.00000 62 D16 -0.00181 -0.00072 0.000001000.00000 63 D17 0.00451 0.00904 0.000001000.00000 64 D18 -0.00071 -0.00133 0.000001000.00000 65 D19 0.00988 0.01041 0.000001000.00000 66 D20 -0.05440 0.04535 0.000001000.00000 67 D21 -0.05274 0.04824 0.000001000.00000 68 D22 0.01290 -0.02273 0.000001000.00000 69 D23 0.01456 -0.01985 0.000001000.00000 70 D24 -0.16591 0.10189 0.000001000.00000 71 D25 -0.16425 0.10478 0.000001000.00000 72 D26 0.01278 -0.02443 0.000001000.00000 73 D27 -0.16660 0.09963 0.000001000.00000 74 D28 0.01567 -0.02784 0.000001000.00000 75 D29 -0.16371 0.09622 0.000001000.00000 76 D30 0.05329 -0.04584 0.000001000.00000 77 D31 0.05224 -0.04679 0.000001000.00000 78 D32 -0.00801 0.01008 0.000001000.00000 79 D33 -0.00500 -0.00441 0.000001000.00000 80 D34 0.00671 0.00560 0.000001000.00000 81 D35 -0.01330 0.00022 0.000001000.00000 82 D36 -0.01028 -0.01426 0.000001000.00000 83 D37 0.00142 -0.00425 0.000001000.00000 84 D38 -0.00302 0.01241 0.000001000.00000 85 D39 -0.00001 -0.00208 0.000001000.00000 86 D40 0.01170 0.00793 0.000001000.00000 87 D41 -0.05761 0.04695 0.000001000.00000 88 D42 -0.05472 0.04354 0.000001000.00000 RFO step: Lambda0=8.177348236D-06 Lambda=-4.12477304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01000219 RMS(Int)= 0.00008012 Iteration 2 RMS(Cart)= 0.00006960 RMS(Int)= 0.00004482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60256 0.00075 0.00000 0.00704 0.00705 2.60961 R2 2.02829 0.00009 0.00000 0.00037 0.00037 2.02866 R3 2.03073 -0.00003 0.00000 0.00020 0.00020 2.03093 R4 2.62224 -0.00205 0.00000 -0.00663 -0.00664 2.61560 R5 2.03791 -0.00192 0.00000 0.00008 0.00008 2.03798 R6 4.03444 0.00047 0.00000 -0.02427 -0.02426 4.01018 R7 2.02973 0.00013 0.00000 0.00010 0.00010 2.02983 R8 2.02940 0.00000 0.00000 0.00020 0.00020 2.02960 R9 2.60794 0.00081 0.00000 0.00114 0.00116 2.60909 R10 2.03097 0.00019 0.00000 0.00026 0.00026 2.03124 R11 2.02886 0.00006 0.00000 0.00001 0.00001 2.02887 R12 2.61700 -0.00150 0.00000 0.00109 0.00108 2.61808 R13 2.03626 -0.00120 0.00000 -0.00017 -0.00017 2.03609 R14 2.02949 -0.00021 0.00000 0.00009 0.00009 2.02958 R15 2.02997 0.00007 0.00000 0.00034 0.00034 2.03031 R16 4.01785 0.00378 0.00000 -0.00915 -0.00916 4.00869 A1 2.11648 -0.00035 0.00000 -0.00809 -0.00821 2.10828 A2 2.06393 -0.00055 0.00000 -0.00090 -0.00092 2.06301 A3 2.00579 0.00013 0.00000 -0.00013 -0.00020 2.00559 A4 2.10458 0.00229 0.00000 0.00233 0.00232 2.10691 A5 2.06065 -0.00170 0.00000 -0.00752 -0.00751 2.05314 A6 2.05308 -0.00067 0.00000 0.00454 0.00453 2.05761 A7 1.80308 0.00030 0.00000 0.00406 0.00401 1.80709 A8 2.06965 0.00015 0.00000 0.00817 0.00819 2.07784 A9 2.08063 0.00040 0.00000 0.00300 0.00300 2.08362 A10 1.78898 0.00012 0.00000 -0.00698 -0.00699 1.78199 A11 1.58467 -0.00068 0.00000 -0.00694 -0.00693 1.57774 A12 2.00799 -0.00044 0.00000 -0.00674 -0.00680 2.00119 A13 1.78135 0.00071 0.00000 0.00605 0.00606 1.78741 A14 1.64021 -0.00160 0.00000 -0.01075 -0.01078 1.62943 A15 1.74166 0.00021 0.00000 -0.01053 -0.01053 1.73114 A16 2.05482 0.00033 0.00000 0.00819 0.00819 2.06302 A17 2.10110 0.00032 0.00000 0.00368 0.00367 2.10477 A18 2.00943 -0.00037 0.00000 -0.00457 -0.00470 2.00474 A19 2.10734 0.00245 0.00000 0.00189 0.00186 2.10920 A20 2.05674 -0.00151 0.00000 -0.00456 -0.00455 2.05219 A21 2.05316 -0.00097 0.00000 0.00002 0.00001 2.05318 A22 2.09561 -0.00027 0.00000 -0.00786 -0.00795 2.08766 A23 2.07794 -0.00060 0.00000 -0.00631 -0.00638 2.07156 A24 2.00020 0.00017 0.00000 0.00102 0.00077 2.00097 A25 1.78038 0.00030 0.00000 0.00383 0.00381 1.78419 A26 1.72024 0.00146 0.00000 0.01720 0.01727 1.73751 A27 1.61797 -0.00009 0.00000 -0.00125 -0.00124 1.61672 A28 1.81073 -0.00063 0.00000 -0.00068 -0.00071 1.81003 A29 1.57467 -0.00007 0.00000 0.01364 0.01368 1.58835 A30 1.75935 0.00223 0.00000 0.01479 0.01481 1.77416 D1 3.12274 0.00014 0.00000 0.00974 0.00968 3.13242 D2 0.36911 0.00056 0.00000 0.01066 0.01061 0.37973 D3 -0.50100 -0.00164 0.00000 -0.01144 -0.01143 -0.51243 D4 3.02856 -0.00123 0.00000 -0.01052 -0.01050 3.01806 D5 -1.06372 0.00121 0.00000 0.00421 0.00421 -1.05951 D6 -3.02667 0.00078 0.00000 0.00612 0.00612 -3.02054 D7 0.65622 0.00071 0.00000 -0.00065 -0.00066 0.65557 D8 1.69153 0.00057 0.00000 0.00070 0.00069 1.69222 D9 -0.27141 0.00015 0.00000 0.00261 0.00260 -0.26881 D10 -2.87171 0.00007 0.00000 -0.00416 -0.00418 -2.87589 D11 -0.18273 0.00089 0.00000 0.00688 0.00688 -0.17585 D12 1.90230 0.00092 0.00000 0.01357 0.01353 1.91583 D13 -2.35001 0.00021 0.00000 0.00472 0.00476 -2.34526 D14 1.97764 0.00123 0.00000 0.01467 0.01465 1.99229 D15 -2.22052 0.00127 0.00000 0.02136 0.02130 -2.19922 D16 -0.18964 0.00055 0.00000 0.01251 0.01252 -0.17712 D17 -2.28271 0.00062 0.00000 0.00510 0.00512 -2.27759 D18 -0.19768 0.00065 0.00000 0.01179 0.01177 -0.18592 D19 1.83319 -0.00006 0.00000 0.00294 0.00299 1.83618 D20 1.22547 -0.00137 0.00000 -0.00710 -0.00711 1.21835 D21 -1.52508 -0.00105 0.00000 0.00044 0.00042 -1.52466 D22 -0.53902 -0.00001 0.00000 -0.00060 -0.00060 -0.53962 D23 2.99362 0.00031 0.00000 0.00694 0.00693 3.00055 D24 3.12926 -0.00049 0.00000 -0.01434 -0.01434 3.11491 D25 0.37871 -0.00017 0.00000 -0.00680 -0.00681 0.37190 D26 0.66433 0.00095 0.00000 0.01730 0.01725 0.68158 D27 -2.98875 -0.00053 0.00000 -0.01092 -0.01087 -2.99962 D28 -2.86753 0.00051 0.00000 0.00878 0.00873 -2.85881 D29 -0.23743 -0.00097 0.00000 -0.01943 -0.01940 -0.25683 D30 1.23966 -0.00173 0.00000 -0.01095 -0.01096 1.22869 D31 -1.51397 -0.00132 0.00000 -0.01003 -0.01003 -1.52400 D32 -0.19141 0.00087 0.00000 0.00878 0.00878 -0.18263 D33 -2.30529 0.00127 0.00000 0.01313 0.01319 -2.29210 D34 1.96860 0.00090 0.00000 0.00779 0.00777 1.97637 D35 -2.36704 0.00062 0.00000 0.00996 0.00993 -2.35711 D36 1.80227 0.00102 0.00000 0.01431 0.01433 1.81660 D37 -0.20703 0.00065 0.00000 0.00898 0.00891 -0.19812 D38 1.89672 0.00033 0.00000 0.00818 0.00816 1.90487 D39 -0.21716 0.00072 0.00000 0.01253 0.01257 -0.20460 D40 -2.22646 0.00036 0.00000 0.00720 0.00714 -2.21932 D41 -1.05324 0.00151 0.00000 0.00393 0.00393 -1.04931 D42 1.69808 0.00108 0.00000 -0.00458 -0.00459 1.69349 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.035338 0.001800 NO RMS Displacement 0.010004 0.001200 NO Predicted change in Energy=-2.037063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558783 2.689573 -0.120208 2 6 0 1.372108 1.573704 -0.101558 3 6 0 0.895313 0.344206 -0.522011 4 6 0 -0.712843 -0.045743 0.806543 5 6 0 -0.561095 0.945818 1.755247 6 6 0 -0.812746 2.272001 1.443275 7 1 0 0.924714 3.642041 0.213475 8 1 0 2.221854 1.585079 0.562420 9 1 0 0.091509 0.743488 2.588359 10 1 0 -1.642137 2.519465 0.807377 11 1 0 -0.558491 3.028347 2.162731 12 1 0 -0.220909 2.737483 -0.858326 13 1 0 1.511038 -0.526266 -0.391862 14 1 0 0.224573 0.297496 -1.359532 15 1 0 -1.458541 0.090241 0.044428 16 1 0 -0.493263 -1.069091 1.045761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380946 0.000000 3 C 2.403216 1.384116 0.000000 4 C 3.155607 2.791823 2.122094 0.000000 5 C 2.795021 2.753042 2.769289 1.380673 0.000000 6 C 2.121306 2.765451 3.239785 2.405690 1.385430 7 H 1.073520 2.139492 3.378982 4.078366 3.443008 8 H 2.109904 1.078454 2.115530 3.366248 3.094559 9 H 3.367779 3.092709 3.237272 2.108255 1.077454 10 H 2.394452 3.287294 3.596898 2.728347 2.131542 11 H 2.564153 3.312130 4.065218 3.363494 2.122021 12 H 1.074724 2.113004 2.662111 3.280264 3.186935 13 H 3.364849 2.124489 1.074141 2.571522 3.327288 14 H 2.714710 2.127919 1.074018 2.385046 3.277109 15 H 3.294424 3.199148 2.434334 1.074884 2.112894 16 H 4.073554 3.432247 2.526551 1.073631 2.137249 6 7 8 9 10 6 C 0.000000 7 H 2.531439 0.000000 8 H 3.233661 2.456711 0.000000 9 H 2.113114 3.838739 3.057953 0.000000 10 H 1.074008 2.863847 3.982902 3.054753 0.000000 11 H 1.074393 2.525098 3.517718 2.413346 1.808379 12 H 2.421634 1.810921 3.051827 3.994153 2.200452 13 H 4.074065 4.252646 2.423570 3.536815 4.545015 14 H 3.581959 3.761719 3.056288 3.975231 3.621774 15 H 2.670936 4.280626 4.006016 3.049750 2.552827 16 H 3.379791 4.989802 3.827545 2.450921 3.775509 11 12 13 14 15 11 H 0.000000 12 H 3.053744 0.000000 13 H 4.841918 3.724149 0.000000 14 H 4.525160 2.530454 1.808304 0.000000 15 H 3.732260 3.058527 3.064120 2.201575 0.000000 16 H 4.247455 4.264942 2.525597 2.858021 1.810658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941203 -1.266311 0.265880 2 6 0 1.367046 -0.147364 -0.422326 3 6 0 1.170754 1.120033 0.098206 4 6 0 -0.939684 1.267484 0.264318 5 6 0 -1.370108 0.147965 -0.419546 6 6 0 -1.168437 -1.121482 0.097417 7 1 0 1.085297 -2.249420 -0.140541 8 1 0 1.508429 -0.238954 -1.487542 9 1 0 -1.512182 0.237463 -1.483835 10 1 0 -1.283133 -1.289459 1.151989 11 1 0 -1.395766 -1.971569 -0.519020 12 1 0 0.908262 -1.220492 1.339121 13 1 0 1.409296 1.975030 -0.506655 14 1 0 1.272457 1.276899 1.155828 15 1 0 -0.921047 1.230673 1.338410 16 1 0 -1.076268 2.247873 -0.151453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477077 3.8161479 2.4227601 Standard basis: 3-21G (6D, 7F) There are 74 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 229.6693995675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601342494 A.U. after 14 cycles Convg = 0.6959D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238584 -0.000326987 0.001952769 2 6 -0.000297724 0.000332327 -0.003155748 3 6 0.001151911 0.000504573 0.000790926 4 6 0.000619452 -0.001097516 0.002901480 5 6 -0.002444267 0.000955585 -0.001413536 6 6 0.001123635 -0.000610868 0.002377303 7 1 0.000802613 -0.000354975 0.000328367 8 1 -0.000707416 0.000179221 -0.002138136 9 1 -0.001248903 -0.000053427 -0.000392844 10 1 0.000083270 -0.000840163 -0.000338679 11 1 -0.001474540 0.000493548 0.000076527 12 1 0.001005070 0.001110996 -0.000919354 13 1 -0.000145054 -0.000330078 -0.000677196 14 1 0.000473658 0.000747311 -0.000310119 15 1 -0.000047003 -0.000814378 0.000011208 16 1 -0.000133286 0.000104832 0.000907032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003155748 RMS 0.001127531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002944447 RMS 0.000826177 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 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20948 0.00187 0.01077 0.01494 0.01896 Eigenvalues --- 0.02008 0.02302 0.02686 0.02846 0.03708 Eigenvalues --- 0.04100 0.04629 0.04979 0.05532 0.05679 Eigenvalues --- 0.06071 0.06264 0.06378 0.07182 0.07313 Eigenvalues --- 0.07504 0.08612 0.09535 0.11861 0.14691 Eigenvalues --- 0.16279 0.18920 0.28036 0.32328 0.33406 Eigenvalues --- 0.35358 0.35508 0.35547 0.35827 0.36057 Eigenvalues --- 0.36078 0.36231 0.36253 0.39174 0.41012 Eigenvalues --- 0.42415 0.510541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R4 1 0.56576 -0.56130 0.23697 -0.23545 0.23220 R1 D25 D6 D24 D27 1 -0.23219 0.10570 -0.10451 0.10273 0.10128 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05942 -0.23219 -0.00025 -0.20948 2 R2 0.00429 0.00194 0.00128 0.00187 3 R3 0.00344 0.00372 0.00026 0.01077 4 R4 -0.06117 0.23220 0.00086 0.01494 5 R5 0.00000 0.00172 -0.00035 0.01896 6 R6 0.58037 -0.56130 -0.00049 0.02008 7 R7 -0.00429 -0.00186 0.00023 0.02302 8 R8 -0.00344 -0.00355 0.00008 0.02686 9 R9 -0.05950 0.23697 -0.00017 0.02846 10 R10 -0.00344 -0.00341 -0.00018 0.03708 11 R11 -0.00429 -0.00203 0.00046 0.04100 12 R12 0.06121 -0.23545 -0.00019 0.04629 13 R13 0.00000 -0.00092 0.00071 0.04979 14 R14 0.00344 0.00363 0.00030 0.05532 15 R15 0.00429 0.00226 0.00010 0.05679 16 R16 -0.58041 0.56576 -0.00054 0.06071 17 A1 -0.04529 0.03624 -0.00058 0.06264 18 A2 -0.01636 0.02632 -0.00023 0.06378 19 A3 -0.01782 -0.00586 -0.00056 0.07182 20 A4 0.01019 -0.01182 0.00012 0.07313 21 A5 -0.01551 0.01651 0.00002 0.07504 22 A6 0.00543 -0.00455 -0.00008 0.08612 23 A7 -0.10772 0.08340 0.00009 0.09535 24 A8 0.04427 -0.03730 -0.00005 0.11861 25 A9 0.02177 -0.02808 -0.00001 0.14691 26 A10 -0.04411 0.01352 0.00025 0.16279 27 A11 -0.00977 0.01759 -0.00025 0.18920 28 A12 0.01850 0.00615 0.00000 0.28036 29 A13 -0.10884 0.09522 0.00230 0.32328 30 A14 -0.00790 0.02229 -0.00047 0.33406 31 A15 -0.04489 0.00217 -0.00002 0.35358 32 A16 0.01759 -0.03366 -0.00004 0.35508 33 A17 0.04526 -0.03322 -0.00005 0.35547 34 A18 0.01836 0.00724 -0.00018 0.35827 35 A19 -0.01013 0.00627 -0.00011 0.36057 36 A20 0.01536 -0.00480 -0.00007 0.36078 37 A21 -0.00535 -0.00232 -0.00001 0.36231 38 A22 -0.02278 0.03514 -0.00020 0.36253 39 A23 -0.04390 0.03153 0.00096 0.39174 40 A24 -0.01880 -0.00415 -0.00015 0.41012 41 A25 0.10859 -0.08838 0.00386 0.42415 42 A26 0.04447 -0.00049 -0.00580 0.51054 43 A27 0.00816 -0.02785 0.000001000.00000 44 A28 0.10811 -0.08974 0.000001000.00000 45 A29 0.00920 -0.02210 0.000001000.00000 46 A30 0.04466 -0.00696 0.000001000.00000 47 D1 0.16594 -0.09065 0.000001000.00000 48 D2 0.16458 -0.09026 0.000001000.00000 49 D3 -0.01387 0.03247 0.000001000.00000 50 D4 -0.01523 0.03287 0.000001000.00000 51 D5 0.05804 -0.04757 0.000001000.00000 52 D6 0.16664 -0.10451 0.000001000.00000 53 D7 -0.01160 0.01465 0.000001000.00000 54 D8 0.05488 -0.04343 0.000001000.00000 55 D9 0.16348 -0.10036 0.000001000.00000 56 D10 -0.01476 0.01879 0.000001000.00000 57 D11 0.00829 -0.00538 0.000001000.00000 58 D12 0.00325 -0.01559 0.000001000.00000 59 D13 0.01394 -0.00323 0.000001000.00000 60 D14 -0.00732 -0.00568 0.000001000.00000 61 D15 -0.01237 -0.01589 0.000001000.00000 62 D16 -0.00168 -0.00353 0.000001000.00000 63 D17 0.00454 0.00635 0.000001000.00000 64 D18 -0.00051 -0.00385 0.000001000.00000 65 D19 0.01018 0.00851 0.000001000.00000 66 D20 -0.05372 0.04788 0.000001000.00000 67 D21 -0.05234 0.05086 0.000001000.00000 68 D22 0.01382 -0.02340 0.000001000.00000 69 D23 0.01520 -0.02043 0.000001000.00000 70 D24 -0.16582 0.10273 0.000001000.00000 71 D25 -0.16444 0.10570 0.000001000.00000 72 D26 0.01173 -0.02358 0.000001000.00000 73 D27 -0.16645 0.10128 0.000001000.00000 74 D28 0.01491 -0.02710 0.000001000.00000 75 D29 -0.16328 0.09775 0.000001000.00000 76 D30 0.05376 -0.04347 0.000001000.00000 77 D31 0.05240 -0.04307 0.000001000.00000 78 D32 -0.00740 0.00741 0.000001000.00000 79 D33 -0.00432 -0.00780 0.000001000.00000 80 D34 0.00758 0.00251 0.000001000.00000 81 D35 -0.01366 -0.00037 0.000001000.00000 82 D36 -0.01058 -0.01558 0.000001000.00000 83 D37 0.00132 -0.00527 0.000001000.00000 84 D38 -0.00303 0.01152 0.000001000.00000 85 D39 0.00005 -0.00370 0.000001000.00000 86 D40 0.01195 0.00662 0.000001000.00000 87 D41 -0.05808 0.04622 0.000001000.00000 88 D42 -0.05491 0.04270 0.000001000.00000 RFO step: Lambda0=2.899067634D-07 Lambda=-8.36628641D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06083285 RMS(Int)= 0.00153347 Iteration 2 RMS(Cart)= 0.00192645 RMS(Int)= 0.00042839 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00042839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60961 -0.00101 0.00000 -0.00710 -0.00692 2.60269 R2 2.02866 0.00006 0.00000 -0.00015 -0.00015 2.02851 R3 2.03093 -0.00005 0.00000 -0.00052 -0.00052 2.03042 R4 2.61560 -0.00039 0.00000 0.00567 0.00547 2.62107 R5 2.03798 -0.00187 0.00000 -0.00222 -0.00222 2.03577 R6 4.01018 0.00294 0.00000 -0.04831 -0.04837 3.96180 R7 2.02983 0.00010 0.00000 -0.00097 -0.00097 2.02887 R8 2.02960 -0.00009 0.00000 0.00049 0.00049 2.03009 R9 2.60909 -0.00077 0.00000 0.00639 0.00659 2.61568 R10 2.03124 -0.00008 0.00000 -0.00188 -0.00188 2.02936 R11 2.02887 0.00007 0.00000 0.00103 0.00103 2.02990 R12 2.61808 -0.00056 0.00000 0.00201 0.00188 2.61997 R13 2.03609 -0.00105 0.00000 0.00619 0.00619 2.04228 R14 2.02958 -0.00006 0.00000 0.00084 0.00084 2.03042 R15 2.03031 0.00005 0.00000 0.00009 0.00009 2.03039 R16 4.00869 0.00266 0.00000 -0.03892 -0.03889 3.96979 A1 2.10828 -0.00013 0.00000 0.00493 0.00497 2.11324 A2 2.06301 -0.00047 0.00000 -0.00056 -0.00043 2.06258 A3 2.00559 0.00002 0.00000 -0.00978 -0.00983 1.99576 A4 2.10691 0.00161 0.00000 -0.00476 -0.00555 2.10135 A5 2.05314 -0.00063 0.00000 0.00447 0.00474 2.05788 A6 2.05761 -0.00109 0.00000 -0.00666 -0.00650 2.05111 A7 1.80709 0.00001 0.00000 -0.00095 -0.00251 1.80458 A8 2.07784 -0.00023 0.00000 0.02519 0.02551 2.10334 A9 2.08362 0.00000 0.00000 -0.01881 -0.01894 2.06469 A10 1.78199 0.00054 0.00000 -0.03179 -0.03095 1.75104 A11 1.57774 -0.00001 0.00000 0.03310 0.03378 1.61152 A12 2.00119 -0.00004 0.00000 -0.00767 -0.00749 1.99370 A13 1.78741 0.00040 0.00000 0.01180 0.01078 1.79819 A14 1.62943 -0.00094 0.00000 0.01046 0.01033 1.63976 A15 1.73114 0.00111 0.00000 0.00309 0.00395 1.73509 A16 2.06302 -0.00016 0.00000 0.00586 0.00590 2.06891 A17 2.10477 -0.00014 0.00000 -0.01691 -0.01695 2.08782 A18 2.00474 -0.00001 0.00000 -0.00098 -0.00114 2.00359 A19 2.10920 0.00176 0.00000 -0.01059 -0.01153 2.09767 A20 2.05219 -0.00082 0.00000 -0.00229 -0.00221 2.04998 A21 2.05318 -0.00095 0.00000 -0.00213 -0.00231 2.05086 A22 2.08766 -0.00004 0.00000 -0.01509 -0.01546 2.07220 A23 2.07156 -0.00011 0.00000 0.00337 0.00367 2.07523 A24 2.00097 -0.00008 0.00000 -0.00521 -0.00544 1.99553 A25 1.78419 0.00058 0.00000 0.00383 0.00272 1.78691 A26 1.73751 0.00066 0.00000 -0.00829 -0.00754 1.72998 A27 1.61672 -0.00008 0.00000 0.01539 0.01544 1.63216 A28 1.81003 -0.00003 0.00000 0.00516 0.00363 1.81366 A29 1.58835 -0.00050 0.00000 0.03774 0.03847 1.62682 A30 1.77416 0.00097 0.00000 -0.01034 -0.00977 1.76439 D1 3.13242 -0.00043 0.00000 -0.03464 -0.03519 3.09723 D2 0.37973 0.00015 0.00000 -0.01347 -0.01360 0.36612 D3 -0.51243 -0.00171 0.00000 -0.04935 -0.04956 -0.56199 D4 3.01806 -0.00113 0.00000 -0.02819 -0.02797 2.99009 D5 -1.05951 0.00088 0.00000 -0.05711 -0.05688 -1.11639 D6 -3.02054 0.00031 0.00000 -0.02921 -0.02876 -3.04930 D7 0.65557 0.00088 0.00000 -0.02432 -0.02450 0.63107 D8 1.69222 0.00039 0.00000 -0.07592 -0.07596 1.61626 D9 -0.26881 -0.00017 0.00000 -0.04803 -0.04783 -0.31665 D10 -2.87589 0.00039 0.00000 -0.04313 -0.04357 -2.91946 D11 -0.17585 0.00083 0.00000 0.08857 0.08836 -0.08749 D12 1.91583 0.00046 0.00000 0.09997 0.09982 2.01565 D13 -2.34526 0.00042 0.00000 0.10159 0.10144 -2.24381 D14 1.99229 0.00081 0.00000 0.10228 0.10230 2.09459 D15 -2.19922 0.00045 0.00000 0.11369 0.11376 -2.08546 D16 -0.17712 0.00040 0.00000 0.11531 0.11539 -0.06174 D17 -2.27759 0.00083 0.00000 0.09888 0.09868 -2.17891 D18 -0.18592 0.00046 0.00000 0.11029 0.11014 -0.07577 D19 1.83618 0.00042 0.00000 0.11191 0.11177 1.94795 D20 1.21835 -0.00166 0.00000 -0.03985 -0.04058 1.17777 D21 -1.52466 -0.00140 0.00000 0.00217 0.00176 -1.52290 D22 -0.53962 -0.00072 0.00000 -0.06103 -0.06124 -0.60087 D23 3.00055 -0.00047 0.00000 -0.01902 -0.01891 2.98164 D24 3.11491 -0.00006 0.00000 -0.03508 -0.03566 3.07926 D25 0.37190 0.00020 0.00000 0.00694 0.00668 0.37858 D26 0.68158 0.00020 0.00000 -0.00175 -0.00204 0.67955 D27 -2.99962 -0.00029 0.00000 -0.03743 -0.03707 -3.03670 D28 -2.85881 -0.00003 0.00000 -0.04383 -0.04437 -2.90318 D29 -0.25683 -0.00052 0.00000 -0.07951 -0.07941 -0.33624 D30 1.22869 -0.00161 0.00000 -0.02919 -0.02990 1.19879 D31 -1.52400 -0.00103 0.00000 -0.00802 -0.00832 -1.53232 D32 -0.18263 0.00069 0.00000 0.08866 0.08857 -0.09406 D33 -2.29210 0.00088 0.00000 0.09241 0.09222 -2.19988 D34 1.97637 0.00097 0.00000 0.09005 0.08990 2.06627 D35 -2.35711 0.00037 0.00000 0.08510 0.08509 -2.27202 D36 1.81660 0.00056 0.00000 0.08886 0.08875 1.90535 D37 -0.19812 0.00065 0.00000 0.08650 0.08643 -0.11169 D38 1.90487 0.00028 0.00000 0.09298 0.09298 1.99786 D39 -0.20460 0.00047 0.00000 0.09674 0.09663 -0.10796 D40 -2.21932 0.00056 0.00000 0.09438 0.09432 -2.12500 D41 -1.04931 0.00084 0.00000 -0.04507 -0.04491 -1.09422 D42 1.69349 0.00061 0.00000 -0.08714 -0.08725 1.60624 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.163371 0.001800 NO RMS Displacement 0.060804 0.001200 NO Predicted change in Energy=-5.162461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588958 2.697000 -0.090231 2 6 0 1.369264 1.562087 -0.089725 3 6 0 0.853950 0.355854 -0.540567 4 6 0 -0.679349 -0.058989 0.827715 5 6 0 -0.551940 0.958751 1.757162 6 6 0 -0.829712 2.268938 1.398790 7 1 0 0.963211 3.626975 0.293641 8 1 0 2.202958 1.523694 0.591462 9 1 0 0.131835 0.800335 2.578945 10 1 0 -1.661521 2.460594 0.746250 11 1 0 -0.631155 3.053766 2.105216 12 1 0 -0.153180 2.802109 -0.860054 13 1 0 1.430641 -0.546398 -0.462782 14 1 0 0.170147 0.372006 -1.368953 15 1 0 -1.457428 0.013327 0.091100 16 1 0 -0.406811 -1.062205 1.098151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377282 0.000000 3 C 2.398747 1.387013 0.000000 4 C 3.169653 2.768826 2.096496 0.000000 5 C 2.781370 2.732404 2.760357 1.384161 0.000000 6 C 2.100724 2.747873 3.202454 2.401662 1.386427 7 H 1.073441 2.139067 3.377584 4.070573 3.399558 8 H 2.108637 1.077282 2.113093 3.296725 3.044254 9 H 3.306176 3.038633 3.232703 2.112644 1.080727 10 H 2.412518 3.269835 3.523269 2.705476 2.123358 11 H 2.536916 3.323334 4.060103 3.365052 2.125207 12 H 1.074450 2.109241 2.664685 3.363228 3.225957 13 H 3.371476 2.142113 1.073630 2.520913 3.335303 14 H 2.686285 2.119103 1.074277 2.394317 3.261637 15 H 3.379745 3.228242 2.420496 1.073890 2.118844 16 H 4.066378 3.384139 2.507151 1.074176 2.130639 6 7 8 9 10 6 C 0.000000 7 H 2.506030 0.000000 8 H 3.225563 2.459566 0.000000 9 H 2.115215 3.728765 2.960217 0.000000 10 H 1.074452 2.907665 3.979439 3.054727 0.000000 11 H 1.074438 2.480398 3.558760 2.425804 1.805629 12 H 2.417507 1.804922 3.048382 3.989367 2.229784 13 H 4.062112 4.267048 2.448098 3.571090 4.479422 14 H 3.501210 3.740052 3.049907 3.971251 3.491603 15 H 2.681765 4.354189 3.991240 3.055243 2.541651 16 H 3.371312 4.951020 3.708706 2.439661 3.756095 11 12 13 14 15 11 H 0.000000 12 H 3.014070 0.000000 13 H 4.879220 3.725428 0.000000 14 H 4.461364 2.503781 1.803734 0.000000 15 H 3.739473 3.222276 2.993496 2.215719 0.000000 16 H 4.243316 4.339564 2.465521 2.911434 1.809618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021220 -1.214663 0.224173 2 6 0 1.359911 -0.051319 -0.430675 3 6 0 1.082456 1.181839 0.140414 4 6 0 -1.011974 1.216966 0.226600 5 6 0 -1.370654 0.048621 -0.423185 6 6 0 -1.077703 -1.182356 0.143433 7 1 0 1.194038 -2.174033 -0.225292 8 1 0 1.472920 -0.089939 -1.501317 9 1 0 -1.481829 0.089858 -1.497387 10 1 0 -1.180606 -1.299155 1.206549 11 1 0 -1.276599 -2.074503 -0.421308 12 1 0 1.045803 -1.217831 1.298337 13 1 0 1.267937 2.088647 -0.403624 14 1 0 1.171763 1.281088 1.206362 15 1 0 -1.041541 1.236972 1.299896 16 1 0 -1.191425 2.164366 -0.246775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493459 3.8740793 2.4443741 Standard basis: 3-21G (6D, 7F) There are 74 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 230.2730273193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601449979 A.U. after 13 cycles Convg = 0.3090D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643664 0.003212800 0.000287176 2 6 0.002703131 -0.005228705 -0.004027662 3 6 0.000133376 0.002176900 0.000127689 4 6 0.001318679 -0.002063322 0.005391365 5 6 -0.000468806 0.002439532 -0.002992811 6 6 -0.002518614 -0.002331346 0.007114363 7 1 0.002172546 -0.000657862 -0.000033662 8 1 0.000385783 0.000861458 -0.001776420 9 1 -0.003784989 -0.000071038 -0.001287909 10 1 0.000876214 -0.000016035 -0.001532580 11 1 -0.000407081 0.000390812 -0.000105137 12 1 -0.000335882 0.000416224 -0.000341806 13 1 0.002095088 0.001197613 -0.000078896 14 1 -0.000212721 0.000001439 -0.000491149 15 1 -0.000325621 -0.000117453 -0.000552931 16 1 -0.000987439 -0.000211016 0.000300373 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114363 RMS 0.002120020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004722444 RMS 0.001383851 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 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20992 0.00142 0.01146 0.01381 0.01821 Eigenvalues --- 0.01976 0.02299 0.02689 0.02807 0.03749 Eigenvalues --- 0.04004 0.04657 0.04945 0.05480 0.05679 Eigenvalues --- 0.06134 0.06326 0.06437 0.07190 0.07308 Eigenvalues --- 0.07528 0.08628 0.09512 0.11714 0.14758 Eigenvalues --- 0.16194 0.18950 0.28069 0.31768 0.33426 Eigenvalues --- 0.35358 0.35508 0.35548 0.35830 0.36057 Eigenvalues --- 0.36079 0.36232 0.36255 0.39229 0.41044 Eigenvalues --- 0.41213 0.494111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R4 1 0.56741 -0.55786 -0.23710 0.23523 -0.23270 R1 D25 D9 D6 D27 1 0.23091 -0.10892 0.10550 0.10406 -0.10332 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05940 0.23091 0.00051 -0.20992 2 R2 0.00427 -0.00209 0.00157 0.00142 3 R3 0.00343 -0.00376 0.00014 0.01146 4 R4 -0.06060 -0.23270 0.00346 0.01381 5 R5 -0.00001 -0.00179 -0.00082 0.01821 6 R6 0.57973 0.56741 -0.00082 0.01976 7 R7 -0.00430 0.00169 0.00008 0.02299 8 R8 -0.00345 0.00349 0.00030 0.02689 9 R9 -0.06013 -0.23710 0.00041 0.02807 10 R10 -0.00345 0.00326 0.00071 0.03749 11 R11 -0.00430 0.00197 0.00151 0.04004 12 R12 0.06112 0.23523 -0.00180 0.04657 13 R13 -0.00001 0.00101 -0.00049 0.04945 14 R14 0.00343 -0.00368 0.00065 0.05480 15 R15 0.00427 -0.00230 -0.00064 0.05679 16 R16 -0.58017 -0.55786 0.00081 0.06134 17 A1 -0.04343 -0.03292 -0.00022 0.06326 18 A2 -0.01937 -0.02909 0.00145 0.06437 19 A3 -0.01838 0.00594 0.00035 0.07190 20 A4 0.00482 0.00694 0.00005 0.07308 21 A5 -0.01321 -0.01286 -0.00044 0.07528 22 A6 0.00836 0.00759 0.00185 0.08628 23 A7 -0.10767 -0.08560 0.00102 0.09512 24 A8 0.04365 0.03944 0.00093 0.11714 25 A9 0.02230 0.02859 -0.00230 0.14758 26 A10 -0.04237 -0.01354 0.00044 0.16194 27 A11 -0.01088 -0.02033 -0.00148 0.18950 28 A12 0.01887 -0.00605 0.00233 0.28069 29 A13 -0.10885 -0.09562 0.00427 0.31768 30 A14 -0.00848 -0.02472 0.00178 0.33426 31 A15 -0.04529 -0.00313 -0.00009 0.35358 32 A16 0.02085 0.03762 0.00009 0.35508 33 A17 0.04527 0.03256 -0.00008 0.35548 34 A18 0.01957 -0.00554 -0.00075 0.35830 35 A19 -0.00489 0.00009 0.00008 0.36057 36 A20 0.01253 0.00225 -0.00005 0.36079 37 A21 -0.00777 0.00031 -0.00010 0.36232 38 A22 -0.02458 -0.03677 0.00063 0.36255 39 A23 -0.04629 -0.03350 0.00043 0.39229 40 A24 -0.02076 0.00383 0.00023 0.41044 41 A25 0.10783 0.08609 0.00734 0.41213 42 A26 0.04312 0.00019 -0.00686 0.49411 43 A27 0.00940 0.02594 0.000001000.00000 44 A28 0.10930 0.08993 0.000001000.00000 45 A29 0.00943 0.02239 0.000001000.00000 46 A30 0.04449 0.00671 0.000001000.00000 47 D1 0.16686 0.09312 0.000001000.00000 48 D2 0.16507 0.08700 0.000001000.00000 49 D3 -0.01277 -0.02569 0.000001000.00000 50 D4 -0.01456 -0.03181 0.000001000.00000 51 D5 0.05793 0.04425 0.000001000.00000 52 D6 0.16783 0.10406 0.000001000.00000 53 D7 -0.01089 -0.02062 0.000001000.00000 54 D8 0.05479 0.04569 0.000001000.00000 55 D9 0.16469 0.10550 0.000001000.00000 56 D10 -0.01403 -0.01919 0.000001000.00000 57 D11 0.00433 0.00496 0.000001000.00000 58 D12 0.00002 0.01608 0.000001000.00000 59 D13 0.01111 0.00452 0.000001000.00000 60 D14 -0.00736 0.00931 0.000001000.00000 61 D15 -0.01167 0.02044 0.000001000.00000 62 D16 -0.00057 0.00888 0.000001000.00000 63 D17 0.00405 -0.00314 0.000001000.00000 64 D18 -0.00026 0.00799 0.000001000.00000 65 D19 0.01083 -0.00357 0.000001000.00000 66 D20 -0.05596 -0.04772 0.000001000.00000 67 D21 -0.05379 -0.05432 0.000001000.00000 68 D22 0.01264 0.02632 0.000001000.00000 69 D23 0.01481 0.01973 0.000001000.00000 70 D24 -0.16591 -0.10233 0.000001000.00000 71 D25 -0.16374 -0.10892 0.000001000.00000 72 D26 0.01154 0.01913 0.000001000.00000 73 D27 -0.16569 -0.10332 0.000001000.00000 74 D28 0.01436 0.02621 0.000001000.00000 75 D29 -0.16288 -0.09625 0.000001000.00000 76 D30 0.05537 0.04603 0.000001000.00000 77 D31 0.05358 0.03991 0.000001000.00000 78 D32 -0.00363 -0.00342 0.000001000.00000 79 D33 -0.00398 0.00900 0.000001000.00000 80 D34 0.00818 -0.00147 0.000001000.00000 81 D35 -0.01053 0.00215 0.000001000.00000 82 D36 -0.01088 0.01457 0.000001000.00000 83 D37 0.00128 0.00410 0.000001000.00000 84 D38 0.00012 -0.00932 0.000001000.00000 85 D39 -0.00023 0.00310 0.000001000.00000 86 D40 0.01193 -0.00737 0.000001000.00000 87 D41 -0.05750 -0.04915 0.000001000.00000 88 D42 -0.05468 -0.04207 0.000001000.00000 RFO step: Lambda0=1.246394716D-06 Lambda=-2.13265339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05413382 RMS(Int)= 0.00189339 Iteration 2 RMS(Cart)= 0.00189021 RMS(Int)= 0.00072615 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00072615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60269 0.00276 0.00000 0.02022 0.01993 2.62262 R2 2.02851 0.00018 0.00000 -0.00007 -0.00007 2.02844 R3 2.03042 0.00052 0.00000 -0.00101 -0.00101 2.02941 R4 2.62107 -0.00252 0.00000 -0.01775 -0.01785 2.60323 R5 2.03577 -0.00086 0.00000 0.00580 0.00580 2.04157 R6 3.96180 0.00442 0.00000 0.06963 0.06957 4.03138 R7 2.02887 0.00011 0.00000 -0.00044 -0.00044 2.02843 R8 2.03009 0.00051 0.00000 -0.00029 -0.00029 2.02980 R9 2.61568 -0.00067 0.00000 -0.00508 -0.00500 2.61069 R10 2.02936 0.00061 0.00000 0.00094 0.00094 2.03030 R11 2.02990 0.00002 0.00000 -0.00158 -0.00158 2.02832 R12 2.61997 -0.00169 0.00000 -0.02465 -0.02435 2.59562 R13 2.04228 -0.00336 0.00000 -0.00541 -0.00541 2.03687 R14 2.03042 0.00025 0.00000 -0.00160 -0.00160 2.02882 R15 2.03039 0.00014 0.00000 -0.00218 -0.00218 2.02822 R16 3.96979 0.00472 0.00000 0.08739 0.08745 4.05725 A1 2.11324 -0.00137 0.00000 -0.02394 -0.02424 2.08900 A2 2.06258 0.00017 0.00000 0.01839 0.01773 2.08031 A3 1.99576 0.00057 0.00000 0.02208 0.02279 2.01854 A4 2.10135 0.00124 0.00000 -0.00019 -0.00156 2.09979 A5 2.05788 -0.00111 0.00000 -0.00039 -0.00202 2.05586 A6 2.05111 -0.00028 0.00000 0.03456 0.03348 2.08459 A7 1.80458 0.00069 0.00000 -0.00978 -0.01074 1.79384 A8 2.10334 -0.00222 0.00000 -0.00215 -0.00227 2.10108 A9 2.06469 0.00092 0.00000 0.00037 0.00024 2.06492 A10 1.75104 0.00222 0.00000 0.01441 0.01508 1.76612 A11 1.61152 -0.00140 0.00000 -0.03253 -0.03257 1.57895 A12 1.99370 0.00057 0.00000 0.01614 0.01614 2.00983 A13 1.79819 0.00059 0.00000 -0.01112 -0.01162 1.78656 A14 1.63976 -0.00142 0.00000 -0.02923 -0.02871 1.61105 A15 1.73509 0.00140 0.00000 -0.00921 -0.00906 1.72603 A16 2.06891 -0.00046 0.00000 0.02400 0.02332 2.09224 A17 2.08782 0.00024 0.00000 -0.00025 -0.00027 2.08755 A18 2.00359 -0.00013 0.00000 0.00180 0.00121 2.00481 A19 2.09767 0.00311 0.00000 0.04070 0.03907 2.13674 A20 2.04998 -0.00157 0.00000 -0.01301 -0.01389 2.03610 A21 2.05086 -0.00132 0.00000 0.00279 0.00221 2.05307 A22 2.07220 0.00059 0.00000 0.03083 0.02797 2.10017 A23 2.07523 -0.00007 0.00000 0.02638 0.02419 2.09942 A24 1.99553 0.00006 0.00000 0.00799 0.00508 2.00061 A25 1.78691 0.00112 0.00000 0.00492 0.00400 1.79092 A26 1.72998 0.00176 0.00000 0.04205 0.04281 1.77279 A27 1.63216 -0.00166 0.00000 -0.08187 -0.08124 1.55092 A28 1.81366 -0.00039 0.00000 -0.03554 -0.03508 1.77858 A29 1.62682 -0.00208 0.00000 -0.05128 -0.05070 1.57612 A30 1.76439 0.00138 0.00000 -0.03252 -0.03184 1.73255 D1 3.09723 0.00001 0.00000 0.03150 0.03061 3.12784 D2 0.36612 0.00051 0.00000 -0.06772 -0.06759 0.29853 D3 -0.56199 -0.00115 0.00000 0.07379 0.07357 -0.48841 D4 2.99009 -0.00065 0.00000 -0.02542 -0.02463 2.96546 D5 -1.11639 0.00224 0.00000 -0.05038 -0.05029 -1.16668 D6 -3.04930 0.00002 0.00000 -0.06039 -0.06038 -3.10969 D7 0.63107 0.00130 0.00000 -0.09456 -0.09488 0.53619 D8 1.61626 0.00154 0.00000 0.04053 0.04126 1.65752 D9 -0.31665 -0.00068 0.00000 0.03052 0.03117 -0.28548 D10 -2.91946 0.00061 0.00000 -0.00366 -0.00333 -2.92279 D11 -0.08749 0.00156 0.00000 0.09114 0.09166 0.00418 D12 2.01565 0.00077 0.00000 0.10488 0.10524 2.12088 D13 -2.24381 0.00056 0.00000 0.09890 0.09932 -2.14449 D14 2.09459 0.00032 0.00000 0.09100 0.09121 2.18580 D15 -2.08546 -0.00047 0.00000 0.10473 0.10479 -1.98068 D16 -0.06174 -0.00069 0.00000 0.09876 0.09887 0.03714 D17 -2.17891 0.00089 0.00000 0.10224 0.10229 -2.07662 D18 -0.07577 0.00010 0.00000 0.11598 0.11586 0.04009 D19 1.94795 -0.00012 0.00000 0.11000 0.10995 2.05790 D20 1.17777 -0.00184 0.00000 -0.00611 -0.00631 1.17146 D21 -1.52290 -0.00202 0.00000 -0.08133 -0.08124 -1.60414 D22 -0.60087 -0.00035 0.00000 0.02701 0.02723 -0.57364 D23 2.98164 -0.00053 0.00000 -0.04821 -0.04770 2.93395 D24 3.07926 0.00038 0.00000 -0.02513 -0.02538 3.05388 D25 0.37858 0.00020 0.00000 -0.10035 -0.10030 0.27828 D26 0.67955 -0.00059 0.00000 -0.12640 -0.12740 0.55215 D27 -3.03670 0.00052 0.00000 -0.00245 -0.00189 -3.03859 D28 -2.90318 -0.00047 0.00000 -0.05501 -0.05561 -2.95879 D29 -0.33624 0.00063 0.00000 0.06894 0.06990 -0.26634 D30 1.19879 -0.00240 0.00000 -0.01397 -0.01455 1.18424 D31 -1.53232 -0.00189 0.00000 -0.11318 -0.11275 -1.64507 D32 -0.09406 0.00010 0.00000 0.05865 0.05852 -0.03553 D33 -2.19988 0.00023 0.00000 0.05024 0.04995 -2.14993 D34 2.06627 0.00046 0.00000 0.05959 0.05934 2.12561 D35 -2.27202 0.00051 0.00000 0.06690 0.06656 -2.20545 D36 1.90535 0.00065 0.00000 0.05849 0.05799 1.96334 D37 -0.11169 0.00087 0.00000 0.06784 0.06738 -0.04431 D38 1.99786 0.00002 0.00000 0.05518 0.05578 2.05363 D39 -0.10796 0.00015 0.00000 0.04677 0.04720 -0.06076 D40 -2.12500 0.00038 0.00000 0.05612 0.05659 -2.06841 D41 -1.09422 0.00193 0.00000 -0.05455 -0.05444 -1.14866 D42 1.60624 0.00205 0.00000 0.01683 0.01735 1.62359 Item Value Threshold Converged? Maximum Force 0.004722 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.166726 0.001800 NO RMS Displacement 0.054345 0.001200 NO Predicted change in Energy=-1.331715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623797 2.702966 -0.069498 2 6 0 1.380506 1.539665 -0.083383 3 6 0 0.843518 0.366739 -0.566691 4 6 0 -0.676225 -0.080444 0.862096 5 6 0 -0.569308 0.974534 1.747632 6 6 0 -0.882123 2.265159 1.396841 7 1 0 1.047839 3.608434 0.321029 8 1 0 2.258592 1.502391 0.544900 9 1 0 0.080662 0.830446 2.595316 10 1 0 -1.651194 2.459081 0.673273 11 1 0 -0.697492 3.071777 2.080376 12 1 0 -0.153991 2.830640 -0.798912 13 1 0 1.417544 -0.540141 -0.551009 14 1 0 0.106069 0.426904 -1.345338 15 1 0 -1.444800 -0.073259 0.111395 16 1 0 -0.343525 -1.057049 1.158094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387829 0.000000 3 C 2.398631 1.377570 0.000000 4 C 3.210186 2.783672 2.133313 0.000000 5 C 2.777218 2.733820 2.778774 1.381515 0.000000 6 C 2.147002 2.799446 3.230680 2.414581 1.373544 7 H 1.073404 2.134016 3.367251 4.107673 3.404085 8 H 2.119297 1.080353 2.127857 3.349497 3.118046 9 H 3.301903 3.060722 3.285615 2.099202 1.077863 10 H 2.405571 3.257156 3.484106 2.726795 2.128053 11 H 2.550252 3.368575 4.086429 3.379520 2.127341 12 H 1.073917 2.129150 2.668287 3.392062 3.178444 13 H 3.373371 2.132051 1.073398 2.567500 3.394934 14 H 2.660126 2.110678 1.074124 2.396278 3.212865 15 H 3.466878 3.259114 2.426891 1.074389 2.131110 16 H 4.071904 3.355067 2.532020 1.073342 2.127407 6 7 8 9 10 6 C 0.000000 7 H 2.585829 0.000000 8 H 3.342410 2.439561 0.000000 9 H 2.102784 3.718203 3.065794 0.000000 10 H 1.073605 2.954635 4.027178 3.057128 0.000000 11 H 1.073285 2.535642 3.682266 2.427807 1.806899 12 H 2.381444 1.817588 3.064413 3.946723 2.132370 13 H 4.117317 4.255328 2.465830 3.683087 4.462214 14 H 3.446049 3.712930 3.059907 3.961344 3.360433 15 H 2.727119 4.451074 4.047927 3.051816 2.602125 16 H 3.374042 4.939970 3.701047 2.410017 3.782622 11 12 13 14 15 11 H 0.000000 12 H 2.940041 0.000000 13 H 4.944039 3.727378 0.000000 14 H 4.401884 2.478742 1.812761 0.000000 15 H 3.785051 3.305674 2.974857 2.185733 0.000000 16 H 4.245362 4.356596 2.507906 2.944728 1.810036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011412 -1.242409 0.197844 2 6 0 1.368450 -0.056456 -0.428343 3 6 0 1.119287 1.153735 0.180800 4 6 0 -1.011853 1.249886 0.185220 5 6 0 -1.362926 0.058844 -0.420380 6 6 0 -1.133843 -1.161541 0.166819 7 1 0 1.198692 -2.179296 -0.291404 8 1 0 1.562033 -0.086235 -1.490794 9 1 0 -1.499165 0.081567 -1.489357 10 1 0 -1.158810 -1.262272 1.235396 11 1 0 -1.333194 -2.067752 -0.372608 12 1 0 0.973217 -1.277511 1.270508 13 1 0 1.368253 2.072585 -0.315098 14 1 0 1.132194 1.196073 1.254011 15 1 0 -1.048961 1.337456 1.255390 16 1 0 -1.137427 2.173022 -0.347804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373253 3.8043864 2.4082425 Standard basis: 3-21G (6D, 7F) There are 74 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 229.4656880308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601553969 A.U. after 13 cycles Convg = 0.2579D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006838402 -0.007832750 0.002551799 2 6 -0.000168445 0.014937062 -0.007545947 3 6 -0.002811870 -0.003673164 0.003049746 4 6 0.003989067 -0.000977259 -0.001658807 5 6 -0.004863057 -0.005145320 0.004753270 6 6 0.002351038 0.004818875 -0.000818332 7 1 -0.001189590 0.000479304 0.000442534 8 1 -0.003199683 -0.001337380 -0.002242351 9 1 -0.000826370 0.001220254 -0.000549821 10 1 -0.001655601 -0.002026669 0.001464910 11 1 -0.001485626 -0.000906941 0.001829426 12 1 0.003684336 0.001000304 -0.002504310 13 1 0.000121635 -0.000090733 0.000089677 14 1 0.001897427 -0.000526125 -0.001395472 15 1 -0.000570559 0.000627168 0.001116443 16 1 -0.002111104 -0.000566626 0.001417234 ------------------------------------------------------------------- Cartesian Forces: Max 0.014937062 RMS 0.003592126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008810790 RMS 0.001796165 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.20978 0.00068 0.01132 0.01505 0.01884 Eigenvalues --- 0.02023 0.02320 0.02687 0.02840 0.03797 Eigenvalues --- 0.03991 0.04793 0.05111 0.05506 0.05671 Eigenvalues --- 0.06205 0.06347 0.06628 0.07276 0.07340 Eigenvalues --- 0.07535 0.08703 0.09623 0.12114 0.14884 Eigenvalues --- 0.16274 0.19070 0.28219 0.31822 0.33436 Eigenvalues --- 0.35359 0.35509 0.35549 0.35835 0.36057 Eigenvalues --- 0.36079 0.36233 0.36261 0.39343 0.41262 Eigenvalues --- 0.41318 0.494601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R9 R4 1 0.56211 -0.56204 0.23765 -0.23696 -0.23115 R1 D6 D27 D29 D9 1 0.22877 0.10853 -0.10533 -0.10360 0.10352 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06008 0.22877 -0.00415 -0.20978 2 R2 0.00420 -0.00207 0.00054 0.00068 3 R3 0.00335 -0.00367 0.00005 0.01132 4 R4 -0.06052 -0.23115 0.00023 0.01505 5 R5 -0.00005 -0.00259 0.00066 0.01884 6 R6 0.57883 0.56211 0.00067 0.02023 7 R7 -0.00438 0.00174 0.00068 0.02320 8 R8 -0.00353 0.00354 -0.00051 0.02687 9 R9 -0.06063 -0.23696 -0.00082 0.02840 10 R10 -0.00353 0.00323 -0.00130 0.03797 11 R11 -0.00438 0.00211 0.00142 0.03991 12 R12 0.06030 0.23765 -0.00108 0.04793 13 R13 -0.00006 0.00103 0.00392 0.05111 14 R14 0.00335 -0.00353 0.00136 0.05506 15 R15 0.00420 -0.00211 0.00012 0.05671 16 R16 -0.58142 -0.56204 -0.00144 0.06205 17 A1 -0.04479 -0.03151 -0.00031 0.06347 18 A2 -0.01435 -0.02659 -0.00399 0.06628 19 A3 -0.01599 0.00483 -0.00177 0.07276 20 A4 0.00141 0.00394 0.00261 0.07340 21 A5 -0.01202 -0.01184 0.00012 0.07535 22 A6 0.01045 0.00710 -0.00298 0.08703 23 A7 -0.10773 -0.08642 -0.00218 0.09623 24 A8 0.04471 0.04003 -0.00092 0.12114 25 A9 0.01779 0.02542 0.00224 0.14884 26 A10 -0.04320 -0.01399 0.00419 0.16274 27 A11 -0.01073 -0.01706 -0.00245 0.19070 28 A12 0.01745 -0.00817 -0.00330 0.28219 29 A13 -0.10834 -0.09510 0.00340 0.31822 30 A14 -0.00751 -0.02063 -0.00122 0.33436 31 A15 -0.04510 -0.00177 0.00014 0.35359 32 A16 0.01864 0.03328 0.00024 0.35509 33 A17 0.04104 0.03004 -0.00003 0.35549 34 A18 0.01677 -0.00763 0.00072 0.35835 35 A19 -0.00153 0.00088 -0.00047 0.36057 36 A20 0.01139 0.00193 -0.00026 0.36079 37 A21 -0.01017 -0.00236 0.00023 0.36233 38 A22 -0.01539 -0.03125 -0.00097 0.36261 39 A23 -0.03945 -0.03157 0.00641 0.39343 40 A24 -0.01472 0.00836 -0.00738 0.41262 41 A25 0.10962 0.08677 -0.00426 0.41318 42 A26 0.04360 -0.00272 -0.00560 0.49460 43 A27 0.00800 0.03140 0.000001000.00000 44 A28 0.10949 0.09411 0.000001000.00000 45 A29 0.00564 0.02247 0.000001000.00000 46 A30 0.04324 0.00815 0.000001000.00000 47 D1 0.16501 0.09043 0.000001000.00000 48 D2 0.16376 0.09205 0.000001000.00000 49 D3 -0.01451 -0.03258 0.000001000.00000 50 D4 -0.01577 -0.03095 0.000001000.00000 51 D5 0.05763 0.04788 0.000001000.00000 52 D6 0.16792 0.10853 0.000001000.00000 53 D7 -0.01142 -0.01411 0.000001000.00000 54 D8 0.05489 0.04286 0.000001000.00000 55 D9 0.16518 0.10352 0.000001000.00000 56 D10 -0.01416 -0.01912 0.000001000.00000 57 D11 0.00273 -0.00272 0.000001000.00000 58 D12 0.00047 0.00893 0.000001000.00000 59 D13 0.01071 -0.00303 0.000001000.00000 60 D14 -0.00913 0.00093 0.000001000.00000 61 D15 -0.01139 0.01258 0.000001000.00000 62 D16 -0.00114 0.00062 0.000001000.00000 63 D17 0.00184 -0.01273 0.000001000.00000 64 D18 -0.00042 -0.00107 0.000001000.00000 65 D19 0.00983 -0.01303 0.000001000.00000 66 D20 -0.05776 -0.04762 0.000001000.00000 67 D21 -0.05482 -0.04849 0.000001000.00000 68 D22 0.01258 0.02546 0.000001000.00000 69 D23 0.01551 0.02459 0.000001000.00000 70 D24 -0.16824 -0.10086 0.000001000.00000 71 D25 -0.16531 -0.10173 0.000001000.00000 72 D26 0.01545 0.03196 0.000001000.00000 73 D27 -0.16625 -0.10533 0.000001000.00000 74 D28 0.01676 0.03370 0.000001000.00000 75 D29 -0.16494 -0.10360 0.000001000.00000 76 D30 0.05495 0.04768 0.000001000.00000 77 D31 0.05369 0.04930 0.000001000.00000 78 D32 0.00094 -0.00427 0.000001000.00000 79 D33 0.00077 0.00976 0.000001000.00000 80 D34 0.01115 -0.00351 0.000001000.00000 81 D35 -0.01163 -0.00326 0.000001000.00000 82 D36 -0.01180 0.01077 0.000001000.00000 83 D37 -0.00141 -0.00250 0.000001000.00000 84 D38 -0.00039 -0.01484 0.000001000.00000 85 D39 -0.00056 -0.00081 0.000001000.00000 86 D40 0.00982 -0.01408 0.000001000.00000 87 D41 -0.05446 -0.04396 0.000001000.00000 88 D42 -0.05315 -0.04223 0.000001000.00000 RFO step: Lambda0=8.186950839D-05 Lambda=-1.80446730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03592198 RMS(Int)= 0.00078466 Iteration 2 RMS(Cart)= 0.00081276 RMS(Int)= 0.00035926 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 -0.00881 0.00000 -0.02431 -0.02433 2.59828 R2 2.02844 0.00010 0.00000 -0.00016 -0.00016 2.02828 R3 2.02941 -0.00085 0.00000 -0.00137 -0.00137 2.02804 R4 2.60323 0.00426 0.00000 0.01118 0.01115 2.61438 R5 2.04157 -0.00386 0.00000 -0.00932 -0.00932 2.03225 R6 4.03138 0.00305 0.00000 0.02498 0.02508 4.05646 R7 2.02843 0.00014 0.00000 -0.00055 -0.00055 2.02788 R8 2.02980 -0.00032 0.00000 0.00013 0.00013 2.02993 R9 2.61069 0.00044 0.00000 -0.00321 -0.00314 2.60755 R10 2.03030 -0.00037 0.00000 -0.00175 -0.00175 2.02855 R11 2.02832 0.00025 0.00000 0.00159 0.00159 2.02991 R12 2.59562 0.00240 0.00000 0.02696 0.02695 2.62257 R13 2.03687 -0.00109 0.00000 -0.00006 -0.00006 2.03681 R14 2.02882 -0.00017 0.00000 0.00052 0.00052 2.02934 R15 2.02822 0.00023 0.00000 0.00132 0.00132 2.02954 R16 4.05725 0.00632 0.00000 0.01400 0.01390 4.07114 A1 2.08900 0.00110 0.00000 0.02128 0.02128 2.11028 A2 2.08031 -0.00156 0.00000 -0.01576 -0.01571 2.06460 A3 2.01854 -0.00050 0.00000 -0.01253 -0.01250 2.00604 A4 2.09979 0.00196 0.00000 -0.00079 -0.00100 2.09879 A5 2.05586 0.00055 0.00000 0.02227 0.02237 2.07823 A6 2.08459 -0.00297 0.00000 -0.02012 -0.02006 2.06453 A7 1.79384 0.00085 0.00000 -0.00178 -0.00207 1.79176 A8 2.10108 0.00035 0.00000 0.01336 0.01332 2.11440 A9 2.06492 -0.00072 0.00000 -0.00427 -0.00430 2.06063 A10 1.76612 -0.00066 0.00000 -0.02394 -0.02369 1.74243 A11 1.57895 0.00124 0.00000 0.01931 0.01939 1.59835 A12 2.00983 -0.00035 0.00000 -0.00616 -0.00606 2.00377 A13 1.78656 0.00040 0.00000 0.00105 0.00090 1.78747 A14 1.61105 -0.00076 0.00000 0.00002 0.00001 1.61106 A15 1.72603 0.00263 0.00000 0.01695 0.01712 1.74315 A16 2.09224 -0.00007 0.00000 -0.00027 -0.00029 2.09195 A17 2.08755 -0.00114 0.00000 -0.00814 -0.00819 2.07936 A18 2.00481 0.00019 0.00000 0.00029 0.00020 2.00501 A19 2.13674 -0.00014 0.00000 -0.01847 -0.01871 2.11803 A20 2.03610 0.00111 0.00000 0.02144 0.02150 2.05760 A21 2.05307 -0.00131 0.00000 -0.00611 -0.00602 2.04705 A22 2.10017 -0.00105 0.00000 -0.02924 -0.03066 2.06951 A23 2.09942 -0.00092 0.00000 -0.02265 -0.02355 2.07587 A24 2.00061 0.00065 0.00000 0.01504 0.01287 2.01348 A25 1.79092 0.00048 0.00000 -0.00861 -0.00919 1.78173 A26 1.77279 -0.00040 0.00000 -0.01386 -0.01341 1.75938 A27 1.55092 0.00186 0.00000 0.03611 0.03633 1.58725 A28 1.77858 0.00047 0.00000 0.01384 0.01368 1.79225 A29 1.57612 0.00097 0.00000 0.04956 0.05013 1.62625 A30 1.73255 0.00173 0.00000 0.02536 0.02586 1.75841 D1 3.12784 -0.00175 0.00000 -0.02616 -0.02640 3.10144 D2 0.29853 0.00043 0.00000 -0.02740 -0.02757 0.27096 D3 -0.48841 -0.00413 0.00000 -0.04591 -0.04585 -0.53427 D4 2.96546 -0.00195 0.00000 -0.04715 -0.04702 2.91844 D5 -1.16668 0.00040 0.00000 -0.04126 -0.04111 -1.20779 D6 -3.10969 0.00045 0.00000 -0.01633 -0.01612 -3.12581 D7 0.53619 0.00212 0.00000 -0.02088 -0.02083 0.51536 D8 1.65752 -0.00117 0.00000 -0.03241 -0.03244 1.62509 D9 -0.28548 -0.00112 0.00000 -0.00748 -0.00745 -0.29293 D10 -2.92279 0.00055 0.00000 -0.01203 -0.01215 -2.93495 D11 0.00418 -0.00081 0.00000 0.04123 0.04122 0.04540 D12 2.12088 -0.00102 0.00000 0.04115 0.04109 2.16197 D13 -2.14449 -0.00067 0.00000 0.04347 0.04342 -2.10107 D14 2.18580 -0.00036 0.00000 0.04528 0.04539 2.23119 D15 -1.98068 -0.00057 0.00000 0.04520 0.04525 -1.93542 D16 0.03714 -0.00021 0.00000 0.04752 0.04759 0.08473 D17 -2.07662 -0.00051 0.00000 0.04079 0.04077 -2.03585 D18 0.04009 -0.00072 0.00000 0.04070 0.04063 0.08072 D19 2.05790 -0.00036 0.00000 0.04302 0.04297 2.10087 D20 1.17146 -0.00263 0.00000 -0.03621 -0.03643 1.13504 D21 -1.60414 -0.00134 0.00000 -0.02578 -0.02579 -1.62993 D22 -0.57364 -0.00195 0.00000 -0.03681 -0.03691 -0.61054 D23 2.93395 -0.00065 0.00000 -0.02638 -0.02627 2.90767 D24 3.05388 0.00037 0.00000 -0.01815 -0.01834 3.03554 D25 0.27828 0.00167 0.00000 -0.00772 -0.00771 0.27057 D26 0.55215 0.00224 0.00000 0.03962 0.03894 0.59109 D27 -3.03859 -0.00097 0.00000 -0.05092 -0.05039 -3.08898 D28 -2.95879 0.00142 0.00000 0.03449 0.03383 -2.92496 D29 -0.26634 -0.00180 0.00000 -0.05605 -0.05550 -0.32184 D30 1.18424 -0.00210 0.00000 -0.01279 -0.01294 1.17131 D31 -1.64507 0.00008 0.00000 -0.01403 -0.01410 -1.65917 D32 -0.03553 0.00082 0.00000 0.04703 0.04714 0.01160 D33 -2.14993 0.00160 0.00000 0.06296 0.06307 -2.08686 D34 2.12561 0.00062 0.00000 0.03654 0.03626 2.16187 D35 -2.20545 -0.00042 0.00000 0.03276 0.03282 -2.17264 D36 1.96334 0.00036 0.00000 0.04868 0.04875 2.01209 D37 -0.04431 -0.00063 0.00000 0.02226 0.02194 -0.02237 D38 2.05363 -0.00028 0.00000 0.03879 0.03892 2.09256 D39 -0.06076 0.00050 0.00000 0.05471 0.05486 -0.00591 D40 -2.06841 -0.00049 0.00000 0.02829 0.02805 -2.04036 D41 -1.14866 0.00109 0.00000 -0.01965 -0.01947 -1.16813 D42 1.62359 0.00027 0.00000 -0.02477 -0.02458 1.59901 Item Value Threshold Converged? Maximum Force 0.008811 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.139421 0.001800 NO RMS Displacement 0.036011 0.001200 NO Predicted change in Energy=-9.233732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655360 2.713537 -0.067592 2 6 0 1.383925 1.547604 -0.084549 3 6 0 0.826164 0.384393 -0.584384 4 6 0 -0.665476 -0.090997 0.884236 5 6 0 -0.566559 0.969446 1.761546 6 6 0 -0.884295 2.262463 1.370199 7 1 0 1.064345 3.613217 0.351131 8 1 0 2.256383 1.467445 0.539086 9 1 0 0.077723 0.856690 2.618229 10 1 0 -1.674789 2.403692 0.657184 11 1 0 -0.746718 3.065738 2.069674 12 1 0 -0.080212 2.864910 -0.834249 13 1 0 1.376661 -0.536729 -0.591309 14 1 0 0.082635 0.470894 -1.354819 15 1 0 -1.447283 -0.105058 0.148775 16 1 0 -0.317994 -1.059402 1.192959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374952 0.000000 3 C 2.391894 1.383471 0.000000 4 C 3.242838 2.797070 2.146586 0.000000 5 C 2.807256 2.747130 2.790225 1.379855 0.000000 6 C 2.154356 2.787855 3.205185 2.413051 1.387804 7 H 1.073322 2.135112 3.370047 4.122824 3.411545 8 H 2.117565 1.075421 2.116770 3.329434 3.116314 9 H 3.315898 3.080346 3.322643 2.111206 1.077831 10 H 2.459858 3.261715 3.445842 2.700692 2.122463 11 H 2.580267 3.388959 4.087492 3.372957 2.126462 12 H 1.073193 2.107378 2.652718 3.468877 3.250764 13 H 3.370280 2.145065 1.073108 2.558561 3.403028 14 H 2.648474 2.113350 1.074192 2.426676 3.222071 15 H 3.523124 3.286559 2.438370 1.073462 2.128677 16 H 4.095300 3.365269 2.559803 1.074180 2.121628 6 7 8 9 10 6 C 0.000000 7 H 2.580743 0.000000 8 H 3.344647 2.461832 0.000000 9 H 2.111695 3.702917 3.072851 0.000000 10 H 1.073879 3.009896 4.042848 3.051264 0.000000 11 H 1.073985 2.555987 3.730397 2.420849 1.815144 12 H 2.422619 1.809723 3.049367 3.997186 2.231540 13 H 4.098160 4.267058 2.463416 3.732290 4.417709 14 H 3.401529 3.707858 3.050438 3.991738 3.297333 15 H 2.722864 4.491635 4.042555 3.057582 2.569838 16 H 3.374448 4.944988 3.666050 2.420619 3.757788 11 12 13 14 15 11 H 0.000000 12 H 2.986190 0.000000 13 H 4.956545 3.708456 0.000000 14 H 4.375865 2.455367 1.809076 0.000000 15 H 3.772876 3.414078 2.951055 2.221073 0.000000 16 H 4.239012 4.423386 2.515681 2.998914 1.810079 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163285 1.128838 0.171457 2 6 0 -1.365708 -0.087672 -0.436508 3 6 0 -0.988156 -1.256464 0.200182 4 6 0 1.154953 -1.138707 0.167809 5 6 0 1.375708 0.088863 -0.422393 6 6 0 0.986405 1.268276 0.196823 7 1 0 -1.418403 2.044024 -0.327911 8 1 0 -1.542106 -0.119024 -1.496900 9 1 0 1.521729 0.116097 -1.489939 10 1 0 1.029765 1.324392 1.268359 11 1 0 1.132873 2.198877 -0.318901 12 1 0 -1.196538 1.173682 1.243197 13 1 0 -1.126253 -2.212586 -0.267067 14 1 0 -1.000627 -1.273660 1.274164 15 1 0 1.219811 -1.238187 1.234683 16 1 0 1.380246 -2.032411 -0.383914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469138 3.7615181 2.3970776 Standard basis: 3-21G (6D, 7F) There are 74 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 229.0444227930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601918094 A.U. after 13 cycles Convg = 0.4176D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004024034 0.002310403 0.004223847 2 6 0.003743544 -0.005181158 -0.010630629 3 6 -0.000514936 0.000872369 0.003540020 4 6 0.004573110 -0.002275541 0.001335913 5 6 -0.005215165 0.007562730 -0.001768844 6 6 0.001710983 -0.006810538 0.006667627 7 1 0.000849391 -0.000454832 0.000285849 8 1 -0.000793371 0.000427384 0.001001149 9 1 -0.000625444 -0.000412599 -0.001351256 10 1 0.000850578 0.001207529 -0.001184498 11 1 -0.000522351 0.000984521 -0.001063767 12 1 -0.000253370 0.001118887 -0.000553764 13 1 0.001498081 0.000731912 0.000546117 14 1 0.000455049 -0.000624531 -0.000734371 15 1 0.000038162 0.001113609 -0.000444742 16 1 -0.001770229 -0.000570146 0.000131347 ------------------------------------------------------------------- Cartesian Forces: Max 0.010630629 RMS 0.003020372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005735477 RMS 0.001360890 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20991 -0.00247 0.01142 0.01524 0.01836 Eigenvalues --- 0.01994 0.02296 0.02705 0.02920 0.03743 Eigenvalues --- 0.04007 0.04838 0.05337 0.05629 0.05749 Eigenvalues --- 0.06255 0.06346 0.06896 0.07272 0.07505 Eigenvalues --- 0.07550 0.09008 0.09867 0.12086 0.14929 Eigenvalues --- 0.16649 0.19113 0.28219 0.31954 0.33447 Eigenvalues --- 0.35359 0.35511 0.35550 0.35838 0.36060 Eigenvalues --- 0.36080 0.36233 0.36268 0.39517 0.41227 Eigenvalues --- 0.42265 0.497431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56275 -0.56159 -0.23587 0.23579 0.23252 R1 D6 D9 D27 D29 1 -0.23016 -0.11029 -0.10353 0.10344 0.10196 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05978 -0.23016 0.00002 -0.20991 2 R2 0.00429 0.00205 0.00037 -0.00247 3 R3 0.00345 0.00337 -0.00011 0.01142 4 R4 -0.05998 0.23252 0.00092 0.01524 5 R5 0.00000 0.00243 0.00096 0.01836 6 R6 0.57983 -0.56159 0.00074 0.01994 7 R7 -0.00428 -0.00180 0.00034 0.02296 8 R8 -0.00343 -0.00360 -0.00014 0.02705 9 R9 -0.06075 0.23579 0.00084 0.02920 10 R10 -0.00343 -0.00337 -0.00072 0.03743 11 R11 -0.00428 -0.00207 -0.00019 0.04007 12 R12 0.06108 -0.23587 0.00058 0.04838 13 R13 0.00000 -0.00080 -0.00066 0.05337 14 R14 0.00345 0.00336 0.00066 0.05629 15 R15 0.00429 0.00213 -0.00138 0.05749 16 R16 -0.57970 0.56275 -0.00067 0.06255 17 A1 -0.04256 0.03047 0.00048 0.06346 18 A2 -0.01785 0.02881 0.00147 0.06896 19 A3 -0.01722 -0.00426 -0.00009 0.07272 20 A4 -0.00251 -0.00115 -0.00117 0.07505 21 A5 -0.01045 0.01157 0.00094 0.07550 22 A6 0.01290 -0.00912 0.00208 0.09008 23 A7 -0.10828 0.08674 0.00252 0.09867 24 A8 0.04337 -0.03881 -0.00009 0.12086 25 A9 0.01794 -0.02597 -0.00069 0.14929 26 A10 -0.04173 0.01188 -0.00299 0.16649 27 A11 -0.01051 0.01815 0.00023 0.19113 28 A12 0.01730 0.00849 0.00026 0.28219 29 A13 -0.10910 0.09345 0.00412 0.31954 30 A14 -0.00737 0.02227 0.00055 0.33447 31 A15 -0.04501 0.00127 -0.00008 0.35359 32 A16 0.01973 -0.03392 -0.00033 0.35511 33 A17 0.04219 -0.03043 0.00009 0.35550 34 A18 0.01771 0.00675 -0.00028 0.35838 35 A19 0.00249 -0.00575 0.00031 0.36060 36 A20 0.00954 0.00113 0.00008 0.36080 37 A21 -0.01192 0.00401 -0.00004 0.36233 38 A22 -0.02071 0.03555 0.00052 0.36268 39 A23 -0.04605 0.03618 -0.00131 0.39517 40 A24 -0.01982 -0.00399 0.00156 0.41227 41 A25 0.10696 -0.08562 0.00805 0.42265 42 A26 0.04222 0.00351 -0.00662 0.49743 43 A27 0.01109 -0.03304 0.000001000.00000 44 A28 0.11006 -0.09597 0.000001000.00000 45 A29 0.00873 -0.02360 0.000001000.00000 46 A30 0.04529 -0.00949 0.000001000.00000 47 D1 0.16762 -0.08992 0.000001000.00000 48 D2 0.16552 -0.09308 0.000001000.00000 49 D3 -0.01194 0.03291 0.000001000.00000 50 D4 -0.01404 0.02975 0.000001000.00000 51 D5 0.05662 -0.05035 0.000001000.00000 52 D6 0.16754 -0.11029 0.000001000.00000 53 D7 -0.01232 0.01272 0.000001000.00000 54 D8 0.05463 -0.04359 0.000001000.00000 55 D9 0.16554 -0.10353 0.000001000.00000 56 D10 -0.01431 0.01948 0.000001000.00000 57 D11 -0.00011 0.00414 0.000001000.00000 58 D12 -0.00140 -0.00795 0.000001000.00000 59 D13 0.00935 0.00385 0.000001000.00000 60 D14 -0.00959 -0.00126 0.000001000.00000 61 D15 -0.01088 -0.01336 0.000001000.00000 62 D16 -0.00012 -0.00156 0.000001000.00000 63 D17 0.00120 0.01247 0.000001000.00000 64 D18 -0.00010 0.00038 0.000001000.00000 65 D19 0.01066 0.01218 0.000001000.00000 66 D20 -0.05683 0.04898 0.000001000.00000 67 D21 -0.05465 0.04989 0.000001000.00000 68 D22 0.01343 -0.02479 0.000001000.00000 69 D23 0.01561 -0.02388 0.000001000.00000 70 D24 -0.16641 0.09974 0.000001000.00000 71 D25 -0.16423 0.10066 0.000001000.00000 72 D26 0.01254 -0.03006 0.000001000.00000 73 D27 -0.16565 0.10344 0.000001000.00000 74 D28 0.01477 -0.03155 0.000001000.00000 75 D29 -0.16342 0.10196 0.000001000.00000 76 D30 0.05710 -0.04648 0.000001000.00000 77 D31 0.05501 -0.04964 0.000001000.00000 78 D32 0.00263 0.00251 0.000001000.00000 79 D33 0.00017 -0.00892 0.000001000.00000 80 D34 0.01138 0.00235 0.000001000.00000 81 D35 -0.00870 0.00073 0.000001000.00000 82 D36 -0.01115 -0.01070 0.000001000.00000 83 D37 0.00005 0.00056 0.000001000.00000 84 D38 0.00187 0.01196 0.000001000.00000 85 D39 -0.00059 0.00053 0.000001000.00000 86 D40 0.01062 0.01180 0.000001000.00000 87 D41 -0.05667 0.04342 0.000001000.00000 88 D42 -0.05444 0.04193 0.000001000.00000 RFO step: Lambda0=1.351240397D-09 Lambda=-2.54406469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09255105 RMS(Int)= 0.00369658 Iteration 2 RMS(Cart)= 0.00461709 RMS(Int)= 0.00125202 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00125201 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59828 0.00444 0.00000 0.03693 0.03764 2.63592 R2 2.02828 0.00005 0.00000 0.00103 0.00103 2.02931 R3 2.02804 0.00073 0.00000 0.00314 0.00314 2.03118 R4 2.61438 -0.00299 0.00000 -0.01809 -0.01861 2.59577 R5 2.03225 -0.00009 0.00000 0.00269 0.00269 2.03494 R6 4.05646 0.00131 0.00000 -0.08572 -0.08579 3.97067 R7 2.02788 0.00014 0.00000 0.00040 0.00040 2.02828 R8 2.02993 0.00016 0.00000 0.00192 0.00192 2.03185 R9 2.60755 0.00145 0.00000 0.02975 0.03001 2.63755 R10 2.02855 0.00026 0.00000 0.00191 0.00191 2.03046 R11 2.02991 -0.00002 0.00000 0.00111 0.00111 2.03101 R12 2.62257 -0.00574 0.00000 -0.03450 -0.03525 2.58732 R13 2.03681 -0.00140 0.00000 0.00625 0.00625 2.04306 R14 2.02934 0.00032 0.00000 0.00363 0.00363 2.03296 R15 2.02954 -0.00002 0.00000 -0.00017 -0.00017 2.02937 R16 4.07114 0.00074 0.00000 -0.11271 -0.11246 3.95869 A1 2.11028 -0.00064 0.00000 -0.02065 -0.02064 2.08965 A2 2.06460 0.00029 0.00000 0.02797 0.02838 2.09299 A3 2.00604 0.00005 0.00000 -0.01743 -0.01762 1.98842 A4 2.09879 0.00220 0.00000 0.00089 -0.00199 2.09680 A5 2.07823 -0.00224 0.00000 -0.02300 -0.02217 2.05606 A6 2.06453 -0.00049 0.00000 0.00575 0.00582 2.07035 A7 1.79176 -0.00040 0.00000 -0.01068 -0.01483 1.77693 A8 2.11440 -0.00124 0.00000 0.02008 0.02132 2.13572 A9 2.06063 0.00066 0.00000 -0.00814 -0.00851 2.05212 A10 1.74243 0.00204 0.00000 -0.01465 -0.01288 1.72955 A11 1.59835 -0.00080 0.00000 0.02150 0.02297 1.62132 A12 2.00377 0.00022 0.00000 -0.01038 -0.01060 1.99317 A13 1.78747 0.00097 0.00000 0.02785 0.02418 1.81165 A14 1.61106 -0.00108 0.00000 -0.03631 -0.03560 1.57546 A15 1.74315 0.00087 0.00000 0.08017 0.08329 1.82644 A16 2.09195 -0.00068 0.00000 0.00473 0.00539 2.09734 A17 2.07936 0.00020 0.00000 -0.03838 -0.04085 2.03851 A18 2.00501 0.00007 0.00000 -0.00062 -0.00087 2.00414 A19 2.11803 0.00332 0.00000 0.01659 0.01469 2.13272 A20 2.05760 -0.00257 0.00000 -0.03190 -0.03097 2.02663 A21 2.04705 -0.00083 0.00000 0.00623 0.00648 2.05353 A22 2.06951 0.00104 0.00000 -0.00554 -0.00549 2.06402 A23 2.07587 0.00030 0.00000 0.02263 0.02370 2.09956 A24 2.01348 -0.00059 0.00000 -0.01917 -0.01951 1.99396 A25 1.78173 0.00081 0.00000 0.03855 0.03581 1.81754 A26 1.75938 0.00031 0.00000 -0.00396 -0.00188 1.75750 A27 1.58725 -0.00047 0.00000 -0.01392 -0.01449 1.57276 A28 1.79225 0.00001 0.00000 -0.00709 -0.01139 1.78086 A29 1.62625 -0.00233 0.00000 0.01315 0.01456 1.64080 A30 1.75841 0.00080 0.00000 -0.00389 -0.00215 1.75626 D1 3.10144 -0.00095 0.00000 -0.07475 -0.07593 3.02551 D2 0.27096 0.00105 0.00000 -0.01629 -0.01708 0.25388 D3 -0.53427 -0.00163 0.00000 -0.10200 -0.10248 -0.63675 D4 2.91844 0.00037 0.00000 -0.04354 -0.04364 2.87481 D5 -1.20779 0.00322 0.00000 -0.02556 -0.02495 -1.23274 D6 -3.12581 0.00152 0.00000 -0.00863 -0.00742 -3.13323 D7 0.51536 0.00224 0.00000 -0.00895 -0.00910 0.50626 D8 1.62509 0.00092 0.00000 -0.08861 -0.08919 1.53590 D9 -0.29293 -0.00078 0.00000 -0.07168 -0.07166 -0.36459 D10 -2.93495 -0.00005 0.00000 -0.07200 -0.07333 -3.00828 D11 0.04540 0.00078 0.00000 0.15280 0.15229 0.19769 D12 2.16197 -0.00005 0.00000 0.15251 0.15177 2.31374 D13 -2.10107 -0.00010 0.00000 0.15448 0.15272 -1.94835 D14 2.23119 0.00010 0.00000 0.16490 0.16510 2.39629 D15 -1.93542 -0.00074 0.00000 0.16461 0.16458 -1.77084 D16 0.08473 -0.00078 0.00000 0.16658 0.16553 0.25026 D17 -2.03585 0.00038 0.00000 0.15705 0.15736 -1.87849 D18 0.08072 -0.00045 0.00000 0.15677 0.15684 0.23756 D19 2.10087 -0.00050 0.00000 0.15873 0.15779 2.25866 D20 1.13504 -0.00100 0.00000 -0.09348 -0.09492 1.04011 D21 -1.62993 -0.00055 0.00000 -0.06731 -0.06787 -1.69780 D22 -0.61054 -0.00010 0.00000 -0.06884 -0.06901 -0.67956 D23 2.90767 0.00036 0.00000 -0.04267 -0.04196 2.86571 D24 3.03554 0.00080 0.00000 0.00664 0.00416 3.03970 D25 0.27057 0.00125 0.00000 0.03281 0.03122 0.30179 D26 0.59109 -0.00001 0.00000 -0.01650 -0.01658 0.57450 D27 -3.08898 0.00129 0.00000 -0.02649 -0.02524 -3.11421 D28 -2.92496 -0.00082 0.00000 -0.05041 -0.05168 -2.97664 D29 -0.32184 0.00048 0.00000 -0.06039 -0.06034 -0.38217 D30 1.17131 -0.00163 0.00000 -0.08817 -0.08944 1.08187 D31 -1.65917 0.00037 0.00000 -0.02972 -0.03059 -1.68976 D32 0.01160 0.00009 0.00000 0.13679 0.13629 0.14789 D33 -2.08686 -0.00031 0.00000 0.14010 0.14007 -1.94679 D34 2.16187 0.00073 0.00000 0.15730 0.15702 2.31889 D35 -2.17264 0.00035 0.00000 0.14612 0.14566 -2.02697 D36 2.01209 -0.00005 0.00000 0.14943 0.14944 2.16153 D37 -0.02237 0.00100 0.00000 0.16663 0.16639 0.14403 D38 2.09256 0.00037 0.00000 0.16745 0.16697 2.25952 D39 -0.00591 -0.00002 0.00000 0.17077 0.17075 0.16484 D40 -2.04036 0.00102 0.00000 0.18796 0.18770 -1.85266 D41 -1.16813 0.00241 0.00000 -0.02602 -0.02524 -1.19338 D42 1.59901 0.00159 0.00000 -0.05992 -0.06034 1.53867 Item Value Threshold Converged? Maximum Force 0.005735 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.284705 0.001800 NO RMS Displacement 0.092298 0.001200 NO Predicted change in Energy=-1.433551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671840 2.707905 -0.000073 2 6 0 1.378547 1.509730 -0.103027 3 6 0 0.769796 0.392222 -0.620169 4 6 0 -0.586746 -0.103657 0.905903 5 6 0 -0.564234 1.010459 1.746325 6 6 0 -0.903065 2.262305 1.307403 7 1 0 1.116262 3.546839 0.501790 8 1 0 2.244463 1.381831 0.524213 9 1 0 0.076965 0.939293 2.613887 10 1 0 -1.658943 2.348091 0.546726 11 1 0 -0.850852 3.102664 1.973977 12 1 0 -0.035275 2.980452 -0.762316 13 1 0 1.277161 -0.549451 -0.708773 14 1 0 -0.012824 0.540875 -1.342305 15 1 0 -1.370444 -0.216361 0.179536 16 1 0 -0.212782 -1.025354 1.313023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394869 0.000000 3 C 2.399270 1.373622 0.000000 4 C 3.210874 2.735568 2.101190 0.000000 5 C 2.731137 2.728328 2.786063 1.395733 0.000000 6 C 2.094846 2.785936 3.164049 2.420544 1.369152 7 H 1.073866 2.141124 3.366072 4.048415 3.287272 8 H 2.122850 1.076846 2.112718 3.219954 3.085491 9 H 3.211643 3.066127 3.352375 2.108427 1.081140 10 H 2.420951 3.217355 3.329540 2.699941 2.103969 11 H 2.524144 3.438257 4.086880 3.389841 2.123981 12 H 1.074853 2.143964 2.714273 3.549480 3.233258 13 H 3.388072 2.148821 1.073321 2.506005 3.442610 14 H 2.639388 2.100097 1.075208 2.408163 3.172413 15 H 3.571346 3.258249 2.364430 1.074474 2.147066 16 H 4.055120 3.311220 2.590794 1.074766 2.110878 6 7 8 9 10 6 C 0.000000 7 H 2.525217 0.000000 8 H 3.360886 2.441435 0.000000 9 H 2.101837 3.512889 3.043128 0.000000 10 H 1.075798 3.023371 4.021286 3.044872 0.000000 11 H 1.073895 2.496830 3.826756 2.439365 1.805391 12 H 2.356382 1.801332 3.067239 3.946857 2.179396 13 H 4.089538 4.274452 2.487122 3.833654 4.311929 14 H 3.282804 3.702883 3.047366 3.977218 3.089365 15 H 2.763026 4.522083 3.967439 3.058855 2.606622 16 H 3.359349 4.830053 3.529138 2.374035 3.749497 11 12 13 14 15 11 H 0.000000 12 H 2.857867 0.000000 13 H 5.006349 3.766373 0.000000 14 H 4.273498 2.507674 1.803949 0.000000 15 H 3.808664 3.590178 2.812446 2.175441 0.000000 16 H 4.229011 4.514978 2.556183 3.089308 1.810924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012056 1.242204 0.103657 2 6 0 -1.363778 0.002576 -0.430452 3 6 0 -1.085033 -1.150747 0.261634 4 6 0 1.007399 -1.254093 0.100242 5 6 0 1.364435 -0.003408 -0.406099 6 6 0 1.075755 1.160562 0.254518 7 1 0 -1.134644 2.130655 -0.486950 8 1 0 -1.522460 -0.059456 -1.493734 9 1 0 1.518603 0.051037 -1.474805 10 1 0 1.073059 1.148503 1.330245 11 1 0 1.342545 2.107874 -0.175218 12 1 0 -1.084175 1.409506 1.162957 13 1 0 -1.332801 -2.123304 -0.118840 14 1 0 -1.053887 -1.092090 1.334789 15 1 0 1.083888 -1.452100 1.153541 16 1 0 1.189530 -2.103197 -0.532981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325257 3.8838606 2.4420916 Standard basis: 3-21G (6D, 7F) There are 74 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 230.2326644141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.600105345 A.U. after 14 cycles Convg = 0.9469D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004295692 -0.005045528 0.000861466 2 6 0.000776321 0.016317236 -0.004910839 3 6 -0.003061313 -0.004967780 -0.000426555 4 6 -0.003473815 0.007425160 0.010565839 5 6 0.000582229 -0.020011418 0.001540408 6 6 -0.005300032 0.006987859 -0.001114996 7 1 0.002207887 -0.000256101 -0.000959822 8 1 -0.000700652 -0.000244969 -0.000923441 9 1 -0.003020221 0.001136969 -0.001650104 10 1 0.000570901 0.000484183 0.000058215 11 1 0.001178314 -0.000130895 0.000384291 12 1 0.002441297 -0.001974029 -0.001777340 13 1 0.002989361 0.001390062 0.001232080 14 1 0.000873719 -0.000651183 -0.000956857 15 1 -0.001045564 0.001038099 0.001709193 16 1 0.000685877 -0.001497665 -0.003631538 ------------------------------------------------------------------- Cartesian Forces: Max 0.020011418 RMS 0.004789407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009931106 RMS 0.002478420 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20960 0.00045 0.01194 0.01578 0.01863 Eigenvalues --- 0.01994 0.02315 0.02706 0.03054 0.03827 Eigenvalues --- 0.04009 0.04826 0.05336 0.05629 0.05778 Eigenvalues --- 0.06291 0.06358 0.06882 0.07241 0.07489 Eigenvalues --- 0.07555 0.08995 0.09864 0.11925 0.14837 Eigenvalues --- 0.16692 0.19117 0.28172 0.31767 0.33449 Eigenvalues --- 0.35359 0.35510 0.35547 0.35836 0.36062 Eigenvalues --- 0.36079 0.36232 0.36268 0.39422 0.41039 Eigenvalues --- 0.42876 0.496331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56516 -0.56205 -0.23571 0.23566 0.23204 R1 D6 D27 D9 D29 1 -0.22989 -0.11008 0.10320 -0.10314 0.10237 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06047 -0.22989 -0.00089 -0.20960 2 R2 0.00428 0.00206 -0.00085 0.00045 3 R3 0.00343 0.00333 -0.00155 0.01194 4 R4 -0.05800 0.23204 0.00151 0.01578 5 R5 -0.00001 0.00243 -0.00110 0.01863 6 R6 0.58027 -0.56205 -0.00022 0.01994 7 R7 -0.00431 -0.00179 -0.00125 0.02315 8 R8 -0.00345 -0.00362 0.00062 0.02706 9 R9 -0.06235 0.23566 -0.00384 0.03054 10 R10 -0.00346 -0.00338 0.00377 0.03827 11 R11 -0.00431 -0.00210 -0.00228 0.04009 12 R12 0.06030 -0.23571 0.00095 0.04826 13 R13 -0.00001 -0.00098 -0.00092 0.05336 14 R14 0.00343 0.00333 -0.00097 0.05629 15 R15 0.00428 0.00213 0.00228 0.05778 16 R16 -0.58110 0.56516 0.00355 0.06291 17 A1 -0.04211 0.02927 -0.00116 0.06358 18 A2 -0.02171 0.03173 -0.00051 0.06882 19 A3 -0.01721 -0.00371 -0.00071 0.07241 20 A4 -0.00820 0.00481 -0.00043 0.07489 21 A5 -0.00682 0.00821 0.00001 0.07555 22 A6 0.01498 -0.01127 -0.00307 0.08995 23 A7 -0.10718 0.08582 -0.00155 0.09864 24 A8 0.04322 -0.03892 0.00186 0.11925 25 A9 0.01694 -0.02524 -0.00144 0.14837 26 A10 -0.04228 0.01246 0.00871 0.16692 27 A11 -0.00961 0.01732 -0.00463 0.19117 28 A12 0.01732 0.00872 0.00264 0.28172 29 A13 -0.10940 0.09193 0.00284 0.31767 30 A14 -0.00775 0.02237 0.00222 0.33449 31 A15 -0.04720 0.00344 0.00013 0.35359 32 A16 0.02233 -0.03553 0.00015 0.35510 33 A17 0.04976 -0.03477 -0.00014 0.35547 34 A18 0.02049 0.00366 0.00037 0.35836 35 A19 0.00811 -0.01178 -0.00085 0.36062 36 A20 0.00554 0.00499 -0.00025 0.36079 37 A21 -0.01367 0.00601 -0.00024 0.36232 38 A22 -0.01866 0.03417 -0.00029 0.36268 39 A23 -0.04819 0.03781 0.00353 0.39422 40 A24 -0.01980 -0.00403 0.00772 0.41039 41 A25 0.10704 -0.08342 -0.01557 0.42876 42 A26 0.04286 0.00196 -0.00491 0.49633 43 A27 0.00944 -0.03233 0.000001000.00000 44 A28 0.10990 -0.09637 0.000001000.00000 45 A29 0.00618 -0.02167 0.000001000.00000 46 A30 0.04617 -0.00998 0.000001000.00000 47 D1 0.16740 -0.08902 0.000001000.00000 48 D2 0.16432 -0.09183 0.000001000.00000 49 D3 -0.01195 0.03319 0.000001000.00000 50 D4 -0.01503 0.03038 0.000001000.00000 51 D5 0.05372 -0.04776 0.000001000.00000 52 D6 0.16764 -0.11008 0.000001000.00000 53 D7 -0.01298 0.01338 0.000001000.00000 54 D8 0.05223 -0.04082 0.000001000.00000 55 D9 0.16614 -0.10314 0.000001000.00000 56 D10 -0.01448 0.02032 0.000001000.00000 57 D11 -0.00705 0.00802 0.000001000.00000 58 D12 -0.00294 -0.00828 0.000001000.00000 59 D13 0.00993 0.00253 0.000001000.00000 60 D14 -0.01369 0.00066 0.000001000.00000 61 D15 -0.00958 -0.01564 0.000001000.00000 62 D16 0.00329 -0.00483 0.000001000.00000 63 D17 -0.00345 0.01467 0.000001000.00000 64 D18 0.00066 -0.00163 0.000001000.00000 65 D19 0.01353 0.00917 0.000001000.00000 66 D20 -0.05794 0.04881 0.000001000.00000 67 D21 -0.05466 0.04931 0.000001000.00000 68 D22 0.01223 -0.02364 0.000001000.00000 69 D23 0.01551 -0.02313 0.000001000.00000 70 D24 -0.16398 0.09698 0.000001000.00000 71 D25 -0.16070 0.09749 0.000001000.00000 72 D26 0.01473 -0.03139 0.000001000.00000 73 D27 -0.16433 0.10320 0.000001000.00000 74 D28 0.01568 -0.03221 0.000001000.00000 75 D29 -0.16338 0.10237 0.000001000.00000 76 D30 0.05832 -0.04656 0.000001000.00000 77 D31 0.05523 -0.04937 0.000001000.00000 78 D32 0.00807 -0.00204 0.000001000.00000 79 D33 0.00332 -0.01179 0.000001000.00000 80 D34 0.01450 -0.00072 0.000001000.00000 81 D35 -0.00718 -0.00166 0.000001000.00000 82 D36 -0.01193 -0.01140 0.000001000.00000 83 D37 -0.00075 -0.00034 0.000001000.00000 84 D38 0.00466 0.00869 0.000001000.00000 85 D39 -0.00009 -0.00105 0.000001000.00000 86 D40 0.01109 0.01001 0.000001000.00000 87 D41 -0.05142 0.04003 0.000001000.00000 88 D42 -0.05047 0.03921 0.000001000.00000 RFO step: Lambda0=3.757904539D-06 Lambda=-3.41316097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03907514 RMS(Int)= 0.00092935 Iteration 2 RMS(Cart)= 0.00100537 RMS(Int)= 0.00032890 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00993 0.00000 -0.02462 -0.02430 2.61162 R2 2.02931 0.00027 0.00000 0.00060 0.00060 2.02991 R3 2.03118 -0.00085 0.00000 -0.00211 -0.00211 2.02907 R4 2.59577 0.00454 0.00000 0.01567 0.01557 2.61133 R5 2.03494 -0.00107 0.00000 0.00016 0.00016 2.03510 R6 3.97067 0.00631 0.00000 0.05164 0.05154 4.02221 R7 2.02828 0.00009 0.00000 0.00018 0.00018 2.02846 R8 2.03185 -0.00008 0.00000 -0.00106 -0.00106 2.03079 R9 2.63755 -0.00940 0.00000 -0.02677 -0.02677 2.61079 R10 2.03046 -0.00050 0.00000 -0.00141 -0.00141 2.02905 R11 2.03101 0.00015 0.00000 -0.00105 -0.00105 2.02996 R12 2.58732 0.00977 0.00000 0.02729 0.02700 2.61432 R13 2.04306 -0.00319 0.00000 -0.00917 -0.00917 2.03389 R14 2.03296 -0.00040 0.00000 -0.00185 -0.00185 2.03112 R15 2.02937 0.00019 0.00000 -0.00041 -0.00041 2.02896 R16 3.95869 0.00709 0.00000 0.07893 0.07907 4.03775 A1 2.08965 -0.00166 0.00000 -0.00802 -0.00792 2.08172 A2 2.09299 -0.00099 0.00000 -0.01381 -0.01369 2.07929 A3 1.98842 0.00116 0.00000 0.01598 0.01561 2.00403 A4 2.09680 -0.00076 0.00000 0.00533 0.00475 2.10156 A5 2.05606 0.00105 0.00000 0.00781 0.00792 2.06398 A6 2.07035 -0.00073 0.00000 -0.00241 -0.00248 2.06786 A7 1.77693 0.00287 0.00000 0.01345 0.01274 1.78967 A8 2.13572 -0.00092 0.00000 -0.01952 -0.01925 2.11647 A9 2.05212 -0.00114 0.00000 0.00430 0.00413 2.05625 A10 1.72955 -0.00033 0.00000 0.01056 0.01089 1.74043 A11 1.62132 -0.00019 0.00000 -0.01350 -0.01313 1.60819 A12 1.99317 0.00091 0.00000 0.01034 0.01030 2.00347 A13 1.81165 -0.00019 0.00000 -0.00764 -0.00807 1.80358 A14 1.57546 -0.00008 0.00000 0.02045 0.02053 1.59598 A15 1.82644 -0.00077 0.00000 -0.07544 -0.07422 1.75221 A16 2.09734 -0.00002 0.00000 -0.00609 -0.00615 2.09119 A17 2.03851 0.00100 0.00000 0.04517 0.04392 2.08243 A18 2.00414 -0.00047 0.00000 -0.00686 -0.00731 1.99683 A19 2.13272 -0.00162 0.00000 -0.01440 -0.01464 2.11808 A20 2.02663 0.00230 0.00000 0.02360 0.02379 2.05042 A21 2.05353 -0.00116 0.00000 -0.00520 -0.00525 2.04829 A22 2.06402 -0.00039 0.00000 0.00250 0.00257 2.06659 A23 2.09956 0.00013 0.00000 -0.00030 -0.00005 2.09952 A24 1.99396 0.00034 0.00000 0.00650 0.00619 2.00016 A25 1.81754 0.00051 0.00000 -0.02500 -0.02506 1.79248 A26 1.75750 0.00281 0.00000 0.02551 0.02559 1.78310 A27 1.57276 -0.00015 0.00000 0.01491 0.01451 1.58727 A28 1.78086 0.00138 0.00000 0.01623 0.01538 1.79624 A29 1.64080 -0.00069 0.00000 -0.01791 -0.01756 1.62324 A30 1.75626 -0.00095 0.00000 -0.01604 -0.01580 1.74046 D1 3.02551 -0.00021 0.00000 0.03789 0.03786 3.06337 D2 0.25388 0.00123 0.00000 0.00664 0.00659 0.26047 D3 -0.63675 -0.00309 0.00000 0.02992 0.02977 -0.60698 D4 2.87481 -0.00164 0.00000 -0.00133 -0.00149 2.87332 D5 -1.23274 0.00055 0.00000 0.00361 0.00349 -1.22925 D6 -3.13323 -0.00076 0.00000 -0.01114 -0.01096 3.13899 D7 0.50626 0.00161 0.00000 -0.00325 -0.00338 0.50289 D8 1.53590 -0.00053 0.00000 0.03727 0.03700 1.57290 D9 -0.36459 -0.00184 0.00000 0.02251 0.02255 -0.34204 D10 -3.00828 0.00053 0.00000 0.03040 0.03014 -2.97814 D11 0.19769 -0.00156 0.00000 -0.06154 -0.06169 0.13600 D12 2.31374 -0.00164 0.00000 -0.06313 -0.06344 2.25030 D13 -1.94835 -0.00225 0.00000 -0.07422 -0.07488 -2.02323 D14 2.39629 -0.00168 0.00000 -0.07396 -0.07381 2.32249 D15 -1.77084 -0.00175 0.00000 -0.07555 -0.07556 -1.84640 D16 0.25026 -0.00237 0.00000 -0.08664 -0.08700 0.16326 D17 -1.87849 -0.00083 0.00000 -0.06473 -0.06458 -1.94307 D18 0.23756 -0.00091 0.00000 -0.06632 -0.06633 0.17123 D19 2.25866 -0.00152 0.00000 -0.07740 -0.07777 2.18089 D20 1.04011 -0.00247 0.00000 0.03137 0.03113 1.07124 D21 -1.69780 -0.00098 0.00000 0.02106 0.02103 -1.67677 D22 -0.67956 -0.00225 0.00000 0.01356 0.01353 -0.66602 D23 2.86571 -0.00075 0.00000 0.00324 0.00343 2.86915 D24 3.03970 -0.00304 0.00000 -0.04368 -0.04460 2.99511 D25 0.30179 -0.00154 0.00000 -0.05399 -0.05470 0.24709 D26 0.57450 0.00025 0.00000 -0.00498 -0.00503 0.56947 D27 -3.11421 0.00052 0.00000 0.01442 0.01464 -3.09958 D28 -2.97664 -0.00052 0.00000 0.01171 0.01140 -2.96524 D29 -0.38217 -0.00024 0.00000 0.03111 0.03107 -0.35110 D30 1.08187 -0.00328 0.00000 0.02768 0.02742 1.10929 D31 -1.68976 -0.00184 0.00000 -0.00357 -0.00384 -1.69360 D32 0.14789 -0.00068 0.00000 -0.04478 -0.04490 0.10299 D33 -1.94679 -0.00036 0.00000 -0.04557 -0.04553 -1.99232 D34 2.31889 -0.00039 0.00000 -0.04526 -0.04545 2.27344 D35 -2.02697 -0.00027 0.00000 -0.03695 -0.03684 -2.06382 D36 2.16153 0.00005 0.00000 -0.03774 -0.03747 2.12406 D37 0.14403 0.00002 0.00000 -0.03743 -0.03740 0.10663 D38 2.25952 -0.00167 0.00000 -0.05862 -0.05883 2.20069 D39 0.16484 -0.00135 0.00000 -0.05941 -0.05946 0.10538 D40 -1.85266 -0.00138 0.00000 -0.05910 -0.05939 -1.91205 D41 -1.19338 0.00037 0.00000 0.00577 0.00579 -1.18759 D42 1.53867 -0.00039 0.00000 0.02245 0.02222 1.56089 Item Value Threshold Converged? Maximum Force 0.009931 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.141188 0.001800 NO RMS Displacement 0.039086 0.001200 NO Predicted change in Energy=-1.886534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673565 2.719438 -0.030569 2 6 0 1.379201 1.532958 -0.096087 3 6 0 0.784882 0.392689 -0.602157 4 6 0 -0.626455 -0.103696 0.911808 5 6 0 -0.572937 0.981245 1.765490 6 6 0 -0.903086 2.253603 1.334204 7 1 0 1.127793 3.575854 0.432139 8 1 0 2.253228 1.424671 0.523694 9 1 0 0.062230 0.901547 2.630712 10 1 0 -1.662387 2.357086 0.580552 11 1 0 -0.818540 3.090568 2.001385 12 1 0 -0.037627 2.947975 -0.801858 13 1 0 1.320870 -0.535432 -0.661581 14 1 0 0.012158 0.514757 -1.338954 15 1 0 -1.417204 -0.175821 0.189032 16 1 0 -0.235821 -1.049597 1.238309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382010 0.000000 3 C 2.398513 1.381859 0.000000 4 C 3.247801 2.777975 2.128464 0.000000 5 C 2.793011 2.753307 2.792100 1.381569 0.000000 6 C 2.136688 2.788171 3.172022 2.410767 1.383438 7 H 1.074183 2.125007 3.364505 4.104456 3.376730 8 H 2.116357 1.076930 2.118624 3.283156 3.118636 9 H 3.280377 3.093303 3.351508 2.106996 1.076289 10 H 2.441606 3.223086 3.353622 2.690415 2.117526 11 H 2.548127 3.414031 4.077737 3.380443 2.136636 12 H 1.073736 2.123155 2.691818 3.549093 3.278088 13 H 3.378071 2.145092 1.073417 2.540477 3.431834 14 H 2.647631 2.109564 1.074650 2.419966 3.193355 15 H 3.577997 3.289544 2.407980 1.073728 2.129978 16 H 4.079542 3.325432 2.551341 1.074210 2.125061 6 7 8 9 10 6 C 0.000000 7 H 2.585834 0.000000 8 H 3.362495 2.429522 0.000000 9 H 2.107326 3.622302 3.084421 0.000000 10 H 1.074820 3.048365 4.025502 3.048943 0.000000 11 H 1.073680 2.546811 3.794014 2.442053 1.807993 12 H 2.407059 1.809747 3.053778 3.997546 2.213607 13 H 4.087523 4.258659 2.473090 3.806346 4.336977 14 H 3.317684 3.708332 3.052834 3.988779 3.143689 15 H 2.734563 4.539953 4.018164 3.051434 2.574688 16 H 3.371285 4.889187 3.581626 2.415488 3.751429 11 12 13 14 15 11 H 0.000000 12 H 2.913474 0.000000 13 H 4.981600 3.741565 0.000000 14 H 4.299154 2.492288 1.809546 0.000000 15 H 3.783162 3.555727 2.889621 2.203341 0.000000 16 H 4.250037 4.492454 2.509429 3.025059 1.805584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199711 1.095610 0.127908 2 6 0 -1.361251 -0.158124 -0.430670 3 6 0 -0.925103 -1.284462 0.240650 4 6 0 1.192235 -1.101385 0.123507 5 6 0 1.373912 0.157133 -0.416734 6 6 0 0.925239 1.291955 0.235010 7 1 0 -1.478880 1.963605 -0.440000 8 1 0 -1.528204 -0.225577 -1.492439 9 1 0 1.523233 0.224140 -1.480506 10 1 0 0.927090 1.298765 1.309807 11 1 0 1.041085 2.258336 -0.218285 12 1 0 -1.281550 1.208050 1.192600 13 1 0 -1.045730 -2.264939 -0.179278 14 1 0 -0.908767 -1.253173 1.314720 15 1 0 1.290610 -1.246963 1.182762 16 1 0 1.429187 -1.966605 -0.467404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468329 3.7912499 2.4083759 Standard basis: 3-21G (6D, 7F) There are 74 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 229.3582775043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601791817 A.U. after 14 cycles Convg = 0.8075D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017517 -0.000806740 0.002825059 2 6 0.000575890 0.000051264 -0.007927991 3 6 0.000586990 0.000533852 0.002361310 4 6 0.001804360 -0.002135662 -0.000515098 5 6 -0.002322577 0.003549676 -0.000400670 6 6 -0.000619037 -0.001843142 0.003119661 7 1 -0.000712157 0.000325356 0.000031256 8 1 -0.001136037 -0.000379205 -0.000384935 9 1 -0.000104202 0.000065766 0.000055975 10 1 0.000424320 0.000439222 -0.000397612 11 1 0.000158813 -0.000512842 0.000753857 12 1 0.000061405 -0.000231930 -0.000168210 13 1 0.001278750 0.000678704 0.000888140 14 1 0.000930005 -0.000718894 -0.001076465 15 1 -0.000086077 0.001349250 -0.000395638 16 1 -0.001857964 -0.000364674 0.001231359 ------------------------------------------------------------------- Cartesian Forces: Max 0.007927991 RMS 0.001677105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003003354 RMS 0.000951918 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20979 -0.00379 0.01267 0.01557 0.01882 Eigenvalues --- 0.01996 0.02307 0.02722 0.03269 0.03964 Eigenvalues --- 0.04362 0.04818 0.05343 0.05637 0.05778 Eigenvalues --- 0.06356 0.06629 0.06907 0.07250 0.07491 Eigenvalues --- 0.07550 0.09153 0.09889 0.12030 0.14934 Eigenvalues --- 0.16921 0.19114 0.28215 0.31906 0.33469 Eigenvalues --- 0.35359 0.35511 0.35549 0.35837 0.36063 Eigenvalues --- 0.36079 0.36233 0.36269 0.39478 0.41123 Eigenvalues --- 0.43358 0.498871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R4 1 0.56555 -0.56074 -0.23546 0.23479 0.23295 R1 D6 D27 D29 D9 1 -0.23030 -0.11005 0.10442 0.10351 -0.10233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06023 -0.23030 0.00035 -0.20979 2 R2 0.00429 0.00206 -0.00240 -0.00379 3 R3 0.00344 0.00332 -0.00020 0.01267 4 R4 -0.05963 0.23295 0.00023 0.01557 5 R5 0.00000 0.00243 -0.00007 0.01882 6 R6 0.58003 -0.56074 -0.00002 0.01996 7 R7 -0.00429 -0.00180 -0.00018 0.02307 8 R8 -0.00344 -0.00363 -0.00025 0.02722 9 R9 -0.06096 0.23479 0.00040 0.03269 10 R10 -0.00344 -0.00338 -0.00026 0.03964 11 R11 -0.00429 -0.00211 0.00102 0.04362 12 R12 0.06053 -0.23546 0.00050 0.04818 13 R13 0.00000 -0.00101 0.00009 0.05343 14 R14 0.00344 0.00331 -0.00005 0.05637 15 R15 0.00429 0.00212 0.00011 0.05778 16 R16 -0.58019 0.56555 -0.00015 0.06356 17 A1 -0.04393 0.03079 -0.00129 0.06629 18 A2 -0.02097 0.03075 0.00073 0.06907 19 A3 -0.01872 -0.00247 -0.00031 0.07250 20 A4 -0.00761 0.00403 -0.00015 0.07491 21 A5 -0.00744 0.00894 -0.00008 0.07550 22 A6 0.01495 -0.01114 -0.00108 0.09153 23 A7 -0.10871 0.08746 0.00055 0.09889 24 A8 0.04492 -0.04058 0.00039 0.12030 25 A9 0.01714 -0.02520 0.00105 0.14934 26 A10 -0.04256 0.01283 -0.00076 0.16921 27 A11 -0.00966 0.01706 -0.00080 0.19114 28 A12 0.01767 0.00855 -0.00061 0.28215 29 A13 -0.10857 0.09131 0.00362 0.31906 30 A14 -0.00791 0.02343 -0.00060 0.33469 31 A15 -0.04441 -0.00020 -0.00005 0.35359 32 A16 0.02120 -0.03511 0.00008 0.35511 33 A17 0.04270 -0.02904 0.00003 0.35549 34 A18 0.01776 0.00614 0.00007 0.35837 35 A19 0.00747 -0.01097 0.00012 0.36063 36 A20 0.00671 0.00428 0.00001 0.36079 37 A21 -0.01405 0.00597 0.00009 0.36233 38 A22 -0.01862 0.03417 0.00008 0.36269 39 A23 -0.04625 0.03625 0.00173 0.39478 40 A24 -0.01865 -0.00478 0.00193 0.41123 41 A25 0.10710 -0.08485 0.00355 0.43358 42 A26 0.04411 0.00215 -0.00572 0.49887 43 A27 0.01038 -0.03227 0.000001000.00000 44 A28 0.10958 -0.09561 0.000001000.00000 45 A29 0.00782 -0.02356 0.000001000.00000 46 A30 0.04448 -0.00917 0.000001000.00000 47 D1 0.16649 -0.08765 0.000001000.00000 48 D2 0.16391 -0.09153 0.000001000.00000 49 D3 -0.01171 0.03360 0.000001000.00000 50 D4 -0.01428 0.02972 0.000001000.00000 51 D5 0.05513 -0.04898 0.000001000.00000 52 D6 0.16694 -0.11005 0.000001000.00000 53 D7 -0.01291 0.01310 0.000001000.00000 54 D8 0.05344 -0.04126 0.000001000.00000 55 D9 0.16524 -0.10233 0.000001000.00000 56 D10 -0.01461 0.02082 0.000001000.00000 57 D11 -0.00404 0.00515 0.000001000.00000 58 D12 -0.00301 -0.00883 0.000001000.00000 59 D13 0.00841 0.00245 0.000001000.00000 60 D14 -0.01183 -0.00185 0.000001000.00000 61 D15 -0.01080 -0.01582 0.000001000.00000 62 D16 0.00062 -0.00454 0.000001000.00000 63 D17 -0.00104 0.01202 0.000001000.00000 64 D18 -0.00001 -0.00195 0.000001000.00000 65 D19 0.01141 0.00933 0.000001000.00000 66 D20 -0.05709 0.04919 0.000001000.00000 67 D21 -0.05431 0.04975 0.000001000.00000 68 D22 0.01270 -0.02382 0.000001000.00000 69 D23 0.01547 -0.02326 0.000001000.00000 70 D24 -0.16679 0.09822 0.000001000.00000 71 D25 -0.16402 0.09878 0.000001000.00000 72 D26 0.01360 -0.03090 0.000001000.00000 73 D27 -0.16575 0.10442 0.000001000.00000 74 D28 0.01529 -0.03182 0.000001000.00000 75 D29 -0.16406 0.10351 0.000001000.00000 76 D30 0.05799 -0.04576 0.000001000.00000 77 D31 0.05541 -0.04964 0.000001000.00000 78 D32 0.00629 -0.00136 0.000001000.00000 79 D33 0.00224 -0.01159 0.000001000.00000 80 D34 0.01342 -0.00035 0.000001000.00000 81 D35 -0.00788 -0.00122 0.000001000.00000 82 D36 -0.01194 -0.01146 0.000001000.00000 83 D37 -0.00076 -0.00021 0.000001000.00000 84 D38 0.00346 0.00903 0.000001000.00000 85 D39 -0.00060 -0.00120 0.000001000.00000 86 D40 0.01059 0.01004 0.000001000.00000 87 D41 -0.05447 0.04231 0.000001000.00000 88 D42 -0.05278 0.04140 0.000001000.00000 RFO step: Lambda0=5.842295848D-07 Lambda=-5.00762618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09693510 RMS(Int)= 0.00378186 Iteration 2 RMS(Cart)= 0.00493142 RMS(Int)= 0.00104207 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00104206 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 0.00033 0.00000 0.00169 0.00156 2.61318 R2 2.02991 -0.00003 0.00000 -0.00259 -0.00259 2.02733 R3 2.02907 0.00003 0.00000 0.00012 0.00012 2.02919 R4 2.61133 -0.00226 0.00000 -0.01209 -0.01218 2.59916 R5 2.03510 -0.00111 0.00000 -0.00232 -0.00232 2.03278 R6 4.02221 0.00235 0.00000 0.02215 0.02205 4.04426 R7 2.02846 0.00000 0.00000 -0.00008 -0.00008 2.02838 R8 2.03079 -0.00001 0.00000 -0.00135 -0.00135 2.02945 R9 2.61079 0.00167 0.00000 0.01388 0.01392 2.62471 R10 2.02905 0.00024 0.00000 0.00143 0.00143 2.03049 R11 2.02996 0.00002 0.00000 -0.00064 -0.00064 2.02932 R12 2.61432 -0.00300 0.00000 -0.01674 -0.01656 2.59776 R13 2.03389 -0.00002 0.00000 0.01092 0.01092 2.04481 R14 2.03112 0.00002 0.00000 -0.00181 -0.00181 2.02931 R15 2.02896 0.00008 0.00000 0.00063 0.00063 2.02959 R16 4.03775 0.00164 0.00000 -0.00465 -0.00455 4.03321 A1 2.08172 0.00033 0.00000 0.03300 0.03329 2.11501 A2 2.07929 -0.00036 0.00000 -0.00263 -0.00262 2.07668 A3 2.00403 -0.00003 0.00000 -0.00121 -0.00289 2.00114 A4 2.10156 0.00196 0.00000 0.01196 0.01041 2.11197 A5 2.06398 -0.00101 0.00000 -0.00060 -0.00004 2.06394 A6 2.06786 -0.00135 0.00000 -0.00968 -0.00904 2.05882 A7 1.78967 -0.00010 0.00000 0.00485 0.00118 1.79085 A8 2.11647 -0.00083 0.00000 -0.01785 -0.01744 2.09903 A9 2.05625 0.00023 0.00000 0.01777 0.01817 2.07442 A10 1.74043 0.00137 0.00000 0.01369 0.01580 1.75623 A11 1.60819 -0.00031 0.00000 -0.01541 -0.01473 1.59345 A12 2.00347 0.00016 0.00000 -0.00122 -0.00140 2.00207 A13 1.80358 0.00046 0.00000 -0.00488 -0.00838 1.79520 A14 1.59598 -0.00081 0.00000 -0.00005 0.00071 1.59669 A15 1.75221 0.00157 0.00000 0.01363 0.01532 1.76753 A16 2.09119 -0.00011 0.00000 -0.00568 -0.00562 2.08557 A17 2.08243 -0.00086 0.00000 -0.01560 -0.01485 2.06757 A18 1.99683 0.00038 0.00000 0.01820 0.01789 2.01471 A19 2.11808 0.00166 0.00000 0.01450 0.01222 2.13030 A20 2.05042 -0.00102 0.00000 -0.00721 -0.00661 2.04381 A21 2.04829 -0.00065 0.00000 0.00591 0.00656 2.05485 A22 2.06659 0.00051 0.00000 0.01351 0.01347 2.08006 A23 2.09952 -0.00063 0.00000 -0.02474 -0.02413 2.07539 A24 2.00016 0.00019 0.00000 0.01259 0.01261 2.01277 A25 1.79248 0.00100 0.00000 0.01416 0.01067 1.80315 A26 1.78310 -0.00050 0.00000 -0.05358 -0.05162 1.73148 A27 1.58727 -0.00051 0.00000 -0.02228 -0.02149 1.56578 A28 1.79624 -0.00020 0.00000 -0.00494 -0.00814 1.78810 A29 1.62324 -0.00130 0.00000 -0.02934 -0.02846 1.59478 A30 1.74046 0.00136 0.00000 0.03300 0.03471 1.77516 D1 3.06337 -0.00096 0.00000 0.02820 0.02683 3.09020 D2 0.26047 0.00063 0.00000 0.02464 0.02420 0.28468 D3 -0.60698 -0.00108 0.00000 0.08804 0.08806 -0.51891 D4 2.87332 0.00052 0.00000 0.08448 0.08544 2.95875 D5 -1.22925 0.00243 0.00000 0.08387 0.08534 -1.14391 D6 3.13899 0.00117 0.00000 0.07128 0.07270 -3.07150 D7 0.50289 0.00208 0.00000 0.07410 0.07432 0.57721 D8 1.57290 0.00090 0.00000 0.08918 0.08966 1.66256 D9 -0.34204 -0.00036 0.00000 0.07659 0.07702 -0.26502 D10 -2.97814 0.00055 0.00000 0.07941 0.07864 -2.89950 D11 0.13600 -0.00023 0.00000 -0.14832 -0.14806 -0.01206 D12 2.25030 -0.00050 0.00000 -0.15510 -0.15512 2.09518 D13 -2.02323 -0.00011 0.00000 -0.13494 -0.13478 -2.15801 D14 2.32249 -0.00064 0.00000 -0.16057 -0.16037 2.16212 D15 -1.84640 -0.00091 0.00000 -0.16735 -0.16743 -2.01383 D16 0.16326 -0.00051 0.00000 -0.14719 -0.14709 0.01617 D17 -1.94307 -0.00037 0.00000 -0.16333 -0.16306 -2.10614 D18 0.17123 -0.00064 0.00000 -0.17011 -0.17013 0.00110 D19 2.18089 -0.00024 0.00000 -0.14995 -0.14979 2.03110 D20 1.07124 -0.00070 0.00000 0.08889 0.08763 1.15888 D21 -1.67677 -0.00052 0.00000 0.05036 0.05001 -1.62676 D22 -0.66602 0.00002 0.00000 0.09389 0.09380 -0.57222 D23 2.86915 0.00020 0.00000 0.05536 0.05618 2.92533 D24 2.99511 0.00116 0.00000 0.09520 0.09406 3.08917 D25 0.24709 0.00135 0.00000 0.05668 0.05644 0.30353 D26 0.56947 0.00019 0.00000 0.02486 0.02478 0.59425 D27 -3.09958 0.00041 0.00000 0.03164 0.03265 -3.06693 D28 -2.96524 -0.00007 0.00000 0.06052 0.05980 -2.90543 D29 -0.35110 0.00015 0.00000 0.06729 0.06767 -0.28343 D30 1.10929 -0.00119 0.00000 0.06925 0.06811 1.17740 D31 -1.69360 0.00040 0.00000 0.06569 0.06548 -1.62812 D32 0.10299 0.00033 0.00000 -0.13892 -0.13898 -0.03599 D33 -1.99232 0.00022 0.00000 -0.14341 -0.14352 -2.13584 D34 2.27344 0.00011 0.00000 -0.15462 -0.15462 2.11882 D35 -2.06382 -0.00024 0.00000 -0.15882 -0.15844 -2.22226 D36 2.12406 -0.00035 0.00000 -0.16330 -0.16297 1.96108 D37 0.10663 -0.00046 0.00000 -0.17452 -0.17407 -0.06745 D38 2.20069 -0.00002 0.00000 -0.14554 -0.14600 2.05469 D39 0.10538 -0.00013 0.00000 -0.15002 -0.15054 -0.04516 D40 -1.91205 -0.00024 0.00000 -0.16124 -0.16164 -2.07369 D41 -1.18759 0.00168 0.00000 0.05804 0.05904 -1.12855 D42 1.56089 0.00142 0.00000 0.09369 0.09407 1.65495 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.267106 0.001800 NO RMS Displacement 0.096772 0.001200 NO Predicted change in Energy=-3.036670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622585 2.700222 -0.075014 2 6 0 1.379987 1.543676 -0.106302 3 6 0 0.853202 0.364320 -0.578933 4 6 0 -0.671783 -0.074762 0.856959 5 6 0 -0.565618 0.980989 1.753211 6 6 0 -0.864227 2.274353 1.395762 7 1 0 1.014947 3.610180 0.336034 8 1 0 2.255384 1.491238 0.516642 9 1 0 0.065436 0.830825 2.619288 10 1 0 -1.652158 2.453415 0.688457 11 1 0 -0.698328 3.061267 2.107626 12 1 0 -0.149741 2.836431 -0.808505 13 1 0 1.429552 -0.540284 -0.538405 14 1 0 0.130056 0.400736 -1.372075 15 1 0 -1.432257 -0.050185 0.098278 16 1 0 -0.377168 -1.054576 1.183095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382836 0.000000 3 C 2.400741 1.375414 0.000000 4 C 3.200702 2.785134 2.140130 0.000000 5 C 2.776688 2.749506 2.798612 1.388938 0.000000 6 C 2.134281 2.797602 3.239940 2.417785 1.374674 7 H 1.072815 2.144610 3.376231 4.085978 3.379234 8 H 2.116065 1.075699 2.106263 3.337136 3.122100 9 H 3.326308 3.108865 3.326683 2.114092 1.082066 10 H 2.412106 3.263919 3.499633 2.716838 2.117148 11 H 2.576641 3.394694 4.110762 3.376322 2.114422 12 H 1.073802 2.122351 2.677673 3.394310 3.190299 13 H 3.371470 2.128864 1.073374 2.565026 3.398011 14 H 2.685625 2.114431 1.073936 2.416120 3.253931 15 H 3.437607 3.238975 2.419453 1.074487 2.133820 16 H 4.084219 3.391319 2.575231 1.073871 2.122279 6 7 8 9 10 6 C 0.000000 7 H 2.537469 0.000000 8 H 3.334381 2.461954 0.000000 9 H 2.108331 3.720166 3.106951 0.000000 10 H 1.073862 2.928439 4.027927 3.051399 0.000000 11 H 1.074014 2.524906 3.704138 2.412469 1.814750 12 H 2.384369 1.806975 3.057807 3.977251 2.155192 13 H 4.113952 4.261795 2.433558 3.702942 4.468150 14 H 3.487113 3.741817 3.045236 4.014988 3.411095 15 H 2.722058 4.409490 4.018670 3.061822 2.581605 16 H 3.371085 4.941198 3.722319 2.411075 3.765139 11 12 13 14 15 11 H 0.000000 12 H 2.975789 0.000000 13 H 4.949800 3.737556 0.000000 14 H 4.457910 2.515652 1.808097 0.000000 15 H 3.775879 3.286282 2.972459 2.192279 0.000000 16 H 4.230610 4.376999 2.547998 2.983974 1.816272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935846 -1.294032 0.194124 2 6 0 1.368854 -0.135677 -0.424706 3 6 0 1.195327 1.092518 0.169591 4 6 0 -0.934249 1.303512 0.192887 5 6 0 -1.367567 0.132051 -0.414619 6 6 0 -1.189483 -1.100626 0.167207 7 1 0 1.027452 -2.248464 -0.287126 8 1 0 1.550687 -0.161960 -1.484600 9 1 0 -1.539033 0.164801 -1.482511 10 1 0 -1.236706 -1.186554 1.236584 11 1 0 -1.481402 -1.978980 -0.377573 12 1 0 0.913248 -1.333620 1.266958 13 1 0 1.477366 1.989066 -0.348856 14 1 0 1.238258 1.160808 1.240494 15 1 0 -0.943086 1.378145 1.264742 16 1 0 -1.059150 2.230290 -0.335014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397512 3.7898783 2.3993733 Standard basis: 3-21G (6D, 7F) There are 74 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 229.2802961269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602083925 A.U. after 14 cycles Convg = 0.4883D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400302 -0.001669678 0.002633761 2 6 0.002731613 0.009776279 -0.004671494 3 6 -0.003892958 -0.005307660 0.001087743 4 6 0.002827964 0.004778118 0.006435969 5 6 -0.002660359 -0.011582175 0.000526442 6 6 -0.000031959 0.001903692 0.001508362 7 1 0.002597823 -0.000373154 -0.000720242 8 1 -0.000538967 0.000600750 0.000840210 9 1 -0.002154852 0.000840119 -0.003594366 10 1 -0.000158519 0.000368226 0.000492177 11 1 -0.000712732 0.001176002 -0.001100571 12 1 0.002375957 0.000290894 -0.002389175 13 1 0.000938128 0.000285726 -0.000346418 14 1 0.000146412 -0.000112086 -0.000261810 15 1 -0.000443418 -0.000066232 0.001361626 16 1 -0.000623831 -0.000908822 -0.001802214 ------------------------------------------------------------------- Cartesian Forces: Max 0.011582175 RMS 0.003057041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006581035 RMS 0.001608925 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20746 0.00263 0.00835 0.01524 0.01742 Eigenvalues --- 0.01959 0.02301 0.02776 0.03274 0.03934 Eigenvalues --- 0.04110 0.04824 0.05436 0.05659 0.05792 Eigenvalues --- 0.06309 0.06862 0.07051 0.07195 0.07452 Eigenvalues --- 0.07629 0.09249 0.10061 0.12163 0.14788 Eigenvalues --- 0.17066 0.18837 0.28128 0.30293 0.33535 Eigenvalues --- 0.35359 0.35511 0.35549 0.35836 0.36064 Eigenvalues --- 0.36079 0.36234 0.36269 0.38824 0.40350 Eigenvalues --- 0.43640 0.481501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56369 -0.56034 -0.23956 0.23413 0.23259 R4 D24 D2 D29 D6 1 -0.23111 -0.10688 0.10575 -0.10405 0.10288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06002 0.23259 -0.00065 -0.20746 2 R2 0.00431 -0.00167 -0.00017 0.00263 3 R3 0.00346 -0.00322 0.00182 0.00835 4 R4 -0.05952 -0.23111 -0.00103 0.01524 5 R5 0.00001 -0.00248 -0.00005 0.01742 6 R6 0.58088 0.56369 0.00016 0.01959 7 R7 -0.00427 0.00191 0.00058 0.02301 8 R8 -0.00342 0.00376 -0.00048 0.02776 9 R9 -0.06095 -0.23956 -0.00072 0.03274 10 R10 -0.00342 0.00337 0.00043 0.03934 11 R11 -0.00427 0.00200 0.00039 0.04110 12 R12 0.06055 0.23413 -0.00084 0.04824 13 R13 0.00001 -0.00275 -0.00017 0.05436 14 R14 0.00346 -0.00344 0.00007 0.05659 15 R15 0.00431 -0.00229 0.00004 0.05792 16 R16 -0.58031 -0.56034 0.00037 0.06309 17 A1 -0.04227 -0.03687 0.00268 0.06862 18 A2 -0.01552 -0.02945 0.00144 0.07051 19 A3 -0.01508 0.00974 -0.00083 0.07195 20 A4 0.00261 0.00588 0.00090 0.07452 21 A5 -0.01231 -0.01780 -0.00070 0.07629 22 A6 0.00983 0.00945 0.00302 0.09249 23 A7 -0.10767 -0.08409 -0.00043 0.10061 24 A8 0.04302 0.03882 -0.00116 0.12163 25 A9 0.01910 0.02364 -0.00073 0.14788 26 A10 -0.04381 -0.00987 0.00459 0.17066 27 A11 -0.00909 -0.01975 -0.00165 0.18837 28 A12 0.01760 -0.00687 0.00091 0.28128 29 A13 -0.11027 -0.09624 0.00262 0.30293 30 A14 -0.00687 -0.01751 0.00253 0.33535 31 A15 -0.04630 -0.00968 0.00012 0.35359 32 A16 0.01862 0.03385 -0.00024 0.35511 33 A17 0.04610 0.03737 0.00006 0.35549 34 A18 0.01845 -0.00867 0.00017 0.35836 35 A19 -0.00241 0.00407 -0.00053 0.36064 36 A20 0.01168 -0.00271 -0.00024 0.36079 37 A21 -0.00930 -0.00404 -0.00025 0.36234 38 A22 -0.01914 -0.02883 -0.00026 0.36269 39 A23 -0.04526 -0.03030 -0.00311 0.38824 40 A24 -0.01852 0.00088 0.00587 0.40350 41 A25 0.10843 0.08576 -0.01075 0.43640 42 A26 0.04202 0.00776 -0.00028 0.48150 43 A27 0.00862 0.03286 0.000001000.00000 44 A28 0.10909 0.09391 0.000001000.00000 45 A29 0.00800 0.01879 0.000001000.00000 46 A30 0.04587 0.00151 0.000001000.00000 47 D1 0.16789 0.09914 0.000001000.00000 48 D2 0.16563 0.10575 0.000001000.00000 49 D3 -0.01326 -0.03601 0.000001000.00000 50 D4 -0.01552 -0.02940 0.000001000.00000 51 D5 0.05551 0.04892 0.000001000.00000 52 D6 0.16643 0.10288 0.000001000.00000 53 D7 -0.01298 -0.01683 0.000001000.00000 54 D8 0.05364 0.03726 0.000001000.00000 55 D9 0.16457 0.09121 0.000001000.00000 56 D10 -0.01485 -0.02849 0.000001000.00000 57 D11 0.00151 -0.00232 0.000001000.00000 58 D12 0.00064 0.01197 0.000001000.00000 59 D13 0.01208 -0.00228 0.000001000.00000 60 D14 -0.01013 0.00406 0.000001000.00000 61 D15 -0.01101 0.01835 0.000001000.00000 62 D16 0.00043 0.00410 0.000001000.00000 63 D17 0.00089 -0.00841 0.000001000.00000 64 D18 0.00002 0.00588 0.000001000.00000 65 D19 0.01146 -0.00838 0.000001000.00000 66 D20 -0.05539 -0.04779 0.000001000.00000 67 D21 -0.05355 -0.03842 0.000001000.00000 68 D22 0.01406 0.02088 0.000001000.00000 69 D23 0.01589 0.03025 0.000001000.00000 70 D24 -0.16467 -0.10688 0.000001000.00000 71 D25 -0.16283 -0.09751 0.000001000.00000 72 D26 0.01305 0.02653 0.000001000.00000 73 D27 -0.16565 -0.09490 0.000001000.00000 74 D28 0.01527 0.01737 0.000001000.00000 75 D29 -0.16342 -0.10405 0.000001000.00000 76 D30 0.05595 0.04426 0.000001000.00000 77 D31 0.05369 0.05087 0.000001000.00000 78 D32 -0.00078 -0.00629 0.000001000.00000 79 D33 -0.00022 0.00377 0.000001000.00000 80 D34 0.01099 -0.00189 0.000001000.00000 81 D35 -0.01132 -0.00058 0.000001000.00000 82 D36 -0.01076 0.00948 0.000001000.00000 83 D37 0.00045 0.00382 0.000001000.00000 84 D38 -0.00046 -0.01681 0.000001000.00000 85 D39 0.00010 -0.00675 0.000001000.00000 86 D40 0.01131 -0.01241 0.000001000.00000 87 D41 -0.05584 -0.04309 0.000001000.00000 88 D42 -0.05362 -0.05224 0.000001000.00000 RFO step: Lambda0=2.045913922D-06 Lambda=-1.30539668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02015276 RMS(Int)= 0.00045440 Iteration 2 RMS(Cart)= 0.00038519 RMS(Int)= 0.00023607 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00023607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61318 -0.00409 0.00000 -0.00381 -0.00396 2.60922 R2 2.02733 0.00036 0.00000 0.00247 0.00247 2.02980 R3 2.02919 -0.00004 0.00000 0.00110 0.00110 2.03029 R4 2.59916 0.00580 0.00000 0.01655 0.01642 2.61557 R5 2.03278 0.00002 0.00000 0.00576 0.00576 2.03854 R6 4.04426 0.00179 0.00000 -0.03748 -0.03747 4.00679 R7 2.02838 0.00025 0.00000 0.00109 0.00109 2.02947 R8 2.02945 0.00009 0.00000 0.00041 0.00041 2.02985 R9 2.62471 -0.00658 0.00000 -0.01467 -0.01454 2.61017 R10 2.03049 -0.00065 0.00000 -0.00046 -0.00046 2.03003 R11 2.02932 0.00011 0.00000 0.00038 0.00038 2.02971 R12 2.59776 0.00528 0.00000 0.02052 0.02067 2.61843 R13 2.04481 -0.00425 0.00000 -0.01068 -0.01068 2.03413 R14 2.02931 -0.00015 0.00000 0.00140 0.00140 2.03070 R15 2.02959 0.00002 0.00000 0.00016 0.00016 2.02976 R16 4.03321 0.00429 0.00000 -0.02202 -0.02203 4.01118 A1 2.11501 -0.00155 0.00000 -0.02545 -0.02573 2.08928 A2 2.07668 -0.00039 0.00000 -0.00088 -0.00115 2.07552 A3 2.00114 0.00059 0.00000 0.00042 -0.00096 2.00018 A4 2.11197 0.00005 0.00000 0.00555 0.00560 2.11757 A5 2.06394 -0.00051 0.00000 -0.00901 -0.00919 2.05474 A6 2.05882 0.00011 0.00000 -0.00399 -0.00414 2.05468 A7 1.79085 0.00118 0.00000 0.01165 0.01162 1.80246 A8 2.09903 -0.00005 0.00000 -0.00834 -0.00841 2.09062 A9 2.07442 -0.00062 0.00000 0.00790 0.00791 2.08233 A10 1.75623 -0.00037 0.00000 -0.00703 -0.00691 1.74932 A11 1.59345 0.00023 0.00000 0.00542 0.00525 1.59870 A12 2.00207 0.00014 0.00000 -0.00426 -0.00425 1.99782 A13 1.79520 0.00022 0.00000 0.01354 0.01385 1.80905 A14 1.59669 -0.00013 0.00000 0.00301 0.00301 1.59970 A15 1.76753 0.00016 0.00000 -0.00114 -0.00160 1.76593 A16 2.08557 -0.00037 0.00000 -0.01792 -0.01805 2.06751 A17 2.06757 0.00078 0.00000 0.02199 0.02191 2.08949 A18 2.01471 -0.00059 0.00000 -0.01353 -0.01350 2.00121 A19 2.13030 0.00068 0.00000 -0.02180 -0.02192 2.10837 A20 2.04381 0.00000 0.00000 0.01217 0.01207 2.05588 A21 2.05485 -0.00096 0.00000 0.00170 0.00162 2.05647 A22 2.08006 -0.00045 0.00000 -0.01896 -0.01967 2.06039 A23 2.07539 0.00106 0.00000 0.01133 0.01112 2.08651 A24 2.01277 -0.00066 0.00000 -0.01477 -0.01490 1.99787 A25 1.80315 -0.00061 0.00000 -0.00964 -0.00974 1.79340 A26 1.73148 0.00276 0.00000 0.02557 0.02557 1.75705 A27 1.56578 0.00110 0.00000 0.04683 0.04679 1.61257 A28 1.78810 0.00084 0.00000 0.02783 0.02807 1.81618 A29 1.59478 0.00019 0.00000 0.02224 0.02250 1.61728 A30 1.77516 -0.00108 0.00000 -0.00816 -0.00854 1.76662 D1 3.09020 -0.00003 0.00000 -0.00991 -0.01005 3.08015 D2 0.28468 0.00111 0.00000 0.01592 0.01580 0.30047 D3 -0.51891 -0.00316 0.00000 -0.07271 -0.07256 -0.59147 D4 2.95875 -0.00202 0.00000 -0.04688 -0.04671 2.91204 D5 -1.14391 -0.00007 0.00000 0.00949 0.00961 -1.13430 D6 -3.07150 -0.00042 0.00000 0.01381 0.01392 -3.05758 D7 0.57721 0.00070 0.00000 0.02524 0.02536 0.60257 D8 1.66256 -0.00133 0.00000 -0.01721 -0.01718 1.64539 D9 -0.26502 -0.00168 0.00000 -0.01289 -0.01287 -0.27789 D10 -2.89950 -0.00056 0.00000 -0.00147 -0.00143 -2.90093 D11 -0.01206 -0.00028 0.00000 -0.01246 -0.01227 -0.02433 D12 2.09518 -0.00066 0.00000 -0.02798 -0.02785 2.06732 D13 -2.15801 -0.00128 0.00000 -0.04132 -0.04122 -2.19923 D14 2.16212 -0.00003 0.00000 -0.01994 -0.01985 2.14227 D15 -2.01383 -0.00041 0.00000 -0.03547 -0.03543 -2.04927 D16 0.01617 -0.00103 0.00000 -0.04881 -0.04880 -0.03263 D17 -2.10614 0.00012 0.00000 -0.02393 -0.02386 -2.13000 D18 0.00110 -0.00027 0.00000 -0.03945 -0.03945 -0.03835 D19 2.03110 -0.00088 0.00000 -0.05279 -0.05282 1.97828 D20 1.15888 -0.00181 0.00000 -0.02444 -0.02454 1.13434 D21 -1.62676 -0.00069 0.00000 -0.00005 -0.00019 -1.62695 D22 -0.57222 -0.00167 0.00000 -0.03051 -0.03047 -0.60270 D23 2.92533 -0.00055 0.00000 -0.00613 -0.00613 2.91920 D24 3.08917 -0.00112 0.00000 -0.00698 -0.00676 3.08241 D25 0.30353 -0.00001 0.00000 0.01740 0.01759 0.32112 D26 0.59425 0.00061 0.00000 0.05239 0.05205 0.64630 D27 -3.06693 0.00030 0.00000 0.00129 0.00105 -3.06587 D28 -2.90543 -0.00032 0.00000 0.02984 0.02972 -2.87572 D29 -0.28343 -0.00063 0.00000 -0.02125 -0.02128 -0.30471 D30 1.17740 -0.00234 0.00000 -0.02321 -0.02321 1.15419 D31 -1.62812 -0.00119 0.00000 0.00262 0.00263 -1.62548 D32 -0.03599 -0.00073 0.00000 0.01033 0.01030 -0.02569 D33 -2.13584 -0.00044 0.00000 0.01960 0.01926 -2.11658 D34 2.11882 0.00033 0.00000 0.03045 0.03032 2.14914 D35 -2.22226 0.00008 0.00000 0.03127 0.03174 -2.19051 D36 1.96108 0.00036 0.00000 0.04055 0.04070 2.00178 D37 -0.06745 0.00113 0.00000 0.05140 0.05176 -0.01568 D38 2.05469 -0.00091 0.00000 0.02079 0.02061 2.07529 D39 -0.04516 -0.00062 0.00000 0.03007 0.02956 -0.01560 D40 -2.07369 0.00015 0.00000 0.04092 0.04063 -2.03306 D41 -1.12855 0.00002 0.00000 0.01520 0.01521 -1.11334 D42 1.65495 -0.00091 0.00000 -0.00735 -0.00713 1.64783 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.072312 0.001800 NO RMS Displacement 0.020177 0.001200 NO Predicted change in Energy=-6.815979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617593 2.713047 -0.075667 2 6 0 1.372475 1.557575 -0.114172 3 6 0 0.839144 0.364386 -0.569800 4 6 0 -0.661951 -0.075913 0.861468 5 6 0 -0.563785 0.962617 1.766815 6 6 0 -0.852556 2.263787 1.388015 7 1 0 1.039641 3.611152 0.335461 8 1 0 2.247372 1.508418 0.514982 9 1 0 0.061758 0.817875 2.630769 10 1 0 -1.660524 2.421542 0.697313 11 1 0 -0.702532 3.064838 2.087659 12 1 0 -0.124035 2.874696 -0.836031 13 1 0 1.422869 -0.535524 -0.516948 14 1 0 0.117889 0.380712 -1.365619 15 1 0 -1.431815 -0.031994 0.113551 16 1 0 -0.381675 -1.069370 1.158324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380741 0.000000 3 C 2.410283 1.384102 0.000000 4 C 3.208389 2.785507 2.120301 0.000000 5 C 2.802571 2.764271 2.790316 1.381244 0.000000 6 C 2.122625 2.775979 3.209768 2.405780 1.385613 7 H 1.074124 2.128409 3.376565 4.094698 3.410938 8 H 2.110965 1.078748 2.113922 3.330813 3.125314 9 H 3.350437 3.130469 3.324699 2.110222 1.076416 10 H 2.423281 3.256382 3.476464 2.694694 2.115451 11 H 2.558607 3.380171 4.090391 3.371870 2.131085 12 H 1.074382 2.120243 2.701898 3.446296 3.259484 13 H 3.375857 2.132095 1.073949 2.541210 3.377395 14 H 2.711728 2.127231 1.074152 2.403450 3.258134 15 H 3.430908 3.231505 2.404441 1.074244 2.115658 16 H 4.102189 3.405456 2.555870 1.074074 2.128943 6 7 8 9 10 6 C 0.000000 7 H 2.550230 0.000000 8 H 3.307917 2.431529 0.000000 9 H 2.114491 3.745276 3.119344 0.000000 10 H 1.074601 2.972709 4.017298 3.045695 0.000000 11 H 1.074101 2.530578 3.687504 2.434738 1.806832 12 H 2.418746 1.808010 3.052134 4.035311 2.217496 13 H 4.079532 4.250692 2.433594 3.686791 4.441394 14 H 3.474223 3.765507 3.056644 4.020619 3.403443 15 H 2.688942 4.407931 4.008794 3.047856 2.532376 16 H 3.374081 4.960296 3.737749 2.434424 3.746258 11 12 13 14 15 11 H 0.000000 12 H 2.986432 0.000000 13 H 4.925841 3.758235 0.000000 14 H 4.450028 2.561044 1.806296 0.000000 15 H 3.744239 3.325785 2.966528 2.181708 0.000000 16 H 4.249505 4.427131 2.519506 2.953403 1.808450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088933 -1.183359 0.191089 2 6 0 1.376686 0.020221 -0.421313 3 6 0 1.039521 1.226308 0.168106 4 6 0 -1.080155 1.180708 0.192078 5 6 0 -1.387285 -0.020266 -0.417156 6 6 0 -1.033185 -1.224509 0.169643 7 1 0 1.310858 -2.104505 -0.314859 8 1 0 1.549343 0.012942 -1.486129 9 1 0 -1.569885 -0.012701 -1.477944 10 1 0 -1.092445 -1.301927 1.239813 11 1 0 -1.219114 -2.143763 -0.353896 12 1 0 1.124123 -1.242233 1.263279 13 1 0 1.204512 2.144575 -0.363804 14 1 0 1.079616 1.318296 1.237561 15 1 0 -1.100145 1.230312 1.264990 16 1 0 -1.313956 2.104386 -0.303694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412730 3.7991703 2.4023704 Standard basis: 3-21G (6D, 7F) There are 74 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 229.3117507082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602541055 A.U. after 14 cycles Convg = 0.5689D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291676 0.000718942 0.001927787 2 6 0.001835327 -0.002615327 -0.004744290 3 6 0.002115574 0.000641052 0.002091643 4 6 -0.001697418 -0.000946546 0.002338336 5 6 -0.001129988 0.002374760 -0.001015590 6 6 -0.001683061 -0.001938523 0.002929620 7 1 0.000259491 -0.000093407 -0.000286051 8 1 -0.002129575 -0.000205952 -0.000544093 9 1 0.000246598 0.000096951 -0.000435660 10 1 0.001159225 0.000951741 -0.001389705 11 1 0.000021387 -0.000028628 0.000152599 12 1 -0.000162888 -0.000278890 0.000087620 13 1 0.001087807 0.000605550 -0.000757340 14 1 0.000267337 0.001038423 -0.000087178 15 1 -0.000108202 -0.000322519 -0.000119874 16 1 0.000210063 0.000002372 -0.000147823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744290 RMS 0.001382544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003250472 RMS 0.000767526 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 20 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20822 0.00327 0.01001 0.01588 0.01802 Eigenvalues --- 0.01956 0.02385 0.02889 0.03256 0.03859 Eigenvalues --- 0.04033 0.04837 0.05531 0.05654 0.05781 Eigenvalues --- 0.06313 0.06825 0.07059 0.07193 0.07476 Eigenvalues --- 0.07847 0.09352 0.10045 0.12055 0.14729 Eigenvalues --- 0.17171 0.18758 0.28038 0.29762 0.33556 Eigenvalues --- 0.35359 0.35512 0.35549 0.35835 0.36066 Eigenvalues --- 0.36080 0.36234 0.36270 0.38540 0.40245 Eigenvalues --- 0.43945 0.479841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56208 -0.56068 0.23807 -0.23489 -0.23175 R4 D29 D6 D24 D2 1 0.23149 0.10714 -0.10680 0.10523 -0.10322 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05969 -0.23175 -0.00147 -0.20822 2 R2 0.00429 0.00154 0.00031 0.00327 3 R3 0.00344 0.00301 0.00026 0.01001 4 R4 -0.06030 0.23149 0.00030 0.01588 5 R5 0.00000 0.00288 0.00048 0.01802 6 R6 0.58079 -0.56068 -0.00001 0.01956 7 R7 -0.00429 -0.00198 -0.00046 0.02385 8 R8 -0.00344 -0.00373 -0.00081 0.02889 9 R9 -0.06003 0.23807 -0.00036 0.03256 10 R10 -0.00344 -0.00343 0.00073 0.03859 11 R11 -0.00429 -0.00204 0.00010 0.04033 12 R12 0.06067 -0.23489 -0.00018 0.04837 13 R13 0.00000 0.00308 -0.00067 0.05531 14 R14 0.00344 0.00310 -0.00052 0.05654 15 R15 0.00429 0.00215 0.00033 0.05781 16 R16 -0.58066 0.56208 0.00001 0.06313 17 A1 -0.04491 0.04010 -0.00031 0.06825 18 A2 -0.02002 0.03347 -0.00002 0.07059 19 A3 -0.01881 -0.00544 0.00007 0.07193 20 A4 0.00130 -0.00709 -0.00031 0.07476 21 A5 -0.01140 0.01778 0.00123 0.07847 22 A6 0.01008 -0.00703 -0.00117 0.09352 23 A7 -0.10871 0.08377 0.00049 0.10045 24 A8 0.04365 -0.03848 -0.00013 0.12055 25 A9 0.02014 -0.02613 0.00051 0.14729 26 A10 -0.04406 0.01202 -0.00064 0.17171 27 A11 -0.00819 0.01802 -0.00082 0.18758 28 A12 0.01781 0.00772 0.00049 0.28038 29 A13 -0.10875 0.09165 0.00306 0.29762 30 A14 -0.00880 0.02085 -0.00094 0.33556 31 A15 -0.04475 0.00697 -0.00005 0.35359 32 A16 0.01977 -0.03225 -0.00013 0.35512 33 A17 0.04742 -0.03953 -0.00006 0.35549 34 A18 0.01911 0.00904 -0.00004 0.35835 35 A19 -0.00133 -0.00247 -0.00017 0.36066 36 A20 0.01101 0.00161 -0.00006 0.36080 37 A21 -0.00966 0.00402 -0.00008 0.36234 38 A22 -0.02288 0.03594 -0.00002 0.36270 39 A23 -0.04781 0.03180 -0.00323 0.38540 40 A24 -0.02045 0.00180 0.00016 0.40245 41 A25 0.10809 -0.08422 0.00270 0.43945 42 A26 0.04501 -0.01042 -0.00372 0.47984 43 A27 0.00855 -0.03923 0.000001000.00000 44 A28 0.10937 -0.09647 0.000001000.00000 45 A29 0.00938 -0.02480 0.000001000.00000 46 A30 0.04449 -0.00364 0.000001000.00000 47 D1 0.16583 -0.09315 0.000001000.00000 48 D2 0.16390 -0.10322 0.000001000.00000 49 D3 -0.01293 0.04618 0.000001000.00000 50 D4 -0.01485 0.03611 0.000001000.00000 51 D5 0.05629 -0.05130 0.000001000.00000 52 D6 0.16655 -0.10680 0.000001000.00000 53 D7 -0.01295 0.01251 0.000001000.00000 54 D8 0.05394 -0.03630 0.000001000.00000 55 D9 0.16419 -0.09180 0.000001000.00000 56 D10 -0.01530 0.02752 0.000001000.00000 57 D11 0.00069 0.00464 0.000001000.00000 58 D12 -0.00006 -0.00701 0.000001000.00000 59 D13 0.01185 0.00802 0.000001000.00000 60 D14 -0.01055 -0.00093 0.000001000.00000 61 D15 -0.01131 -0.01258 0.000001000.00000 62 D16 0.00061 0.00245 0.000001000.00000 63 D17 0.00081 0.01219 0.000001000.00000 64 D18 0.00006 0.00054 0.000001000.00000 65 D19 0.01197 0.01557 0.000001000.00000 66 D20 -0.05503 0.05068 0.000001000.00000 67 D21 -0.05312 0.04058 0.000001000.00000 68 D22 0.01294 -0.01728 0.000001000.00000 69 D23 0.01486 -0.02738 0.000001000.00000 70 D24 -0.16511 0.10523 0.000001000.00000 71 D25 -0.16319 0.09513 0.000001000.00000 72 D26 0.01188 -0.03342 0.000001000.00000 73 D27 -0.16542 0.09754 0.000001000.00000 74 D28 0.01432 -0.02383 0.000001000.00000 75 D29 -0.16298 0.10714 0.000001000.00000 76 D30 0.05564 -0.04010 0.000001000.00000 77 D31 0.05371 -0.05016 0.000001000.00000 78 D32 -0.00102 0.00403 0.000001000.00000 79 D33 -0.00151 -0.00687 0.000001000.00000 80 D34 0.01076 -0.00218 0.000001000.00000 81 D35 -0.01103 -0.00362 0.000001000.00000 82 D36 -0.01152 -0.01452 0.000001000.00000 83 D37 0.00075 -0.00983 0.000001000.00000 84 D38 0.00017 0.01236 0.000001000.00000 85 D39 -0.00032 0.00147 0.000001000.00000 86 D40 0.01195 0.00616 0.000001000.00000 87 D41 -0.05567 0.04017 0.000001000.00000 88 D42 -0.05323 0.04977 0.000001000.00000 RFO step: Lambda0=1.030802986D-05 Lambda=-2.70409507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300640 RMS(Int)= 0.00010295 Iteration 2 RMS(Cart)= 0.00010344 RMS(Int)= 0.00003056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 0.00096 0.00000 0.00001 0.00000 2.60922 R2 2.02980 -0.00009 0.00000 -0.00048 -0.00048 2.02932 R3 2.03029 0.00001 0.00000 -0.00057 -0.00057 2.02972 R4 2.61557 -0.00325 0.00000 -0.00413 -0.00415 2.61142 R5 2.03854 -0.00204 0.00000 -0.00452 -0.00452 2.03401 R6 4.00679 0.00280 0.00000 0.01497 0.01497 4.02176 R7 2.02947 0.00005 0.00000 -0.00004 -0.00004 2.02942 R8 2.02985 -0.00010 0.00000 -0.00013 -0.00013 2.02973 R9 2.61017 0.00053 0.00000 0.00227 0.00229 2.61246 R10 2.03003 0.00015 0.00000 -0.00006 -0.00006 2.02997 R11 2.02971 0.00001 0.00000 -0.00034 -0.00034 2.02937 R12 2.61843 -0.00145 0.00000 -0.00588 -0.00587 2.61256 R13 2.03413 -0.00022 0.00000 0.00145 0.00145 2.03558 R14 2.03070 0.00016 0.00000 -0.00016 -0.00016 2.03054 R15 2.02976 0.00008 0.00000 -0.00004 -0.00004 2.02972 R16 4.01118 0.00084 0.00000 0.01692 0.01691 4.02809 A1 2.08928 -0.00023 0.00000 0.00239 0.00238 2.09166 A2 2.07552 -0.00019 0.00000 0.00383 0.00385 2.07937 A3 2.00018 0.00020 0.00000 0.00032 0.00024 2.00042 A4 2.11757 0.00115 0.00000 0.00105 0.00103 2.11860 A5 2.05474 -0.00067 0.00000 0.00042 0.00042 2.05516 A6 2.05468 -0.00072 0.00000 0.00072 0.00071 2.05539 A7 1.80246 -0.00005 0.00000 -0.00131 -0.00138 1.80109 A8 2.09062 -0.00071 0.00000 -0.00061 -0.00062 2.09000 A9 2.08233 -0.00028 0.00000 -0.00684 -0.00683 2.07550 A10 1.74932 0.00156 0.00000 0.00818 0.00821 1.75753 A11 1.59870 -0.00030 0.00000 0.00233 0.00234 1.60105 A12 1.99782 0.00042 0.00000 0.00299 0.00295 2.00077 A13 1.80905 -0.00010 0.00000 -0.00279 -0.00280 1.80625 A14 1.59970 -0.00004 0.00000 -0.00040 -0.00039 1.59931 A15 1.76593 -0.00005 0.00000 -0.00595 -0.00594 1.75999 A16 2.06751 -0.00013 0.00000 0.00288 0.00287 2.07038 A17 2.08949 0.00032 0.00000 0.00146 0.00144 2.09092 A18 2.00121 -0.00011 0.00000 0.00052 0.00050 2.00171 A19 2.10837 0.00137 0.00000 0.00873 0.00866 2.11703 A20 2.05588 -0.00066 0.00000 -0.00092 -0.00094 2.05494 A21 2.05647 -0.00074 0.00000 -0.00236 -0.00240 2.05407 A22 2.06039 0.00103 0.00000 0.00826 0.00810 2.06850 A23 2.08651 -0.00025 0.00000 -0.00174 -0.00175 2.08476 A24 1.99787 -0.00006 0.00000 0.00372 0.00370 2.00157 A25 1.79340 0.00099 0.00000 0.00538 0.00533 1.79873 A26 1.75705 0.00008 0.00000 -0.00436 -0.00433 1.75272 A27 1.61257 -0.00069 0.00000 -0.01476 -0.01475 1.59782 A28 1.81618 -0.00056 0.00000 -0.00989 -0.00989 1.80629 A29 1.61728 -0.00141 0.00000 -0.01446 -0.01441 1.60288 A30 1.76662 0.00064 0.00000 0.00600 0.00601 1.77263 D1 3.08015 -0.00014 0.00000 -0.00863 -0.00866 3.07149 D2 0.30047 0.00074 0.00000 -0.01557 -0.01558 0.28490 D3 -0.59147 -0.00053 0.00000 0.00502 0.00501 -0.58646 D4 2.91204 0.00035 0.00000 -0.00192 -0.00191 2.91013 D5 -1.13430 0.00149 0.00000 -0.00527 -0.00525 -1.13955 D6 -3.05758 -0.00009 0.00000 -0.01423 -0.01421 -3.07179 D7 0.60257 0.00101 0.00000 -0.00556 -0.00556 0.59701 D8 1.64539 0.00062 0.00000 0.00161 0.00161 1.64700 D9 -0.27789 -0.00095 0.00000 -0.00735 -0.00734 -0.28524 D10 -2.90093 0.00014 0.00000 0.00132 0.00130 -2.89963 D11 -0.02433 0.00031 0.00000 0.01883 0.01885 -0.00548 D12 2.06732 0.00014 0.00000 0.02124 0.02124 2.08857 D13 -2.19923 0.00001 0.00000 0.02093 0.02093 -2.17830 D14 2.14227 0.00015 0.00000 0.02101 0.02101 2.16328 D15 -2.04927 -0.00002 0.00000 0.02341 0.02340 -2.02586 D16 -0.03263 -0.00014 0.00000 0.02310 0.02309 -0.00955 D17 -2.13000 0.00070 0.00000 0.02550 0.02552 -2.10447 D18 -0.03835 0.00053 0.00000 0.02791 0.02792 -0.01043 D19 1.97828 0.00041 0.00000 0.02760 0.02760 2.00588 D20 1.13434 -0.00033 0.00000 -0.00099 -0.00099 1.13335 D21 -1.62695 -0.00006 0.00000 -0.01631 -0.01633 -1.64328 D22 -0.60270 -0.00018 0.00000 0.00016 0.00017 -0.60252 D23 2.91920 0.00009 0.00000 -0.01516 -0.01516 2.90403 D24 3.08241 -0.00031 0.00000 -0.00970 -0.00970 3.07271 D25 0.32112 -0.00003 0.00000 -0.02502 -0.02504 0.29608 D26 0.64630 -0.00094 0.00000 -0.03236 -0.03241 0.61390 D27 -3.06587 0.00041 0.00000 -0.01191 -0.01191 -3.07778 D28 -2.87572 -0.00119 0.00000 -0.01672 -0.01677 -2.89249 D29 -0.30471 0.00015 0.00000 0.00372 0.00373 -0.30098 D30 1.15419 -0.00082 0.00000 -0.00803 -0.00807 1.14612 D31 -1.62548 0.00006 0.00000 -0.01497 -0.01499 -1.64048 D32 -0.02569 0.00041 0.00000 0.01544 0.01546 -0.01023 D33 -2.11658 -0.00012 0.00000 0.01328 0.01322 -2.10337 D34 2.14914 0.00019 0.00000 0.01206 0.01205 2.16119 D35 -2.19051 0.00025 0.00000 0.01253 0.01258 -2.17793 D36 2.00178 -0.00028 0.00000 0.01036 0.01034 2.01212 D37 -0.01568 0.00003 0.00000 0.00915 0.00917 -0.00651 D38 2.07529 0.00019 0.00000 0.01617 0.01617 2.09147 D39 -0.01560 -0.00033 0.00000 0.01401 0.01393 -0.00167 D40 -2.03306 -0.00003 0.00000 0.01279 0.01277 -2.02030 D41 -1.11334 0.00070 0.00000 -0.01229 -0.01226 -1.12560 D42 1.64783 0.00044 0.00000 0.00334 0.00337 1.65120 Item Value Threshold Converged? Maximum Force 0.003250 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.042897 0.001800 NO RMS Displacement 0.013017 0.001200 NO Predicted change in Energy=-1.317537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626460 2.710945 -0.071643 2 6 0 1.375083 1.551661 -0.117149 3 6 0 0.836349 0.364556 -0.575633 4 6 0 -0.660930 -0.079809 0.870060 5 6 0 -0.566340 0.969386 1.765282 6 6 0 -0.863040 2.265507 1.386640 7 1 0 1.049283 3.603952 0.349022 8 1 0 2.253091 1.497354 0.503087 9 1 0 0.053225 0.831553 2.635605 10 1 0 -1.654349 2.424305 0.677274 11 1 0 -0.722959 3.065992 2.088958 12 1 0 -0.120222 2.881239 -0.824713 13 1 0 1.421521 -0.535218 -0.539648 14 1 0 0.110040 0.394956 -1.366336 15 1 0 -1.433231 -0.051632 0.123943 16 1 0 -0.364114 -1.066905 1.171373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380741 0.000000 3 C 2.409067 1.381905 0.000000 4 C 3.214418 2.789557 2.128223 0.000000 5 C 2.798230 2.766174 2.795218 1.382455 0.000000 6 C 2.131576 2.789293 3.217461 2.410022 1.382508 7 H 1.073871 2.129638 3.375502 4.094679 3.399554 8 H 2.109276 1.076354 2.110456 3.333711 3.133859 9 H 3.345131 3.137438 3.338176 2.111338 1.077182 10 H 2.417670 3.251165 3.466399 2.700858 2.117620 11 H 2.572000 3.400278 4.102347 3.374259 2.127217 12 H 1.074081 2.122348 2.703843 3.454335 3.249966 13 H 3.374719 2.129725 1.073925 2.555636 3.395310 14 H 2.703095 2.121030 1.074085 2.412729 3.254918 15 H 3.451436 3.242731 2.411144 1.074213 2.118483 16 H 4.098595 3.397350 2.557778 1.073894 2.130752 6 7 8 9 10 6 C 0.000000 7 H 2.554421 0.000000 8 H 3.328813 2.431181 0.000000 9 H 2.110848 3.729181 3.135336 0.000000 10 H 1.074517 2.967986 4.019660 3.047578 0.000000 11 H 1.074081 2.541185 3.719205 2.427757 1.808895 12 H 2.412673 1.807681 3.051361 4.025556 2.195063 13 H 4.095591 4.249826 2.431081 3.717866 4.438542 14 H 3.467668 3.757962 3.050031 4.026087 3.377524 15 H 2.699750 4.424571 4.016475 3.049264 2.546631 16 H 3.376423 4.948824 3.724486 2.433575 3.754649 11 12 13 14 15 11 H 0.000000 12 H 2.981091 0.000000 13 H 4.947432 3.759045 0.000000 14 H 4.446052 2.554991 1.807932 0.000000 15 H 3.753045 3.350474 2.970491 2.191360 0.000000 16 H 4.248714 4.430766 2.529581 2.966788 1.808563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059406 -1.211004 0.183081 2 6 0 1.380414 -0.010980 -0.419697 3 6 0 1.074774 1.198002 0.175793 4 6 0 -1.053392 1.211509 0.183408 5 6 0 -1.385671 0.010843 -0.415903 6 6 0 -1.072122 -1.198430 0.176273 7 1 0 1.249882 -2.134736 -0.330376 8 1 0 1.561638 -0.015712 -1.480675 9 1 0 -1.573545 0.014984 -1.476566 10 1 0 -1.110432 -1.270153 1.247710 11 1 0 -1.291180 -2.113009 -0.342581 12 1 0 1.084592 -1.281297 1.254563 13 1 0 1.278111 2.114972 -0.344914 14 1 0 1.111571 1.273539 1.246587 15 1 0 -1.079769 1.276282 1.255342 16 1 0 -1.251322 2.135489 -0.326819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394547 3.7846789 2.3945660 Standard basis: 3-21G (6D, 7F) There are 74 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 229.1577323013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602698030 A.U. after 12 cycles Convg = 0.5406D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211649 0.000658339 0.001849190 2 6 0.001014156 0.000792115 -0.004139482 3 6 0.000563090 -0.000455573 0.001193769 4 6 0.000104871 0.000190275 0.000908567 5 6 -0.001814829 -0.000168972 0.000385254 6 6 -0.001334414 -0.001635323 0.002066109 7 1 0.000654183 -0.000004672 -0.000528179 8 1 -0.000781341 -0.000195484 0.000632495 9 1 0.000233598 0.000155713 -0.001060720 10 1 0.000582902 0.000465219 -0.000431989 11 1 0.000231766 0.000282837 -0.000363523 12 1 0.000229065 -0.000406113 -0.000341362 13 1 0.000473793 0.000263712 -0.000384910 14 1 -0.000062450 0.000218700 -0.000034662 15 1 -0.000010688 -0.000157092 -0.000138793 16 1 -0.000295351 -0.000003682 0.000388236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139482 RMS 0.000944117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001518242 RMS 0.000420210 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20776 0.00181 0.01181 0.01614 0.01909 Eigenvalues --- 0.01986 0.02396 0.03074 0.03345 0.03759 Eigenvalues --- 0.04017 0.04856 0.05471 0.05718 0.05821 Eigenvalues --- 0.06316 0.06824 0.07063 0.07197 0.07485 Eigenvalues --- 0.07708 0.09366 0.10026 0.12109 0.14732 Eigenvalues --- 0.17233 0.18657 0.27930 0.28874 0.33588 Eigenvalues --- 0.35359 0.35512 0.35549 0.35836 0.36066 Eigenvalues --- 0.36079 0.36234 0.36270 0.38108 0.40147 Eigenvalues --- 0.44064 0.475231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56396 -0.55729 0.23849 -0.23538 -0.23232 R4 D29 D24 D6 D2 1 0.23054 0.10787 0.10749 -0.10494 -0.10435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05997 -0.23232 0.00011 -0.20776 2 R2 0.00428 0.00149 0.00051 0.00181 3 R3 0.00343 0.00298 0.00007 0.01181 4 R4 -0.06006 0.23054 0.00016 0.01614 5 R5 -0.00001 0.00166 0.00025 0.01909 6 R6 0.58062 -0.55729 0.00014 0.01986 7 R7 -0.00430 -0.00192 -0.00004 0.02396 8 R8 -0.00345 -0.00375 -0.00018 0.03074 9 R9 -0.06034 0.23849 0.00016 0.03345 10 R10 -0.00345 -0.00338 0.00034 0.03759 11 R11 -0.00430 -0.00201 0.00011 0.04017 12 R12 0.06034 -0.23538 0.00034 0.04856 13 R13 -0.00001 0.00272 -0.00025 0.05471 14 R14 0.00343 0.00307 0.00016 0.05718 15 R15 0.00428 0.00222 -0.00016 0.05821 16 R16 -0.58095 0.56396 0.00000 0.06316 17 A1 -0.04429 0.04021 -0.00045 0.06824 18 A2 -0.01924 0.03292 0.00029 0.07063 19 A3 -0.01784 -0.00669 0.00000 0.07197 20 A4 0.00037 -0.00469 0.00007 0.07485 21 A5 -0.01093 0.01686 0.00031 0.07708 22 A6 0.01053 -0.00921 -0.00004 0.09366 23 A7 -0.10848 0.08444 0.00048 0.10026 24 A8 0.04489 -0.04063 0.00000 0.12109 25 A9 0.02006 -0.02621 0.00053 0.14732 26 A10 -0.04451 0.01380 0.00064 0.17233 27 A11 -0.00864 0.01856 -0.00090 0.18657 28 A12 0.01840 0.00750 0.00120 0.27930 29 A13 -0.10900 0.09241 0.00222 0.28874 30 A14 -0.00851 0.01924 0.00033 0.33588 31 A15 -0.04457 0.00929 -0.00003 0.35359 32 A16 0.01981 -0.03257 0.00008 0.35512 33 A17 0.04622 -0.03972 0.00004 0.35549 34 A18 0.01862 0.00989 0.00001 0.35836 35 A19 -0.00041 -0.00208 0.00007 0.36066 36 A20 0.01064 0.00168 -0.00002 0.36079 37 A21 -0.01028 0.00410 0.00006 0.36234 38 A22 -0.02073 0.03450 0.00004 0.36270 39 A23 -0.04734 0.03058 -0.00161 0.38108 40 A24 -0.01952 0.00172 0.00089 0.40147 41 A25 0.10868 -0.08268 -0.00022 0.44064 42 A26 0.04442 -0.01150 -0.00163 0.47523 43 A27 0.00803 -0.04016 0.000001000.00000 44 A28 0.10913 -0.09681 0.000001000.00000 45 A29 0.00871 -0.02607 0.000001000.00000 46 A30 0.04490 -0.00132 0.000001000.00000 47 D1 0.16600 -0.09667 0.000001000.00000 48 D2 0.16405 -0.10435 0.000001000.00000 49 D3 -0.01338 0.04369 0.000001000.00000 50 D4 -0.01533 0.03601 0.000001000.00000 51 D5 0.05595 -0.04768 0.000001000.00000 52 D6 0.16621 -0.10494 0.000001000.00000 53 D7 -0.01271 0.01636 0.000001000.00000 54 D8 0.05372 -0.03491 0.000001000.00000 55 D9 0.16397 -0.09217 0.000001000.00000 56 D10 -0.01494 0.02913 0.000001000.00000 57 D11 0.00027 0.00483 0.000001000.00000 58 D12 -0.00025 -0.00766 0.000001000.00000 59 D13 0.01144 0.00798 0.000001000.00000 60 D14 -0.01092 -0.00131 0.000001000.00000 61 D15 -0.01143 -0.01379 0.000001000.00000 62 D16 0.00026 0.00185 0.000001000.00000 63 D17 0.00051 0.01224 0.000001000.00000 64 D18 0.00000 -0.00024 0.000001000.00000 65 D19 0.01169 0.01539 0.000001000.00000 66 D20 -0.05529 0.04960 0.000001000.00000 67 D21 -0.05312 0.03733 0.000001000.00000 68 D22 0.01285 -0.01718 0.000001000.00000 69 D23 0.01503 -0.02946 0.000001000.00000 70 D24 -0.16581 0.10749 0.000001000.00000 71 D25 -0.16363 0.09522 0.000001000.00000 72 D26 0.01282 -0.03559 0.000001000.00000 73 D27 -0.16505 0.09609 0.000001000.00000 74 D28 0.01484 -0.02381 0.000001000.00000 75 D29 -0.16303 0.10787 0.000001000.00000 76 D30 0.05541 -0.04321 0.000001000.00000 77 D31 0.05345 -0.05089 0.000001000.00000 78 D32 -0.00047 0.00472 0.000001000.00000 79 D33 -0.00053 -0.00662 0.000001000.00000 80 D34 0.01144 -0.00189 0.000001000.00000 81 D35 -0.01130 -0.00321 0.000001000.00000 82 D36 -0.01136 -0.01455 0.000001000.00000 83 D37 0.00060 -0.00982 0.000001000.00000 84 D38 0.00001 0.01367 0.000001000.00000 85 D39 -0.00005 0.00234 0.000001000.00000 86 D40 0.01192 0.00706 0.000001000.00000 87 D41 -0.05516 0.04107 0.000001000.00000 88 D42 -0.05314 0.05285 0.000001000.00000 RFO step: Lambda0=5.318038998D-08 Lambda=-2.00742749D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03286541 RMS(Int)= 0.00045494 Iteration 2 RMS(Cart)= 0.00056377 RMS(Int)= 0.00014503 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 -0.00022 0.00000 0.00255 0.00251 2.61173 R2 2.02932 0.00005 0.00000 0.00031 0.00031 2.02963 R3 2.02972 0.00002 0.00000 0.00008 0.00008 2.02979 R4 2.61142 -0.00028 0.00000 -0.00157 -0.00152 2.60990 R5 2.03401 -0.00026 0.00000 0.00065 0.00065 2.03467 R6 4.02176 0.00147 0.00000 0.02223 0.02226 4.04402 R7 2.02942 0.00002 0.00000 -0.00024 -0.00024 2.02918 R8 2.02973 0.00007 0.00000 0.00035 0.00035 2.03008 R9 2.61246 -0.00045 0.00000 0.00189 0.00185 2.61431 R10 2.02997 0.00010 0.00000 0.00024 0.00024 2.03021 R11 2.02937 0.00003 0.00000 0.00066 0.00066 2.03002 R12 2.61256 -0.00050 0.00000 -0.00483 -0.00480 2.60776 R13 2.03558 -0.00074 0.00000 -0.00276 -0.00276 2.03282 R14 2.03054 -0.00008 0.00000 -0.00102 -0.00102 2.02953 R15 2.02972 0.00000 0.00000 -0.00088 -0.00088 2.02884 R16 4.02809 0.00152 0.00000 0.01801 0.01798 4.04608 A1 2.09166 -0.00028 0.00000 -0.00692 -0.00703 2.08463 A2 2.07937 -0.00032 0.00000 -0.00781 -0.00787 2.07150 A3 2.00042 0.00023 0.00000 0.00244 0.00230 2.00272 A4 2.11860 0.00067 0.00000 0.00085 0.00059 2.11920 A5 2.05516 -0.00045 0.00000 0.00193 0.00202 2.05719 A6 2.05539 -0.00045 0.00000 -0.00308 -0.00296 2.05243 A7 1.80109 0.00024 0.00000 0.00230 0.00192 1.80301 A8 2.09000 -0.00033 0.00000 0.00421 0.00424 2.09424 A9 2.07550 -0.00006 0.00000 0.00108 0.00111 2.07661 A10 1.75753 0.00059 0.00000 -0.00358 -0.00337 1.75416 A11 1.60105 -0.00033 0.00000 -0.01130 -0.01125 1.58980 A12 2.00077 0.00013 0.00000 0.00066 0.00058 2.00135 A13 1.80625 0.00006 0.00000 -0.00175 -0.00223 1.80402 A14 1.59931 -0.00022 0.00000 -0.01071 -0.01050 1.58881 A15 1.75999 0.00043 0.00000 0.02141 0.02165 1.78164 A16 2.07038 0.00012 0.00000 0.00873 0.00871 2.07909 A17 2.09092 -0.00024 0.00000 -0.01501 -0.01492 2.07601 A18 2.00171 -0.00001 0.00000 0.00226 0.00226 2.00397 A19 2.11703 0.00071 0.00000 0.00419 0.00396 2.12099 A20 2.05494 -0.00051 0.00000 -0.00498 -0.00493 2.05001 A21 2.05407 -0.00033 0.00000 0.00222 0.00234 2.05642 A22 2.06850 0.00032 0.00000 0.00041 0.00039 2.06888 A23 2.08476 0.00018 0.00000 0.01297 0.01282 2.09758 A24 2.00157 -0.00011 0.00000 0.00191 0.00168 2.00326 A25 1.79873 0.00018 0.00000 0.00592 0.00540 1.80413 A26 1.75272 0.00074 0.00000 0.02344 0.02370 1.77641 A27 1.59782 -0.00015 0.00000 -0.00455 -0.00438 1.59344 A28 1.80629 0.00011 0.00000 -0.00333 -0.00371 1.80258 A29 1.60288 -0.00064 0.00000 -0.00297 -0.00295 1.59993 A30 1.77263 -0.00025 0.00000 -0.02339 -0.02305 1.74958 D1 3.07149 -0.00001 0.00000 -0.00267 -0.00288 3.06862 D2 0.28490 0.00081 0.00000 -0.00109 -0.00119 0.28371 D3 -0.58646 -0.00074 0.00000 -0.02831 -0.02826 -0.61472 D4 2.91013 0.00007 0.00000 -0.02673 -0.02657 2.88356 D5 -1.13955 0.00086 0.00000 -0.01609 -0.01592 -1.15547 D6 -3.07179 0.00011 0.00000 -0.01522 -0.01506 -3.08685 D7 0.59701 0.00059 0.00000 -0.02780 -0.02777 0.56923 D8 1.64700 0.00004 0.00000 -0.01669 -0.01663 1.63037 D9 -0.28524 -0.00071 0.00000 -0.01582 -0.01578 -0.30101 D10 -2.89963 -0.00023 0.00000 -0.02840 -0.02849 -2.92811 D11 -0.00548 -0.00003 0.00000 0.05028 0.05031 0.04484 D12 2.08857 0.00004 0.00000 0.05594 0.05598 2.14454 D13 -2.17830 0.00003 0.00000 0.05847 0.05848 -2.11982 D14 2.16328 -0.00005 0.00000 0.05433 0.05433 2.21761 D15 -2.02586 0.00001 0.00000 0.05999 0.05999 -1.96587 D16 -0.00955 0.00001 0.00000 0.06252 0.06250 0.05295 D17 -2.10447 0.00008 0.00000 0.05204 0.05207 -2.05240 D18 -0.01043 0.00015 0.00000 0.05769 0.05773 0.04730 D19 2.00588 0.00014 0.00000 0.06023 0.06024 2.06612 D20 1.13335 -0.00049 0.00000 -0.02186 -0.02192 1.11143 D21 -1.64328 -0.00001 0.00000 -0.02662 -0.02656 -1.66984 D22 -0.60252 -0.00030 0.00000 -0.01102 -0.01099 -0.61351 D23 2.90403 0.00018 0.00000 -0.01579 -0.01563 2.88840 D24 3.07271 -0.00003 0.00000 -0.00356 -0.00371 3.06900 D25 0.29608 0.00045 0.00000 -0.00832 -0.00836 0.28773 D26 0.61390 -0.00016 0.00000 -0.03336 -0.03334 0.58056 D27 -3.07778 0.00058 0.00000 -0.00278 -0.00252 -3.08030 D28 -2.89249 -0.00068 0.00000 -0.03004 -0.03014 -2.92262 D29 -0.30098 0.00006 0.00000 0.00054 0.00068 -0.30030 D30 1.14612 -0.00092 0.00000 -0.03271 -0.03282 1.11330 D31 -1.64048 -0.00011 0.00000 -0.03113 -0.03113 -1.67161 D32 -0.01023 0.00013 0.00000 0.05249 0.05257 0.04234 D33 -2.10337 -0.00003 0.00000 0.05352 0.05367 -2.04970 D34 2.16119 0.00027 0.00000 0.05541 0.05552 2.21671 D35 -2.17793 0.00007 0.00000 0.04832 0.04825 -2.12968 D36 2.01212 -0.00009 0.00000 0.04935 0.04935 2.06147 D37 -0.00651 0.00021 0.00000 0.05123 0.05121 0.04469 D38 2.09147 -0.00021 0.00000 0.04406 0.04402 2.13549 D39 -0.00167 -0.00038 0.00000 0.04509 0.04512 0.04345 D40 -2.02030 -0.00008 0.00000 0.04698 0.04697 -1.97332 D41 -1.12560 0.00043 0.00000 -0.02799 -0.02778 -1.15338 D42 1.65120 -0.00009 0.00000 -0.02468 -0.02458 1.62662 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.093680 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-1.071442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645667 2.719698 -0.051211 2 6 0 1.379883 1.550935 -0.122159 3 6 0 0.822187 0.377647 -0.591001 4 6 0 -0.650728 -0.093100 0.888369 5 6 0 -0.572745 0.972219 1.767521 6 6 0 -0.884515 2.257387 1.373248 7 1 0 1.089930 3.596797 0.381083 8 1 0 2.263949 1.474148 0.487604 9 1 0 0.043377 0.850482 2.640879 10 1 0 -1.654788 2.395822 0.637757 11 1 0 -0.762702 3.076237 2.056838 12 1 0 -0.087286 2.915153 -0.811680 13 1 0 1.398101 -0.528640 -0.589221 14 1 0 0.068466 0.428428 -1.354800 15 1 0 -1.424734 -0.100613 0.143343 16 1 0 -0.334192 -1.064757 1.219550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382069 0.000000 3 C 2.409925 1.381102 0.000000 4 C 3.236554 2.801321 2.140004 0.000000 5 C 2.801071 2.778229 2.803921 1.383435 0.000000 6 C 2.141091 2.804071 3.210067 2.411338 1.379967 7 H 1.074034 2.126705 3.373360 4.111273 3.402221 8 H 2.112003 1.076699 2.108170 3.333500 3.152293 9 H 3.332277 3.148216 3.357852 2.107943 1.075723 10 H 2.423151 3.240452 3.423197 2.695491 2.115143 11 H 2.560174 3.415442 4.099429 3.379727 2.132295 12 H 1.074120 2.118753 2.704585 3.501031 3.265416 13 H 3.377472 2.131458 1.073796 2.563332 3.419217 14 H 2.698597 2.121141 1.074273 2.412683 3.233535 15 H 3.504079 3.265575 2.411773 1.074339 2.124808 16 H 4.110603 3.402952 2.587632 1.074241 2.122839 6 7 8 9 10 6 C 0.000000 7 H 2.583959 0.000000 8 H 3.363132 2.428025 0.000000 9 H 2.108851 3.707316 3.155391 0.000000 10 H 1.073979 3.006941 4.028464 3.047021 0.000000 11 H 1.073615 2.551741 3.766936 2.438207 1.809025 12 H 2.417052 1.809187 3.048433 4.024935 2.197187 13 H 4.101655 4.249199 2.433189 3.764413 4.402055 14 H 3.419871 3.754363 3.050922 4.017986 3.287937 15 H 2.713792 4.477822 4.025515 3.049200 2.555300 16 H 3.370922 4.945830 3.705687 2.414720 3.749408 11 12 13 14 15 11 H 0.000000 12 H 2.951360 0.000000 13 H 4.966472 3.757070 0.000000 14 H 4.397842 2.550107 1.808319 0.000000 15 H 3.767244 3.434485 2.947585 2.180359 0.000000 16 H 4.246470 4.475102 2.561233 3.003167 1.810270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120289 1.167846 0.159237 2 6 0 -1.387823 -0.059746 -0.416573 3 6 0 -1.018810 -1.239609 0.199215 4 6 0 1.119626 -1.168404 0.158731 5 6 0 1.387774 0.061135 -0.415919 6 6 0 1.019208 1.240514 0.198518 7 1 0 -1.360398 2.066429 -0.377835 8 1 0 -1.577128 -0.088125 -1.476120 9 1 0 1.573587 0.083593 -1.475235 10 1 0 1.029303 1.285002 1.271528 11 1 0 1.187365 2.180395 -0.292396 12 1 0 -1.167287 1.257001 1.228618 13 1 0 -1.192781 -2.178590 -0.291789 14 1 0 -1.017298 -1.288314 1.272382 15 1 0 1.162494 -1.266449 1.227728 16 1 0 1.364028 -2.061363 -0.386141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399101 3.7556250 2.3821229 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8471276750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602667682 A.U. after 13 cycles Convg = 0.8715D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000960767 -0.000745411 -0.000317409 2 6 0.000156554 0.000044572 -0.002031757 3 6 -0.000190856 -0.001229436 0.001288556 4 6 0.000181020 0.000934739 0.002071202 5 6 -0.001763387 -0.001319992 -0.000857334 6 6 0.000725472 0.000968326 -0.000210555 7 1 -0.000442858 0.000123261 0.000177315 8 1 -0.000788270 0.000070756 0.000353703 9 1 0.000654171 0.000414173 -0.000008934 10 1 -0.000141147 0.000477359 -0.000160089 11 1 -0.000288796 -0.000402214 0.000672852 12 1 -0.000445221 0.000120677 0.000407929 13 1 0.000464848 0.000242850 -0.000099932 14 1 0.000690843 0.000440012 -0.000452531 15 1 0.000137726 0.000171618 0.000314265 16 1 0.000089132 -0.000311290 -0.001147280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071202 RMS 0.000748710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000843194 RMS 0.000361883 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20776 0.00198 0.01152 0.01592 0.01952 Eigenvalues --- 0.02284 0.02444 0.03288 0.03346 0.03650 Eigenvalues --- 0.04053 0.04824 0.05453 0.05726 0.05830 Eigenvalues --- 0.06331 0.06778 0.07034 0.07201 0.07507 Eigenvalues --- 0.07689 0.09359 0.09937 0.12132 0.14654 Eigenvalues --- 0.17264 0.18548 0.27137 0.28291 0.33586 Eigenvalues --- 0.35359 0.35514 0.35549 0.35836 0.36067 Eigenvalues --- 0.36079 0.36235 0.36270 0.37730 0.40012 Eigenvalues --- 0.44143 0.471651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56302 -0.55809 0.23842 -0.23571 -0.23218 R4 D29 D24 D6 D2 1 0.23086 0.10835 0.10656 -0.10523 -0.10357 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06018 -0.23218 -0.00050 -0.20776 2 R2 0.00427 0.00143 -0.00013 0.00198 3 R3 0.00343 0.00293 -0.00088 0.01152 4 R4 -0.06011 0.23086 -0.00044 0.01592 5 R5 -0.00001 0.00153 0.00012 0.01952 6 R6 0.58069 -0.55809 -0.00015 0.02284 7 R7 -0.00431 -0.00196 -0.00009 0.02444 8 R8 -0.00346 -0.00374 -0.00002 0.03288 9 R9 -0.06030 0.23842 0.00136 0.03346 10 R10 -0.00346 -0.00331 -0.00003 0.03650 11 R11 -0.00431 -0.00201 -0.00055 0.04053 12 R12 0.06008 -0.23571 -0.00046 0.04824 13 R13 -0.00001 0.00279 -0.00013 0.05453 14 R14 0.00342 0.00301 0.00063 0.05726 15 R15 0.00427 0.00225 0.00072 0.05830 16 R16 -0.58117 0.56302 -0.00013 0.06331 17 A1 -0.04651 0.04254 -0.00096 0.06778 18 A2 -0.02050 0.03400 0.00002 0.07034 19 A3 -0.01909 -0.00509 0.00025 0.07201 20 A4 -0.00251 -0.00278 -0.00058 0.07507 21 A5 -0.00935 0.01603 0.00064 0.07689 22 A6 0.01177 -0.00989 -0.00055 0.09359 23 A7 -0.10885 0.08488 -0.00047 0.09937 24 A8 0.04542 -0.04067 0.00041 0.12132 25 A9 0.01818 -0.02500 0.00043 0.14654 26 A10 -0.04443 0.01317 -0.00081 0.17264 27 A11 -0.00799 0.01821 -0.00008 0.18548 28 A12 0.01758 0.00809 0.00116 0.27137 29 A13 -0.10830 0.09088 0.00104 0.28291 30 A14 -0.00877 0.01983 -0.00050 0.33586 31 A15 -0.04544 0.00956 0.00011 0.35359 32 A16 0.02032 -0.03242 -0.00036 0.35514 33 A17 0.04662 -0.04027 -0.00002 0.35549 34 A18 0.01903 0.00972 0.00018 0.35836 35 A19 0.00241 -0.00490 -0.00016 0.36067 36 A20 0.00929 0.00269 -0.00005 0.36079 37 A21 -0.01171 0.00553 -0.00030 0.36235 38 A22 -0.01883 0.03320 0.00006 0.36270 39 A23 -0.04542 0.02857 -0.00058 0.37730 40 A24 -0.01800 0.00059 0.00000 0.40012 41 A25 0.10871 -0.08264 -0.00031 0.44143 42 A26 0.04481 -0.01362 -0.00053 0.47165 43 A27 0.00883 -0.04136 0.000001000.00000 44 A28 0.10953 -0.09761 0.000001000.00000 45 A29 0.00791 -0.02523 0.000001000.00000 46 A30 0.04425 0.00002 0.000001000.00000 47 D1 0.16520 -0.09482 0.000001000.00000 48 D2 0.16316 -0.10357 0.000001000.00000 49 D3 -0.01285 0.04662 0.000001000.00000 50 D4 -0.01489 0.03787 0.000001000.00000 51 D5 0.05527 -0.04802 0.000001000.00000 52 D6 0.16614 -0.10523 0.000001000.00000 53 D7 -0.01332 0.01618 0.000001000.00000 54 D8 0.05318 -0.03422 0.000001000.00000 55 D9 0.16405 -0.09144 0.000001000.00000 56 D10 -0.01541 0.02998 0.000001000.00000 57 D11 -0.00193 0.00523 0.000001000.00000 58 D12 -0.00060 -0.00831 0.000001000.00000 59 D13 0.01126 0.00775 0.000001000.00000 60 D14 -0.01263 -0.00109 0.000001000.00000 61 D15 -0.01130 -0.01463 0.000001000.00000 62 D16 0.00056 0.00144 0.000001000.00000 63 D17 -0.00120 0.01252 0.000001000.00000 64 D18 0.00013 -0.00102 0.000001000.00000 65 D19 0.01199 0.01504 0.000001000.00000 66 D20 -0.05635 0.05104 0.000001000.00000 67 D21 -0.05395 0.03952 0.000001000.00000 68 D22 0.01251 -0.01656 0.000001000.00000 69 D23 0.01491 -0.02808 0.000001000.00000 70 D24 -0.16540 0.10656 0.000001000.00000 71 D25 -0.16300 0.09504 0.000001000.00000 72 D26 0.01362 -0.03493 0.000001000.00000 73 D27 -0.16573 0.09736 0.000001000.00000 74 D28 0.01537 -0.02395 0.000001000.00000 75 D29 -0.16398 0.10835 0.000001000.00000 76 D30 0.05524 -0.04020 0.000001000.00000 77 D31 0.05320 -0.04895 0.000001000.00000 78 D32 0.00215 0.00018 0.000001000.00000 79 D33 0.00095 -0.01059 0.000001000.00000 80 D34 0.01242 -0.00579 0.000001000.00000 81 D35 -0.01083 -0.00674 0.000001000.00000 82 D36 -0.01203 -0.01751 0.000001000.00000 83 D37 -0.00056 -0.01272 0.000001000.00000 84 D38 0.00107 0.01022 0.000001000.00000 85 D39 -0.00014 -0.00056 0.000001000.00000 86 D40 0.01134 0.00424 0.000001000.00000 87 D41 -0.05418 0.04163 0.000001000.00000 88 D42 -0.05243 0.05262 0.000001000.00000 RFO step: Lambda0=1.201598193D-06 Lambda=-2.17922499D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01229596 RMS(Int)= 0.00011605 Iteration 2 RMS(Cart)= 0.00011461 RMS(Int)= 0.00004241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 0.00003 0.00000 -0.00108 -0.00109 2.61064 R2 2.02963 -0.00001 0.00000 0.00006 0.00006 2.02969 R3 2.02979 0.00004 0.00000 -0.00008 -0.00008 2.02971 R4 2.60990 -0.00057 0.00000 0.00141 0.00141 2.61132 R5 2.03467 -0.00045 0.00000 -0.00102 -0.00102 2.03365 R6 4.04402 0.00038 0.00000 -0.01422 -0.01422 4.02981 R7 2.02918 0.00004 0.00000 0.00046 0.00046 2.02964 R8 2.03008 -0.00014 0.00000 0.00020 0.00020 2.03028 R9 2.61431 -0.00084 0.00000 -0.00315 -0.00315 2.61116 R10 2.03021 -0.00032 0.00000 -0.00035 -0.00035 2.02985 R11 2.03002 -0.00005 0.00000 -0.00059 -0.00059 2.02943 R12 2.60776 0.00043 0.00000 0.00315 0.00315 2.61091 R13 2.03282 0.00032 0.00000 0.00110 0.00110 2.03392 R14 2.02953 0.00027 0.00000 0.00104 0.00104 2.03057 R15 2.02884 0.00009 0.00000 0.00061 0.00061 2.02944 R16 4.04608 0.00015 0.00000 -0.00944 -0.00944 4.03664 A1 2.08463 0.00004 0.00000 -0.00051 -0.00054 2.08408 A2 2.07150 0.00035 0.00000 0.01087 0.01085 2.08235 A3 2.00272 -0.00012 0.00000 -0.00278 -0.00286 1.99987 A4 2.11920 0.00075 0.00000 0.00587 0.00581 2.12500 A5 2.05719 -0.00068 0.00000 -0.00837 -0.00837 2.04881 A6 2.05243 -0.00018 0.00000 -0.00251 -0.00255 2.04988 A7 1.80301 -0.00043 0.00000 0.00040 0.00036 1.80337 A8 2.09424 0.00003 0.00000 -0.00783 -0.00789 2.08635 A9 2.07661 -0.00048 0.00000 -0.00630 -0.00641 2.07020 A10 1.75416 0.00048 0.00000 0.00893 0.00897 1.76313 A11 1.58980 0.00066 0.00000 0.01880 0.01884 1.60864 A12 2.00135 0.00012 0.00000 0.00086 0.00062 2.00197 A13 1.80402 0.00028 0.00000 0.00508 0.00501 1.80904 A14 1.58881 0.00006 0.00000 0.00248 0.00253 1.59134 A15 1.78164 -0.00077 0.00000 -0.01678 -0.01676 1.76487 A16 2.07909 -0.00026 0.00000 -0.00600 -0.00601 2.07308 A17 2.07601 0.00064 0.00000 0.01497 0.01500 2.09101 A18 2.00397 -0.00021 0.00000 -0.00517 -0.00521 1.99877 A19 2.12099 0.00073 0.00000 -0.00089 -0.00092 2.12007 A20 2.05001 -0.00005 0.00000 0.00375 0.00373 2.05374 A21 2.05642 -0.00076 0.00000 -0.00496 -0.00494 2.05148 A22 2.06888 0.00034 0.00000 -0.00020 -0.00023 2.06865 A23 2.09758 -0.00040 0.00000 -0.00658 -0.00666 2.09092 A24 2.00326 -0.00004 0.00000 -0.00161 -0.00166 2.00160 A25 1.80413 0.00026 0.00000 0.00121 0.00117 1.80530 A26 1.77641 -0.00041 0.00000 -0.01211 -0.01209 1.76432 A27 1.59344 -0.00040 0.00000 -0.00349 -0.00351 1.58993 A28 1.80258 -0.00049 0.00000 0.00187 0.00185 1.80443 A29 1.59993 -0.00006 0.00000 -0.00217 -0.00218 1.59774 A30 1.74958 0.00079 0.00000 0.01724 0.01730 1.76688 D1 3.06862 -0.00040 0.00000 -0.01395 -0.01396 3.05465 D2 0.28371 -0.00001 0.00000 0.00250 0.00247 0.28618 D3 -0.61472 0.00011 0.00000 0.00041 0.00041 -0.61431 D4 2.88356 0.00050 0.00000 0.01685 0.01685 2.90041 D5 -1.15547 0.00034 0.00000 0.01428 0.01429 -1.14118 D6 -3.08685 0.00004 0.00000 0.00654 0.00660 -3.08025 D7 0.56923 0.00072 0.00000 0.03481 0.03476 0.60400 D8 1.63037 -0.00015 0.00000 -0.00328 -0.00330 1.62707 D9 -0.30101 -0.00045 0.00000 -0.01101 -0.01099 -0.31200 D10 -2.92811 0.00023 0.00000 0.01725 0.01718 -2.91093 D11 0.04484 -0.00006 0.00000 -0.01919 -0.01919 0.02565 D12 2.14454 -0.00027 0.00000 -0.02392 -0.02390 2.12064 D13 -2.11982 -0.00056 0.00000 -0.03069 -0.03065 -2.15047 D14 2.21761 0.00001 0.00000 -0.02394 -0.02400 2.19361 D15 -1.96587 -0.00020 0.00000 -0.02866 -0.02871 -1.99458 D16 0.05295 -0.00049 0.00000 -0.03544 -0.03546 0.01749 D17 -2.05240 0.00032 0.00000 -0.01806 -0.01804 -2.07045 D18 0.04730 0.00011 0.00000 -0.02278 -0.02276 0.02454 D19 2.06612 -0.00018 0.00000 -0.02956 -0.02951 2.03662 D20 1.11143 -0.00006 0.00000 0.00431 0.00431 1.11574 D21 -1.66984 0.00036 0.00000 0.01183 0.01185 -1.65799 D22 -0.61351 -0.00021 0.00000 0.00027 0.00029 -0.61323 D23 2.88840 0.00021 0.00000 0.00779 0.00783 2.89623 D24 3.06900 -0.00051 0.00000 -0.00576 -0.00578 3.06322 D25 0.28773 -0.00008 0.00000 0.00176 0.00177 0.28949 D26 0.58056 0.00010 0.00000 0.00998 0.00998 0.59054 D27 -3.08030 -0.00011 0.00000 -0.00824 -0.00820 -3.08850 D28 -2.92262 -0.00018 0.00000 0.00416 0.00416 -2.91847 D29 -0.30030 -0.00040 0.00000 -0.01406 -0.01402 -0.31432 D30 1.11330 -0.00010 0.00000 0.00055 0.00052 1.11382 D31 -1.67161 0.00030 0.00000 0.01699 0.01695 -1.65465 D32 0.04234 -0.00003 0.00000 -0.01177 -0.01179 0.03055 D33 -2.04970 -0.00029 0.00000 -0.01125 -0.01123 -2.06093 D34 2.21671 -0.00033 0.00000 -0.01118 -0.01114 2.20557 D35 -2.12968 -0.00001 0.00000 -0.00649 -0.00651 -2.13619 D36 2.06147 -0.00026 0.00000 -0.00596 -0.00595 2.05552 D37 0.04469 -0.00030 0.00000 -0.00589 -0.00587 0.03883 D38 2.13549 0.00026 0.00000 -0.00126 -0.00131 2.13418 D39 0.04345 0.00001 0.00000 -0.00074 -0.00075 0.04270 D40 -1.97332 -0.00003 0.00000 -0.00067 -0.00067 -1.97399 D41 -1.15338 0.00035 0.00000 0.01152 0.01155 -1.14183 D42 1.62662 0.00006 0.00000 0.00570 0.00573 1.63235 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.041793 0.001800 NO RMS Displacement 0.012294 0.001200 NO Predicted change in Energy=-1.098586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639046 2.715715 -0.058634 2 6 0 1.375036 1.548650 -0.127920 3 6 0 0.823287 0.366985 -0.584813 4 6 0 -0.652600 -0.087286 0.885857 5 6 0 -0.570904 0.972967 1.768169 6 6 0 -0.876524 2.262273 1.376755 7 1 0 1.080513 3.592568 0.377087 8 1 0 2.253125 1.479683 0.490403 9 1 0 0.048370 0.851132 2.639998 10 1 0 -1.651804 2.406814 0.646915 11 1 0 -0.756922 3.073216 2.070588 12 1 0 -0.102706 2.914924 -0.809475 13 1 0 1.410766 -0.532029 -0.570632 14 1 0 0.088582 0.410968 -1.367473 15 1 0 -1.427356 -0.082398 0.141859 16 1 0 -0.340039 -1.066339 1.197435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381492 0.000000 3 C 2.413988 1.381850 0.000000 4 C 3.227573 2.795593 2.132481 0.000000 5 C 2.799706 2.777273 2.801340 1.381768 0.000000 6 C 2.136096 2.800505 3.213911 2.410715 1.381636 7 H 1.074065 2.125882 3.375766 4.099250 3.394789 8 H 2.105818 1.076161 2.106804 3.324909 3.140794 9 H 3.332894 3.147689 3.351761 2.109265 1.076304 10 H 2.416860 3.240150 3.435714 2.697413 2.116949 11 H 2.571015 3.420962 4.107542 3.376868 2.130048 12 H 1.074077 2.124839 2.720282 3.491389 3.261081 13 H 3.377208 2.127557 1.074038 2.564496 3.414970 14 H 2.707015 2.117965 1.074376 2.423862 3.253155 15 H 3.484200 3.253690 2.407362 1.074152 2.119478 16 H 4.103687 3.396500 2.565960 1.073927 2.130213 6 7 8 9 10 6 C 0.000000 7 H 2.568855 0.000000 8 H 3.345560 2.419120 0.000000 9 H 2.107731 3.701561 3.142735 0.000000 10 H 1.074532 2.990714 4.016534 3.046821 0.000000 11 H 1.073935 2.552222 3.754559 2.431127 1.808798 12 H 2.409222 1.807522 3.049515 4.022552 2.186081 13 H 4.102699 4.244943 2.425356 3.751987 4.415717 14 H 3.448123 3.761648 3.046163 4.031773 3.327177 15 H 2.706634 4.455347 4.013418 3.047941 2.549831 16 H 3.376334 4.939266 3.702246 2.430750 3.753211 11 12 13 14 15 11 H 0.000000 12 H 2.957671 0.000000 13 H 4.967163 3.772152 0.000000 14 H 4.429752 2.572499 1.808969 0.000000 15 H 3.758641 3.412283 2.960532 2.195350 0.000000 16 H 4.251129 4.464803 2.544968 2.990803 1.806830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080851 -1.200244 0.164492 2 6 0 1.387927 0.016445 -0.413344 3 6 0 1.053958 1.213450 0.190935 4 6 0 -1.078321 1.198756 0.165532 5 6 0 -1.389154 -0.016173 -0.414653 6 6 0 -1.055038 -1.211702 0.191972 7 1 0 1.285368 -2.106603 -0.374305 8 1 0 1.567100 0.029410 -1.474405 9 1 0 -1.575057 -0.030861 -1.474679 10 1 0 -1.069903 -1.264350 1.265110 11 1 0 -1.265711 -2.139839 -0.305537 12 1 0 1.115685 -1.298353 1.233512 13 1 0 1.258949 2.137857 -0.316025 14 1 0 1.081415 1.273745 1.263267 15 1 0 -1.113732 1.284934 1.235636 16 1 0 -1.285458 2.110867 -0.362169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363806 3.7694491 2.3849019 Standard basis: 3-21G (6D, 7F) There are 74 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 228.9558826088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602746799 A.U. after 14 cycles Convg = 0.6372D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550344 0.000358887 0.000348080 2 6 -0.000033775 0.000752737 -0.000568642 3 6 0.000756488 0.000269376 -0.000205633 4 6 0.000198938 -0.000425256 -0.001326785 5 6 -0.000696665 0.000820618 0.000640338 6 6 -0.001015340 -0.001253537 0.000882087 7 1 0.000089767 0.000149521 -0.000359201 8 1 -0.000071449 -0.000130358 0.000351569 9 1 0.000295712 -0.000028686 -0.000233700 10 1 0.000143788 0.000318015 0.000084395 11 1 0.000465522 0.000006937 -0.000120837 12 1 0.000164756 -0.000561257 -0.000278975 13 1 -0.000153147 -0.000068447 -0.000002900 14 1 -0.000418810 -0.000384228 0.000308022 15 1 -0.000146715 0.000077776 -0.000029936 16 1 -0.000129412 0.000097903 0.000512118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326785 RMS 0.000479852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000887161 RMS 0.000215861 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20714 0.00036 0.01145 0.01620 0.01954 Eigenvalues --- 0.02361 0.02432 0.03280 0.03634 0.03830 Eigenvalues --- 0.04048 0.04906 0.05382 0.05753 0.06005 Eigenvalues --- 0.06352 0.06920 0.06991 0.07200 0.07529 Eigenvalues --- 0.07636 0.09358 0.09982 0.12096 0.14653 Eigenvalues --- 0.17323 0.18553 0.26653 0.28222 0.33596 Eigenvalues --- 0.35360 0.35519 0.35549 0.35836 0.36068 Eigenvalues --- 0.36079 0.36239 0.36270 0.37630 0.39994 Eigenvalues --- 0.44216 0.470641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56224 -0.55917 -0.23696 0.23380 0.23253 R4 D24 D1 D2 D6 1 -0.23089 -0.10526 0.10503 0.10305 0.10113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06030 0.23253 -0.00088 -0.20714 2 R2 0.00427 -0.00153 -0.00036 0.00036 3 R3 0.00342 -0.00299 -0.00017 0.01145 4 R4 -0.06002 -0.23089 0.00011 0.01620 5 R5 -0.00002 -0.00069 -0.00004 0.01954 6 R6 0.58073 0.56224 0.00004 0.02361 7 R7 -0.00431 0.00170 -0.00012 0.02432 8 R8 -0.00346 0.00354 -0.00009 0.03280 9 R9 -0.06032 -0.23696 -0.00012 0.03634 10 R10 -0.00346 0.00339 0.00064 0.03830 11 R11 -0.00431 0.00215 0.00003 0.04048 12 R12 0.05984 0.23380 0.00043 0.04906 13 R13 -0.00002 -0.00256 0.00010 0.05382 14 R14 0.00342 -0.00346 0.00009 0.05753 15 R15 0.00427 -0.00249 0.00049 0.06005 16 R16 -0.58144 -0.55917 -0.00029 0.06352 17 A1 -0.04536 -0.04082 0.00052 0.06920 18 A2 -0.01981 -0.03762 0.00010 0.06991 19 A3 -0.01814 0.00804 -0.00004 0.07200 20 A4 -0.00165 -0.00032 -0.00018 0.07529 21 A5 -0.00953 -0.01214 0.00045 0.07636 22 A6 0.01110 0.01228 0.00020 0.09358 23 A7 -0.10886 -0.08559 0.00045 0.09982 24 A8 0.04670 0.04577 0.00020 0.12096 25 A9 0.02036 0.02921 0.00032 0.14653 26 A10 -0.04540 -0.01818 0.00028 0.17323 27 A11 -0.00832 -0.02688 0.00046 0.18553 28 A12 0.01924 -0.00693 0.00073 0.26653 29 A13 -0.10853 -0.09416 -0.00048 0.28222 30 A14 -0.00870 -0.01900 0.00012 0.33596 31 A15 -0.04444 -0.00568 -0.00003 0.35360 32 A16 0.02020 0.03516 0.00016 0.35519 33 A17 0.04595 0.03454 0.00002 0.35549 34 A18 0.01845 -0.00790 0.00001 0.35836 35 A19 0.00160 0.00430 0.00007 0.36068 36 A20 0.00955 -0.00393 0.00002 0.36079 37 A21 -0.01122 -0.00304 0.00015 0.36239 38 A22 -0.01948 -0.03248 0.00000 0.36270 39 A23 -0.04696 -0.02719 -0.00007 0.37630 40 A24 -0.01884 -0.00064 -0.00005 0.39994 41 A25 0.10911 0.08104 0.00018 0.44216 42 A26 0.04494 0.01751 -0.00033 0.47064 43 A27 0.00751 0.04084 0.000001000.00000 44 A28 0.10910 0.09521 0.000001000.00000 45 A29 0.00823 0.02639 0.000001000.00000 46 A30 0.04481 -0.00695 0.000001000.00000 47 D1 0.16532 0.10503 0.000001000.00000 48 D2 0.16329 0.10305 0.000001000.00000 49 D3 -0.01361 -0.03929 0.000001000.00000 50 D4 -0.01564 -0.04126 0.000001000.00000 51 D5 0.05510 0.04035 0.000001000.00000 52 D6 0.16553 0.10113 0.000001000.00000 53 D7 -0.01276 -0.03273 0.000001000.00000 54 D8 0.05295 0.03737 0.000001000.00000 55 D9 0.16337 0.09815 0.000001000.00000 56 D10 -0.01492 -0.03572 0.000001000.00000 57 D11 -0.00147 -0.00135 0.000001000.00000 58 D12 -0.00078 0.01428 0.000001000.00000 59 D13 0.01103 0.00121 0.000001000.00000 60 D14 -0.01221 0.00751 0.000001000.00000 61 D15 -0.01152 0.02313 0.000001000.00000 62 D16 0.00028 0.01006 0.000001000.00000 63 D17 -0.00055 -0.00838 0.000001000.00000 64 D18 0.00014 0.00724 0.000001000.00000 65 D19 0.01195 -0.00583 0.000001000.00000 66 D20 -0.05569 -0.04795 0.000001000.00000 67 D21 -0.05319 -0.03908 0.000001000.00000 68 D22 0.01248 0.01892 0.000001000.00000 69 D23 0.01498 0.02779 0.000001000.00000 70 D24 -0.16617 -0.10526 0.000001000.00000 71 D25 -0.16368 -0.09639 0.000001000.00000 72 D26 0.01346 0.03132 0.000001000.00000 73 D27 -0.16494 -0.09114 0.000001000.00000 74 D28 0.01515 0.02228 0.000001000.00000 75 D29 -0.16326 -0.10018 0.000001000.00000 76 D30 0.05495 0.04615 0.000001000.00000 77 D31 0.05292 0.04417 0.000001000.00000 78 D32 0.00102 -0.00274 0.000001000.00000 79 D33 0.00064 0.00749 0.000001000.00000 80 D34 0.01248 0.00287 0.000001000.00000 81 D35 -0.01142 0.00257 0.000001000.00000 82 D36 -0.01180 0.01280 0.000001000.00000 83 D37 0.00004 0.00818 0.000001000.00000 84 D38 0.00036 -0.01689 0.000001000.00000 85 D39 -0.00002 -0.00666 0.000001000.00000 86 D40 0.01182 -0.01128 0.000001000.00000 87 D41 -0.05418 -0.04536 0.000001000.00000 88 D42 -0.05250 -0.05440 0.000001000.00000 RFO step: Lambda0=3.751374149D-06 Lambda=-2.51390883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07247057 RMS(Int)= 0.00228824 Iteration 2 RMS(Cart)= 0.00292701 RMS(Int)= 0.00063543 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00063543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 -0.00039 0.00000 -0.00061 -0.00061 2.61003 R2 2.02969 0.00001 0.00000 0.00015 0.00015 2.02984 R3 2.02971 -0.00002 0.00000 0.00039 0.00039 2.03010 R4 2.61132 0.00025 0.00000 0.00029 0.00021 2.61153 R5 2.03365 0.00015 0.00000 0.00330 0.00330 2.03695 R6 4.02981 0.00009 0.00000 -0.00801 -0.00816 4.02165 R7 2.02964 -0.00003 0.00000 0.00066 0.00066 2.03030 R8 2.03028 0.00005 0.00000 -0.00148 -0.00148 2.02880 R9 2.61116 0.00058 0.00000 0.00503 0.00504 2.61621 R10 2.02985 0.00013 0.00000 0.00233 0.00233 2.03218 R11 2.02943 0.00002 0.00000 0.00003 0.00003 2.02946 R12 2.61091 -0.00070 0.00000 0.00096 0.00104 2.61195 R13 2.03392 -0.00002 0.00000 -0.00020 -0.00020 2.03372 R14 2.03057 -0.00012 0.00000 -0.00149 -0.00149 2.02908 R15 2.02944 -0.00002 0.00000 -0.00010 -0.00010 2.02934 R16 4.03664 0.00089 0.00000 -0.02314 -0.02299 4.01365 A1 2.08408 0.00000 0.00000 -0.00359 -0.00344 2.08065 A2 2.08235 -0.00029 0.00000 -0.01218 -0.01220 2.07015 A3 1.99987 0.00013 0.00000 0.00292 0.00269 2.00255 A4 2.12500 0.00007 0.00000 0.00621 0.00506 2.13006 A5 2.04881 -0.00001 0.00000 -0.00086 -0.00038 2.04843 A6 2.04988 -0.00011 0.00000 -0.00928 -0.00889 2.04099 A7 1.80337 0.00015 0.00000 0.00887 0.00629 1.80966 A8 2.08635 0.00003 0.00000 -0.01810 -0.01778 2.06857 A9 2.07020 0.00024 0.00000 0.03927 0.03946 2.10966 A10 1.76313 -0.00007 0.00000 -0.00059 0.00062 1.76375 A11 1.60864 -0.00049 0.00000 -0.03509 -0.03426 1.57438 A12 2.00197 -0.00008 0.00000 -0.00704 -0.00748 1.99449 A13 1.80904 -0.00001 0.00000 -0.00060 -0.00299 1.80604 A14 1.59134 0.00010 0.00000 0.02162 0.02227 1.61361 A15 1.76487 0.00025 0.00000 0.00642 0.00755 1.77243 A16 2.07308 0.00008 0.00000 -0.02476 -0.02472 2.04836 A17 2.09101 -0.00036 0.00000 0.00382 0.00422 2.09522 A18 1.99877 0.00013 0.00000 0.00700 0.00655 2.00532 A19 2.12007 0.00000 0.00000 -0.01753 -0.01873 2.10134 A20 2.05374 -0.00018 0.00000 0.00312 0.00361 2.05735 A21 2.05148 0.00012 0.00000 0.01606 0.01659 2.06806 A22 2.06865 0.00007 0.00000 -0.00546 -0.00532 2.06334 A23 2.09092 0.00010 0.00000 0.00432 0.00451 2.09543 A24 2.00160 -0.00002 0.00000 -0.00485 -0.00497 1.99663 A25 1.80530 -0.00006 0.00000 -0.00262 -0.00435 1.80095 A26 1.76432 0.00025 0.00000 -0.00777 -0.00674 1.75758 A27 1.58993 0.00014 0.00000 0.03746 0.03776 1.62769 A28 1.80443 0.00007 0.00000 0.01718 0.01539 1.81982 A29 1.59774 -0.00009 0.00000 -0.01156 -0.01124 1.58650 A30 1.76688 -0.00028 0.00000 0.00380 0.00466 1.77154 D1 3.05465 0.00014 0.00000 0.02646 0.02570 3.08035 D2 0.28618 0.00029 0.00000 0.04034 0.04015 0.32634 D3 -0.61431 -0.00016 0.00000 0.00055 0.00042 -0.61389 D4 2.90041 -0.00001 0.00000 0.01442 0.01487 2.91528 D5 -1.14118 0.00018 0.00000 0.06833 0.06894 -1.07224 D6 -3.08025 0.00014 0.00000 0.07142 0.07221 -3.00804 D7 0.60400 -0.00023 0.00000 0.04515 0.04501 0.64901 D8 1.62707 0.00005 0.00000 0.05616 0.05626 1.68333 D9 -0.31200 0.00001 0.00000 0.05925 0.05953 -0.25247 D10 -2.91093 -0.00036 0.00000 0.03298 0.03233 -2.87860 D11 0.02565 -0.00014 0.00000 -0.12677 -0.12665 -0.10100 D12 2.12064 -0.00003 0.00000 -0.14635 -0.14639 1.97425 D13 -2.15047 0.00016 0.00000 -0.13352 -0.13336 -2.28383 D14 2.19361 -0.00007 0.00000 -0.14344 -0.14349 2.05012 D15 -1.99458 0.00004 0.00000 -0.16302 -0.16323 -2.15781 D16 0.01749 0.00022 0.00000 -0.15019 -0.15020 -0.13271 D17 -2.07045 -0.00028 0.00000 -0.15897 -0.15881 -2.22926 D18 0.02454 -0.00017 0.00000 -0.17855 -0.17855 -0.15400 D19 2.03662 0.00002 0.00000 -0.16573 -0.16552 1.87109 D20 1.11574 0.00002 0.00000 0.05493 0.05426 1.17001 D21 -1.65799 0.00018 0.00000 0.04635 0.04618 -1.61181 D22 -0.61323 -0.00011 0.00000 0.03785 0.03795 -0.57528 D23 2.89623 0.00004 0.00000 0.02927 0.02986 2.92610 D24 3.06322 0.00015 0.00000 0.06440 0.06366 3.12688 D25 0.28949 0.00031 0.00000 0.05581 0.05557 0.34507 D26 0.59054 0.00005 0.00000 0.04448 0.04460 0.63514 D27 -3.08850 0.00035 0.00000 0.03084 0.03148 -3.05702 D28 -2.91847 -0.00016 0.00000 0.05046 0.05006 -2.86840 D29 -0.31432 0.00014 0.00000 0.03682 0.03694 -0.27738 D30 1.11382 -0.00013 0.00000 0.03965 0.03866 1.15248 D31 -1.65465 0.00003 0.00000 0.05352 0.05311 -1.60154 D32 0.03055 -0.00002 0.00000 -0.09783 -0.09794 -0.06739 D33 -2.06093 -0.00008 0.00000 -0.09167 -0.09160 -2.15253 D34 2.20557 -0.00001 0.00000 -0.08447 -0.08444 2.12113 D35 -2.13619 -0.00010 0.00000 -0.08955 -0.08966 -2.22585 D36 2.05552 -0.00016 0.00000 -0.08339 -0.08333 1.97219 D37 0.03883 -0.00009 0.00000 -0.07619 -0.07616 -0.03734 D38 2.13418 -0.00029 0.00000 -0.10013 -0.10027 2.03392 D39 0.04270 -0.00035 0.00000 -0.09397 -0.09393 -0.05123 D40 -1.97399 -0.00027 0.00000 -0.08677 -0.08677 -2.06076 D41 -1.14183 0.00010 0.00000 0.04985 0.05069 -1.09115 D42 1.63235 -0.00011 0.00000 0.05583 0.05615 1.68850 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.224929 0.001800 NO RMS Displacement 0.072329 0.001200 NO Predicted change in Energy=-1.586962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592052 2.711233 -0.088050 2 6 0 1.369872 1.570858 -0.134650 3 6 0 0.865558 0.356180 -0.558966 4 6 0 -0.680496 -0.064112 0.841802 5 6 0 -0.559496 0.954734 1.771307 6 6 0 -0.837603 2.261441 1.416896 7 1 0 1.014393 3.618262 0.302740 8 1 0 2.247327 1.543670 0.490824 9 1 0 0.057589 0.777289 2.634973 10 1 0 -1.642710 2.440698 0.729440 11 1 0 -0.667719 3.056777 2.118183 12 1 0 -0.157811 2.853719 -0.844021 13 1 0 1.480460 -0.518786 -0.455821 14 1 0 0.156178 0.304829 -1.363171 15 1 0 -1.447783 0.036629 0.095094 16 1 0 -0.449945 -1.075575 1.119542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381170 0.000000 3 C 2.417196 1.381961 0.000000 4 C 3.191636 2.798320 2.128164 0.000000 5 C 2.805095 2.781140 2.796286 1.384437 0.000000 6 C 2.123932 2.785165 3.230295 2.400752 1.382185 7 H 1.074146 2.123567 3.377256 4.089390 3.424646 8 H 2.106711 1.077907 2.102730 3.358616 3.140818 9 H 3.382401 3.165856 3.321354 2.113809 1.076196 10 H 2.394919 3.252526 3.506653 2.685619 2.113511 11 H 2.563960 3.381566 4.100157 3.371833 2.133218 12 H 1.074285 2.117252 2.714082 3.410123 3.256906 13 H 3.370096 2.117072 1.074388 2.561306 3.360474 14 H 2.758024 2.141296 1.073594 2.387059 3.280171 15 H 3.368675 3.216492 2.425171 1.075384 2.107525 16 H 4.109008 3.447947 2.568630 1.073942 2.135170 6 7 8 9 10 6 C 0.000000 7 H 2.551901 0.000000 8 H 3.299939 2.420626 0.000000 9 H 2.118439 3.798145 3.159061 0.000000 10 H 1.073744 2.937503 3.999248 3.047786 0.000000 11 H 1.073883 2.537834 3.665418 2.447286 1.805206 12 H 2.434061 1.809322 3.046757 4.057259 2.202564 13 H 4.075555 4.231761 2.395401 3.641069 4.462912 14 H 3.541850 3.806656 3.056947 4.027170 3.489549 15 H 2.658809 4.351266 4.010188 3.043962 2.493980 16 H 3.372591 4.984331 3.811956 2.446881 3.733503 11 12 13 14 15 11 H 0.000000 12 H 3.012622 0.000000 13 H 4.901513 3.769406 0.000000 14 H 4.513519 2.620104 1.804259 0.000000 15 H 3.717887 3.237585 3.030941 2.184299 0.000000 16 H 4.256882 4.402303 2.553086 2.904611 1.811676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029347 1.224288 0.215584 2 6 0 -1.389639 0.045493 -0.407524 3 6 0 -1.098290 -1.190658 0.137328 4 6 0 1.028096 -1.215681 0.220643 5 6 0 1.390021 -0.044061 -0.421996 6 6 0 1.092865 1.182870 0.140830 7 1 0 -1.228034 2.158775 -0.275382 8 1 0 -1.568166 0.081095 -1.469948 9 1 0 1.586249 -0.089923 -1.479157 10 1 0 1.149228 1.278593 1.208812 11 1 0 1.305855 2.087355 -0.397469 12 1 0 -1.051851 1.266617 1.288799 13 1 0 -1.291785 -2.068878 -0.450548 14 1 0 -1.145572 -1.350234 1.197943 15 1 0 1.032084 -1.211108 1.296010 16 1 0 1.249757 -2.165792 -0.228250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453887 3.7768731 2.3927698 Standard basis: 3-21G (6D, 7F) There are 74 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 229.1141995183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602183991 A.U. after 14 cycles Convg = 0.5318D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002534932 0.000981771 -0.000414114 2 6 0.000082604 -0.001351089 -0.000512355 3 6 0.000790054 -0.003260956 0.001730523 4 6 -0.002553078 0.002384756 0.004957406 5 6 -0.000814471 -0.003148717 -0.002141904 6 6 -0.000532962 0.001732358 -0.000450319 7 1 -0.000497152 0.000349416 -0.000169028 8 1 -0.001208093 0.000298336 -0.000167125 9 1 0.000452687 0.000729035 -0.000474761 10 1 -0.000203594 0.000492162 -0.000487434 11 1 0.000102801 -0.000433866 0.000665444 12 1 -0.001185436 0.000027360 0.000872401 13 1 0.000190446 -0.000252110 -0.001559509 14 1 0.000471748 0.002806779 -0.000529984 15 1 0.001110631 -0.001507831 -0.000683497 16 1 0.001258882 0.000152596 -0.000635744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957406 RMS 0.001461372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325699 RMS 0.000683852 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20741 0.00283 0.00996 0.01519 0.01764 Eigenvalues --- 0.02004 0.02419 0.03288 0.03673 0.03949 Eigenvalues --- 0.04114 0.04828 0.05370 0.05756 0.06010 Eigenvalues --- 0.06282 0.06920 0.06994 0.07226 0.07530 Eigenvalues --- 0.07687 0.09415 0.09961 0.12078 0.14520 Eigenvalues --- 0.17382 0.18651 0.26531 0.28186 0.33611 Eigenvalues --- 0.35360 0.35522 0.35548 0.35835 0.36069 Eigenvalues --- 0.36079 0.36240 0.36271 0.37619 0.39954 Eigenvalues --- 0.44227 0.470341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56107 -0.56029 -0.23674 0.23384 0.23306 R4 D24 D1 D6 D2 1 -0.23071 -0.10397 0.10374 0.10278 0.10174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06012 0.23306 0.00154 -0.20741 2 R2 0.00432 -0.00156 0.00131 0.00283 3 R3 0.00347 -0.00291 -0.00112 0.00996 4 R4 -0.06108 -0.23071 0.00091 0.01519 5 R5 0.00002 -0.00075 -0.00053 0.01764 6 R6 0.58152 0.56107 -0.00042 0.02004 7 R7 -0.00426 0.00170 0.00038 0.02419 8 R8 -0.00341 0.00352 0.00088 0.03288 9 R9 -0.05898 -0.23674 -0.00054 0.03673 10 R10 -0.00341 0.00328 0.00190 0.03949 11 R11 -0.00426 0.00212 -0.00151 0.04114 12 R12 0.06031 0.23384 -0.00045 0.04828 13 R13 0.00002 -0.00240 -0.00074 0.05370 14 R14 0.00347 -0.00328 -0.00033 0.05756 15 R15 0.00432 -0.00243 -0.00130 0.06010 16 R16 -0.58061 -0.56029 0.00044 0.06282 17 A1 -0.04761 -0.04200 -0.00048 0.06920 18 A2 -0.02063 -0.03840 0.00105 0.06994 19 A3 -0.02000 0.00612 0.00094 0.07226 20 A4 0.00467 0.00527 0.00070 0.07530 21 A5 -0.01228 -0.01435 -0.00210 0.07687 22 A6 0.00773 0.00914 -0.00090 0.09415 23 A7 -0.10921 -0.08432 -0.00078 0.09961 24 A8 0.04406 0.04415 -0.00121 0.12078 25 A9 0.01953 0.02801 0.00122 0.14520 26 A10 -0.04576 -0.02017 -0.00051 0.17382 27 A11 -0.00557 -0.02420 0.00095 0.18651 28 A12 0.01704 -0.00868 0.00156 0.26531 29 A13 -0.10891 -0.09455 0.00189 0.28186 30 A14 -0.00986 -0.02152 -0.00087 0.33611 31 A15 -0.04463 -0.00560 0.00014 0.35360 32 A16 0.02043 0.03562 -0.00064 0.35522 33 A17 0.04894 0.03726 0.00008 0.35548 34 A18 0.02042 -0.00667 0.00004 0.35835 35 A19 -0.00463 -0.00226 -0.00026 0.36069 36 A20 0.01299 -0.00005 -0.00010 0.36079 37 A21 -0.00826 -0.00030 -0.00053 0.36240 38 A22 -0.02181 -0.03511 0.00023 0.36271 39 A23 -0.04634 -0.02670 -0.00145 0.37619 40 A24 -0.01903 -0.00105 -0.00101 0.39954 41 A25 0.10928 0.08218 -0.00111 0.44227 42 A26 0.04668 0.01650 0.00031 0.47034 43 A27 0.00738 0.04136 0.000001000.00000 44 A28 0.10776 0.09304 0.000001000.00000 45 A29 0.01062 0.02974 0.000001000.00000 46 A30 0.04332 -0.00587 0.000001000.00000 47 D1 0.16481 0.10374 0.000001000.00000 48 D2 0.16293 0.10174 0.000001000.00000 49 D3 -0.01320 -0.03903 0.000001000.00000 50 D4 -0.01508 -0.04103 0.000001000.00000 51 D5 0.05578 0.04173 0.000001000.00000 52 D6 0.16515 0.10278 0.000001000.00000 53 D7 -0.01447 -0.03229 0.000001000.00000 54 D8 0.05347 0.03881 0.000001000.00000 55 D9 0.16284 0.09986 0.000001000.00000 56 D10 -0.01678 -0.03521 0.000001000.00000 57 D11 0.00282 -0.00112 0.000001000.00000 58 D12 0.00148 0.01254 0.000001000.00000 59 D13 0.01350 -0.00051 0.000001000.00000 60 D14 -0.01077 0.00591 0.000001000.00000 61 D15 -0.01212 0.01957 0.000001000.00000 62 D16 -0.00010 0.00652 0.000001000.00000 63 D17 0.00114 -0.01012 0.000001000.00000 64 D18 -0.00020 0.00354 0.000001000.00000 65 D19 0.01182 -0.00951 0.000001000.00000 66 D20 -0.05382 -0.04709 0.000001000.00000 67 D21 -0.05250 -0.03902 0.000001000.00000 68 D22 0.01276 0.01996 0.000001000.00000 69 D23 0.01409 0.02803 0.000001000.00000 70 D24 -0.16435 -0.10397 0.000001000.00000 71 D25 -0.16302 -0.09591 0.000001000.00000 72 D26 0.01108 0.03280 0.000001000.00000 73 D27 -0.16677 -0.09169 0.000001000.00000 74 D28 0.01404 0.02473 0.000001000.00000 75 D29 -0.16381 -0.09976 0.000001000.00000 76 D30 0.05427 0.04641 0.000001000.00000 77 D31 0.05239 0.04441 0.000001000.00000 78 D32 -0.00477 -0.00990 0.000001000.00000 79 D33 -0.00262 0.00277 0.000001000.00000 80 D34 0.00957 -0.00240 0.000001000.00000 81 D35 -0.01347 -0.00206 0.000001000.00000 82 D36 -0.01132 0.01060 0.000001000.00000 83 D37 0.00086 0.00544 0.000001000.00000 84 D38 -0.00188 -0.02076 0.000001000.00000 85 D39 0.00027 -0.00809 0.000001000.00000 86 D40 0.01246 -0.01326 0.000001000.00000 87 D41 -0.05689 -0.04471 0.000001000.00000 88 D42 -0.05393 -0.05278 0.000001000.00000 RFO step: Lambda0=1.146169886D-05 Lambda=-1.03101550D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04353222 RMS(Int)= 0.00095515 Iteration 2 RMS(Cart)= 0.00115080 RMS(Int)= 0.00022304 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61003 0.00101 0.00000 0.00041 0.00041 2.61044 R2 2.02984 0.00004 0.00000 -0.00031 -0.00031 2.02953 R3 2.03010 0.00022 0.00000 -0.00010 -0.00010 2.03000 R4 2.61153 -0.00014 0.00000 0.00058 0.00051 2.61204 R5 2.03695 -0.00109 0.00000 -0.00254 -0.00254 2.03440 R6 4.02165 0.00110 0.00000 0.01006 0.00998 4.03163 R7 2.03030 0.00016 0.00000 -0.00063 -0.00063 2.02967 R8 2.02880 -0.00005 0.00000 0.00116 0.00116 2.02996 R9 2.61621 -0.00233 0.00000 -0.00554 -0.00550 2.61070 R10 2.03218 -0.00046 0.00000 -0.00196 -0.00196 2.03022 R11 2.02946 -0.00004 0.00000 -0.00006 -0.00006 2.02940 R12 2.61195 0.00163 0.00000 -0.00021 -0.00017 2.61178 R13 2.03372 -0.00024 0.00000 0.00042 0.00042 2.03413 R14 2.02908 0.00055 0.00000 0.00092 0.00092 2.03001 R15 2.02934 0.00013 0.00000 0.00015 0.00015 2.02949 R16 4.01365 0.00013 0.00000 0.01990 0.01998 4.03363 A1 2.08065 0.00024 0.00000 0.00752 0.00750 2.08815 A2 2.07015 0.00053 0.00000 0.00600 0.00594 2.07609 A3 2.00255 -0.00022 0.00000 -0.00124 -0.00140 2.00115 A4 2.13006 0.00138 0.00000 -0.00672 -0.00712 2.12294 A5 2.04843 -0.00105 0.00000 0.00176 0.00191 2.05035 A6 2.04099 -0.00029 0.00000 0.00947 0.00957 2.05056 A7 1.80966 -0.00069 0.00000 -0.00191 -0.00289 1.80677 A8 2.06857 0.00034 0.00000 0.01595 0.01607 2.08464 A9 2.10966 -0.00136 0.00000 -0.03202 -0.03198 2.07768 A10 1.76375 0.00086 0.00000 -0.00015 0.00026 1.76401 A11 1.57438 0.00113 0.00000 0.02138 0.02177 1.59615 A12 1.99449 0.00040 0.00000 0.00592 0.00574 2.00023 A13 1.80604 0.00015 0.00000 -0.00063 -0.00147 1.80458 A14 1.61361 -0.00062 0.00000 -0.01588 -0.01559 1.59802 A15 1.77243 -0.00101 0.00000 -0.01046 -0.01011 1.76232 A16 2.04836 0.00046 0.00000 0.02218 0.02215 2.07051 A17 2.09522 0.00068 0.00000 -0.00421 -0.00417 2.09106 A18 2.00532 -0.00038 0.00000 -0.00324 -0.00354 2.00178 A19 2.10134 0.00135 0.00000 0.01708 0.01670 2.11804 A20 2.05735 -0.00009 0.00000 -0.00391 -0.00376 2.05359 A21 2.06806 -0.00130 0.00000 -0.01411 -0.01394 2.05413 A22 2.06334 0.00044 0.00000 0.00856 0.00858 2.07192 A23 2.09543 -0.00048 0.00000 -0.00730 -0.00731 2.08812 A24 1.99663 0.00007 0.00000 0.00508 0.00506 2.00168 A25 1.80095 -0.00017 0.00000 0.00325 0.00274 1.80369 A26 1.75758 0.00014 0.00000 0.00277 0.00310 1.76068 A27 1.62769 -0.00104 0.00000 -0.03081 -0.03078 1.59690 A28 1.81982 -0.00047 0.00000 -0.01234 -0.01285 1.80697 A29 1.58650 0.00001 0.00000 0.00773 0.00781 1.59431 A30 1.77154 0.00048 0.00000 -0.00493 -0.00476 1.76677 D1 3.08035 -0.00018 0.00000 -0.00728 -0.00756 3.07279 D2 0.32634 -0.00019 0.00000 -0.02260 -0.02266 0.30368 D3 -0.61389 0.00081 0.00000 0.01627 0.01619 -0.59770 D4 2.91528 0.00079 0.00000 0.00095 0.00109 2.91637 D5 -1.07224 0.00009 0.00000 -0.04614 -0.04595 -1.11819 D6 -3.00804 -0.00066 0.00000 -0.05214 -0.05188 -3.05992 D7 0.64901 0.00057 0.00000 -0.03223 -0.03233 0.61667 D8 1.68333 -0.00005 0.00000 -0.03248 -0.03245 1.65088 D9 -0.25247 -0.00081 0.00000 -0.03848 -0.03838 -0.29085 D10 -2.87860 0.00042 0.00000 -0.01856 -0.01884 -2.89744 D11 -0.10100 0.00013 0.00000 0.07850 0.07853 -0.02247 D12 1.97425 0.00045 0.00000 0.09682 0.09680 2.07105 D13 -2.28383 -0.00024 0.00000 0.08800 0.08808 -2.19575 D14 2.05012 0.00059 0.00000 0.09526 0.09522 2.14534 D15 -2.15781 0.00091 0.00000 0.11358 0.11348 -2.04433 D16 -0.13271 0.00022 0.00000 0.10476 0.10476 -0.02795 D17 -2.22926 0.00133 0.00000 0.10594 0.10597 -2.12328 D18 -0.15400 0.00165 0.00000 0.12427 0.12424 -0.02977 D19 1.87109 0.00095 0.00000 0.11544 0.11552 1.98661 D20 1.17001 -0.00011 0.00000 -0.02873 -0.02893 1.14108 D21 -1.61181 0.00027 0.00000 -0.02281 -0.02286 -1.63467 D22 -0.57528 0.00039 0.00000 -0.01714 -0.01704 -0.59232 D23 2.92610 0.00077 0.00000 -0.01122 -0.01098 2.91512 D24 3.12688 -0.00093 0.00000 -0.04441 -0.04466 3.08222 D25 0.34507 -0.00056 0.00000 -0.03849 -0.03859 0.30648 D26 0.63514 -0.00017 0.00000 -0.02749 -0.02744 0.60770 D27 -3.05702 -0.00008 0.00000 -0.01332 -0.01315 -3.07018 D28 -2.86840 -0.00030 0.00000 -0.03133 -0.03145 -2.89985 D29 -0.27738 -0.00021 0.00000 -0.01716 -0.01716 -0.29454 D30 1.15248 -0.00035 0.00000 -0.01637 -0.01679 1.13569 D31 -1.60154 -0.00036 0.00000 -0.03169 -0.03188 -1.63342 D32 -0.06739 0.00024 0.00000 0.05176 0.05165 -0.01573 D33 -2.15253 -0.00015 0.00000 0.04250 0.04249 -2.11004 D34 2.12113 -0.00028 0.00000 0.03604 0.03605 2.15717 D35 -2.22585 -0.00001 0.00000 0.04114 0.04107 -2.18478 D36 1.97219 -0.00040 0.00000 0.03187 0.03190 2.00409 D37 -0.03734 -0.00053 0.00000 0.02542 0.02546 -0.01188 D38 2.03392 0.00044 0.00000 0.04931 0.04921 2.08313 D39 -0.05123 0.00005 0.00000 0.04004 0.04005 -0.01118 D40 -2.06076 -0.00008 0.00000 0.03359 0.03360 -2.02715 D41 -1.09115 -0.00006 0.00000 -0.03237 -0.03204 -1.12319 D42 1.68850 -0.00019 0.00000 -0.03621 -0.03605 1.65245 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.149647 0.001800 NO RMS Displacement 0.043567 0.001200 NO Predicted change in Energy=-5.810249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621972 2.712281 -0.071937 2 6 0 1.376134 1.556164 -0.125470 3 6 0 0.842077 0.362220 -0.572504 4 6 0 -0.667945 -0.079302 0.868497 5 6 0 -0.569002 0.966053 1.766301 6 6 0 -0.863389 2.264094 1.393991 7 1 0 1.049901 3.607024 0.340064 8 1 0 2.253404 1.506140 0.496524 9 1 0 0.052873 0.823099 2.633197 10 1 0 -1.651448 2.431018 0.683303 11 1 0 -0.714099 3.064387 2.094446 12 1 0 -0.128506 2.878791 -0.822287 13 1 0 1.436514 -0.531268 -0.528688 14 1 0 0.118254 0.379385 -1.366048 15 1 0 -1.436010 -0.042561 0.118201 16 1 0 -0.380862 -1.069681 1.168529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381388 0.000000 3 C 2.412841 1.382230 0.000000 4 C 3.215780 2.800175 2.133446 0.000000 5 C 2.801223 2.776794 2.797457 1.381525 0.000000 6 C 2.134506 2.797390 3.223793 2.409533 1.382096 7 H 1.073980 2.128186 3.377088 4.101127 3.410239 8 H 2.107010 1.076560 2.107894 3.344588 3.141656 9 H 3.348228 3.146212 3.333432 2.109045 1.076416 10 H 2.412040 3.253573 3.474858 2.702459 2.119126 11 H 2.569490 3.401740 4.103170 3.374591 2.128787 12 H 1.074230 2.121047 2.708792 3.449647 3.248599 13 H 3.375309 2.126877 1.074056 2.566154 3.395739 14 H 2.714933 2.122759 1.074210 2.412819 3.260079 15 H 3.443922 3.243987 2.414663 1.074345 2.117838 16 H 4.104592 3.414167 2.564589 1.073912 2.130010 6 7 8 9 10 6 C 0.000000 7 H 2.564158 0.000000 8 H 3.330817 2.426234 0.000000 9 H 2.109889 3.742027 3.142333 0.000000 10 H 1.074233 2.966158 4.017232 3.048310 0.000000 11 H 1.073961 2.546371 3.713160 2.429376 1.808619 12 H 2.414497 1.808322 3.049087 4.024816 2.187843 13 H 4.098817 4.246135 2.422685 3.707599 4.447423 14 H 3.483328 3.767817 3.049200 4.024316 3.397188 15 H 2.697442 4.421363 4.019126 3.048170 2.546438 16 H 3.376052 4.960344 3.745104 2.432282 3.755626 11 12 13 14 15 11 H 0.000000 12 H 2.980721 0.000000 13 H 4.943147 3.763508 0.000000 14 H 4.458370 2.569747 1.807836 0.000000 15 H 3.752309 3.335923 2.984743 2.190153 0.000000 16 H 4.249575 4.429161 2.544266 2.961924 1.808729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059002 1.211058 0.187139 2 6 0 -1.388788 0.011662 -0.413629 3 6 0 -1.075060 -1.201664 0.169441 4 6 0 1.058292 -1.209336 0.187987 5 6 0 1.387906 -0.011647 -0.416585 6 6 0 1.075408 1.200071 0.170163 7 1 0 -1.261026 2.134092 -0.323378 8 1 0 -1.569989 0.020942 -1.474790 9 1 0 1.572060 -0.021213 -1.477088 10 1 0 1.109594 1.279023 1.240946 11 1 0 1.285080 2.113731 -0.353911 12 1 0 -1.078174 1.278297 1.259091 13 1 0 -1.279944 -2.111819 -0.362761 14 1 0 -1.111911 -1.291152 1.239283 15 1 0 1.078007 -1.267144 1.260595 16 1 0 1.263763 -2.135613 -0.315082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381610 3.7698631 2.3863521 Standard basis: 3-21G (6D, 7F) There are 74 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 228.9781029978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602769778 A.U. after 12 cycles Convg = 0.6448D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000600405 0.000220074 0.000186580 2 6 -0.000131271 0.000094897 -0.000889633 3 6 0.000603760 -0.000227956 0.000190246 4 6 0.000118481 -0.000139374 0.000260496 5 6 -0.001236523 0.000315229 0.000071112 6 6 -0.000111131 -0.000496401 0.000724936 7 1 0.000104861 0.000018941 -0.000148321 8 1 -0.000372048 -0.000063318 0.000178397 9 1 0.000253233 0.000122598 -0.000377459 10 1 0.000078569 0.000130541 -0.000041161 11 1 -0.000052228 0.000006412 0.000023858 12 1 0.000126642 -0.000135975 -0.000140781 13 1 0.000089258 0.000026347 -0.000347458 14 1 -0.000113991 0.000293548 0.000144906 15 1 -0.000014387 -0.000212635 0.000038163 16 1 0.000056371 0.000047072 0.000126119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236523 RMS 0.000324766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729273 RMS 0.000171163 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20865 0.00259 0.01245 0.01603 0.01905 Eigenvalues --- 0.01961 0.02579 0.03369 0.03860 0.04048 Eigenvalues --- 0.04100 0.04623 0.05416 0.05761 0.06079 Eigenvalues --- 0.06309 0.06773 0.06987 0.07217 0.07504 Eigenvalues --- 0.07749 0.09432 0.09915 0.12100 0.14035 Eigenvalues --- 0.17348 0.17781 0.22818 0.28216 0.33629 Eigenvalues --- 0.35360 0.35522 0.35549 0.35835 0.36069 Eigenvalues --- 0.36079 0.36240 0.36269 0.36874 0.39965 Eigenvalues --- 0.44308 0.464121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57177 -0.54619 -0.23664 0.23604 -0.23241 R4 D24 D9 D1 D29 1 0.22965 0.10501 -0.10447 -0.10368 0.10313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06010 -0.23241 0.00026 -0.20865 2 R2 0.00429 0.00153 0.00038 0.00259 3 R3 0.00344 0.00295 0.00003 0.01245 4 R4 -0.06036 0.22965 0.00020 0.01603 5 R5 0.00000 0.00021 0.00016 0.01905 6 R6 0.58093 -0.54619 -0.00013 0.01961 7 R7 -0.00430 -0.00166 -0.00006 0.02579 8 R8 -0.00345 -0.00333 -0.00004 0.03369 9 R9 -0.05992 0.23604 -0.00020 0.03860 10 R10 -0.00345 -0.00328 -0.00021 0.04048 11 R11 -0.00430 -0.00214 -0.00018 0.04100 12 R12 0.06015 -0.23664 0.00018 0.04623 13 R13 0.00000 0.00130 -0.00010 0.05416 14 R14 0.00344 0.00286 0.00000 0.05761 15 R15 0.00429 0.00230 -0.00006 0.06079 16 R16 -0.58110 0.57177 0.00007 0.06309 17 A1 -0.04602 0.03995 0.00017 0.06773 18 A2 -0.01933 0.03540 0.00007 0.06987 19 A3 -0.01837 -0.00623 -0.00001 0.07217 20 A4 0.00108 0.00219 0.00015 0.07504 21 A5 -0.01087 0.01008 -0.00012 0.07749 22 A6 0.00978 -0.01372 -0.00012 0.09432 23 A7 -0.10892 0.08639 0.00000 0.09915 24 A8 0.04589 -0.04672 -0.00001 0.12100 25 A9 0.02027 -0.02986 0.00050 0.14035 26 A10 -0.04501 0.02423 0.00008 0.17348 27 A11 -0.00805 0.02278 0.00039 0.17781 28 A12 0.01858 0.00810 0.00111 0.22818 29 A13 -0.10874 0.09229 -0.00011 0.28216 30 A14 -0.00853 0.01829 0.00001 0.33629 31 A15 -0.04471 0.00602 0.00000 0.35360 32 A16 0.01963 -0.03194 -0.00002 0.35522 33 A17 0.04623 -0.03680 0.00000 0.35549 34 A18 0.01862 0.00847 0.00009 0.35835 35 A19 -0.00110 0.00371 0.00000 0.36069 36 A20 0.01100 -0.00056 -0.00003 0.36079 37 A21 -0.00993 0.00004 0.00000 0.36240 38 A22 -0.02025 0.03800 -0.00001 0.36269 39 A23 -0.04611 0.02832 -0.00048 0.36874 40 A24 -0.01871 0.00152 0.00001 0.39965 41 A25 0.10902 -0.07837 0.00008 0.44308 42 A26 0.04503 -0.01096 -0.00037 0.46412 43 A27 0.00778 -0.04746 0.000001000.00000 44 A28 0.10884 -0.09748 0.000001000.00000 45 A29 0.00864 -0.03493 0.000001000.00000 46 A30 0.04459 0.00286 0.000001000.00000 47 D1 0.16537 -0.10368 0.000001000.00000 48 D2 0.16345 -0.09647 0.000001000.00000 49 D3 -0.01347 0.03769 0.000001000.00000 50 D4 -0.01540 0.04491 0.000001000.00000 51 D5 0.05544 -0.03387 0.000001000.00000 52 D6 0.16565 -0.10209 0.000001000.00000 53 D7 -0.01299 0.03533 0.000001000.00000 54 D8 0.05317 -0.03625 0.000001000.00000 55 D9 0.16338 -0.10447 0.000001000.00000 56 D10 -0.01525 0.03295 0.000001000.00000 57 D11 0.00060 0.00039 0.000001000.00000 58 D12 0.00023 -0.01201 0.000001000.00000 59 D13 0.01190 0.00159 0.000001000.00000 60 D14 -0.01141 -0.00635 0.000001000.00000 61 D15 -0.01178 -0.01874 0.000001000.00000 62 D16 -0.00011 -0.00514 0.000001000.00000 63 D17 0.00037 0.01011 0.000001000.00000 64 D18 0.00000 -0.00228 0.000001000.00000 65 D19 0.01167 0.01132 0.000001000.00000 66 D20 -0.05506 0.04984 0.000001000.00000 67 D21 -0.05302 0.04006 0.000001000.00000 68 D22 0.01297 -0.01596 0.000001000.00000 69 D23 0.01501 -0.02573 0.000001000.00000 70 D24 -0.16563 0.10501 0.000001000.00000 71 D25 -0.16359 0.09524 0.000001000.00000 72 D26 0.01284 -0.04490 0.000001000.00000 73 D27 -0.16560 0.09347 0.000001000.00000 74 D28 0.01500 -0.03524 0.000001000.00000 75 D29 -0.16343 0.10313 0.000001000.00000 76 D30 0.05474 -0.05403 0.000001000.00000 77 D31 0.05281 -0.04681 0.000001000.00000 78 D32 -0.00101 0.00864 0.000001000.00000 79 D33 -0.00051 -0.00458 0.000001000.00000 80 D34 0.01132 0.00159 0.000001000.00000 81 D35 -0.01216 0.00015 0.000001000.00000 82 D36 -0.01166 -0.01307 0.000001000.00000 83 D37 0.00017 -0.00691 0.000001000.00000 84 D38 -0.00051 0.01855 0.000001000.00000 85 D39 0.00000 0.00533 0.000001000.00000 86 D40 0.01182 0.01149 0.000001000.00000 87 D41 -0.05531 0.04183 0.000001000.00000 88 D42 -0.05315 0.05149 0.000001000.00000 RFO step: Lambda0=3.203421469D-07 Lambda=-7.38624644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01842205 RMS(Int)= 0.00014241 Iteration 2 RMS(Cart)= 0.00017790 RMS(Int)= 0.00003849 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 -0.00020 0.00000 0.00046 0.00046 2.61090 R2 2.02953 0.00000 0.00000 -0.00012 -0.00012 2.02941 R3 2.03000 -0.00001 0.00000 -0.00006 -0.00006 2.02994 R4 2.61204 -0.00020 0.00000 -0.00268 -0.00268 2.60936 R5 2.03440 -0.00020 0.00000 -0.00051 -0.00051 2.03389 R6 4.03163 0.00052 0.00000 0.00934 0.00933 4.04096 R7 2.02967 0.00001 0.00000 -0.00026 -0.00026 2.02942 R8 2.02996 -0.00003 0.00000 0.00002 0.00002 2.02998 R9 2.61070 0.00008 0.00000 0.00131 0.00131 2.61201 R10 2.03022 -0.00002 0.00000 -0.00011 -0.00011 2.03011 R11 2.02940 0.00001 0.00000 0.00005 0.00005 2.02945 R12 2.61178 -0.00034 0.00000 -0.00240 -0.00239 2.60939 R13 2.03413 -0.00017 0.00000 -0.00014 -0.00014 2.03399 R14 2.03001 -0.00001 0.00000 -0.00003 -0.00003 2.02997 R15 2.02949 0.00001 0.00000 -0.00012 -0.00012 2.02937 R16 4.03363 0.00073 0.00000 0.00835 0.00835 4.04198 A1 2.08815 0.00000 0.00000 -0.00103 -0.00101 2.08714 A2 2.07609 -0.00015 0.00000 -0.00198 -0.00197 2.07412 A3 2.00115 0.00005 0.00000 0.00050 0.00049 2.00163 A4 2.12294 0.00048 0.00000 0.00108 0.00101 2.12395 A5 2.05035 -0.00024 0.00000 -0.00055 -0.00052 2.04982 A6 2.05056 -0.00027 0.00000 -0.00154 -0.00152 2.04904 A7 1.80677 -0.00009 0.00000 -0.00291 -0.00305 1.80371 A8 2.08464 -0.00004 0.00000 0.00376 0.00378 2.08843 A9 2.07768 -0.00005 0.00000 -0.00220 -0.00220 2.07549 A10 1.76401 0.00024 0.00000 -0.00029 -0.00021 1.76379 A11 1.59615 -0.00006 0.00000 -0.00222 -0.00219 1.59396 A12 2.00023 0.00005 0.00000 0.00108 0.00107 2.00130 A13 1.80458 0.00001 0.00000 0.00038 0.00024 1.80481 A14 1.59802 0.00002 0.00000 0.00070 0.00074 1.59876 A15 1.76232 0.00004 0.00000 0.00160 0.00166 1.76398 A16 2.07051 -0.00002 0.00000 0.00196 0.00197 2.07248 A17 2.09106 0.00000 0.00000 -0.00300 -0.00298 2.08808 A18 2.00178 -0.00002 0.00000 -0.00018 -0.00019 2.00159 A19 2.11804 0.00047 0.00000 0.00393 0.00386 2.12190 A20 2.05359 -0.00024 0.00000 -0.00318 -0.00316 2.05043 A21 2.05413 -0.00029 0.00000 -0.00261 -0.00258 2.05155 A22 2.07192 0.00010 0.00000 0.00075 0.00076 2.07268 A23 2.08812 -0.00001 0.00000 0.00205 0.00205 2.09017 A24 2.00168 -0.00005 0.00000 0.00018 0.00017 2.00185 A25 1.80369 -0.00001 0.00000 0.00155 0.00142 1.80511 A26 1.76068 0.00015 0.00000 0.00371 0.00378 1.76445 A27 1.59690 0.00007 0.00000 -0.00037 -0.00035 1.59656 A28 1.80697 -0.00011 0.00000 -0.00376 -0.00387 1.80310 A29 1.59431 -0.00006 0.00000 0.00045 0.00047 1.59478 A30 1.76677 0.00010 0.00000 -0.00240 -0.00233 1.76444 D1 3.07279 0.00003 0.00000 -0.00498 -0.00503 3.06777 D2 0.30368 0.00018 0.00000 -0.00158 -0.00160 0.30208 D3 -0.59770 -0.00018 0.00000 -0.01003 -0.01003 -0.60773 D4 2.91637 -0.00002 0.00000 -0.00663 -0.00660 2.90977 D5 -1.11819 0.00012 0.00000 -0.01553 -0.01549 -1.13368 D6 -3.05992 -0.00010 0.00000 -0.01494 -0.01489 -3.07481 D7 0.61667 -0.00001 0.00000 -0.02066 -0.02066 0.59602 D8 1.65088 -0.00002 0.00000 -0.01872 -0.01872 1.63216 D9 -0.29085 -0.00025 0.00000 -0.01813 -0.01812 -0.30896 D10 -2.89744 -0.00016 0.00000 -0.02386 -0.02389 -2.92133 D11 -0.02247 0.00009 0.00000 0.03007 0.03007 0.00760 D12 2.07105 0.00008 0.00000 0.03238 0.03238 2.10343 D13 -2.19575 0.00007 0.00000 0.03255 0.03256 -2.16320 D14 2.14534 0.00011 0.00000 0.03294 0.03294 2.17827 D15 -2.04433 0.00010 0.00000 0.03525 0.03525 -2.00908 D16 -0.02795 0.00009 0.00000 0.03542 0.03542 0.00747 D17 -2.12328 0.00018 0.00000 0.03351 0.03351 -2.08978 D18 -0.02977 0.00017 0.00000 0.03582 0.03582 0.00605 D19 1.98661 0.00016 0.00000 0.03599 0.03599 2.02261 D20 1.14108 -0.00018 0.00000 -0.01250 -0.01254 1.12854 D21 -1.63467 0.00009 0.00000 -0.00623 -0.00623 -1.64090 D22 -0.59232 -0.00020 0.00000 -0.01421 -0.01421 -0.60652 D23 2.91512 0.00007 0.00000 -0.00794 -0.00791 2.90722 D24 3.08222 -0.00012 0.00000 -0.01167 -0.01172 3.07051 D25 0.30648 0.00015 0.00000 -0.00540 -0.00541 0.30106 D26 0.60770 0.00006 0.00000 -0.01493 -0.01493 0.59277 D27 -3.07018 0.00013 0.00000 -0.00882 -0.00877 -3.07895 D28 -2.89985 -0.00019 0.00000 -0.02132 -0.02135 -2.92120 D29 -0.29454 -0.00012 0.00000 -0.01521 -0.01519 -0.30973 D30 1.13569 -0.00015 0.00000 -0.01020 -0.01024 1.12545 D31 -1.63342 0.00000 0.00000 -0.00680 -0.00681 -1.64024 D32 -0.01573 0.00009 0.00000 0.02653 0.02654 0.01080 D33 -2.11004 0.00002 0.00000 0.02624 0.02625 -2.08379 D34 2.15717 0.00007 0.00000 0.02624 0.02625 2.18342 D35 -2.18478 0.00003 0.00000 0.02550 0.02550 -2.15928 D36 2.00409 -0.00004 0.00000 0.02521 0.02521 2.02931 D37 -0.01188 0.00002 0.00000 0.02521 0.02521 0.01333 D38 2.08313 -0.00005 0.00000 0.02463 0.02462 2.10775 D39 -0.01118 -0.00011 0.00000 0.02433 0.02433 0.01315 D40 -2.02715 -0.00006 0.00000 0.02433 0.02433 -2.00282 D41 -1.12319 0.00017 0.00000 -0.01349 -0.01344 -1.13662 D42 1.65245 -0.00009 0.00000 -0.01988 -0.01986 1.63259 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.056962 0.001800 NO RMS Displacement 0.018432 0.001200 NO Predicted change in Energy=-3.766838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633067 2.714718 -0.063341 2 6 0 1.376969 1.552125 -0.125692 3 6 0 0.834257 0.367211 -0.581855 4 6 0 -0.660898 -0.085328 0.878423 5 6 0 -0.571797 0.970368 1.766169 6 6 0 -0.874201 2.262753 1.385406 7 1 0 1.068079 3.600431 0.360425 8 1 0 2.251232 1.488502 0.498818 9 1 0 0.054952 0.840142 2.631467 10 1 0 -1.652893 2.419634 0.662242 11 1 0 -0.739678 3.068945 2.081977 12 1 0 -0.108469 2.896503 -0.818971 13 1 0 1.423079 -0.530600 -0.558831 14 1 0 0.097263 0.400072 -1.362695 15 1 0 -1.435362 -0.070439 0.134060 16 1 0 -0.355734 -1.067192 1.188518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381630 0.000000 3 C 2.412494 1.380813 0.000000 4 C 3.225140 2.800430 2.138386 0.000000 5 C 2.800279 2.777638 2.802499 1.382218 0.000000 6 C 2.138924 2.802887 3.222114 2.411642 1.380829 7 H 1.073918 2.127740 3.375837 4.103962 3.403313 8 H 2.106677 1.076288 2.105461 3.331899 3.137537 9 H 3.333204 3.139519 3.340122 2.107630 1.076343 10 H 2.416434 3.248611 3.456318 2.702892 2.118442 11 H 2.571438 3.413904 4.107632 3.377009 2.128837 12 H 1.074197 2.120027 2.709663 3.475290 3.256934 13 H 3.376644 2.127788 1.073921 2.570395 3.411460 14 H 2.707950 2.120153 1.074222 2.415167 3.250026 15 H 3.474833 3.257206 2.419761 1.074287 2.119623 16 H 4.104598 3.404443 2.570566 1.073937 2.128853 6 7 8 9 10 6 C 0.000000 7 H 2.571462 0.000000 8 H 3.339735 2.424716 0.000000 9 H 2.107087 3.715273 3.129251 0.000000 10 H 1.074215 2.981453 4.016952 3.047848 0.000000 11 H 1.073897 2.552293 3.734934 2.429185 1.808650 12 H 2.418111 1.808523 3.047495 4.020056 2.192405 13 H 4.106138 4.246937 2.425126 3.732119 4.433566 14 H 3.459101 3.762170 3.047867 4.018555 3.352916 15 H 2.706391 4.449016 4.019244 3.047497 2.554752 16 H 3.375812 4.949716 3.715311 2.426662 3.757332 11 12 13 14 15 11 H 0.000000 12 H 2.973829 0.000000 13 H 4.960656 3.762758 0.000000 14 H 4.437242 2.563226 1.808352 0.000000 15 H 3.759533 3.386983 2.977000 2.193307 0.000000 16 H 4.248919 4.449947 2.550556 2.977710 1.808589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070477 -1.206332 0.174167 2 6 0 1.389227 0.002750 -0.413559 3 6 0 1.068101 1.206146 0.182560 4 6 0 -1.070269 1.205873 0.174470 5 6 0 -1.388404 -0.003026 -0.415344 6 6 0 -1.068429 -1.205753 0.182779 7 1 0 1.274795 -2.120967 -0.350234 8 1 0 1.564594 0.007210 -1.475455 9 1 0 -1.564626 -0.006497 -1.477158 10 1 0 -1.089897 -1.271671 1.254755 11 1 0 -1.277391 -2.127160 -0.327711 12 1 0 1.102437 -1.286348 1.244903 13 1 0 1.275910 2.125928 -0.331369 14 1 0 1.088913 1.276826 1.254252 15 1 0 -1.104367 1.283024 1.245440 16 1 0 -1.274590 2.121711 -0.347866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364810 3.7625162 2.3825248 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8932920409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602793364 A.U. after 13 cycles Convg = 0.6604D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386723 -0.000008978 -0.000184791 2 6 0.000086323 0.000614274 0.000174025 3 6 -0.000441033 -0.000615582 -0.000128837 4 6 0.000019291 0.000301330 0.000528626 5 6 -0.000211877 -0.000832838 -0.000121854 6 6 -0.000135127 0.000202657 -0.000075998 7 1 0.000002490 0.000060742 -0.000052413 8 1 0.000119219 0.000056211 -0.000027334 9 1 -0.000000157 0.000083544 -0.000002200 10 1 -0.000151069 0.000097726 0.000097005 11 1 0.000178418 -0.000019536 -0.000009943 12 1 -0.000170452 -0.000012826 0.000101800 13 1 -0.000009897 -0.000022703 0.000062312 14 1 0.000164949 0.000126290 -0.000194747 15 1 0.000216084 -0.000027246 -0.000226510 16 1 -0.000053884 -0.000003064 0.000060858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832838 RMS 0.000237791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000610827 RMS 0.000121322 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20881 0.00297 0.01202 0.01567 0.01657 Eigenvalues --- 0.01945 0.02526 0.03401 0.03977 0.04028 Eigenvalues --- 0.04128 0.04606 0.05412 0.05760 0.06110 Eigenvalues --- 0.06291 0.06782 0.06988 0.07217 0.07495 Eigenvalues --- 0.07752 0.09382 0.09922 0.12083 0.13528 Eigenvalues --- 0.16967 0.17564 0.21803 0.28226 0.33633 Eigenvalues --- 0.35360 0.35522 0.35549 0.35834 0.36069 Eigenvalues --- 0.36079 0.36241 0.36269 0.36747 0.39984 Eigenvalues --- 0.44312 0.463181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57256 -0.54531 -0.23662 0.23617 -0.23267 R4 D9 D6 D1 D24 1 0.22978 -0.10734 -0.10386 -0.10322 0.10284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06027 -0.23267 0.00008 -0.20881 2 R2 0.00429 0.00146 -0.00009 0.00297 3 R3 0.00344 0.00291 -0.00012 0.01202 4 R4 -0.06013 0.22978 0.00005 0.01567 5 R5 0.00000 0.00014 0.00011 0.01657 6 R6 0.58102 -0.54531 0.00001 0.01945 7 R7 -0.00429 -0.00172 0.00009 0.02526 8 R8 -0.00344 -0.00328 0.00036 0.03401 9 R9 -0.06015 0.23617 -0.00034 0.03977 10 R10 -0.00344 -0.00327 -0.00010 0.04028 11 R11 -0.00429 -0.00217 -0.00004 0.04128 12 R12 0.05999 -0.23662 -0.00027 0.04606 13 R13 0.00000 0.00151 -0.00006 0.05412 14 R14 0.00344 0.00284 -0.00004 0.05760 15 R15 0.00429 0.00233 0.00002 0.06110 16 R16 -0.58105 0.57256 0.00008 0.06291 17 A1 -0.04603 0.04097 0.00001 0.06782 18 A2 -0.02003 0.03584 0.00002 0.06988 19 A3 -0.01861 -0.00589 0.00015 0.07217 20 A4 -0.00059 0.00310 -0.00008 0.07495 21 A5 -0.01000 0.00948 -0.00010 0.07752 22 A6 0.01058 -0.01437 -0.00015 0.09382 23 A7 -0.10888 0.08628 0.00009 0.09922 24 A8 0.04611 -0.04633 -0.00013 0.12083 25 A9 0.01930 -0.03011 0.00016 0.13528 26 A10 -0.04496 0.02418 0.00030 0.16967 27 A11 -0.00799 0.02348 -0.00009 0.17564 28 A12 0.01836 0.00841 0.00013 0.21803 29 A13 -0.10893 0.09153 0.00007 0.28226 30 A14 -0.00840 0.01947 -0.00002 0.33633 31 A15 -0.04477 0.00394 0.00001 0.35360 32 A16 0.02029 -0.03186 -0.00003 0.35522 33 A17 0.04592 -0.03620 0.00003 0.35549 34 A18 0.01873 0.00837 -0.00005 0.35834 35 A19 0.00059 0.00238 0.00002 0.36069 36 A20 0.01009 0.00005 0.00002 0.36079 37 A21 -0.01068 0.00000 -0.00001 0.36241 38 A22 -0.01942 0.03772 0.00007 0.36269 39 A23 -0.04609 0.02733 0.00005 0.36747 40 A24 -0.01846 0.00166 -0.00031 0.39984 41 A25 0.10908 -0.07861 -0.00063 0.44312 42 A26 0.04488 -0.01205 0.00040 0.46318 43 A27 0.00812 -0.04839 0.000001000.00000 44 A28 0.10879 -0.09860 0.000001000.00000 45 A29 0.00833 -0.03396 0.000001000.00000 46 A30 0.04476 0.00390 0.000001000.00000 47 D1 0.16556 -0.10322 0.000001000.00000 48 D2 0.16340 -0.09486 0.000001000.00000 49 D3 -0.01308 0.03999 0.000001000.00000 50 D4 -0.01525 0.04835 0.000001000.00000 51 D5 0.05493 -0.03513 0.000001000.00000 52 D6 0.16551 -0.10386 0.000001000.00000 53 D7 -0.01327 0.03444 0.000001000.00000 54 D8 0.05288 -0.03861 0.000001000.00000 55 D9 0.16346 -0.10734 0.000001000.00000 56 D10 -0.01532 0.03096 0.000001000.00000 57 D11 -0.00036 0.00143 0.000001000.00000 58 D12 -0.00023 -0.01049 0.000001000.00000 59 D13 0.01149 0.00307 0.000001000.00000 60 D14 -0.01190 -0.00504 0.000001000.00000 61 D15 -0.01177 -0.01696 0.000001000.00000 62 D16 -0.00005 -0.00339 0.000001000.00000 63 D17 -0.00022 0.01180 0.000001000.00000 64 D18 -0.00009 -0.00012 0.000001000.00000 65 D19 0.01163 0.01345 0.000001000.00000 66 D20 -0.05521 0.05083 0.000001000.00000 67 D21 -0.05302 0.04353 0.000001000.00000 68 D22 0.01289 -0.01622 0.000001000.00000 69 D23 0.01508 -0.02351 0.000001000.00000 70 D24 -0.16568 0.10284 0.000001000.00000 71 D25 -0.16349 0.09554 0.000001000.00000 72 D26 0.01312 -0.04556 0.000001000.00000 73 D27 -0.16558 0.09263 0.000001000.00000 74 D28 0.01515 -0.03825 0.000001000.00000 75 D29 -0.16354 0.09994 0.000001000.00000 76 D30 0.05505 -0.05257 0.000001000.00000 77 D31 0.05288 -0.04421 0.000001000.00000 78 D32 0.00025 0.00698 0.000001000.00000 79 D33 0.00019 -0.00631 0.000001000.00000 80 D34 0.01185 -0.00072 0.000001000.00000 81 D35 -0.01164 -0.00163 0.000001000.00000 82 D36 -0.01170 -0.01493 0.000001000.00000 83 D37 -0.00004 -0.00933 0.000001000.00000 84 D38 0.00011 0.01700 0.000001000.00000 85 D39 0.00005 0.00370 0.000001000.00000 86 D40 0.01171 0.00930 0.000001000.00000 87 D41 -0.05497 0.04092 0.000001000.00000 88 D42 -0.05294 0.04823 0.000001000.00000 RFO step: Lambda0=3.401440304D-08 Lambda=-1.69830126D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447078 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00009 0.00000 -0.00025 -0.00025 2.61065 R2 2.02941 0.00003 0.00000 0.00007 0.00007 2.02948 R3 2.02994 0.00004 0.00000 0.00007 0.00007 2.03000 R4 2.60936 0.00061 0.00000 0.00176 0.00176 2.61112 R5 2.03389 0.00008 0.00000 0.00030 0.00030 2.03419 R6 4.04096 0.00010 0.00000 0.00298 0.00298 4.04395 R7 2.02942 0.00001 0.00000 0.00004 0.00004 2.02945 R8 2.02998 0.00003 0.00000 0.00014 0.00014 2.03012 R9 2.61201 -0.00038 0.00000 -0.00172 -0.00172 2.61030 R10 2.03011 0.00000 0.00000 -0.00016 -0.00016 2.02995 R11 2.02945 0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.60939 0.00038 0.00000 0.00126 0.00126 2.61065 R13 2.03399 -0.00001 0.00000 -0.00006 -0.00006 2.03394 R14 2.02997 0.00006 0.00000 0.00001 0.00001 2.02998 R15 2.02937 0.00000 0.00000 -0.00001 -0.00001 2.02936 R16 4.04198 0.00021 0.00000 0.00144 0.00144 4.04342 A1 2.08714 -0.00005 0.00000 0.00069 0.00069 2.08783 A2 2.07412 0.00014 0.00000 0.00104 0.00103 2.07515 A3 2.00163 -0.00002 0.00000 -0.00015 -0.00015 2.00148 A4 2.12395 0.00006 0.00000 0.00007 0.00007 2.12402 A5 2.04982 -0.00008 0.00000 -0.00019 -0.00019 2.04964 A6 2.04904 0.00002 0.00000 0.00073 0.00073 2.04977 A7 1.80371 0.00001 0.00000 0.00080 0.00080 1.80451 A8 2.08843 0.00002 0.00000 -0.00041 -0.00041 2.08802 A9 2.07549 -0.00011 0.00000 -0.00198 -0.00199 2.07350 A10 1.76379 -0.00005 0.00000 0.00026 0.00026 1.76405 A11 1.59396 0.00017 0.00000 0.00300 0.00300 1.59696 A12 2.00130 0.00002 0.00000 0.00037 0.00037 2.00166 A13 1.80481 0.00005 0.00000 -0.00127 -0.00127 1.80354 A14 1.59876 -0.00027 0.00000 -0.00493 -0.00492 1.59384 A15 1.76398 0.00010 0.00000 0.00004 0.00005 1.76403 A16 2.07248 0.00014 0.00000 0.00299 0.00298 2.07547 A17 2.08808 -0.00008 0.00000 -0.00001 -0.00002 2.08806 A18 2.00159 0.00000 0.00000 0.00016 0.00015 2.00174 A19 2.12190 0.00009 0.00000 0.00096 0.00096 2.12286 A20 2.05043 0.00000 0.00000 0.00019 0.00020 2.05063 A21 2.05155 -0.00010 0.00000 -0.00058 -0.00057 2.05097 A22 2.07268 -0.00002 0.00000 0.00088 0.00088 2.07355 A23 2.09017 -0.00001 0.00000 -0.00102 -0.00102 2.08915 A24 2.00185 0.00000 0.00000 0.00044 0.00045 2.00230 A25 1.80511 -0.00011 0.00000 -0.00062 -0.00063 1.80448 A26 1.76445 0.00014 0.00000 0.00043 0.00044 1.76489 A27 1.59656 -0.00015 0.00000 -0.00301 -0.00300 1.59355 A28 1.80310 0.00011 0.00000 0.00069 0.00068 1.80378 A29 1.59478 0.00003 0.00000 0.00070 0.00070 1.59548 A30 1.76444 -0.00010 0.00000 -0.00184 -0.00184 1.76260 D1 3.06777 -0.00003 0.00000 0.00259 0.00259 3.07035 D2 0.30208 -0.00003 0.00000 0.00061 0.00061 0.30269 D3 -0.60773 0.00009 0.00000 0.00576 0.00576 -0.60197 D4 2.90977 0.00009 0.00000 0.00378 0.00379 2.91356 D5 -1.13368 0.00000 0.00000 0.00284 0.00285 -1.13084 D6 -3.07481 0.00004 0.00000 0.00216 0.00216 -3.07265 D7 0.59602 0.00017 0.00000 0.00624 0.00623 0.60225 D8 1.63216 -0.00002 0.00000 0.00463 0.00463 1.63679 D9 -0.30896 0.00002 0.00000 0.00395 0.00395 -0.30502 D10 -2.92133 0.00015 0.00000 0.00802 0.00802 -2.91331 D11 0.00760 -0.00006 0.00000 -0.00578 -0.00578 0.00182 D12 2.10343 0.00002 0.00000 -0.00431 -0.00431 2.09912 D13 -2.16320 -0.00003 0.00000 -0.00527 -0.00527 -2.16847 D14 2.17827 -0.00005 0.00000 -0.00580 -0.00581 2.17247 D15 -2.00908 0.00003 0.00000 -0.00434 -0.00434 -2.01342 D16 0.00747 -0.00002 0.00000 -0.00530 -0.00530 0.00217 D17 -2.08978 0.00001 0.00000 -0.00471 -0.00471 -2.09449 D18 0.00605 0.00008 0.00000 -0.00324 -0.00324 0.00281 D19 2.02261 0.00003 0.00000 -0.00421 -0.00421 2.01840 D20 1.12854 -0.00014 0.00000 0.00266 0.00265 1.13120 D21 -1.64090 -0.00006 0.00000 0.00104 0.00104 -1.63986 D22 -0.60652 0.00010 0.00000 0.00827 0.00827 -0.59825 D23 2.90722 0.00018 0.00000 0.00665 0.00666 2.91387 D24 3.07051 -0.00002 0.00000 0.00181 0.00181 3.07232 D25 0.30106 0.00005 0.00000 0.00020 0.00019 0.30126 D26 0.59277 0.00015 0.00000 0.00360 0.00360 0.59637 D27 -3.07895 0.00010 0.00000 0.00437 0.00437 -3.07458 D28 -2.92120 0.00010 0.00000 0.00538 0.00538 -2.91582 D29 -0.30973 0.00005 0.00000 0.00614 0.00614 -0.30359 D30 1.12545 -0.00011 0.00000 0.00216 0.00215 1.12760 D31 -1.64024 -0.00011 0.00000 0.00018 0.00018 -1.64006 D32 0.01080 -0.00009 0.00000 -0.00627 -0.00627 0.00454 D33 -2.08379 -0.00010 0.00000 -0.00749 -0.00749 -2.09129 D34 2.18342 -0.00010 0.00000 -0.00789 -0.00789 2.17553 D35 -2.15928 -0.00005 0.00000 -0.00696 -0.00696 -2.16625 D36 2.02931 -0.00006 0.00000 -0.00819 -0.00819 2.02112 D37 0.01333 -0.00006 0.00000 -0.00858 -0.00858 0.00475 D38 2.10775 -0.00001 0.00000 -0.00617 -0.00617 2.10158 D39 0.01315 -0.00002 0.00000 -0.00739 -0.00739 0.00576 D40 -2.00282 -0.00002 0.00000 -0.00779 -0.00779 -2.01061 D41 -1.13662 0.00005 0.00000 0.00208 0.00208 -1.13454 D42 1.63259 0.00000 0.00000 0.00385 0.00385 1.63645 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.014967 0.001800 NO RMS Displacement 0.004471 0.001200 NO Predicted change in Energy=-8.487308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631423 2.714645 -0.065603 2 6 0 1.377071 1.553205 -0.125616 3 6 0 0.836013 0.365754 -0.579960 4 6 0 -0.664235 -0.085160 0.877908 5 6 0 -0.572552 0.968890 1.765934 6 6 0 -0.872786 2.263208 1.387603 7 1 0 1.065172 3.602858 0.354296 8 1 0 2.252433 1.493026 0.497967 9 1 0 0.053397 0.836397 2.631430 10 1 0 -1.653978 2.424138 0.668024 11 1 0 -0.731757 3.067646 2.084906 12 1 0 -0.114220 2.892299 -0.818219 13 1 0 1.425942 -0.531245 -0.553079 14 1 0 0.103502 0.397669 -1.365145 15 1 0 -1.433388 -0.067330 0.128241 16 1 0 -0.362167 -1.068156 1.187433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381497 0.000000 3 C 2.413236 1.381743 0.000000 4 C 3.226119 2.803253 2.139964 0.000000 5 C 2.802096 2.778563 2.801972 1.381310 0.000000 6 C 2.139684 2.802818 3.223605 2.412076 1.381497 7 H 1.073954 2.128068 3.377009 4.106883 3.407734 8 H 2.106570 1.076447 2.106874 3.337960 3.140541 9 H 3.337052 3.141214 3.338715 2.106917 1.076313 10 H 2.417780 3.252022 3.463302 2.705590 2.119583 11 H 2.570517 3.409853 4.106049 3.376624 2.128819 12 H 1.074232 2.120570 2.709823 3.470536 3.253831 13 H 3.377084 2.128390 1.073940 2.572072 3.409135 14 H 2.708484 2.119829 1.074294 2.419469 3.253767 15 H 3.469928 3.254113 2.416462 1.074204 2.120573 16 H 4.106933 3.408897 2.572044 1.073933 2.128023 6 7 8 9 10 6 C 0.000000 7 H 2.572560 0.000000 8 H 3.339405 2.425205 0.000000 9 H 2.107299 3.723215 3.133462 0.000000 10 H 1.074222 2.980199 4.019445 3.048116 0.000000 11 H 1.073891 2.551552 3.728699 2.427680 1.808908 12 H 2.415953 1.808494 3.048173 4.019316 2.190650 13 H 4.106015 4.247857 2.425997 3.727656 4.439740 14 H 3.465688 3.762250 3.047770 4.020896 3.365871 15 H 2.707706 4.445692 4.019537 3.048476 2.558796 16 H 3.376209 4.954774 3.724399 2.425931 3.759611 11 12 13 14 15 11 H 0.000000 12 H 2.973253 0.000000 13 H 4.956476 3.763383 0.000000 14 H 4.441767 2.563144 1.808641 0.000000 15 H 3.761502 3.375706 2.975765 2.192819 0.000000 16 H 4.248166 4.446270 2.552447 2.980125 1.808606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.074378 1.203132 0.176830 2 6 0 -1.389787 -0.005350 -0.413612 3 6 0 -1.064785 -1.210083 0.179856 4 6 0 1.075163 -1.202552 0.177108 5 6 0 1.388755 0.005409 -0.414929 6 6 0 1.065294 1.209502 0.180105 7 1 0 -1.283452 2.118912 -0.343759 8 1 0 -1.567327 -0.007262 -1.475315 9 1 0 1.566101 0.007227 -1.476529 10 1 0 1.089956 1.280440 1.251698 11 1 0 1.268066 2.129326 -0.335696 12 1 0 -1.100691 1.280090 1.247979 13 1 0 -1.268474 -2.128915 -0.337450 14 1 0 -1.091256 -1.283034 1.251343 15 1 0 1.101556 -1.278327 1.248311 16 1 0 1.283948 -2.118805 -0.342722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348442 3.7597771 2.3808470 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8426762378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602800375 A.U. after 13 cycles Convg = 0.6938D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010148 -0.000050884 -0.000058881 2 6 -0.000030105 -0.000164063 -0.000046998 3 6 0.000244361 0.000315109 -0.000074470 4 6 0.000346887 -0.000106201 -0.000160185 5 6 -0.000553203 0.000177257 0.000051594 6 6 0.000234766 -0.000138354 0.000098188 7 1 -0.000002978 -0.000005624 -0.000008343 8 1 -0.000047298 -0.000007827 -0.000019236 9 1 0.000040569 0.000033114 -0.000028808 10 1 -0.000047174 0.000059954 0.000059864 11 1 -0.000028725 -0.000029559 0.000049652 12 1 0.000068325 -0.000032011 -0.000071570 13 1 -0.000009484 -0.000001732 0.000018350 14 1 -0.000084052 -0.000078388 0.000086286 15 1 -0.000095839 0.000041042 0.000107750 16 1 -0.000025902 -0.000011833 -0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553203 RMS 0.000133631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248852 RMS 0.000057115 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20859 -0.00015 0.01148 0.01581 0.01686 Eigenvalues --- 0.01943 0.02507 0.03534 0.04012 0.04128 Eigenvalues --- 0.04405 0.04743 0.05509 0.05756 0.06133 Eigenvalues --- 0.06369 0.06806 0.07006 0.07235 0.07497 Eigenvalues --- 0.07771 0.09336 0.09941 0.12091 0.13067 Eigenvalues --- 0.16688 0.17554 0.21433 0.28230 0.33637 Eigenvalues --- 0.35360 0.35523 0.35550 0.35833 0.36069 Eigenvalues --- 0.36079 0.36241 0.36269 0.36695 0.40032 Eigenvalues --- 0.44436 0.464041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57446 -0.54202 -0.23630 0.23579 -0.23283 R4 D9 D1 D24 D6 1 0.23076 -0.10965 -0.10380 0.10350 -0.10314 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06018 -0.23283 0.00006 -0.20859 2 R2 0.00429 0.00145 -0.00007 -0.00015 3 R3 0.00344 0.00293 -0.00002 0.01148 4 R4 -0.06017 0.23076 -0.00001 0.01581 5 R5 0.00000 0.00030 -0.00003 0.01686 6 R6 0.58108 -0.54202 0.00001 0.01943 7 R7 -0.00429 -0.00172 0.00000 0.02507 8 R8 -0.00344 -0.00320 -0.00003 0.03534 9 R9 -0.06008 0.23579 -0.00001 0.04012 10 R10 -0.00344 -0.00334 -0.00006 0.04128 11 R11 -0.00429 -0.00219 -0.00009 0.04405 12 R12 0.06008 -0.23630 -0.00013 0.04743 13 R13 0.00000 0.00170 0.00010 0.05509 14 R14 0.00344 0.00274 0.00000 0.05756 15 R15 0.00429 0.00231 0.00001 0.06133 16 R16 -0.58105 0.57446 -0.00012 0.06369 17 A1 -0.04604 0.04171 -0.00005 0.06806 18 A2 -0.01959 0.03559 0.00005 0.07006 19 A3 -0.01842 -0.00646 -0.00004 0.07235 20 A4 -0.00018 0.00309 0.00000 0.07497 21 A5 -0.01021 0.00915 0.00003 0.07771 22 A6 0.01039 -0.01500 -0.00002 0.09336 23 A7 -0.10903 0.08691 -0.00001 0.09941 24 A8 0.04618 -0.04688 -0.00001 0.12091 25 A9 0.01979 -0.03163 0.00009 0.13067 26 A10 -0.04494 0.02511 0.00017 0.16688 27 A11 -0.00809 0.02519 0.00015 0.17554 28 A12 0.01860 0.00830 0.00019 0.21433 29 A13 -0.10881 0.09063 -0.00001 0.28230 30 A14 -0.00815 0.01725 0.00001 0.33637 31 A15 -0.04486 0.00403 0.00001 0.35360 32 A16 0.01960 -0.02988 -0.00001 0.35523 33 A17 0.04577 -0.03627 -0.00002 0.35550 34 A18 0.01838 0.00873 0.00002 0.35833 35 A19 0.00018 0.00340 -0.00001 0.36069 36 A20 0.01029 -0.00028 -0.00001 0.36079 37 A21 -0.01047 -0.00078 0.00000 0.36241 38 A22 -0.01963 0.03836 0.00000 0.36269 39 A23 -0.04584 0.02631 -0.00007 0.36695 40 A24 -0.01843 0.00233 0.00009 0.40032 41 A25 0.10890 -0.07788 0.00015 0.44436 42 A26 0.04491 -0.01225 -0.00028 0.46404 43 A27 0.00808 -0.04983 0.000001000.00000 44 A28 0.10890 -0.09900 0.000001000.00000 45 A29 0.00822 -0.03401 0.000001000.00000 46 A30 0.04480 0.00374 0.000001000.00000 47 D1 0.16555 -0.10380 0.000001000.00000 48 D2 0.16343 -0.09237 0.000001000.00000 49 D3 -0.01317 0.04033 0.000001000.00000 50 D4 -0.01529 0.05176 0.000001000.00000 51 D5 0.05489 -0.03312 0.000001000.00000 52 D6 0.16549 -0.10314 0.000001000.00000 53 D7 -0.01316 0.03813 0.000001000.00000 54 D8 0.05281 -0.03963 0.000001000.00000 55 D9 0.16341 -0.10965 0.000001000.00000 56 D10 -0.01524 0.03162 0.000001000.00000 57 D11 -0.00021 -0.00009 0.000001000.00000 58 D12 -0.00004 -0.01133 0.000001000.00000 59 D13 0.01162 0.00203 0.000001000.00000 60 D14 -0.01185 -0.00645 0.000001000.00000 61 D15 -0.01169 -0.01768 0.000001000.00000 62 D16 -0.00002 -0.00432 0.000001000.00000 63 D17 -0.00012 0.01092 0.000001000.00000 64 D18 0.00004 -0.00032 0.000001000.00000 65 D19 0.01171 0.01304 0.000001000.00000 66 D20 -0.05509 0.05206 0.000001000.00000 67 D21 -0.05299 0.04515 0.000001000.00000 68 D22 0.01316 -0.01277 0.000001000.00000 69 D23 0.01526 -0.01968 0.000001000.00000 70 D24 -0.16561 0.10350 0.000001000.00000 71 D25 -0.16351 0.09658 0.000001000.00000 72 D26 0.01310 -0.04656 0.000001000.00000 73 D27 -0.16567 0.09263 0.000001000.00000 74 D28 0.01520 -0.03955 0.000001000.00000 75 D29 -0.16356 0.09964 0.000001000.00000 76 D30 0.05500 -0.05369 0.000001000.00000 77 D31 0.05288 -0.04226 0.000001000.00000 78 D32 0.00013 0.00657 0.000001000.00000 79 D33 0.00012 -0.00711 0.000001000.00000 80 D34 0.01177 -0.00224 0.000001000.00000 81 D35 -0.01173 -0.00304 0.000001000.00000 82 D36 -0.01175 -0.01673 0.000001000.00000 83 D37 -0.00009 -0.01185 0.000001000.00000 84 D38 -0.00001 0.01643 0.000001000.00000 85 D39 -0.00003 0.00274 0.000001000.00000 86 D40 0.01163 0.00762 0.000001000.00000 87 D41 -0.05504 0.04015 0.000001000.00000 88 D42 -0.05294 0.04716 0.000001000.00000 RFO step: Lambda0=1.669905589D-08 Lambda=-1.82604488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09440204 RMS(Int)= 0.00346813 Iteration 2 RMS(Cart)= 0.00469594 RMS(Int)= 0.00110566 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00110566 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110566 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 0.00006 2.61071 R2 2.02948 -0.00001 0.00000 -0.00126 -0.00126 2.02822 R3 2.03000 0.00000 0.00000 0.00077 0.00077 2.03077 R4 2.61112 -0.00025 0.00000 -0.00947 -0.00950 2.60161 R5 2.03419 -0.00005 0.00000 -0.00101 -0.00101 2.03318 R6 4.04395 0.00005 0.00000 0.00295 0.00278 4.04673 R7 2.02945 0.00000 0.00000 0.00024 0.00024 2.02970 R8 2.03012 -0.00001 0.00000 -0.00147 -0.00147 2.02865 R9 2.61030 0.00008 0.00000 -0.00076 -0.00079 2.60951 R10 2.02995 -0.00001 0.00000 0.00062 0.00062 2.03057 R11 2.02944 0.00000 0.00000 -0.00117 -0.00117 2.02827 R12 2.61065 -0.00019 0.00000 -0.00191 -0.00197 2.60868 R13 2.03394 0.00000 0.00000 0.00088 0.00088 2.03482 R14 2.02998 0.00000 0.00000 -0.00090 -0.00090 2.02908 R15 2.02936 0.00001 0.00000 0.00113 0.00113 2.03049 R16 4.04342 0.00015 0.00000 0.00351 0.00366 4.04708 A1 2.08783 -0.00002 0.00000 0.01502 0.01556 2.10339 A2 2.07515 -0.00003 0.00000 -0.01744 -0.01731 2.05784 A3 2.00148 0.00001 0.00000 0.00102 0.00095 2.00243 A4 2.12402 0.00002 0.00000 -0.00052 -0.00260 2.12141 A5 2.04964 0.00000 0.00000 0.00129 0.00216 2.05179 A6 2.04977 -0.00002 0.00000 -0.00093 -0.00009 2.04968 A7 1.80451 0.00000 0.00000 0.00813 0.00412 1.80863 A8 2.08802 -0.00002 0.00000 -0.00848 -0.00797 2.08005 A9 2.07350 0.00007 0.00000 0.02506 0.02509 2.09859 A10 1.76405 0.00000 0.00000 0.01921 0.02127 1.78532 A11 1.59696 -0.00010 0.00000 -0.04947 -0.04826 1.54870 A12 2.00166 -0.00001 0.00000 -0.00596 -0.00611 1.99556 A13 1.80354 0.00004 0.00000 -0.00855 -0.01224 1.79130 A14 1.59384 0.00006 0.00000 0.03843 0.03916 1.63300 A15 1.76403 0.00000 0.00000 -0.03253 -0.03019 1.73383 A16 2.07547 -0.00009 0.00000 -0.02507 -0.02476 2.05070 A17 2.08806 0.00003 0.00000 0.02113 0.02143 2.10949 A18 2.00174 0.00001 0.00000 0.00523 0.00533 2.00707 A19 2.12286 0.00006 0.00000 -0.00093 -0.00289 2.11997 A20 2.05063 -0.00003 0.00000 0.00596 0.00684 2.05747 A21 2.05097 -0.00006 0.00000 -0.00323 -0.00253 2.04844 A22 2.07355 0.00002 0.00000 0.01563 0.01584 2.08940 A23 2.08915 -0.00002 0.00000 -0.02053 -0.01991 2.06924 A24 2.00230 -0.00002 0.00000 -0.00022 -0.00040 2.00190 A25 1.80448 0.00005 0.00000 0.00199 -0.00136 1.80313 A26 1.76489 -0.00003 0.00000 -0.02451 -0.02264 1.74225 A27 1.59355 0.00005 0.00000 0.02454 0.02531 1.61887 A28 1.80378 -0.00004 0.00000 -0.00320 -0.00704 1.79675 A29 1.59548 0.00000 0.00000 -0.01657 -0.01543 1.58005 A30 1.76260 0.00010 0.00000 0.03132 0.03319 1.79580 D1 3.07035 0.00001 0.00000 0.04343 0.04219 3.11254 D2 0.30269 0.00002 0.00000 0.04409 0.04377 0.34647 D3 -0.60197 -0.00006 0.00000 0.04077 0.04065 -0.56131 D4 2.91356 -0.00005 0.00000 0.04143 0.04223 2.95579 D5 -1.13084 0.00002 0.00000 0.08196 0.08326 -1.04758 D6 -3.07265 0.00003 0.00000 0.05637 0.05771 -3.01494 D7 0.60225 -0.00007 0.00000 0.03632 0.03623 0.63848 D8 1.63679 0.00002 0.00000 0.08175 0.08214 1.71893 D9 -0.30502 0.00002 0.00000 0.05615 0.05659 -0.24843 D10 -2.91331 -0.00007 0.00000 0.03611 0.03511 -2.87820 D11 0.00182 0.00006 0.00000 -0.15447 -0.15426 -0.15243 D12 2.09912 -0.00001 0.00000 -0.17091 -0.17093 1.92819 D13 -2.16847 0.00002 0.00000 -0.16066 -0.16089 -2.32936 D14 2.17247 0.00004 0.00000 -0.15246 -0.15218 2.02029 D15 -2.01342 -0.00003 0.00000 -0.16891 -0.16885 -2.18227 D16 0.00217 0.00000 0.00000 -0.15865 -0.15880 -0.15663 D17 -2.09449 0.00001 0.00000 -0.16757 -0.16740 -2.26189 D18 0.00281 -0.00006 0.00000 -0.18402 -0.18408 -0.18127 D19 2.01840 -0.00003 0.00000 -0.17376 -0.17403 1.84437 D20 1.13120 -0.00006 0.00000 0.08556 0.08399 1.21519 D21 -1.63986 0.00004 0.00000 0.08069 0.08010 -1.55976 D22 -0.59825 -0.00013 0.00000 0.05322 0.05303 -0.54523 D23 2.91387 -0.00003 0.00000 0.04836 0.04913 2.96301 D24 3.07232 -0.00002 0.00000 0.04910 0.04759 3.11991 D25 0.30126 0.00007 0.00000 0.04423 0.04370 0.34496 D26 0.59637 0.00010 0.00000 0.04588 0.04585 0.64222 D27 -3.07458 0.00004 0.00000 0.03531 0.03658 -3.03800 D28 -2.91582 0.00001 0.00000 0.05261 0.05162 -2.86420 D29 -0.30359 -0.00005 0.00000 0.04204 0.04235 -0.26124 D30 1.12760 0.00001 0.00000 0.06538 0.06407 1.19167 D31 -1.64006 0.00002 0.00000 0.06605 0.06565 -1.57441 D32 0.00454 -0.00001 0.00000 -0.14492 -0.14475 -0.14021 D33 -2.09129 -0.00003 0.00000 -0.15588 -0.15577 -2.24705 D34 2.17553 -0.00002 0.00000 -0.15565 -0.15559 2.01994 D35 -2.16625 0.00000 0.00000 -0.15193 -0.15190 -2.31815 D36 2.02112 -0.00002 0.00000 -0.16289 -0.16293 1.85819 D37 0.00475 -0.00001 0.00000 -0.16266 -0.16275 -0.15800 D38 2.10158 -0.00003 0.00000 -0.15567 -0.15560 1.94597 D39 0.00576 -0.00004 0.00000 -0.16663 -0.16662 -0.16087 D40 -2.01061 -0.00003 0.00000 -0.16640 -0.16644 -2.17706 D41 -1.13454 0.00012 0.00000 0.06232 0.06336 -1.07118 D42 1.63645 0.00003 0.00000 0.06905 0.06913 1.70558 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.265499 0.001800 NO RMS Displacement 0.094444 0.001200 NO Predicted change in Energy=-1.068607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577875 2.693256 -0.109268 2 6 0 1.379531 1.568192 -0.123477 3 6 0 0.898937 0.346466 -0.537916 4 6 0 -0.707404 -0.051221 0.821225 5 6 0 -0.567414 0.954673 1.756878 6 6 0 -0.835230 2.272246 1.443930 7 1 0 0.962065 3.631787 0.242169 8 1 0 2.251117 1.570012 0.507332 9 1 0 0.065595 0.766757 2.607434 10 1 0 -1.647555 2.507615 0.782377 11 1 0 -0.618988 3.028305 2.176148 12 1 0 -0.189702 2.773363 -0.857102 13 1 0 1.516137 -0.525114 -0.423750 14 1 0 0.196579 0.288205 -1.347692 15 1 0 -1.464107 0.073166 0.068532 16 1 0 -0.477568 -1.069864 1.069299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381530 0.000000 3 C 2.407123 1.376715 0.000000 4 C 3.170160 2.805398 2.141437 0.000000 5 C 2.795865 2.775380 2.790373 1.380893 0.000000 6 C 2.141621 2.803145 3.262465 2.408859 1.380457 7 H 1.073289 2.136913 3.377255 4.084970 3.435198 8 H 2.107513 1.075911 2.101904 3.388181 3.143902 9 H 3.369614 3.134741 3.280904 2.111198 1.076781 10 H 2.404586 3.296413 3.591429 2.726359 2.127906 11 H 2.601512 3.378503 4.106398 3.365578 2.116223 12 H 1.074638 2.110246 2.678963 3.326120 3.206741 13 H 3.367067 2.119140 1.074068 2.592040 3.359478 14 H 2.731913 2.129893 1.073516 2.374152 3.265917 15 H 3.326586 3.218424 2.454883 1.074532 2.105142 16 H 4.082163 3.439603 2.546350 1.073312 2.139997 6 7 8 9 10 6 C 0.000000 7 H 2.553986 0.000000 8 H 3.300891 2.445993 0.000000 9 H 2.105165 3.821849 3.135627 0.000000 10 H 1.073743 2.892353 4.019253 3.048983 0.000000 11 H 1.074490 2.569862 3.626164 2.401928 1.808775 12 H 2.441838 1.808827 3.044229 4.011814 2.209943 13 H 4.103947 4.246207 2.407626 3.600150 4.545452 14 H 3.576898 3.780630 3.050453 3.986124 3.586615 15 H 2.668925 4.310480 4.029390 3.044188 2.543574 16 H 3.382007 4.986201 3.838030 2.456433 3.774858 11 12 13 14 15 11 H 0.000000 12 H 3.074067 0.000000 13 H 4.893365 3.738668 0.000000 14 H 4.537702 2.562402 1.804547 0.000000 15 H 3.726811 3.126015 3.079308 2.193128 0.000000 16 H 4.247365 4.308629 2.549668 2.853186 1.811440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906819 -1.298738 0.247858 2 6 0 1.382052 -0.179859 -0.408563 3 6 0 1.216154 1.084465 0.110387 4 6 0 -0.910165 1.299046 0.246297 5 6 0 -1.369834 0.180318 -0.420051 6 6 0 -1.219665 -1.085894 0.108925 7 1 0 1.021861 -2.274263 -0.184654 8 1 0 1.561732 -0.262020 -1.466177 9 1 0 -1.530557 0.257263 -1.481985 10 1 0 -1.313781 -1.234800 1.168119 11 1 0 -1.506457 -1.930316 -0.490434 12 1 0 0.890267 -1.282399 1.322244 13 1 0 1.494294 1.934974 -0.483663 14 1 0 1.276310 1.246174 1.169947 15 1 0 -0.911491 1.272133 1.320492 16 1 0 -1.014346 2.277228 -0.183011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518950 3.7589597 2.3913608 Standard basis: 3-21G (6D, 7F) There are 74 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 229.0802050515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.601790189 A.U. after 14 cycles Convg = 0.5004D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489235 0.000589177 -0.000024128 2 6 0.000960310 0.004307730 0.001087499 3 6 -0.003214916 -0.005017491 -0.001398336 4 6 -0.000404574 0.001125674 0.003913456 5 6 -0.001010398 -0.004507789 0.000278948 6 6 0.001386215 0.002281957 -0.001134305 7 1 0.000919959 -0.000150013 0.000260464 8 1 0.000265980 0.000318013 0.000182477 9 1 -0.000065902 -0.000599440 -0.000603572 10 1 -0.000188098 -0.000734154 -0.000213659 11 1 -0.000233062 0.001072580 -0.001143502 12 1 -0.000792998 0.000881441 0.000621177 13 1 -0.000017723 -0.000280571 -0.000359478 14 1 0.000848169 0.001875674 -0.001069011 15 1 0.000892244 -0.001369899 -0.001537374 16 1 0.000165559 0.000207110 0.001139343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005017491 RMS 0.001607807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005196700 RMS 0.000966718 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 20 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20742 0.00281 0.01094 0.01333 0.01701 Eigenvalues --- 0.01935 0.02519 0.03494 0.04074 0.04312 Eigenvalues --- 0.04418 0.04826 0.05502 0.05762 0.06169 Eigenvalues --- 0.06333 0.06802 0.07045 0.07272 0.07498 Eigenvalues --- 0.07740 0.09364 0.09984 0.12095 0.12945 Eigenvalues --- 0.16586 0.17551 0.21342 0.28239 0.33629 Eigenvalues --- 0.35360 0.35522 0.35549 0.35835 0.36070 Eigenvalues --- 0.36078 0.36242 0.36270 0.36676 0.39925 Eigenvalues --- 0.44457 0.465291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56895 -0.54942 0.23675 -0.23564 -0.23302 R4 D9 D1 D24 D6 1 0.22971 -0.11027 -0.10837 0.10379 -0.09976 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06038 -0.23302 -0.00117 -0.20742 2 R2 0.00432 0.00157 0.00206 0.00281 3 R3 0.00347 0.00302 0.00023 0.01094 4 R4 -0.06092 0.22971 -0.00060 0.01333 5 R5 0.00002 0.00003 -0.00023 0.01701 6 R6 0.58112 -0.54942 -0.00034 0.01935 7 R7 -0.00426 -0.00160 0.00007 0.02519 8 R8 -0.00341 -0.00327 0.00062 0.03494 9 R9 -0.05933 0.23675 0.00044 0.04074 10 R10 -0.00341 -0.00326 0.00133 0.04312 11 R11 -0.00426 -0.00216 0.00067 0.04418 12 R12 0.06037 -0.23564 0.00226 0.04826 13 R13 0.00002 0.00202 -0.00160 0.05502 14 R14 0.00347 0.00281 -0.00025 0.05762 15 R15 0.00432 0.00232 0.00007 0.06169 16 R16 -0.58031 0.56895 0.00209 0.06333 17 A1 -0.04750 0.04076 0.00075 0.06802 18 A2 -0.01846 0.03441 -0.00108 0.07045 19 A3 -0.01876 -0.00698 0.00112 0.07272 20 A4 0.00831 -0.00437 -0.00007 0.07498 21 A5 -0.01421 0.01150 -0.00058 0.07740 22 A6 0.00613 -0.01145 -0.00054 0.09364 23 A7 -0.10798 0.08572 0.00166 0.09984 24 A8 0.04495 -0.04680 -0.00021 0.12095 25 A9 0.01826 -0.02938 -0.00069 0.12945 26 A10 -0.04454 0.02520 0.00124 0.16586 27 A11 -0.00739 0.02668 -0.00201 0.17551 28 A12 0.01672 0.00887 0.00015 0.21342 29 A13 -0.11021 0.09495 -0.00020 0.28239 30 A14 -0.00840 0.01763 -0.00009 0.33629 31 A15 -0.04381 0.00241 -0.00017 0.35360 32 A16 0.01925 -0.03048 0.00002 0.35522 33 A17 0.04533 -0.03598 0.00034 0.35549 34 A18 0.01889 0.00801 -0.00026 0.35835 35 A19 -0.00827 0.01111 0.00032 0.36070 36 A20 0.01480 -0.00499 0.00023 0.36078 37 A21 -0.00655 -0.00372 0.00016 0.36242 38 A22 -0.02144 0.03800 0.00026 0.36270 39 A23 -0.04476 0.02578 -0.00008 0.36676 40 A24 -0.01895 0.00205 -0.00181 0.39925 41 A25 0.11001 -0.07897 -0.00418 0.44457 42 A26 0.04472 -0.01130 0.00524 0.46529 43 A27 0.00775 -0.04406 0.000001000.00000 44 A28 0.10664 -0.09438 0.000001000.00000 45 A29 0.00973 -0.03352 0.000001000.00000 46 A30 0.04543 0.00367 0.000001000.00000 47 D1 0.16578 -0.10837 0.000001000.00000 48 D2 0.16397 -0.09314 0.000001000.00000 49 D3 -0.01345 0.02947 0.000001000.00000 50 D4 -0.01527 0.04470 0.000001000.00000 51 D5 0.05578 -0.03095 0.000001000.00000 52 D6 0.16540 -0.09976 0.000001000.00000 53 D7 -0.01379 0.04458 0.000001000.00000 54 D8 0.05342 -0.04146 0.000001000.00000 55 D9 0.16303 -0.11027 0.000001000.00000 56 D10 -0.01615 0.03407 0.000001000.00000 57 D11 0.00724 -0.00480 0.000001000.00000 58 D12 0.00320 -0.01279 0.000001000.00000 59 D13 0.01419 -0.00046 0.000001000.00000 60 D14 -0.00891 -0.00889 0.000001000.00000 61 D15 -0.01296 -0.01689 0.000001000.00000 62 D16 -0.00196 -0.00455 0.000001000.00000 63 D17 0.00318 0.00824 0.000001000.00000 64 D18 -0.00087 0.00025 0.000001000.00000 65 D19 0.01013 0.01259 0.000001000.00000 66 D20 -0.05308 0.04933 0.000001000.00000 67 D21 -0.05181 0.04283 0.000001000.00000 68 D22 0.01362 -0.01577 0.000001000.00000 69 D23 0.01489 -0.02227 0.000001000.00000 70 D24 -0.16584 0.10379 0.000001000.00000 71 D25 -0.16458 0.09728 0.000001000.00000 72 D26 0.01148 -0.04243 0.000001000.00000 73 D27 -0.16630 0.09110 0.000001000.00000 74 D28 0.01451 -0.03624 0.000001000.00000 75 D29 -0.16327 0.09729 0.000001000.00000 76 D30 0.05349 -0.05690 0.000001000.00000 77 D31 0.05167 -0.04166 0.000001000.00000 78 D32 -0.00688 0.01390 0.000001000.00000 79 D33 -0.00303 -0.00243 0.000001000.00000 80 D34 0.00860 0.00366 0.000001000.00000 81 D35 -0.01446 0.00355 0.000001000.00000 82 D36 -0.01060 -0.01278 0.000001000.00000 83 D37 0.00103 -0.00669 0.000001000.00000 84 D38 -0.00303 0.02173 0.000001000.00000 85 D39 0.00083 0.00539 0.000001000.00000 86 D40 0.01246 0.01149 0.000001000.00000 87 D41 -0.05840 0.04317 0.000001000.00000 88 D42 -0.05537 0.04936 0.000001000.00000 RFO step: Lambda0=6.623740207D-06 Lambda=-1.51487209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06069181 RMS(Int)= 0.00143151 Iteration 2 RMS(Cart)= 0.00194625 RMS(Int)= 0.00045659 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00045659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 -0.00043 0.00000 -0.00173 -0.00164 2.60907 R2 2.02822 0.00028 0.00000 0.00104 0.00104 2.02926 R3 2.03077 0.00020 0.00000 -0.00041 -0.00041 2.03036 R4 2.60161 0.00520 0.00000 0.01104 0.01100 2.61262 R5 2.03318 0.00032 0.00000 0.00079 0.00079 2.03397 R6 4.04673 0.00123 0.00000 0.00207 0.00198 4.04871 R7 2.02970 0.00018 0.00000 -0.00006 -0.00006 2.02963 R8 2.02865 0.00015 0.00000 0.00114 0.00114 2.02979 R9 2.60951 -0.00205 0.00000 -0.00071 -0.00071 2.60880 R10 2.03057 0.00029 0.00000 -0.00035 -0.00035 2.03023 R11 2.02827 0.00010 0.00000 0.00090 0.00090 2.02917 R12 2.60868 0.00382 0.00000 0.00308 0.00303 2.61172 R13 2.03482 -0.00041 0.00000 -0.00079 -0.00079 2.03403 R14 2.02908 0.00011 0.00000 0.00063 0.00063 2.02971 R15 2.03049 -0.00007 0.00000 -0.00094 -0.00094 2.02955 R16 4.04708 -0.00080 0.00000 -0.00021 -0.00013 4.04695 A1 2.10339 -0.00033 0.00000 -0.01013 -0.00994 2.09345 A2 2.05784 0.00075 0.00000 0.01371 0.01376 2.07160 A3 2.00243 -0.00010 0.00000 -0.00058 -0.00059 2.00184 A4 2.12141 0.00062 0.00000 0.00333 0.00245 2.12386 A5 2.05179 -0.00053 0.00000 -0.00296 -0.00260 2.04919 A6 2.04968 -0.00008 0.00000 0.00070 0.00105 2.05074 A7 1.80863 0.00002 0.00000 0.00122 -0.00038 1.80825 A8 2.08005 0.00008 0.00000 0.00332 0.00355 2.08360 A9 2.09859 -0.00091 0.00000 -0.02013 -0.02033 2.07826 A10 1.78532 -0.00033 0.00000 -0.01548 -0.01463 1.77069 A11 1.54870 0.00144 0.00000 0.03744 0.03802 1.58672 A12 1.99556 0.00029 0.00000 0.00570 0.00563 2.00119 A13 1.79130 -0.00035 0.00000 0.00922 0.00769 1.79899 A14 1.63300 -0.00164 0.00000 -0.03504 -0.03470 1.59830 A15 1.73383 0.00132 0.00000 0.02227 0.02330 1.75713 A16 2.05070 0.00119 0.00000 0.02082 0.02100 2.07170 A17 2.10949 -0.00069 0.00000 -0.01571 -0.01567 2.09382 A18 2.00707 -0.00018 0.00000 -0.00393 -0.00382 2.00325 A19 2.11997 0.00045 0.00000 0.00335 0.00258 2.12255 A20 2.05747 -0.00086 0.00000 -0.00737 -0.00702 2.05045 A21 2.04844 0.00031 0.00000 0.00393 0.00419 2.05263 A22 2.08940 -0.00054 0.00000 -0.01118 -0.01114 2.07825 A23 2.06924 0.00059 0.00000 0.01470 0.01504 2.08428 A24 2.00190 -0.00007 0.00000 -0.00003 -0.00014 2.00176 A25 1.80313 -0.00106 0.00000 0.00028 -0.00105 1.80207 A26 1.74225 0.00109 0.00000 0.01480 0.01555 1.75780 A27 1.61887 -0.00061 0.00000 -0.02114 -0.02080 1.59806 A28 1.79675 0.00151 0.00000 0.01084 0.00930 1.80604 A29 1.58005 -0.00019 0.00000 0.00783 0.00832 1.58838 A30 1.79580 -0.00145 0.00000 -0.02756 -0.02683 1.76896 D1 3.11254 -0.00024 0.00000 -0.02662 -0.02712 3.08542 D2 0.34647 -0.00024 0.00000 -0.02988 -0.03001 0.31645 D3 -0.56131 0.00039 0.00000 -0.02043 -0.02047 -0.58178 D4 2.95579 0.00039 0.00000 -0.02369 -0.02336 2.93243 D5 -1.04758 -0.00061 0.00000 -0.05560 -0.05502 -1.10260 D6 -3.01494 -0.00026 0.00000 -0.03879 -0.03825 -3.05319 D7 0.63848 0.00084 0.00000 -0.01624 -0.01636 0.62212 D8 1.71893 -0.00071 0.00000 -0.05309 -0.05287 1.66606 D9 -0.24843 -0.00035 0.00000 -0.03628 -0.03610 -0.28453 D10 -2.87820 0.00075 0.00000 -0.01374 -0.01421 -2.89241 D11 -0.15243 -0.00006 0.00000 0.09873 0.09879 -0.05364 D12 1.92819 0.00064 0.00000 0.11205 0.11207 2.04026 D13 -2.32936 0.00030 0.00000 0.10388 0.10374 -2.22561 D14 2.02029 -0.00011 0.00000 0.09608 0.09618 2.11647 D15 -2.18227 0.00059 0.00000 0.10940 0.10945 -2.07282 D16 -0.15663 0.00025 0.00000 0.10123 0.10113 -0.05550 D17 -2.26189 0.00050 0.00000 0.10936 0.10934 -2.15256 D18 -0.18127 0.00120 0.00000 0.12268 0.12261 -0.05865 D19 1.84437 0.00086 0.00000 0.11451 0.11429 1.95866 D20 1.21519 -0.00142 0.00000 -0.05638 -0.05704 1.15815 D21 -1.55976 -0.00118 0.00000 -0.05683 -0.05708 -1.61684 D22 -0.54523 0.00031 0.00000 -0.02735 -0.02743 -0.57266 D23 2.96301 0.00055 0.00000 -0.02780 -0.02747 2.93553 D24 3.11991 -0.00034 0.00000 -0.02904 -0.02972 3.09020 D25 0.34496 -0.00009 0.00000 -0.02950 -0.02976 0.31520 D26 0.64222 0.00036 0.00000 -0.02743 -0.02746 0.61476 D27 -3.03800 0.00031 0.00000 -0.02029 -0.01981 -3.05782 D28 -2.86420 -0.00012 0.00000 -0.02924 -0.02967 -2.89387 D29 -0.26124 -0.00017 0.00000 -0.02211 -0.02202 -0.28326 D30 1.19167 -0.00069 0.00000 -0.04060 -0.04113 1.15054 D31 -1.57441 -0.00070 0.00000 -0.04386 -0.04402 -1.61843 D32 -0.14021 -0.00023 0.00000 0.09126 0.09132 -0.04889 D33 -2.24705 0.00016 0.00000 0.09912 0.09913 -2.14792 D34 2.01994 0.00045 0.00000 0.10043 0.10039 2.12033 D35 -2.31815 0.00008 0.00000 0.09620 0.09622 -2.22193 D36 1.85819 0.00047 0.00000 0.10406 0.10403 1.96222 D37 -0.15800 0.00076 0.00000 0.10537 0.10529 -0.05271 D38 1.94597 0.00017 0.00000 0.09932 0.09938 2.04535 D39 -0.16087 0.00055 0.00000 0.10718 0.10719 -0.05368 D40 -2.17706 0.00084 0.00000 0.10849 0.10845 -2.06861 D41 -1.07118 -0.00017 0.00000 -0.03986 -0.03942 -1.11060 D42 1.70558 -0.00065 0.00000 -0.04168 -0.04163 1.66395 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.178043 0.001800 NO RMS Displacement 0.060559 0.001200 NO Predicted change in Energy=-9.331863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613354 2.709803 -0.083281 2 6 0 1.377791 1.560853 -0.125435 3 6 0 0.857149 0.357869 -0.564945 4 6 0 -0.682286 -0.075910 0.860615 5 6 0 -0.572199 0.961670 1.764575 6 6 0 -0.857788 2.266157 1.408422 7 1 0 1.030635 3.617096 0.311466 8 1 0 2.252870 1.524699 0.500199 9 1 0 0.053722 0.805488 2.626196 10 1 0 -1.651057 2.454589 0.709234 11 1 0 -0.686331 3.055789 2.115911 12 1 0 -0.145046 2.852537 -0.830832 13 1 0 1.458907 -0.529788 -0.505743 14 1 0 0.139843 0.360519 -1.364443 15 1 0 -1.441211 -0.021050 0.102163 16 1 0 -0.408485 -1.072476 1.152016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380662 0.000000 3 C 2.413096 1.382537 0.000000 4 C 3.214003 2.809841 2.142486 0.000000 5 C 2.806435 2.780939 2.798978 1.380520 0.000000 6 C 2.141554 2.801425 3.236781 2.411674 1.382062 7 H 1.073839 2.130618 3.379461 4.107792 3.425185 8 H 2.105454 1.076331 2.108094 3.362587 3.145897 9 H 3.358701 3.145665 3.321030 2.106145 1.076365 10 H 2.412627 3.266398 3.508684 2.713827 2.122849 11 H 2.577854 3.393975 4.104642 3.373917 2.126451 12 H 1.074419 2.117797 2.701566 3.424240 3.239441 13 H 3.374668 2.126498 1.074035 2.580242 3.391782 14 H 2.717485 2.123313 1.074119 2.411897 3.264834 15 H 3.422453 3.240523 2.423029 1.074349 2.117672 16 H 4.108011 3.428861 2.568204 1.073791 2.130676 6 7 8 9 10 6 C 0.000000 7 H 2.567973 0.000000 8 H 3.324278 2.430557 0.000000 9 H 2.108881 3.770606 3.142194 0.000000 10 H 1.074079 2.949765 4.018587 3.049680 0.000000 11 H 1.073991 2.553245 3.686959 2.423205 1.808556 12 H 2.422003 1.808763 3.047097 4.022557 2.190487 13 H 4.104682 4.248282 2.421407 3.683280 4.478231 14 H 3.509345 3.769281 3.049113 4.016294 3.448563 15 H 2.697779 4.403401 4.024178 3.047742 2.557608 16 H 3.378475 4.976915 3.775314 2.431788 3.765665 11 12 13 14 15 11 H 0.000000 12 H 3.002931 0.000000 13 H 4.932694 3.757455 0.000000 14 H 4.478828 2.564382 1.808298 0.000000 15 H 3.753926 3.287556 3.006500 2.190036 0.000000 16 H 4.248395 4.405317 2.555353 2.947322 1.809478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045154 -1.220189 0.202165 2 6 0 1.391540 -0.033514 -0.412690 3 6 0 1.094741 1.191925 0.154425 4 6 0 -1.047030 1.219603 0.202357 5 6 0 -1.388595 0.033319 -0.415623 6 6 0 -1.095672 -1.191107 0.154529 7 1 0 1.243057 -2.155253 -0.287344 8 1 0 1.572702 -0.059463 -1.473348 9 1 0 -1.567238 0.059484 -1.476737 10 1 0 -1.139720 -1.293347 1.222823 11 1 0 -1.307266 -2.091439 -0.391442 12 1 0 1.049955 -1.265591 1.275614 13 1 0 1.307453 2.091229 -0.392894 14 1 0 1.137105 1.296760 1.222576 15 1 0 -1.052010 1.262207 1.275849 16 1 0 -1.244865 2.155191 -0.286073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357974 3.7541313 2.3793926 Standard basis: 3-21G (6D, 7F) There are 74 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 228.7954398074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602704803 A.U. after 14 cycles Convg = 0.4345D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423305 0.000229595 -0.000039580 2 6 -0.000164185 -0.000719969 -0.000053250 3 6 0.000218157 0.000424026 0.000072812 4 6 0.000556003 0.000019038 -0.000239489 5 6 -0.000802715 0.000097432 0.000054895 6 6 0.000628558 0.000032315 0.000028975 7 1 0.000240204 -0.000170428 0.000109181 8 1 -0.000024181 -0.000114928 0.000067912 9 1 0.000069254 0.000160280 -0.000120397 10 1 -0.000011751 -0.000258030 -0.000004352 11 1 -0.000264027 0.000129890 -0.000054141 12 1 0.000130228 0.000214518 -0.000030246 13 1 -0.000100007 -0.000081054 -0.000243797 14 1 -0.000040063 0.000249339 0.000077369 15 1 -0.000140485 -0.000303636 0.000187827 16 1 0.000128314 0.000091612 0.000186280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802715 RMS 0.000256974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000518283 RMS 0.000126142 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 20 21 22 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20791 0.00272 0.01070 0.01618 0.01684 Eigenvalues --- 0.01932 0.02496 0.03504 0.04091 0.04270 Eigenvalues --- 0.04566 0.04845 0.05502 0.05759 0.06202 Eigenvalues --- 0.06341 0.06803 0.07057 0.07271 0.07492 Eigenvalues --- 0.07767 0.09374 0.10005 0.12100 0.12625 Eigenvalues --- 0.16103 0.17548 0.21156 0.28268 0.33652 Eigenvalues --- 0.35360 0.35522 0.35550 0.35833 0.36070 Eigenvalues --- 0.36079 0.36243 0.36270 0.36617 0.40019 Eigenvalues --- 0.44492 0.466091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.56835 -0.54943 -0.23689 0.23648 -0.23141 R4 D9 D1 D24 D6 1 0.22991 -0.10945 -0.10678 0.10374 -0.10013 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05996 -0.23141 -0.00017 -0.20791 2 R2 0.00430 0.00155 0.00076 0.00272 3 R3 0.00345 0.00287 0.00002 0.01070 4 R4 -0.06052 0.22991 -0.00013 0.01618 5 R5 0.00000 0.00036 0.00008 0.01684 6 R6 0.58112 -0.54943 -0.00002 0.01932 7 R7 -0.00429 -0.00159 0.00004 0.02496 8 R8 -0.00344 -0.00330 -0.00005 0.03504 9 R9 -0.05973 0.23648 -0.00002 0.04091 10 R10 -0.00344 -0.00328 0.00012 0.04270 11 R11 -0.00429 -0.00221 -0.00021 0.04566 12 R12 0.06035 -0.23689 -0.00014 0.04845 13 R13 0.00000 0.00204 0.00005 0.05502 14 R14 0.00345 0.00265 0.00010 0.05759 15 R15 0.00430 0.00226 0.00008 0.06202 16 R16 -0.58097 0.56835 -0.00001 0.06341 17 A1 -0.04630 0.03930 -0.00001 0.06803 18 A2 -0.01866 0.03472 0.00011 0.07057 19 A3 -0.01826 -0.00650 -0.00007 0.07271 20 A4 0.00287 -0.00004 0.00006 0.07492 21 A5 -0.01170 0.00952 0.00011 0.07767 22 A6 0.00887 -0.01320 0.00000 0.09374 23 A7 -0.10895 0.08733 -0.00029 0.10005 24 A8 0.04595 -0.04820 0.00011 0.12100 25 A9 0.02018 -0.03069 -0.00013 0.12625 26 A10 -0.04484 0.02554 0.00005 0.16103 27 A11 -0.00815 0.02621 0.00008 0.17548 28 A12 0.01843 0.00774 0.00041 0.21156 29 A13 -0.10894 0.09226 0.00020 0.28268 30 A14 -0.00797 0.01792 0.00011 0.33652 31 A15 -0.04481 0.00325 0.00000 0.35360 32 A16 0.01859 -0.02937 -0.00001 0.35522 33 A17 0.04576 -0.03642 -0.00002 0.35550 34 A18 0.01816 0.00843 0.00009 0.35833 35 A19 -0.00286 0.00592 -0.00003 0.36070 36 A20 0.01187 -0.00206 -0.00002 0.36079 37 A21 -0.00901 -0.00103 -0.00004 0.36243 38 A22 -0.02030 0.03842 -0.00004 0.36270 39 A23 -0.04541 0.02696 -0.00011 0.36617 40 A24 -0.01839 0.00199 0.00003 0.40019 41 A25 0.10903 -0.07653 0.00036 0.44492 42 A26 0.04494 -0.01167 -0.00037 0.46609 43 A27 0.00783 -0.04636 0.000001000.00000 44 A28 0.10863 -0.09852 0.000001000.00000 45 A29 0.00848 -0.03485 0.000001000.00000 46 A30 0.04475 0.00380 0.000001000.00000 47 D1 0.16550 -0.10678 0.000001000.00000 48 D2 0.16364 -0.09286 0.000001000.00000 49 D3 -0.01350 0.03226 0.000001000.00000 50 D4 -0.01537 0.04618 0.000001000.00000 51 D5 0.05540 -0.03031 0.000001000.00000 52 D6 0.16554 -0.10013 0.000001000.00000 53 D7 -0.01301 0.04317 0.000001000.00000 54 D8 0.05309 -0.03963 0.000001000.00000 55 D9 0.16323 -0.10945 0.000001000.00000 56 D10 -0.01533 0.03385 0.000001000.00000 57 D11 0.00219 -0.00161 0.000001000.00000 58 D12 0.00121 -0.01178 0.000001000.00000 59 D13 0.01264 0.00123 0.000001000.00000 60 D14 -0.01100 -0.00811 0.000001000.00000 61 D15 -0.01198 -0.01828 0.000001000.00000 62 D16 -0.00055 -0.00527 0.000001000.00000 63 D17 0.00093 0.00882 0.000001000.00000 64 D18 -0.00005 -0.00135 0.000001000.00000 65 D19 0.01138 0.01166 0.000001000.00000 66 D20 -0.05437 0.05170 0.000001000.00000 67 D21 -0.05261 0.04334 0.000001000.00000 68 D22 0.01355 -0.01466 0.000001000.00000 69 D23 0.01531 -0.02301 0.000001000.00000 70 D24 -0.16553 0.10374 0.000001000.00000 71 D25 -0.16377 0.09538 0.000001000.00000 72 D26 0.01272 -0.04754 0.000001000.00000 73 D27 -0.16591 0.09181 0.000001000.00000 74 D28 0.01514 -0.03938 0.000001000.00000 75 D29 -0.16349 0.09998 0.000001000.00000 76 D30 0.05432 -0.05673 0.000001000.00000 77 D31 0.05245 -0.04280 0.000001000.00000 78 D32 -0.00229 0.01013 0.000001000.00000 79 D33 -0.00101 -0.00404 0.000001000.00000 80 D34 0.01076 0.00152 0.000001000.00000 81 D35 -0.01275 0.00173 0.000001000.00000 82 D36 -0.01147 -0.01244 0.000001000.00000 83 D37 0.00029 -0.00688 0.000001000.00000 84 D38 -0.00120 0.02012 0.000001000.00000 85 D39 0.00008 0.00595 0.000001000.00000 86 D40 0.01185 0.01151 0.000001000.00000 87 D41 -0.05588 0.04042 0.000001000.00000 88 D42 -0.05346 0.04859 0.000001000.00000 RFO step: Lambda0=1.437324472D-07 Lambda=-2.05771626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03380378 RMS(Int)= 0.00045367 Iteration 2 RMS(Cart)= 0.00058833 RMS(Int)= 0.00014023 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 0.00023 0.00000 0.00231 0.00232 2.61139 R2 2.02926 -0.00001 0.00000 0.00010 0.00010 2.02936 R3 2.03036 -0.00004 0.00000 -0.00043 -0.00043 2.02993 R4 2.61262 -0.00052 0.00000 -0.00349 -0.00351 2.60911 R5 2.03397 0.00002 0.00000 0.00028 0.00028 2.03425 R6 4.04871 -0.00002 0.00000 -0.00687 -0.00688 4.04183 R7 2.02963 0.00000 0.00000 -0.00027 -0.00027 2.02936 R8 2.02979 -0.00003 0.00000 0.00020 0.00020 2.02999 R9 2.60880 0.00001 0.00000 0.00171 0.00173 2.61053 R10 2.03023 -0.00005 0.00000 -0.00032 -0.00032 2.02991 R11 2.02917 0.00000 0.00000 0.00022 0.00022 2.02939 R12 2.61172 -0.00016 0.00000 -0.00178 -0.00179 2.60993 R13 2.03403 -0.00008 0.00000 0.00002 0.00002 2.03405 R14 2.02971 -0.00003 0.00000 0.00021 0.00021 2.02993 R15 2.02955 0.00002 0.00000 -0.00008 -0.00008 2.02947 R16 4.04695 -0.00006 0.00000 -0.00229 -0.00228 4.04468 A1 2.09345 -0.00004 0.00000 -0.00579 -0.00575 2.08769 A2 2.07160 -0.00005 0.00000 0.00201 0.00205 2.07365 A3 2.00184 0.00003 0.00000 0.00002 -0.00002 2.00182 A4 2.12386 0.00017 0.00000 -0.00065 -0.00090 2.12297 A5 2.04919 0.00004 0.00000 0.00186 0.00196 2.05115 A6 2.05074 -0.00019 0.00000 -0.00182 -0.00173 2.04901 A7 1.80825 -0.00011 0.00000 -0.00373 -0.00426 1.80399 A8 2.08360 -0.00002 0.00000 0.00548 0.00555 2.08914 A9 2.07826 0.00003 0.00000 -0.00388 -0.00385 2.07441 A10 1.77069 0.00003 0.00000 -0.00770 -0.00744 1.76325 A11 1.58672 0.00009 0.00000 0.00843 0.00857 1.59529 A12 2.00119 -0.00001 0.00000 -0.00009 -0.00011 2.00108 A13 1.79899 0.00004 0.00000 0.00571 0.00522 1.80421 A14 1.59830 0.00014 0.00000 0.00060 0.00069 1.59899 A15 1.75713 0.00001 0.00000 0.00530 0.00557 1.76270 A16 2.07170 -0.00010 0.00000 0.00144 0.00146 2.07315 A17 2.09382 0.00002 0.00000 -0.00563 -0.00558 2.08824 A18 2.00325 -0.00001 0.00000 -0.00156 -0.00161 2.00163 A19 2.12255 0.00019 0.00000 0.00122 0.00094 2.12350 A20 2.05045 0.00003 0.00000 0.00171 0.00182 2.05227 A21 2.05263 -0.00026 0.00000 -0.00479 -0.00468 2.04795 A22 2.07825 -0.00002 0.00000 -0.00352 -0.00350 2.07476 A23 2.08428 0.00000 0.00000 0.00308 0.00316 2.08744 A24 2.00176 -0.00002 0.00000 0.00052 0.00050 2.00225 A25 1.80207 -0.00002 0.00000 0.00352 0.00307 1.80515 A26 1.75780 0.00001 0.00000 0.00635 0.00661 1.76442 A27 1.59806 0.00014 0.00000 -0.00218 -0.00210 1.59596 A28 1.80604 -0.00009 0.00000 -0.00378 -0.00425 1.80179 A29 1.58838 0.00006 0.00000 0.00736 0.00748 1.59585 A30 1.76896 0.00011 0.00000 -0.00361 -0.00338 1.76559 D1 3.08542 0.00005 0.00000 -0.01295 -0.01313 3.07229 D2 0.31645 0.00004 0.00000 -0.01074 -0.01079 0.30566 D3 -0.58178 -0.00007 0.00000 -0.02078 -0.02081 -0.60259 D4 2.93243 -0.00008 0.00000 -0.01857 -0.01847 2.91396 D5 -1.10260 -0.00014 0.00000 -0.02873 -0.02860 -1.13119 D6 -3.05319 -0.00009 0.00000 -0.01917 -0.01900 -3.07218 D7 0.62212 -0.00009 0.00000 -0.02221 -0.02222 0.59991 D8 1.66606 -0.00008 0.00000 -0.03020 -0.03018 1.63588 D9 -0.28453 -0.00003 0.00000 -0.02063 -0.02058 -0.30511 D10 -2.89241 -0.00003 0.00000 -0.02368 -0.02380 -2.91621 D11 -0.05364 0.00025 0.00000 0.05539 0.05538 0.00174 D12 2.04026 0.00019 0.00000 0.05800 0.05797 2.09823 D13 -2.22561 0.00021 0.00000 0.05718 0.05715 -2.16846 D14 2.11647 0.00020 0.00000 0.05660 0.05661 2.17308 D15 -2.07282 0.00013 0.00000 0.05921 0.05920 -2.01361 D16 -0.05550 0.00015 0.00000 0.05838 0.05839 0.00288 D17 -2.15256 0.00021 0.00000 0.05758 0.05760 -2.09496 D18 -0.05865 0.00015 0.00000 0.06020 0.06019 0.00154 D19 1.95866 0.00017 0.00000 0.05937 0.05937 2.01803 D20 1.15815 -0.00012 0.00000 -0.02530 -0.02547 1.13268 D21 -1.61684 0.00005 0.00000 -0.01861 -0.01865 -1.63549 D22 -0.57266 -0.00028 0.00000 -0.02985 -0.02987 -0.60253 D23 2.93553 -0.00010 0.00000 -0.02316 -0.02305 2.91248 D24 3.09020 -0.00007 0.00000 -0.01731 -0.01749 3.07270 D25 0.31520 0.00010 0.00000 -0.01062 -0.01068 0.30453 D26 0.61476 0.00008 0.00000 -0.01769 -0.01769 0.59707 D27 -3.05782 0.00000 0.00000 -0.01737 -0.01722 -3.07503 D28 -2.89387 -0.00004 0.00000 -0.02308 -0.02319 -2.91706 D29 -0.28326 -0.00012 0.00000 -0.02276 -0.02272 -0.30598 D30 1.15054 0.00007 0.00000 -0.02062 -0.02080 1.12974 D31 -1.61843 0.00005 0.00000 -0.01841 -0.01847 -1.63690 D32 -0.04889 0.00014 0.00000 0.05140 0.05137 0.00248 D33 -2.14792 0.00016 0.00000 0.05355 0.05356 -2.09436 D34 2.12033 0.00015 0.00000 0.05173 0.05172 2.17205 D35 -2.22193 0.00019 0.00000 0.05375 0.05372 -2.16821 D36 1.96222 0.00021 0.00000 0.05590 0.05590 2.01813 D37 -0.05271 0.00020 0.00000 0.05408 0.05407 0.00136 D38 2.04535 0.00013 0.00000 0.05345 0.05341 2.09877 D39 -0.05368 0.00015 0.00000 0.05560 0.05560 0.00192 D40 -2.06861 0.00014 0.00000 0.05377 0.05376 -2.01485 D41 -1.11060 0.00007 0.00000 -0.02303 -0.02289 -1.13349 D42 1.66395 -0.00005 0.00000 -0.02842 -0.02839 1.63556 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.090379 0.001800 NO RMS Displacement 0.033810 0.001200 NO Predicted change in Energy=-1.098549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630744 2.713627 -0.065841 2 6 0 1.377651 1.552475 -0.124807 3 6 0 0.837422 0.366196 -0.579971 4 6 0 -0.663281 -0.084266 0.875928 5 6 0 -0.572531 0.969264 1.764857 6 6 0 -0.873733 2.263519 1.388480 7 1 0 1.063817 3.602510 0.353174 8 1 0 2.251880 1.491073 0.500306 9 1 0 0.055366 0.839306 2.629400 10 1 0 -1.655378 2.426159 0.669825 11 1 0 -0.733012 3.065884 2.088319 12 1 0 -0.113060 2.889599 -0.820613 13 1 0 1.426077 -0.531573 -0.552732 14 1 0 0.104325 0.397702 -1.364530 15 1 0 -1.435760 -0.066296 0.129726 16 1 0 -0.360658 -1.067333 1.184598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381890 0.000000 3 C 2.411945 1.380682 0.000000 4 C 3.223296 2.801035 2.138847 0.000000 5 C 2.800381 2.777441 2.801763 1.381433 0.000000 6 C 2.140350 2.804344 3.225319 2.412280 1.381115 7 H 1.073890 2.128286 3.375758 4.104687 3.406533 8 H 2.107900 1.076481 2.105478 3.334808 3.138260 9 H 3.332937 3.137309 3.336991 2.108104 1.076373 10 H 2.418718 3.254847 3.466913 2.707207 2.119951 11 H 2.573776 3.412218 4.107839 3.376122 2.127486 12 H 1.074193 2.119968 2.707192 3.467689 3.253222 13 H 3.376527 2.128079 1.073893 2.570324 3.408543 14 H 2.706884 2.119382 1.074224 2.416850 3.252366 15 H 3.469389 3.255840 2.420346 1.074181 2.119246 16 H 4.103917 3.405826 2.569845 1.073907 2.128219 6 7 8 9 10 6 C 0.000000 7 H 2.572713 0.000000 8 H 3.339907 2.427202 0.000000 9 H 2.105110 3.719338 3.127702 0.000000 10 H 1.074190 2.979612 4.021167 3.047077 0.000000 11 H 1.073949 2.554856 3.729798 2.423212 1.808903 12 H 2.418819 1.808606 3.048547 4.016797 2.194294 13 H 4.107306 4.247651 2.425270 3.726140 4.442768 14 H 3.466545 3.760576 3.047141 4.018569 3.368945 15 H 2.707097 4.444992 4.020127 3.048269 2.559741 16 H 3.376297 4.952557 3.720087 2.428127 3.761086 11 12 13 14 15 11 H 0.000000 12 H 2.979479 0.000000 13 H 4.957671 3.761000 0.000000 14 H 4.443253 2.559815 1.808203 0.000000 15 H 3.760385 3.374907 2.978648 2.195440 0.000000 16 H 4.247215 4.442913 2.549073 2.976674 1.808500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060777 1.213463 0.177739 2 6 0 -1.389466 0.008681 -0.413941 3 6 0 -1.078258 -1.198418 0.179644 4 6 0 1.060535 -1.213402 0.177502 5 6 0 1.387917 -0.009152 -0.414916 6 6 0 1.079522 1.198803 0.179404 7 1 0 -1.260716 2.131842 -0.341726 8 1 0 -1.565494 0.007696 -1.475932 9 1 0 1.562172 -0.007254 -1.477088 10 1 0 1.106102 1.271538 1.250799 11 1 0 1.294081 2.114886 -0.338401 12 1 0 -1.088125 1.288623 1.248950 13 1 0 -1.290611 -2.115702 -0.336828 14 1 0 -1.104005 -1.271142 1.251094 15 1 0 1.091368 -1.288159 1.248635 16 1 0 1.258403 -2.132178 -0.342090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5362525 3.7610337 2.3819229 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8762113576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602797651 A.U. after 13 cycles Convg = 0.7218D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547838 -0.000208839 -0.000076651 2 6 0.000079568 0.000813415 0.000259802 3 6 -0.000513643 -0.000671090 -0.000288891 4 6 0.000104773 -0.000154268 0.000309091 5 6 -0.000254903 0.000068736 0.000215830 6 6 0.000073225 0.000046787 -0.000037684 7 1 -0.000035976 0.000047853 0.000040829 8 1 -0.000044617 0.000213917 -0.000058936 9 1 -0.000001748 -0.000306357 -0.000056378 10 1 -0.000054838 0.000036376 -0.000006474 11 1 0.000073371 0.000090532 -0.000133648 12 1 -0.000109965 0.000017153 0.000039853 13 1 0.000081224 0.000019833 0.000032143 14 1 -0.000017895 0.000012042 -0.000061427 15 1 0.000098557 -0.000002983 -0.000221482 16 1 -0.000024971 -0.000023107 0.000044021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813415 RMS 0.000224339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000844213 RMS 0.000139204 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20758 0.00296 0.00794 0.01578 0.01659 Eigenvalues --- 0.01943 0.02523 0.03577 0.04092 0.04355 Eigenvalues --- 0.04578 0.04925 0.05526 0.05791 0.06212 Eigenvalues --- 0.06516 0.06811 0.07164 0.07325 0.07490 Eigenvalues --- 0.07760 0.09361 0.10604 0.12030 0.12295 Eigenvalues --- 0.15810 0.17542 0.20945 0.28351 0.33653 Eigenvalues --- 0.35360 0.35524 0.35550 0.35834 0.36072 Eigenvalues --- 0.36079 0.36248 0.36273 0.36588 0.40060 Eigenvalues --- 0.44702 0.467451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R9 R1 1 0.57012 -0.54594 -0.23652 0.23620 -0.23230 R4 D9 D1 D6 D24 1 0.23140 -0.11114 -0.10522 -0.10348 0.10191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06021 -0.23230 0.00024 -0.20758 2 R2 0.00429 0.00154 -0.00003 0.00296 3 R3 0.00344 0.00279 0.00000 0.00794 4 R4 -0.06012 0.23140 -0.00002 0.01578 5 R5 0.00000 0.00041 0.00003 0.01659 6 R6 0.58097 -0.54594 0.00003 0.01943 7 R7 -0.00430 -0.00161 0.00010 0.02523 8 R8 -0.00345 -0.00313 -0.00002 0.03577 9 R9 -0.06017 0.23620 0.00000 0.04092 10 R10 -0.00345 -0.00325 0.00007 0.04355 11 R11 -0.00430 -0.00219 0.00008 0.04578 12 R12 0.06004 -0.23652 0.00010 0.04925 13 R13 0.00000 0.00197 -0.00006 0.05526 14 R14 0.00344 0.00257 -0.00011 0.05791 15 R15 0.00429 0.00215 -0.00001 0.06212 16 R16 -0.58111 0.57012 0.00011 0.06516 17 A1 -0.04614 0.04029 0.00001 0.06811 18 A2 -0.01985 0.03597 -0.00014 0.07164 19 A3 -0.01858 -0.00582 0.00016 0.07325 20 A4 -0.00009 0.00224 -0.00008 0.07490 21 A5 -0.01028 0.00796 -0.00008 0.07760 22 A6 0.01035 -0.01328 -0.00007 0.09361 23 A7 -0.10881 0.08741 -0.00059 0.10604 24 A8 0.04597 -0.04832 -0.00006 0.12030 25 A9 0.01959 -0.03154 -0.00027 0.12295 26 A10 -0.04487 0.02582 0.00025 0.15810 27 A11 -0.00815 0.02723 -0.00004 0.17542 28 A12 0.01843 0.00846 0.00004 0.20945 29 A13 -0.10897 0.09026 -0.00038 0.28351 30 A14 -0.00827 0.01586 -0.00009 0.33653 31 A15 -0.04483 0.00309 0.00000 0.35360 32 A16 0.02008 -0.02766 0.00002 0.35524 33 A17 0.04591 -0.03710 0.00003 0.35550 34 A18 0.01865 0.00826 -0.00008 0.35834 35 A19 0.00008 0.00384 0.00005 0.36072 36 A20 0.01032 -0.00291 0.00002 0.36079 37 A21 -0.01042 0.00169 0.00007 0.36248 38 A22 -0.01961 0.03783 0.00010 0.36273 39 A23 -0.04593 0.02816 -0.00007 0.36588 40 A24 -0.01853 0.00268 -0.00006 0.40060 41 A25 0.10909 -0.07713 -0.00052 0.44702 42 A26 0.04485 -0.01180 0.00075 0.46745 43 A27 0.00813 -0.04941 0.000001000.00000 44 A28 0.10883 -0.09952 0.000001000.00000 45 A29 0.00816 -0.03463 0.000001000.00000 46 A30 0.04497 0.00180 0.000001000.00000 47 D1 0.16547 -0.10522 0.000001000.00000 48 D2 0.16339 -0.09322 0.000001000.00000 49 D3 -0.01316 0.03724 0.000001000.00000 50 D4 -0.01525 0.04925 0.000001000.00000 51 D5 0.05504 -0.03279 0.000001000.00000 52 D6 0.16566 -0.10348 0.000001000.00000 53 D7 -0.01310 0.04132 0.000001000.00000 54 D8 0.05291 -0.04044 0.000001000.00000 55 D9 0.16353 -0.11114 0.000001000.00000 56 D10 -0.01523 0.03367 0.000001000.00000 57 D11 -0.00003 0.00129 0.000001000.00000 58 D12 -0.00011 -0.00752 0.000001000.00000 59 D13 0.01157 0.00498 0.000001000.00000 60 D14 -0.01166 -0.00623 0.000001000.00000 61 D15 -0.01173 -0.01504 0.000001000.00000 62 D16 -0.00005 -0.00255 0.000001000.00000 63 D17 0.00001 0.01174 0.000001000.00000 64 D18 -0.00006 0.00293 0.000001000.00000 65 D19 0.01162 0.01542 0.000001000.00000 66 D20 -0.05518 0.05230 0.000001000.00000 67 D21 -0.05300 0.04410 0.000001000.00000 68 D22 0.01296 -0.01119 0.000001000.00000 69 D23 0.01514 -0.01938 0.000001000.00000 70 D24 -0.16571 0.10191 0.000001000.00000 71 D25 -0.16353 0.09372 0.000001000.00000 72 D26 0.01319 -0.04968 0.000001000.00000 73 D27 -0.16548 0.09264 0.000001000.00000 74 D28 0.01523 -0.04244 0.000001000.00000 75 D29 -0.16344 0.09987 0.000001000.00000 76 D30 0.05495 -0.05554 0.000001000.00000 77 D31 0.05286 -0.04353 0.000001000.00000 78 D32 0.00004 0.00815 0.000001000.00000 79 D33 0.00009 -0.00482 0.000001000.00000 80 D34 0.01174 0.00019 0.000001000.00000 81 D35 -0.01176 -0.00040 0.000001000.00000 82 D36 -0.01171 -0.01337 0.000001000.00000 83 D37 -0.00006 -0.00835 0.000001000.00000 84 D38 0.00000 0.01834 0.000001000.00000 85 D39 0.00005 0.00537 0.000001000.00000 86 D40 0.01169 0.01038 0.000001000.00000 87 D41 -0.05500 0.03844 0.000001000.00000 88 D42 -0.05296 0.04567 0.000001000.00000 RFO step: Lambda0=2.763961075D-07 Lambda=-9.35296363D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00211732 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00041 0.00000 -0.00087 -0.00087 2.61052 R2 2.02936 0.00004 0.00000 0.00007 0.00007 2.02943 R3 2.02993 0.00005 0.00000 0.00014 0.00014 2.03007 R4 2.60911 0.00084 0.00000 0.00158 0.00158 2.61069 R5 2.03425 -0.00008 0.00000 -0.00023 -0.00023 2.03402 R6 4.04183 0.00006 0.00000 0.00235 0.00235 4.04418 R7 2.02936 0.00003 0.00000 0.00007 0.00007 2.02944 R8 2.02999 0.00006 0.00000 0.00011 0.00011 2.03010 R9 2.61053 0.00006 0.00000 0.00007 0.00007 2.61060 R10 2.02991 0.00008 0.00000 0.00011 0.00011 2.03002 R11 2.02939 0.00003 0.00000 0.00006 0.00006 2.02945 R12 2.60993 0.00029 0.00000 0.00060 0.00060 2.61053 R13 2.03405 -0.00001 0.00000 0.00000 0.00000 2.03405 R14 2.02993 0.00005 0.00000 0.00009 0.00009 2.03002 R15 2.02947 -0.00001 0.00000 -0.00004 -0.00004 2.02943 R16 4.04468 0.00005 0.00000 -0.00076 -0.00076 4.04392 A1 2.08769 0.00000 0.00000 0.00084 0.00084 2.08854 A2 2.07365 0.00007 0.00000 0.00046 0.00046 2.07411 A3 2.00182 -0.00002 0.00000 -0.00038 -0.00038 2.00144 A4 2.12297 0.00008 0.00000 0.00070 0.00070 2.12366 A5 2.05115 -0.00021 0.00000 -0.00152 -0.00152 2.04963 A6 2.04901 0.00014 0.00000 0.00098 0.00098 2.04999 A7 1.80399 0.00004 0.00000 0.00059 0.00059 1.80459 A8 2.08914 -0.00002 0.00000 -0.00077 -0.00077 2.08837 A9 2.07441 -0.00003 0.00000 -0.00033 -0.00033 2.07408 A10 1.76325 0.00000 0.00000 0.00136 0.00136 1.76461 A11 1.59529 0.00002 0.00000 -0.00054 -0.00054 1.59475 A12 2.00108 0.00003 0.00000 0.00039 0.00039 2.00147 A13 1.80421 -0.00003 0.00000 -0.00056 -0.00056 1.80365 A14 1.59899 -0.00026 0.00000 -0.00350 -0.00350 1.59549 A15 1.76270 0.00018 0.00000 0.00081 0.00081 1.76350 A16 2.07315 0.00014 0.00000 0.00168 0.00167 2.07483 A17 2.08824 -0.00008 0.00000 -0.00019 -0.00019 2.08804 A18 2.00163 0.00000 0.00000 0.00016 0.00016 2.00179 A19 2.12350 0.00004 0.00000 -0.00006 -0.00006 2.12344 A20 2.05227 -0.00032 0.00000 -0.00247 -0.00247 2.04980 A21 2.04795 0.00026 0.00000 0.00260 0.00260 2.05054 A22 2.07476 -0.00005 0.00000 -0.00043 -0.00043 2.07433 A23 2.08744 0.00009 0.00000 0.00063 0.00063 2.08807 A24 2.00225 -0.00002 0.00000 -0.00031 -0.00031 2.00194 A25 1.80515 -0.00007 0.00000 -0.00063 -0.00063 1.80452 A26 1.76442 0.00007 0.00000 -0.00039 -0.00039 1.76403 A27 1.59596 -0.00012 0.00000 -0.00088 -0.00088 1.59508 A28 1.80179 0.00018 0.00000 0.00206 0.00206 1.80385 A29 1.59585 -0.00004 0.00000 -0.00045 -0.00046 1.59540 A30 1.76559 -0.00018 0.00000 -0.00158 -0.00158 1.76401 D1 3.07229 -0.00007 0.00000 -0.00037 -0.00037 3.07192 D2 0.30566 -0.00010 0.00000 -0.00104 -0.00104 0.30462 D3 -0.60259 0.00005 0.00000 0.00142 0.00142 -0.60118 D4 2.91396 0.00002 0.00000 0.00075 0.00075 2.91471 D5 -1.13119 0.00000 0.00000 0.00140 0.00140 -1.12979 D6 -3.07218 -0.00001 0.00000 -0.00034 -0.00033 -3.07252 D7 0.59991 0.00004 0.00000 0.00100 0.00100 0.60091 D8 1.63588 -0.00004 0.00000 0.00156 0.00156 1.63743 D9 -0.30511 -0.00005 0.00000 -0.00018 -0.00018 -0.30529 D10 -2.91621 0.00000 0.00000 0.00116 0.00116 -2.91505 D11 0.00174 -0.00007 0.00000 -0.00243 -0.00243 -0.00069 D12 2.09823 0.00000 0.00000 -0.00180 -0.00180 2.09644 D13 -2.16846 -0.00004 0.00000 -0.00233 -0.00233 -2.17079 D14 2.17308 -0.00008 0.00000 -0.00247 -0.00247 2.17061 D15 -2.01361 -0.00001 0.00000 -0.00184 -0.00184 -2.01545 D16 0.00288 -0.00005 0.00000 -0.00237 -0.00237 0.00051 D17 -2.09496 -0.00005 0.00000 -0.00203 -0.00203 -2.09698 D18 0.00154 0.00002 0.00000 -0.00140 -0.00139 0.00014 D19 2.01803 -0.00002 0.00000 -0.00193 -0.00193 2.01610 D20 1.13268 -0.00021 0.00000 -0.00082 -0.00082 1.13186 D21 -1.63549 -0.00020 0.00000 -0.00156 -0.00156 -1.63705 D22 -0.60253 0.00006 0.00000 0.00312 0.00312 -0.59941 D23 2.91248 0.00007 0.00000 0.00238 0.00238 2.91486 D24 3.07270 -0.00006 0.00000 -0.00030 -0.00030 3.07240 D25 0.30453 -0.00005 0.00000 -0.00104 -0.00104 0.30348 D26 0.59707 0.00010 0.00000 0.00221 0.00221 0.59929 D27 -3.07503 0.00012 0.00000 0.00190 0.00190 -3.07314 D28 -2.91706 -0.00003 0.00000 0.00192 0.00192 -2.91513 D29 -0.30598 -0.00001 0.00000 0.00161 0.00160 -0.30437 D30 1.12974 -0.00011 0.00000 0.00015 0.00015 1.12989 D31 -1.63690 -0.00014 0.00000 -0.00051 -0.00051 -1.63741 D32 0.00248 -0.00007 0.00000 -0.00205 -0.00205 0.00044 D33 -2.09436 -0.00003 0.00000 -0.00182 -0.00182 -2.09618 D34 2.17205 0.00002 0.00000 -0.00120 -0.00120 2.17085 D35 -2.16821 -0.00008 0.00000 -0.00256 -0.00256 -2.17077 D36 2.01813 -0.00004 0.00000 -0.00233 -0.00233 2.01580 D37 0.00136 0.00001 0.00000 -0.00171 -0.00171 -0.00035 D38 2.09877 -0.00005 0.00000 -0.00193 -0.00193 2.09684 D39 0.00192 -0.00001 0.00000 -0.00169 -0.00169 0.00022 D40 -2.01485 0.00005 0.00000 -0.00108 -0.00108 -2.01593 D41 -1.13349 0.00006 0.00000 0.00167 0.00167 -1.13183 D42 1.63556 -0.00007 0.00000 0.00138 0.00138 1.63694 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.008547 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-4.538561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630449 2.714107 -0.066771 2 6 0 1.377422 1.553520 -0.125211 3 6 0 0.837800 0.365552 -0.579232 4 6 0 -0.664996 -0.084695 0.876398 5 6 0 -0.573290 0.968608 1.765560 6 6 0 -0.872059 2.263685 1.388899 7 1 0 1.062624 3.603848 0.351448 8 1 0 2.251974 1.494645 0.499477 9 1 0 0.053652 0.834783 2.630205 10 1 0 -1.654265 2.427354 0.671018 11 1 0 -0.729215 3.066413 2.087862 12 1 0 -0.114923 2.889068 -0.820338 13 1 0 1.428079 -0.531175 -0.551299 14 1 0 0.105015 0.395862 -1.364212 15 1 0 -1.434410 -0.065529 0.126981 16 1 0 -0.363987 -1.068204 1.185336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381430 0.000000 3 C 2.412742 1.381518 0.000000 4 C 3.225064 2.803291 2.140088 0.000000 5 C 2.802355 2.778923 2.802303 1.381472 0.000000 6 C 2.139950 2.803039 3.224914 2.412555 1.381435 7 H 1.073928 2.128414 3.376873 4.106773 3.408873 8 H 2.106436 1.076357 2.106739 3.338428 3.140350 9 H 3.337399 3.140265 3.336997 2.106593 1.076371 10 H 2.417949 3.254027 3.467642 2.707623 2.120017 11 H 2.572013 3.409466 4.106529 3.376574 2.128139 12 H 1.074269 2.119902 2.708126 3.467674 3.253481 13 H 3.376809 2.128396 1.073931 2.572669 3.409202 14 H 2.708079 2.119979 1.074284 2.417475 3.253245 15 H 3.468078 3.254431 2.418163 1.074240 2.120356 16 H 4.106405 3.409322 2.571702 1.073937 2.128162 6 7 8 9 10 6 C 0.000000 7 H 2.572030 0.000000 8 H 3.337975 2.425944 0.000000 9 H 2.107022 3.725382 3.131779 0.000000 10 H 1.074238 2.977877 4.019712 3.048225 0.000000 11 H 1.073930 2.552382 3.725709 2.426352 1.808747 12 H 2.417662 1.808483 3.047710 4.019297 2.192464 13 H 4.106853 4.248167 2.426289 3.725165 4.443849 14 H 3.467428 3.761871 3.047966 4.018787 3.371080 15 H 2.708121 4.444085 4.020240 3.048118 2.561011 16 H 3.376546 4.955670 3.725836 2.425578 3.761418 11 12 13 14 15 11 H 0.000000 12 H 2.977656 0.000000 13 H 4.955979 3.761821 0.000000 14 H 4.443489 2.561298 1.808514 0.000000 15 H 3.761837 3.371662 2.978378 2.192343 0.000000 16 H 4.247706 4.443509 2.552607 2.977188 1.808668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070302 -1.205961 0.178470 2 6 0 1.389849 0.000453 -0.413816 3 6 0 1.069342 1.206780 0.178335 4 6 0 -1.070746 1.205875 0.178527 5 6 0 -1.389074 -0.000541 -0.414510 6 6 0 -1.069648 -1.206680 0.178414 7 1 0 1.276851 -2.123666 -0.339677 8 1 0 1.566592 0.000249 -1.475563 9 1 0 -1.565187 -0.000175 -1.476376 10 1 0 -1.096078 -1.280692 1.249774 11 1 0 -1.275532 -2.124346 -0.340072 12 1 0 1.096386 -1.280199 1.249853 13 1 0 1.275749 2.124500 -0.339849 14 1 0 1.095135 1.281099 1.249735 15 1 0 -1.097208 1.280319 1.249858 16 1 0 -1.276858 2.123360 -0.340201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349578 3.7592321 2.3805958 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8384709817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602802053 A.U. after 14 cycles Convg = 0.9499D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078319 0.000029269 -0.000086065 2 6 -0.000010996 -0.000059081 0.000060345 3 6 -0.000009786 0.000098919 -0.000099350 4 6 0.000185010 0.000003546 0.000062975 5 6 -0.000233407 -0.000099510 -0.000081401 6 6 0.000124055 -0.000023821 0.000071674 7 1 0.000033575 -0.000024503 0.000017654 8 1 0.000046783 -0.000020436 -0.000039177 9 1 -0.000027770 0.000049623 0.000001931 10 1 -0.000017051 0.000006763 0.000024634 11 1 0.000002657 0.000018870 -0.000020937 12 1 -0.000001289 0.000009973 0.000006853 13 1 -0.000001485 0.000001046 0.000054316 14 1 0.000025462 -0.000005660 -0.000001742 15 1 -0.000013872 0.000020352 0.000029021 16 1 -0.000023567 -0.000005349 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233407 RMS 0.000062698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072052 RMS 0.000024560 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20751 0.00088 0.00983 0.01620 0.01695 Eigenvalues --- 0.01934 0.02522 0.03656 0.04112 0.04345 Eigenvalues --- 0.04737 0.04885 0.05518 0.05760 0.06218 Eigenvalues --- 0.06531 0.06810 0.07151 0.07377 0.07482 Eigenvalues --- 0.07733 0.09270 0.10814 0.11697 0.12356 Eigenvalues --- 0.15345 0.17541 0.20768 0.28446 0.33665 Eigenvalues --- 0.35361 0.35526 0.35550 0.35837 0.36073 Eigenvalues --- 0.36079 0.36251 0.36275 0.36562 0.40081 Eigenvalues --- 0.44747 0.469381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56830 -0.54807 0.23689 -0.23582 -0.23231 R4 D9 D1 D24 D6 1 0.23185 -0.11200 -0.10569 0.10363 -0.10267 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06016 -0.23231 -0.00004 -0.20751 2 R2 0.00429 0.00149 -0.00002 0.00088 3 R3 0.00344 0.00278 -0.00001 0.00983 4 R4 -0.06015 0.23185 0.00001 0.01620 5 R5 0.00000 0.00037 -0.00004 0.01695 6 R6 0.58109 -0.54807 0.00001 0.01934 7 R7 -0.00429 -0.00166 0.00001 0.02522 8 R8 -0.00344 -0.00292 0.00004 0.03656 9 R9 -0.06010 0.23689 0.00001 0.04112 10 R10 -0.00344 -0.00319 0.00000 0.04345 11 R11 -0.00429 -0.00215 -0.00004 0.04737 12 R12 0.06011 -0.23582 0.00004 0.04885 13 R13 0.00000 0.00233 0.00000 0.05518 14 R14 0.00344 0.00252 -0.00001 0.05760 15 R15 0.00429 0.00216 0.00003 0.06218 16 R16 -0.58106 0.56830 0.00000 0.06531 17 A1 -0.04605 0.04093 0.00001 0.06810 18 A2 -0.01968 0.03502 0.00001 0.07151 19 A3 -0.01848 -0.00624 -0.00002 0.07377 20 A4 -0.00001 0.00124 -0.00001 0.07482 21 A5 -0.01030 0.00890 -0.00001 0.07733 22 A6 0.01031 -0.01383 -0.00005 0.09270 23 A7 -0.10894 0.08706 0.00002 0.10814 24 A8 0.04611 -0.04752 0.00007 0.11697 25 A9 0.01966 -0.03168 0.00004 0.12356 26 A10 -0.04488 0.02433 -0.00012 0.15345 27 A11 -0.00812 0.02873 -0.00002 0.17541 28 A12 0.01849 0.00777 0.00007 0.20768 29 A13 -0.10891 0.08956 0.00006 0.28446 30 A14 -0.00811 0.01828 -0.00003 0.33665 31 A15 -0.04490 0.00306 0.00000 0.35361 32 A16 0.01969 -0.02760 -0.00001 0.35526 33 A17 0.04586 -0.03776 0.00000 0.35550 34 A18 0.01845 0.00847 0.00001 0.35837 35 A19 0.00001 0.00209 0.00000 0.36073 36 A20 0.01034 -0.00114 0.00001 0.36079 37 A21 -0.01035 0.00191 0.00001 0.36251 38 A22 -0.01970 0.03701 -0.00001 0.36275 39 A23 -0.04593 0.02704 -0.00001 0.36562 40 A24 -0.01848 0.00398 -0.00005 0.40081 41 A25 0.10893 -0.07639 -0.00001 0.44747 42 A26 0.04488 -0.01235 -0.00008 0.46938 43 A27 0.00812 -0.04877 0.000001000.00000 44 A28 0.10888 -0.10124 0.000001000.00000 45 A29 0.00818 -0.03268 0.000001000.00000 46 A30 0.04489 0.00317 0.000001000.00000 47 D1 0.16557 -0.10569 0.000001000.00000 48 D2 0.16346 -0.09173 0.000001000.00000 49 D3 -0.01314 0.03587 0.000001000.00000 50 D4 -0.01526 0.04984 0.000001000.00000 51 D5 0.05494 -0.03377 0.000001000.00000 52 D6 0.16553 -0.10267 0.000001000.00000 53 D7 -0.01316 0.04182 0.000001000.00000 54 D8 0.05285 -0.04309 0.000001000.00000 55 D9 0.16344 -0.11200 0.000001000.00000 56 D10 -0.01525 0.03249 0.000001000.00000 57 D11 0.00001 0.00208 0.000001000.00000 58 D12 0.00006 -0.00648 0.000001000.00000 59 D13 0.01173 0.00675 0.000001000.00000 60 D14 -0.01178 -0.00515 0.000001000.00000 61 D15 -0.01174 -0.01371 0.000001000.00000 62 D16 -0.00006 -0.00049 0.000001000.00000 63 D17 -0.00005 0.01233 0.000001000.00000 64 D18 -0.00001 0.00377 0.000001000.00000 65 D19 0.01167 0.01699 0.000001000.00000 66 D20 -0.05501 0.05488 0.000001000.00000 67 D21 -0.05292 0.04589 0.000001000.00000 68 D22 0.01317 -0.01123 0.000001000.00000 69 D23 0.01526 -0.02022 0.000001000.00000 70 D24 -0.16558 0.10363 0.000001000.00000 71 D25 -0.16349 0.09465 0.000001000.00000 72 D26 0.01310 -0.05286 0.000001000.00000 73 D27 -0.16560 0.08849 0.000001000.00000 74 D28 0.01522 -0.04449 0.000001000.00000 75 D29 -0.16349 0.09686 0.000001000.00000 76 D30 0.05496 -0.05607 0.000001000.00000 77 D31 0.05285 -0.04211 0.000001000.00000 78 D32 -0.00001 0.01129 0.000001000.00000 79 D33 0.00004 -0.00098 0.000001000.00000 80 D34 0.01172 0.00203 0.000001000.00000 81 D35 -0.01177 0.00193 0.000001000.00000 82 D36 -0.01171 -0.01034 0.000001000.00000 83 D37 -0.00003 -0.00734 0.000001000.00000 84 D38 -0.00005 0.02095 0.000001000.00000 85 D39 0.00000 0.00868 0.000001000.00000 86 D40 0.01168 0.01169 0.000001000.00000 87 D41 -0.05506 0.03416 0.000001000.00000 88 D42 -0.05295 0.04253 0.000001000.00000 RFO step: Lambda0=6.171554684D-09 Lambda=-9.75198129D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284369 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00003 0.00000 0.00000 0.00000 2.61052 R2 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 R3 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03004 R4 2.61069 -0.00007 0.00000 -0.00009 -0.00009 2.61060 R5 2.03402 0.00002 0.00000 0.00007 0.00007 2.03409 R6 4.04418 0.00004 0.00000 -0.00003 -0.00003 4.04415 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03010 -0.00002 0.00000 -0.00015 -0.00015 2.02995 R9 2.61060 -0.00007 0.00000 -0.00040 -0.00040 2.61021 R10 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02999 R11 2.02945 0.00000 0.00000 -0.00005 -0.00005 2.02940 R12 2.61053 -0.00003 0.00000 0.00007 0.00007 2.61060 R13 2.03405 -0.00002 0.00000 -0.00003 -0.00003 2.03402 R14 2.03002 0.00000 0.00000 -0.00005 -0.00005 2.02996 R15 2.02943 0.00000 0.00000 0.00002 0.00002 2.02946 R16 4.04392 0.00003 0.00000 0.00070 0.00070 4.04462 A1 2.08854 -0.00003 0.00000 -0.00004 -0.00004 2.08850 A2 2.07411 0.00002 0.00000 0.00007 0.00007 2.07418 A3 2.00144 0.00001 0.00000 0.00025 0.00025 2.00169 A4 2.12366 0.00000 0.00000 0.00010 0.00009 2.12376 A5 2.04963 0.00003 0.00000 0.00062 0.00062 2.05025 A6 2.04999 -0.00003 0.00000 -0.00042 -0.00042 2.04958 A7 1.80459 0.00000 0.00000 0.00021 0.00021 1.80480 A8 2.08837 -0.00002 0.00000 -0.00042 -0.00042 2.08795 A9 2.07408 0.00002 0.00000 0.00039 0.00039 2.07447 A10 1.76461 -0.00002 0.00000 -0.00046 -0.00046 1.76415 A11 1.59475 0.00001 0.00000 0.00005 0.00005 1.59480 A12 2.00147 0.00001 0.00000 0.00016 0.00016 2.00163 A13 1.80365 0.00002 0.00000 0.00035 0.00035 1.80400 A14 1.59549 -0.00001 0.00000 -0.00029 -0.00029 1.59520 A15 1.76350 0.00002 0.00000 0.00001 0.00001 1.76351 A16 2.07483 -0.00004 0.00000 -0.00086 -0.00086 2.07396 A17 2.08804 0.00001 0.00000 0.00073 0.00073 2.08878 A18 2.00179 0.00000 0.00000 0.00004 0.00004 2.00183 A19 2.12344 0.00004 0.00000 0.00038 0.00038 2.12382 A20 2.04980 0.00002 0.00000 0.00099 0.00099 2.05080 A21 2.05054 -0.00007 0.00000 -0.00120 -0.00120 2.04935 A22 2.07433 0.00000 0.00000 0.00089 0.00089 2.07522 A23 2.08807 0.00001 0.00000 -0.00035 -0.00035 2.08772 A24 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A25 1.80452 0.00000 0.00000 -0.00019 -0.00020 1.80432 A26 1.76403 0.00001 0.00000 -0.00029 -0.00029 1.76374 A27 1.59508 -0.00001 0.00000 -0.00004 -0.00004 1.59505 A28 1.80385 0.00001 0.00000 0.00043 0.00042 1.80427 A29 1.59540 -0.00002 0.00000 -0.00088 -0.00088 1.59452 A30 1.76401 0.00001 0.00000 -0.00004 -0.00004 1.76397 D1 3.07192 0.00000 0.00000 0.00141 0.00141 3.07333 D2 0.30462 -0.00001 0.00000 0.00060 0.00060 0.30522 D3 -0.60118 0.00000 0.00000 0.00207 0.00207 -0.59911 D4 2.91471 -0.00001 0.00000 0.00125 0.00125 2.91597 D5 -1.12979 0.00000 0.00000 0.00199 0.00199 -1.12780 D6 -3.07252 0.00002 0.00000 0.00261 0.00261 -3.06991 D7 0.60091 0.00001 0.00000 0.00230 0.00230 0.60321 D8 1.63743 0.00001 0.00000 0.00301 0.00301 1.64045 D9 -0.30529 0.00004 0.00000 0.00363 0.00363 -0.30166 D10 -2.91505 0.00003 0.00000 0.00332 0.00332 -2.91173 D11 -0.00069 0.00004 0.00000 -0.00379 -0.00379 -0.00448 D12 2.09644 0.00001 0.00000 -0.00471 -0.00471 2.09173 D13 -2.17079 0.00001 0.00000 -0.00474 -0.00474 -2.17553 D14 2.17061 0.00001 0.00000 -0.00436 -0.00436 2.16625 D15 -2.01545 -0.00002 0.00000 -0.00528 -0.00528 -2.02073 D16 0.00051 -0.00002 0.00000 -0.00531 -0.00531 -0.00480 D17 -2.09698 0.00002 0.00000 -0.00424 -0.00424 -2.10122 D18 0.00014 -0.00001 0.00000 -0.00516 -0.00516 -0.00502 D19 2.01610 -0.00001 0.00000 -0.00519 -0.00519 2.01091 D20 1.13186 -0.00006 0.00000 0.00097 0.00097 1.13283 D21 -1.63705 -0.00001 0.00000 0.00069 0.00069 -1.63637 D22 -0.59941 -0.00005 0.00000 0.00139 0.00139 -0.59802 D23 2.91486 0.00000 0.00000 0.00111 0.00111 2.91597 D24 3.07240 -0.00001 0.00000 0.00157 0.00157 3.07397 D25 0.30348 0.00003 0.00000 0.00129 0.00129 0.30477 D26 0.59929 0.00005 0.00000 0.00262 0.00262 0.60190 D27 -3.07314 0.00004 0.00000 0.00304 0.00304 -3.07010 D28 -2.91513 0.00002 0.00000 0.00334 0.00334 -2.91179 D29 -0.30437 0.00001 0.00000 0.00376 0.00376 -0.30061 D30 1.12989 0.00000 0.00000 0.00193 0.00193 1.13182 D31 -1.63741 -0.00001 0.00000 0.00112 0.00112 -1.63629 D32 0.00044 -0.00002 0.00000 -0.00452 -0.00452 -0.00409 D33 -2.09618 -0.00002 0.00000 -0.00527 -0.00527 -2.10145 D34 2.17085 0.00000 0.00000 -0.00476 -0.00476 2.16610 D35 -2.17077 0.00001 0.00000 -0.00428 -0.00428 -2.17505 D36 2.01580 0.00001 0.00000 -0.00503 -0.00503 2.01077 D37 -0.00035 0.00003 0.00000 -0.00452 -0.00452 -0.00487 D38 2.09684 0.00000 0.00000 -0.00449 -0.00449 2.09235 D39 0.00022 0.00000 0.00000 -0.00524 -0.00524 -0.00501 D40 -2.01593 0.00002 0.00000 -0.00473 -0.00473 -2.02065 D41 -1.13183 0.00006 0.00000 0.00312 0.00312 -1.12871 D42 1.63694 0.00003 0.00000 0.00385 0.00384 1.64078 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.008165 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-4.847390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628805 2.713785 -0.068295 2 6 0 1.377322 1.554132 -0.125466 3 6 0 0.839477 0.364982 -0.578346 4 6 0 -0.665810 -0.084166 0.875026 5 6 0 -0.573749 0.967734 1.765484 6 6 0 -0.871025 2.263765 1.390801 7 1 0 1.060212 3.604835 0.347913 8 1 0 2.252440 1.496728 0.498630 9 1 0 0.052061 0.833115 2.630807 10 1 0 -1.654122 2.430499 0.674639 11 1 0 -0.725014 3.065283 2.090516 12 1 0 -0.118011 2.886165 -0.821002 13 1 0 1.430525 -0.531124 -0.546978 14 1 0 0.108387 0.392884 -1.364884 15 1 0 -1.434199 -0.061903 0.124664 16 1 0 -0.367431 -1.068870 1.182613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381428 0.000000 3 C 2.412760 1.381469 0.000000 4 C 3.224036 2.803461 2.140073 0.000000 5 C 2.803137 2.779610 2.802508 1.381262 0.000000 6 C 2.140320 2.803160 3.226257 2.412658 1.381470 7 H 1.073924 2.128387 3.376881 4.106791 3.410812 8 H 2.106852 1.076393 2.106464 3.340222 3.141989 9 H 3.339866 3.142168 3.337339 2.107014 1.076357 10 H 2.417428 3.255433 3.471940 2.709327 2.120573 11 H 2.572322 3.407928 4.106346 3.376381 2.127966 12 H 1.074251 2.119930 2.707772 3.464024 3.252382 13 H 3.376586 2.128097 1.073932 2.572254 3.407517 14 H 2.708977 2.120107 1.074204 2.417469 3.254991 15 H 3.463764 3.252504 2.417862 1.074225 2.119626 16 H 4.106792 3.411066 2.571679 1.073910 2.128394 6 7 8 9 10 6 C 0.000000 7 H 2.572112 0.000000 8 H 3.337716 2.426570 0.000000 9 H 2.106292 3.729666 3.135000 0.000000 10 H 1.074211 2.975471 4.020465 3.047834 0.000000 11 H 1.073942 2.552414 3.722862 2.424528 1.808562 12 H 2.417950 1.808607 3.048114 4.019817 2.191852 13 H 4.106523 4.247837 2.425082 3.722852 4.447315 14 H 3.471778 3.762483 3.047642 4.020264 3.379048 15 H 2.707213 4.440371 4.020011 3.048077 2.561817 16 H 3.376894 4.957662 3.730127 2.427094 3.762871 11 12 13 14 15 11 H 0.000000 12 H 2.979509 0.000000 13 H 4.953471 3.761771 0.000000 14 H 4.447029 2.561935 1.808539 0.000000 15 H 3.761224 3.364185 2.979584 2.192067 0.000000 16 H 4.247750 4.440607 2.552117 2.975378 1.808655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066878 -1.208442 0.180340 2 6 0 1.390012 -0.003893 -0.413789 3 6 0 1.073096 1.204306 0.176359 4 6 0 -1.066969 1.208397 0.180342 5 6 0 -1.389587 0.004024 -0.414038 6 6 0 -1.073434 -1.204249 0.176371 7 1 0 1.271957 -2.127574 -0.335850 8 1 0 1.567689 -0.005741 -1.475415 9 1 0 -1.567291 0.005498 -1.475623 10 1 0 -1.101050 -1.281707 1.247429 11 1 0 -1.280429 -2.120020 -0.345038 12 1 0 1.090797 -1.280635 1.251895 13 1 0 1.280238 2.120247 -0.344674 14 1 0 1.101014 1.281276 1.247438 15 1 0 -1.091048 1.280087 1.251902 16 1 0 -1.271852 2.127711 -0.335573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351013 3.7584081 2.3800975 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8310016930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602801462 A.U. after 10 cycles Convg = 0.8954D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051123 -0.000030706 -0.000024283 2 6 0.000010768 -0.000009031 0.000040935 3 6 -0.000041128 -0.000025620 -0.000017372 4 6 0.000068335 -0.000043990 -0.000073498 5 6 -0.000144197 0.000184388 0.000123881 6 6 0.000118386 0.000042053 -0.000021063 7 1 0.000006633 -0.000012940 0.000024129 8 1 -0.000025484 0.000061194 0.000014159 9 1 0.000041150 -0.000096295 -0.000043080 10 1 -0.000008302 -0.000050278 -0.000011081 11 1 -0.000057410 -0.000002257 0.000012534 12 1 0.000022910 0.000016366 -0.000019774 13 1 0.000022792 0.000009482 -0.000040388 14 1 -0.000045076 -0.000007687 0.000001254 15 1 -0.000039034 -0.000042100 0.000010490 16 1 0.000018534 0.000007420 0.000023155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184388 RMS 0.000054254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102553 RMS 0.000026690 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20706 0.00245 0.00986 0.01634 0.01660 Eigenvalues --- 0.01932 0.02504 0.03752 0.04112 0.04341 Eigenvalues --- 0.04820 0.04874 0.05521 0.05775 0.06193 Eigenvalues --- 0.06526 0.06812 0.07156 0.07356 0.07489 Eigenvalues --- 0.07757 0.09121 0.10613 0.11380 0.12362 Eigenvalues --- 0.14776 0.17542 0.20596 0.28440 0.33657 Eigenvalues --- 0.35361 0.35527 0.35550 0.35837 0.36073 Eigenvalues --- 0.36079 0.36253 0.36275 0.36545 0.40080 Eigenvalues --- 0.44779 0.469691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56690 -0.54906 0.23730 -0.23538 -0.23265 R4 D9 D24 D1 A28 1 0.23232 -0.11201 0.10588 -0.10526 -0.10126 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06011 -0.23265 0.00005 -0.20706 2 R2 0.00429 0.00144 0.00005 0.00245 3 R3 0.00344 0.00282 0.00000 0.00986 4 R4 -0.06016 0.23232 -0.00004 0.01634 5 R5 0.00000 0.00039 0.00002 0.01660 6 R6 0.58105 -0.54906 -0.00001 0.01932 7 R7 -0.00429 -0.00168 0.00000 0.02504 8 R8 -0.00344 -0.00290 -0.00009 0.03752 9 R9 -0.06010 0.23730 -0.00001 0.04112 10 R10 -0.00344 -0.00321 -0.00002 0.04341 11 R11 -0.00429 -0.00211 -0.00004 0.04820 12 R12 0.06013 -0.23538 -0.00003 0.04874 13 R13 0.00000 0.00260 0.00003 0.05521 14 R14 0.00344 0.00249 0.00003 0.05775 15 R15 0.00429 0.00219 -0.00001 0.06193 16 R16 -0.58112 0.56690 0.00001 0.06526 17 A1 -0.04606 0.04231 -0.00003 0.06812 18 A2 -0.01959 0.03439 -0.00001 0.07156 19 A3 -0.01846 -0.00668 0.00001 0.07356 20 A4 0.00026 0.00054 0.00001 0.07489 21 A5 -0.01045 0.00938 0.00004 0.07757 22 A6 0.01018 -0.01413 0.00000 0.09121 23 A7 -0.10891 0.08707 -0.00011 0.10613 24 A8 0.04597 -0.04715 0.00004 0.11380 25 A9 0.01977 -0.03164 -0.00008 0.12362 26 A10 -0.04490 0.02384 -0.00003 0.14776 27 A11 -0.00815 0.02900 -0.00009 0.17542 28 A12 0.01848 0.00749 0.00002 0.20596 29 A13 -0.10891 0.08929 -0.00008 0.28440 30 A14 -0.00813 0.01834 0.00001 0.33657 31 A15 -0.04489 0.00388 0.00001 0.35361 32 A16 0.01959 -0.02721 0.00002 0.35527 33 A17 0.04600 -0.03883 -0.00001 0.35550 34 A18 0.01845 0.00890 -0.00001 0.35837 35 A19 -0.00027 0.00156 0.00000 0.36073 36 A20 0.01047 -0.00116 -0.00001 0.36079 37 A21 -0.01021 0.00218 -0.00002 0.36253 38 A22 -0.01972 0.03659 0.00002 0.36275 39 A23 -0.04587 0.02623 -0.00002 0.36545 40 A24 -0.01843 0.00444 0.00003 0.40080 41 A25 0.10897 -0.07633 -0.00001 0.44779 42 A26 0.04490 -0.01361 0.00005 0.46969 43 A27 0.00806 -0.04849 0.000001000.00000 44 A28 0.10892 -0.10126 0.000001000.00000 45 A29 0.00808 -0.03138 0.000001000.00000 46 A30 0.04490 0.00344 0.000001000.00000 47 D1 0.16549 -0.10526 0.000001000.00000 48 D2 0.16344 -0.08964 0.000001000.00000 49 D3 -0.01323 0.03702 0.000001000.00000 50 D4 -0.01528 0.05263 0.000001000.00000 51 D5 0.05505 -0.03276 0.000001000.00000 52 D6 0.16561 -0.10119 0.000001000.00000 53 D7 -0.01309 0.04322 0.000001000.00000 54 D8 0.05290 -0.04359 0.000001000.00000 55 D9 0.16346 -0.11201 0.000001000.00000 56 D10 -0.01523 0.03239 0.000001000.00000 57 D11 0.00017 -0.00075 0.000001000.00000 58 D12 0.00014 -0.00897 0.000001000.00000 59 D13 0.01182 0.00480 0.000001000.00000 60 D14 -0.01169 -0.00783 0.000001000.00000 61 D15 -0.01171 -0.01605 0.000001000.00000 62 D16 -0.00003 -0.00228 0.000001000.00000 63 D17 0.00003 0.00934 0.000001000.00000 64 D18 0.00000 0.00112 0.000001000.00000 65 D19 0.01169 0.01489 0.000001000.00000 66 D20 -0.05496 0.05671 0.000001000.00000 67 D21 -0.05287 0.04849 0.000001000.00000 68 D22 0.01315 -0.00931 0.000001000.00000 69 D23 0.01524 -0.01753 0.000001000.00000 70 D24 -0.16559 0.10588 0.000001000.00000 71 D25 -0.16350 0.09766 0.000001000.00000 72 D26 0.01317 -0.05136 0.000001000.00000 73 D27 -0.16557 0.08873 0.000001000.00000 74 D28 0.01528 -0.04383 0.000001000.00000 75 D29 -0.16346 0.09626 0.000001000.00000 76 D30 0.05486 -0.05477 0.000001000.00000 77 D31 0.05281 -0.03915 0.000001000.00000 78 D32 -0.00018 0.00932 0.000001000.00000 79 D33 -0.00002 -0.00294 0.000001000.00000 80 D34 0.01168 -0.00075 0.000001000.00000 81 D35 -0.01186 -0.00110 0.000001000.00000 82 D36 -0.01171 -0.01336 0.000001000.00000 83 D37 0.00000 -0.01117 0.000001000.00000 84 D38 -0.00015 0.01844 0.000001000.00000 85 D39 0.00000 0.00618 0.000001000.00000 86 D40 0.01171 0.00838 0.000001000.00000 87 D41 -0.05501 0.03438 0.000001000.00000 88 D42 -0.05291 0.04191 0.000001000.00000 RFO step: Lambda0=1.327999659D-08 Lambda=-1.78670270D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00263263 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 -0.00006 0.00000 0.00003 0.00003 2.61055 R2 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R3 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R4 2.61060 0.00006 0.00000 0.00000 0.00000 2.61060 R5 2.03409 -0.00002 0.00000 -0.00004 -0.00004 2.03405 R6 4.04415 0.00000 0.00000 -0.00020 -0.00020 4.04395 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02995 0.00003 0.00000 0.00009 0.00009 2.03004 R9 2.61021 0.00008 0.00000 0.00030 0.00030 2.61050 R10 2.02999 0.00002 0.00000 0.00002 0.00002 2.03001 R11 2.02940 0.00000 0.00000 0.00004 0.00004 2.02943 R12 2.61060 -0.00002 0.00000 -0.00007 -0.00007 2.61053 R13 2.03402 0.00000 0.00000 0.00001 0.00001 2.03403 R14 2.02996 0.00001 0.00000 0.00005 0.00005 2.03001 R15 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R16 4.04462 0.00002 0.00000 -0.00053 -0.00053 4.04409 A1 2.08850 0.00000 0.00000 -0.00028 -0.00028 2.08822 A2 2.07418 -0.00001 0.00000 0.00016 0.00016 2.07434 A3 2.00169 0.00000 0.00000 -0.00016 -0.00016 2.00153 A4 2.12376 0.00002 0.00000 0.00004 0.00004 2.12380 A5 2.05025 -0.00006 0.00000 -0.00037 -0.00037 2.04988 A6 2.04958 0.00005 0.00000 0.00019 0.00019 2.04976 A7 1.80480 -0.00001 0.00000 -0.00022 -0.00023 1.80457 A8 2.08795 -0.00002 0.00000 0.00027 0.00027 2.08822 A9 2.07447 0.00002 0.00000 -0.00023 -0.00023 2.07425 A10 1.76415 0.00003 0.00000 0.00000 0.00000 1.76415 A11 1.59480 -0.00001 0.00000 0.00027 0.00027 1.59506 A12 2.00163 0.00000 0.00000 -0.00007 -0.00007 2.00156 A13 1.80400 0.00000 0.00000 0.00010 0.00010 1.80411 A14 1.59520 0.00001 0.00000 -0.00009 -0.00009 1.59510 A15 1.76351 0.00001 0.00000 0.00042 0.00042 1.76393 A16 2.07396 0.00001 0.00000 0.00046 0.00046 2.07442 A17 2.08878 -0.00002 0.00000 -0.00055 -0.00055 2.08823 A18 2.00183 0.00000 0.00000 -0.00010 -0.00011 2.00173 A19 2.12382 0.00001 0.00000 -0.00023 -0.00023 2.12359 A20 2.05080 -0.00010 0.00000 -0.00054 -0.00054 2.05026 A21 2.04935 0.00008 0.00000 0.00066 0.00066 2.05001 A22 2.07522 -0.00003 0.00000 -0.00070 -0.00070 2.07452 A23 2.08772 0.00000 0.00000 0.00037 0.00037 2.08809 A24 2.00165 0.00001 0.00000 0.00011 0.00011 2.00176 A25 1.80432 0.00001 0.00000 0.00020 0.00020 1.80452 A26 1.76374 -0.00001 0.00000 0.00038 0.00039 1.76412 A27 1.59505 0.00002 0.00000 -0.00001 -0.00001 1.59503 A28 1.80427 0.00000 0.00000 -0.00016 -0.00016 1.80411 A29 1.59452 0.00001 0.00000 0.00068 0.00068 1.59520 A30 1.76397 0.00002 0.00000 -0.00010 -0.00009 1.76387 D1 3.07333 0.00000 0.00000 -0.00146 -0.00146 3.07187 D2 0.30522 -0.00002 0.00000 -0.00108 -0.00108 0.30414 D3 -0.59911 -0.00001 0.00000 -0.00210 -0.00210 -0.60121 D4 2.91597 -0.00003 0.00000 -0.00172 -0.00172 2.91424 D5 -1.12780 -0.00001 0.00000 -0.00187 -0.00187 -1.12967 D6 -3.06991 -0.00003 0.00000 -0.00184 -0.00184 -3.07175 D7 0.60321 -0.00002 0.00000 -0.00176 -0.00176 0.60144 D8 1.64045 -0.00002 0.00000 -0.00236 -0.00236 1.63808 D9 -0.30166 -0.00003 0.00000 -0.00233 -0.00233 -0.30399 D10 -2.91173 -0.00003 0.00000 -0.00225 -0.00225 -2.91399 D11 -0.00448 0.00001 0.00000 0.00387 0.00387 -0.00061 D12 2.09173 0.00002 0.00000 0.00434 0.00434 2.09606 D13 -2.17553 0.00002 0.00000 0.00426 0.00426 -2.17127 D14 2.16625 0.00000 0.00000 0.00407 0.00407 2.17032 D15 -2.02073 0.00001 0.00000 0.00454 0.00454 -2.01619 D16 -0.00480 0.00001 0.00000 0.00446 0.00446 -0.00034 D17 -2.10122 -0.00001 0.00000 0.00407 0.00407 -2.09716 D18 -0.00502 0.00001 0.00000 0.00453 0.00453 -0.00049 D19 2.01091 0.00001 0.00000 0.00445 0.00445 2.01536 D20 1.13283 -0.00002 0.00000 -0.00170 -0.00171 1.13112 D21 -1.63637 -0.00001 0.00000 -0.00153 -0.00153 -1.63790 D22 -0.59802 -0.00004 0.00000 -0.00180 -0.00180 -0.59982 D23 2.91597 -0.00003 0.00000 -0.00163 -0.00163 2.91434 D24 3.07397 -0.00001 0.00000 -0.00137 -0.00137 3.07260 D25 0.30477 0.00000 0.00000 -0.00120 -0.00120 0.30358 D26 0.60190 0.00002 0.00000 -0.00172 -0.00172 0.60019 D27 -3.07010 -0.00001 0.00000 -0.00214 -0.00214 -3.07224 D28 -2.91179 -0.00002 0.00000 -0.00213 -0.00213 -2.91392 D29 -0.30061 -0.00006 0.00000 -0.00256 -0.00256 -0.30317 D30 1.13182 0.00001 0.00000 -0.00194 -0.00195 1.12987 D31 -1.63629 -0.00001 0.00000 -0.00157 -0.00157 -1.63786 D32 -0.00409 0.00000 0.00000 0.00424 0.00424 0.00015 D33 -2.10145 0.00002 0.00000 0.00480 0.00480 -2.09665 D34 2.16610 0.00001 0.00000 0.00454 0.00454 2.17064 D35 -2.17505 0.00000 0.00000 0.00431 0.00431 -2.17075 D36 2.01077 0.00003 0.00000 0.00487 0.00487 2.01564 D37 -0.00487 0.00001 0.00000 0.00461 0.00461 -0.00026 D38 2.09235 -0.00001 0.00000 0.00443 0.00443 2.09678 D39 -0.00501 0.00002 0.00000 0.00499 0.00499 -0.00002 D40 -2.02065 0.00001 0.00000 0.00473 0.00473 -2.01592 D41 -1.12871 0.00001 0.00000 -0.00220 -0.00220 -1.13090 D42 1.64078 -0.00003 0.00000 -0.00261 -0.00261 1.63817 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007201 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-8.870743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630268 2.714147 -0.066913 2 6 0 1.377313 1.553597 -0.125497 3 6 0 0.837865 0.365545 -0.579360 4 6 0 -0.664669 -0.084757 0.876348 5 6 0 -0.573591 0.968414 1.765647 6 6 0 -0.872005 2.263604 1.389092 7 1 0 1.062746 3.603742 0.351316 8 1 0 2.252288 1.494697 0.498626 9 1 0 0.052513 0.834904 2.630934 10 1 0 -1.654220 2.427757 0.671336 11 1 0 -0.728825 3.066264 2.088069 12 1 0 -0.115292 2.889282 -0.820235 13 1 0 1.428202 -0.531122 -0.550764 14 1 0 0.105319 0.395471 -1.364532 15 1 0 -1.433908 -0.065297 0.126767 16 1 0 -0.364136 -1.068405 1.185286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412805 1.381471 0.000000 4 C 3.224975 2.803139 2.139968 0.000000 5 C 2.802701 2.779369 2.802626 1.381419 0.000000 6 C 2.140038 2.803127 3.225071 2.412612 1.381434 7 H 1.073933 2.128238 3.376780 4.106658 3.409234 8 H 2.106619 1.076374 2.106569 3.338560 3.141322 9 H 3.338223 3.141581 3.338123 2.106822 1.076361 10 H 2.417833 3.254119 3.468060 2.708130 2.120131 11 H 2.571978 3.409378 4.106529 3.376584 2.128152 12 H 1.074255 2.120044 2.708464 3.467725 3.253698 13 H 3.376770 2.128260 1.073931 2.572158 3.409038 14 H 2.708439 2.120007 1.074249 2.417652 3.253798 15 H 3.467512 3.253831 2.417683 1.074235 2.120055 16 H 4.106646 3.409647 2.571964 1.073931 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.572199 0.000000 8 H 3.338465 2.425857 0.000000 9 H 2.106677 3.726083 3.133859 0.000000 10 H 1.074235 2.977794 4.020104 3.047974 0.000000 11 H 1.073934 2.552434 3.726015 2.425729 1.808641 12 H 2.417687 1.808523 3.047900 4.019850 2.192279 13 H 4.106639 4.247870 2.425753 3.725822 4.444076 14 H 3.468072 3.762154 3.047808 4.019905 3.372079 15 H 2.707947 4.443596 4.019938 3.048059 2.561329 16 H 3.376648 4.955851 3.726482 2.426125 3.761863 11 12 13 14 15 11 H 0.000000 12 H 2.977579 0.000000 13 H 4.955541 3.762200 0.000000 14 H 4.444028 2.562035 1.808538 0.000000 15 H 3.761718 3.371216 2.977871 2.192145 0.000000 16 H 4.247765 4.443797 2.552454 2.977397 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069794 -1.206471 0.178452 2 6 0 1.389912 -0.000166 -0.413779 3 6 0 1.069998 1.206333 0.178233 4 6 0 -1.069970 1.206385 0.178507 5 6 0 -1.389457 0.000172 -0.414196 6 6 0 -1.070244 -1.206227 0.178312 7 1 0 1.276054 -2.124075 -0.340000 8 1 0 1.567168 -0.000218 -1.475457 9 1 0 -1.566691 0.000143 -1.475866 10 1 0 -1.096531 -1.280771 1.249635 11 1 0 -1.276380 -2.123693 -0.340435 12 1 0 1.095748 -1.281004 1.249804 13 1 0 1.276313 2.123795 -0.340445 14 1 0 1.096204 1.281031 1.249561 15 1 0 -1.095941 1.280558 1.249863 16 1 0 -1.276141 2.124073 -0.339827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350168 3.7588720 2.3803191 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8345680745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.602802391 A.U. after 9 cycles Convg = 0.5842D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004082 0.000010994 -0.000053653 2 6 0.000005672 -0.000027700 0.000047080 3 6 -0.000014521 0.000024964 -0.000049704 4 6 0.000088638 -0.000007793 0.000001463 5 6 -0.000157108 0.000017720 0.000011427 6 6 0.000085482 0.000005412 0.000026372 7 1 0.000009476 -0.000009114 0.000011238 8 1 0.000007368 0.000012262 -0.000005565 9 1 0.000013841 -0.000014008 -0.000019757 10 1 -0.000006566 -0.000007071 0.000003902 11 1 -0.000012232 0.000002451 -0.000000494 12 1 -0.000000962 -0.000003584 0.000000746 13 1 0.000011025 0.000005976 0.000009313 14 1 -0.000007332 -0.000007619 0.000000011 15 1 -0.000018522 -0.000002905 0.000014311 16 1 -0.000000179 0.000000014 0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157108 RMS 0.000033207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031622 RMS 0.000010193 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20710 0.00288 0.00952 0.01526 0.01691 Eigenvalues --- 0.01970 0.02502 0.03910 0.04070 0.04324 Eigenvalues --- 0.04530 0.04888 0.05518 0.05801 0.06162 Eigenvalues --- 0.06529 0.06816 0.07150 0.07333 0.07476 Eigenvalues --- 0.07774 0.08812 0.10375 0.11323 0.12449 Eigenvalues --- 0.14113 0.17582 0.20452 0.28481 0.33649 Eigenvalues --- 0.35361 0.35528 0.35550 0.35837 0.36073 Eigenvalues --- 0.36079 0.36255 0.36275 0.36534 0.40071 Eigenvalues --- 0.44806 0.470091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R12 R1 1 0.56685 -0.54873 0.23766 -0.23502 -0.23299 R4 D9 D24 D1 A28 1 0.23263 -0.10945 0.10769 -0.10559 -0.10165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06014 -0.23299 0.00000 -0.20710 2 R2 0.00429 0.00144 0.00000 0.00288 3 R3 0.00344 0.00279 0.00000 0.00952 4 R4 -0.06014 0.23263 -0.00002 0.01526 5 R5 0.00000 0.00030 0.00000 0.01691 6 R6 0.58107 -0.54873 0.00000 0.01970 7 R7 -0.00429 -0.00170 0.00001 0.02502 8 R8 -0.00344 -0.00284 0.00001 0.03910 9 R9 -0.06011 0.23766 0.00002 0.04070 10 R10 -0.00344 -0.00318 -0.00001 0.04324 11 R11 -0.00429 -0.00210 -0.00004 0.04530 12 R12 0.06011 -0.23502 -0.00001 0.04888 13 R13 0.00000 0.00281 0.00001 0.05518 14 R14 0.00344 0.00247 0.00001 0.05801 15 R15 0.00429 0.00219 0.00000 0.06162 16 R16 -0.58109 0.56685 0.00000 0.06529 17 A1 -0.04605 0.04226 0.00000 0.06816 18 A2 -0.01968 0.03473 0.00000 0.07150 19 A3 -0.01848 -0.00672 -0.00001 0.07333 20 A4 0.00001 0.00118 -0.00001 0.07476 21 A5 -0.01032 0.00952 0.00000 0.07774 22 A6 0.01030 -0.01468 -0.00003 0.08812 23 A7 -0.10893 0.08672 0.00004 0.10375 24 A8 0.04605 -0.04724 -0.00001 0.11323 25 A9 0.01970 -0.03126 -0.00001 0.12449 26 A10 -0.04490 0.02262 -0.00005 0.14113 27 A11 -0.00812 0.03016 -0.00002 0.17582 28 A12 0.01849 0.00744 0.00002 0.20452 29 A13 -0.10890 0.08948 0.00000 0.28481 30 A14 -0.00813 0.01731 -0.00001 0.33649 31 A15 -0.04489 0.00530 0.00000 0.35361 32 A16 0.01968 -0.02733 0.00000 0.35528 33 A17 0.04596 -0.03912 0.00000 0.35550 34 A18 0.01847 0.00893 0.00000 0.35837 35 A19 -0.00002 0.00092 0.00000 0.36073 36 A20 0.01034 -0.00002 0.00000 0.36079 37 A21 -0.01033 0.00236 0.00000 0.36255 38 A22 -0.01970 0.03637 0.00001 0.36275 39 A23 -0.04594 0.02594 -0.00001 0.36534 40 A24 -0.01847 0.00495 -0.00001 0.40071 41 A25 0.10895 -0.07591 0.00000 0.44806 42 A26 0.04490 -0.01362 -0.00001 0.47009 43 A27 0.00809 -0.04925 0.000001000.00000 44 A28 0.10891 -0.10165 0.000001000.00000 45 A29 0.00812 -0.03095 0.000001000.00000 46 A30 0.04490 0.00358 0.000001000.00000 47 D1 0.16553 -0.10559 0.000001000.00000 48 D2 0.16344 -0.09059 0.000001000.00000 49 D3 -0.01318 0.03697 0.000001000.00000 50 D4 -0.01527 0.05197 0.000001000.00000 51 D5 0.05498 -0.03273 0.000001000.00000 52 D6 0.16557 -0.09937 0.000001000.00000 53 D7 -0.01313 0.04452 0.000001000.00000 54 D8 0.05287 -0.04280 0.000001000.00000 55 D9 0.16345 -0.10945 0.000001000.00000 56 D10 -0.01525 0.03444 0.000001000.00000 57 D11 0.00000 -0.00028 0.000001000.00000 58 D12 0.00006 -0.00888 0.000001000.00000 59 D13 0.01175 0.00487 0.000001000.00000 60 D14 -0.01177 -0.00813 0.000001000.00000 61 D15 -0.01171 -0.01673 0.000001000.00000 62 D16 -0.00002 -0.00298 0.000001000.00000 63 D17 -0.00006 0.00912 0.000001000.00000 64 D18 0.00000 0.00052 0.000001000.00000 65 D19 0.01169 0.01427 0.000001000.00000 66 D20 -0.05500 0.05681 0.000001000.00000 67 D21 -0.05290 0.04649 0.000001000.00000 68 D22 0.01314 -0.00813 0.000001000.00000 69 D23 0.01525 -0.01845 0.000001000.00000 70 D24 -0.16558 0.10769 0.000001000.00000 71 D25 -0.16347 0.09737 0.000001000.00000 72 D26 0.01315 -0.05181 0.000001000.00000 73 D27 -0.16557 0.08826 0.000001000.00000 74 D28 0.01525 -0.04198 0.000001000.00000 75 D29 -0.16347 0.09809 0.000001000.00000 76 D30 0.05493 -0.05539 0.000001000.00000 77 D31 0.05284 -0.04039 0.000001000.00000 78 D32 -0.00001 0.01059 0.000001000.00000 79 D33 0.00005 -0.00144 0.000001000.00000 80 D34 0.01174 0.00012 0.000001000.00000 81 D35 -0.01178 0.00010 0.000001000.00000 82 D36 -0.01172 -0.01193 0.000001000.00000 83 D37 -0.00002 -0.01037 0.000001000.00000 84 D38 -0.00006 0.01988 0.000001000.00000 85 D39 0.00000 0.00785 0.000001000.00000 86 D40 0.01170 0.00941 0.000001000.00000 87 D41 -0.05500 0.03363 0.000001000.00000 88 D42 -0.05290 0.04347 0.000001000.00000 RFO step: Lambda0=7.049578976D-11 Lambda=-1.25878339D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020756 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R4 2.61060 0.00000 0.00000 0.00000 0.00000 2.61060 R5 2.03405 0.00000 0.00000 0.00002 0.00002 2.03407 R6 4.04395 0.00001 0.00000 -0.00016 -0.00016 4.04380 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R9 2.61050 0.00000 0.00000 0.00007 0.00007 2.61057 R10 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61053 -0.00002 0.00000 0.00000 0.00000 2.61054 R13 2.03403 -0.00001 0.00000 0.00000 0.00000 2.03403 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04409 0.00002 0.00000 -0.00007 -0.00007 4.04401 A1 2.08822 -0.00001 0.00000 -0.00010 -0.00010 2.08812 A2 2.07434 0.00001 0.00000 0.00006 0.00006 2.07440 A3 2.00153 0.00001 0.00000 0.00007 0.00007 2.00159 A4 2.12380 0.00000 0.00000 0.00004 0.00004 2.12384 A5 2.04988 -0.00001 0.00000 -0.00006 -0.00006 2.04983 A6 2.04976 0.00001 0.00000 0.00012 0.00012 2.04988 A7 1.80457 0.00000 0.00000 -0.00005 -0.00005 1.80452 A8 2.08822 -0.00001 0.00000 -0.00009 -0.00009 2.08812 A9 2.07425 0.00001 0.00000 0.00006 0.00006 2.07431 A10 1.76415 0.00000 0.00000 -0.00004 -0.00004 1.76411 A11 1.59506 0.00000 0.00000 0.00007 0.00007 1.59513 A12 2.00156 0.00000 0.00000 0.00006 0.00006 2.00162 A13 1.80411 0.00001 0.00000 0.00025 0.00025 1.80435 A14 1.59510 0.00000 0.00000 0.00002 0.00002 1.59513 A15 1.76393 0.00001 0.00000 0.00015 0.00015 1.76408 A16 2.07442 -0.00001 0.00000 -0.00005 -0.00005 2.07437 A17 2.08823 0.00000 0.00000 -0.00012 -0.00012 2.08811 A18 2.00173 0.00000 0.00000 -0.00005 -0.00005 2.00168 A19 2.12359 0.00002 0.00000 0.00010 0.00010 2.12369 A20 2.05026 -0.00003 0.00000 -0.00025 -0.00025 2.05001 A21 2.05001 0.00000 0.00000 0.00004 0.00004 2.05004 A22 2.07452 -0.00001 0.00000 -0.00007 -0.00007 2.07445 A23 2.08809 0.00001 0.00000 -0.00004 -0.00004 2.08804 A24 2.00176 0.00000 0.00000 -0.00007 -0.00007 2.00169 A25 1.80452 0.00000 0.00000 -0.00006 -0.00006 1.80446 A26 1.76412 0.00000 0.00000 -0.00003 -0.00003 1.76410 A27 1.59503 0.00000 0.00000 0.00005 0.00005 1.59508 A28 1.80411 0.00000 0.00000 0.00022 0.00022 1.80433 A29 1.59520 0.00000 0.00000 -0.00003 -0.00003 1.59517 A30 1.76387 0.00001 0.00000 0.00015 0.00015 1.76403 D1 3.07187 0.00000 0.00000 -0.00009 -0.00009 3.07178 D2 0.30414 -0.00001 0.00000 -0.00040 -0.00040 0.30374 D3 -0.60121 0.00000 0.00000 -0.00001 -0.00001 -0.60122 D4 2.91424 0.00000 0.00000 -0.00033 -0.00033 2.91392 D5 -1.12967 0.00000 0.00000 -0.00024 -0.00024 -1.12992 D6 -3.07175 0.00000 0.00000 -0.00011 -0.00011 -3.07185 D7 0.60144 -0.00001 0.00000 -0.00017 -0.00017 0.60127 D8 1.63808 0.00000 0.00000 0.00003 0.00003 1.63812 D9 -0.30399 0.00000 0.00000 0.00017 0.00017 -0.30382 D10 -2.91399 0.00000 0.00000 0.00010 0.00010 -2.91388 D11 -0.00061 0.00002 0.00000 0.00041 0.00041 -0.00019 D12 2.09606 0.00001 0.00000 0.00041 0.00041 2.09647 D13 -2.17127 0.00001 0.00000 0.00038 0.00038 -2.17089 D14 2.17032 0.00000 0.00000 0.00027 0.00027 2.17059 D15 -2.01619 -0.00001 0.00000 0.00027 0.00027 -2.01593 D16 -0.00034 -0.00001 0.00000 0.00024 0.00024 -0.00010 D17 -2.09716 0.00000 0.00000 0.00034 0.00034 -2.09682 D18 -0.00049 -0.00001 0.00000 0.00033 0.00033 -0.00016 D19 2.01536 0.00000 0.00000 0.00031 0.00031 2.01567 D20 1.13112 -0.00003 0.00000 -0.00069 -0.00069 1.13044 D21 -1.63790 0.00000 0.00000 -0.00035 -0.00035 -1.63825 D22 -0.59982 -0.00003 0.00000 -0.00085 -0.00085 -0.60067 D23 2.91434 -0.00001 0.00000 -0.00051 -0.00051 2.91383 D24 3.07260 -0.00001 0.00000 -0.00038 -0.00038 3.07222 D25 0.30358 0.00001 0.00000 -0.00005 -0.00005 0.30353 D26 0.60019 0.00002 0.00000 0.00056 0.00056 0.60075 D27 -3.07224 0.00001 0.00000 0.00016 0.00016 -3.07208 D28 -2.91392 -0.00001 0.00000 0.00017 0.00017 -2.91375 D29 -0.30317 -0.00002 0.00000 -0.00023 -0.00023 -0.30340 D30 1.12987 0.00001 0.00000 0.00003 0.00003 1.12990 D31 -1.63786 0.00000 0.00000 -0.00028 -0.00028 -1.63814 D32 0.00015 -0.00002 0.00000 0.00002 0.00002 0.00017 D33 -2.09665 0.00000 0.00000 0.00007 0.00007 -2.09658 D34 2.17064 0.00000 0.00000 0.00013 0.00013 2.17076 D35 -2.17075 0.00000 0.00000 0.00017 0.00017 -2.17058 D36 2.01564 0.00001 0.00000 0.00021 0.00021 2.01585 D37 -0.00026 0.00001 0.00000 0.00027 0.00027 0.00001 D38 2.09678 -0.00001 0.00000 0.00009 0.00009 2.09687 D39 -0.00002 0.00000 0.00000 0.00014 0.00014 0.00012 D40 -2.01592 0.00000 0.00000 0.00020 0.00020 -2.01572 D41 -1.13090 0.00003 0.00000 0.00049 0.00049 -1.13041 D42 1.63817 0.00000 0.00000 0.00009 0.00009 1.63827 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-6.290783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3316 1.5113 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0855 1.098 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0869 1.0969 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5113 1.3316 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0898 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5609 3.2466 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.098 1.0855 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0969 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5113 1.3316 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0969 1.0869 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.098 1.0855 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3316 1.5113 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0898 1.0898 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0869 1.0969 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0855 1.098 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.2466 1.5609 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6461 122.0063 112.9207 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 121.5761 112.8302 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.679 116.417 107.793 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6847 124.7657 124.7657 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 119.7553 115.465 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4429 115.465 119.7553 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3943 100.0 64.1594 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.646 112.9207 122.0064 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8456 112.8302 121.576 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0785 110.9859 98.0533 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3904 112.2719 108.8899 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6811 107.7929 116.4169 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3676 100.0 64.1574 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3927 112.2718 108.8921 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0658 110.986 98.0532 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8555 112.8302 121.5761 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6468 112.9207 122.0063 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6904 107.793 116.417 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6728 124.7657 124.7657 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4712 115.465 119.7553 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4567 119.7553 115.465 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8613 121.576 112.8302 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6387 122.0064 112.9207 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6923 116.4169 107.7929 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3913 64.1574 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0769 98.0532 110.986 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3886 108.8921 112.2718 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3678 64.1594 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.398 108.8899 112.2719 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0624 98.0533 110.9859 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0054 178.972 -127.3997 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.426 0.3951 53.9691 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4468 -1.3421 -4.8531 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9738 -179.9191 176.5157 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7256 -114.609 -95.8136 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9982 127.396 -178.9715 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4602 4.8495 1.3425 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8552 64.0227 82.7629 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4174 -53.9724 -0.395 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9591 -176.5189 179.919 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0347 0.0 0.0003 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0955 119.8655 116.692 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4047 -119.4193 -121.7518 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3504 119.4193 121.752 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5195 -120.7153 -121.5562 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0196 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1583 -119.8655 -116.6925 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0281 -0.0001 -0.0008 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4718 120.7152 121.5554 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.8086 114.6051 95.8156 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8448 -64.026 -82.7613 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3673 -4.8531 -1.3421 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9793 176.5157 -179.9191 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.047 -127.3997 178.972 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3937 53.9691 0.3951 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3882 1.3425 4.8495 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0265 -178.9715 127.396 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9555 179.919 -176.5189 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3701 -0.395 -53.9724 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7368 95.8156 114.6051 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8426 -82.7613 -64.026 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0086 0.0003 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1291 -116.6925 -119.8655 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3683 121.752 119.4193 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3747 -121.7518 -119.4193 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4875 121.5554 120.7152 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0151 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1367 116.692 119.8655 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.001 -0.0008 -0.0001 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5036 -121.5562 -120.7153 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7959 -95.8136 -114.609 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8604 82.7629 64.0227 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630268 2.714147 -0.066913 2 6 0 1.377313 1.553597 -0.125497 3 6 0 0.837865 0.365545 -0.579360 4 6 0 -0.664669 -0.084757 0.876348 5 6 0 -0.573591 0.968414 1.765647 6 6 0 -0.872005 2.263604 1.389092 7 1 0 1.062746 3.603742 0.351316 8 1 0 2.252288 1.494697 0.498626 9 1 0 0.052513 0.834904 2.630934 10 1 0 -1.654220 2.427757 0.671336 11 1 0 -0.728825 3.066264 2.088069 12 1 0 -0.115292 2.889282 -0.820235 13 1 0 1.428202 -0.531122 -0.550764 14 1 0 0.105319 0.395471 -1.364532 15 1 0 -1.433908 -0.065297 0.126767 16 1 0 -0.364136 -1.068405 1.185286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412805 1.381471 0.000000 4 C 3.224975 2.803139 2.139968 0.000000 5 C 2.802701 2.779369 2.802626 1.381419 0.000000 6 C 2.140038 2.803127 3.225071 2.412612 1.381434 7 H 1.073933 2.128238 3.376780 4.106658 3.409234 8 H 2.106619 1.076374 2.106569 3.338560 3.141322 9 H 3.338223 3.141581 3.338123 2.106822 1.076361 10 H 2.417833 3.254119 3.468060 2.708130 2.120131 11 H 2.571978 3.409378 4.106529 3.376584 2.128152 12 H 1.074255 2.120044 2.708464 3.467725 3.253698 13 H 3.376770 2.128260 1.073931 2.572158 3.409038 14 H 2.708439 2.120007 1.074249 2.417652 3.253798 15 H 3.467512 3.253831 2.417683 1.074235 2.120055 16 H 4.106646 3.409647 2.571964 1.073931 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.572199 0.000000 8 H 3.338465 2.425857 0.000000 9 H 2.106677 3.726083 3.133859 0.000000 10 H 1.074235 2.977794 4.020104 3.047974 0.000000 11 H 1.073934 2.552434 3.726015 2.425729 1.808641 12 H 2.417687 1.808523 3.047900 4.019850 2.192279 13 H 4.106639 4.247870 2.425753 3.725822 4.444076 14 H 3.468072 3.762154 3.047808 4.019905 3.372079 15 H 2.707947 4.443596 4.019938 3.048059 2.561329 16 H 3.376648 4.955851 3.726482 2.426125 3.761863 11 12 13 14 15 11 H 0.000000 12 H 2.977579 0.000000 13 H 4.955541 3.762200 0.000000 14 H 4.444028 2.562035 1.808538 0.000000 15 H 3.761718 3.371216 2.977871 2.192145 0.000000 16 H 4.247765 4.443797 2.552454 2.977397 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069794 -1.206471 0.178452 2 6 0 1.389912 -0.000166 -0.413779 3 6 0 1.069998 1.206333 0.178233 4 6 0 -1.069970 1.206385 0.178507 5 6 0 -1.389457 0.000172 -0.414196 6 6 0 -1.070244 -1.206227 0.178312 7 1 0 1.276054 -2.124075 -0.340000 8 1 0 1.567168 -0.000218 -1.475457 9 1 0 -1.566691 0.000143 -1.475866 10 1 0 -1.096531 -1.280771 1.249635 11 1 0 -1.276380 -2.123693 -0.340435 12 1 0 1.095748 -1.281004 1.249804 13 1 0 1.276313 2.123795 -0.340445 14 1 0 1.096204 1.281031 1.249561 15 1 0 -1.095941 1.280558 1.249863 16 1 0 -1.276141 2.124073 -0.339827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350168 3.7588720 2.3803191 ********************************************************************** 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 -- -11.15088 -1.09239 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35700 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87174 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12983 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25786 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37363 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46682 1.47398 1.61231 1.78595 Alpha virt. eigenvalues -- 1.84859 1.86658 1.97388 2.11078 2.63469 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342090 0.439278 -0.105803 -0.020008 -0.033005 0.081141 2 C 0.439278 5.282009 0.439237 -0.032990 -0.086074 -0.032991 3 C -0.105803 0.439237 5.342152 0.081172 -0.033012 -0.020010 4 C -0.020008 -0.032990 0.081172 5.342135 0.439204 -0.105850 5 C -0.033005 -0.086074 -0.033012 0.439204 5.282046 0.439232 6 C 0.081141 -0.032991 -0.020010 -0.105850 0.439232 5.342162 7 H 0.392458 -0.044215 0.003246 0.000120 0.000417 -0.009491 8 H -0.043480 0.407756 -0.043490 0.000475 -0.000293 0.000474 9 H 0.000475 -0.000293 0.000473 -0.043417 0.407752 -0.043441 10 H -0.016273 -0.000074 0.000332 0.000910 -0.054296 0.395212 11 H -0.009489 0.000417 0.000120 0.003247 -0.044236 0.392462 12 H 0.395178 -0.054309 0.000908 0.000333 -0.000076 -0.016285 13 H 0.003246 -0.044212 0.392459 -0.009493 0.000417 0.000120 14 H 0.000908 -0.054316 0.395175 -0.016287 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016284 0.395218 -0.054310 0.000911 16 H 0.000120 0.000416 -0.009493 0.392459 -0.044221 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043480 0.000475 -0.016273 -0.009489 0.395178 2 C -0.044215 0.407756 -0.000293 -0.000074 0.000417 -0.054309 3 C 0.003246 -0.043490 0.000473 0.000332 0.000120 0.000908 4 C 0.000120 0.000475 -0.043417 0.000910 0.003247 0.000333 5 C 0.000417 -0.000293 0.407752 -0.054296 -0.044236 -0.000076 6 C -0.009491 0.000474 -0.043441 0.395212 0.392462 -0.016285 7 H 0.468342 -0.002370 -0.000007 0.000226 -0.000081 -0.023495 8 H -0.002370 0.469818 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469609 0.002371 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002371 0.477362 -0.023476 -0.001574 11 H -0.000081 -0.000007 -0.002367 -0.023476 0.468319 0.000226 12 H -0.023495 0.002375 -0.000006 -0.001574 0.000226 0.477477 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002371 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000333 0.000120 2 C -0.044212 -0.054316 -0.000074 0.000416 3 C 0.392459 0.395175 -0.016284 -0.009493 4 C -0.009493 -0.016287 0.395218 0.392459 5 C 0.000417 -0.000076 -0.054310 -0.044221 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468340 -0.023493 0.000227 -0.000081 14 H -0.023493 0.477484 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477377 -0.023475 16 H -0.000081 0.000226 -0.023475 0.468301 Mulliken atomic charges: 1 1 C -0.427170 2 C -0.219565 3 C -0.427183 4 C -0.427228 5 C -0.219468 6 C -0.427223 7 H 0.214941 8 H 0.208715 9 H 0.208816 10 H 0.217644 11 H 0.214956 12 H 0.217605 13 H 0.214939 14 H 0.217608 15 H 0.217646 16 H 0.214966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010850 3 C 0.005365 4 C 0.005384 5 C -0.010652 6 C 0.005377 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8236 YY= -35.7149 ZZ= -36.1428 XY= 0.0006 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1789 ZZ= 2.7510 XY= 0.0006 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= 0.0008 ZZZ= 1.4123 XYY= -0.0007 XXY= 0.0002 XXZ= -2.2477 XZZ= -0.0044 YZZ= -0.0008 YYZ= -1.4203 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1583 YYYY= -307.7530 ZZZZ= -89.1446 XXXY= 0.0039 XXXZ= -0.0012 YYYX= -0.0031 YYYZ= -0.0005 ZZZX= 0.0020 ZZZY= -0.0002 XXYY= -116.4667 XXZZ= -75.9958 YYZZ= -68.2326 XXYZ= -0.0003 YYXZ= -0.0009 ZZXY= 0.0031 N-N= 2.288345680745D+02 E-N=-9.960148476391D+02 KE= 2.312136861848D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||# opt=(cal cfc,qst2) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C, 0.6302675211,2.7141467043,-0.0669133657|C,1.3773131756,1.5535967167,-0 .1254972994|C,0.8378645416,0.3655454741,-0.5793604762|C,-0.664668621,- 0.0847571031,0.8763476448|C,-0.5735908011,0.9684142723,1.7656466127|C, -0.8720047886,2.2636041336,1.3890918725|H,1.0627458277,3.6037418118,0. 3513161841|H,2.2522879205,1.4946970943,0.4986264374|H,0.0525129767,0.8 349038182,2.6309340678|H,-1.6542200152,2.427756564,0.6713357328|H,-0.7 288247946,3.0662644232,2.088069232|H,-0.1152917537,2.8892824718,-0.820 2345264|H,1.4282021739,-0.5311215912,-0.5507636249|H,0.1053192489,0.39 54708555,-1.3645316488|H,-1.4339083,-0.0652965707,0.1267667585|H,-0.36 41361518,-1.0684053931,1.1852862168||Version=IA32W-G09RevB.01|State=1- A|HF=-231.6028024|RMSD=5.842e-009|RMSF=3.321e-005|Dipole=-0.0445427,0. 0055095,-0.0432374|Quadrupole=-1.1331895,2.0608124,-0.9276229,-0.98028 6,3.0766928,0.9899457|PG=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:24:59 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=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=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational\Module 3\Part 1\chair\anti2 transition V2.chk Charge = 0 Multiplicity = 1 C,0,0.6302675211,2.7141467043,-0.0669133657 C,0,1.3773131756,1.5535967167,-0.1254972994 C,0,0.8378645416,0.3655454741,-0.5793604762 C,0,-0.664668621,-0.0847571031,0.8763476448 C,0,-0.5735908011,0.9684142723,1.7656466127 C,0,-0.8720047886,2.2636041336,1.3890918725 H,0,1.0627458277,3.6037418118,0.3513161841 H,0,2.2522879205,1.4946970943,0.4986264374 H,0,0.0525129767,0.8349038182,2.6309340678 H,0,-1.6542200152,2.427756564,0.6713357328 H,0,-0.7288247946,3.0662644232,2.088069232 H,0,-0.1152917537,2.8892824718,-0.8202345264 H,0,1.4282021739,-0.5311215912,-0.5507636249 H,0,0.1053192489,0.3954708555,-1.3645316488 H,0,-1.4339083,-0.0652965707,0.1267667585 H,0,-0.3641361518,-1.0684053931,1.1852862168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6461 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8509 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.679 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6847 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4429 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3943 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.646 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8456 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0785 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3904 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6811 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3676 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3927 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0658 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8555 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6468 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6904 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6728 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4712 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4567 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8613 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6387 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6923 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3913 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0769 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3886 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3678 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.398 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0624 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0054 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.426 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4468 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9738 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7256 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9982 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4602 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8552 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4174 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9591 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0347 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.0955 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4047 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3504 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5195 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0196 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1583 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0281 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4718 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.8086 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8448 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.3673 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9793 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.047 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.3937 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.3882 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0265 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9555 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.3701 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7368 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8426 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0086 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1291 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3683 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3747 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4875 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.0151 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1367 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.001 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5036 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7959 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8604 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630268 2.714147 -0.066913 2 6 0 1.377313 1.553597 -0.125497 3 6 0 0.837865 0.365545 -0.579360 4 6 0 -0.664669 -0.084757 0.876348 5 6 0 -0.573591 0.968414 1.765647 6 6 0 -0.872005 2.263604 1.389092 7 1 0 1.062746 3.603742 0.351316 8 1 0 2.252288 1.494697 0.498626 9 1 0 0.052513 0.834904 2.630934 10 1 0 -1.654220 2.427757 0.671336 11 1 0 -0.728825 3.066264 2.088069 12 1 0 -0.115292 2.889282 -0.820235 13 1 0 1.428202 -0.531122 -0.550764 14 1 0 0.105319 0.395471 -1.364532 15 1 0 -1.433908 -0.065297 0.126767 16 1 0 -0.364136 -1.068405 1.185286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412805 1.381471 0.000000 4 C 3.224975 2.803139 2.139968 0.000000 5 C 2.802701 2.779369 2.802626 1.381419 0.000000 6 C 2.140038 2.803127 3.225071 2.412612 1.381434 7 H 1.073933 2.128238 3.376780 4.106658 3.409234 8 H 2.106619 1.076374 2.106569 3.338560 3.141322 9 H 3.338223 3.141581 3.338123 2.106822 1.076361 10 H 2.417833 3.254119 3.468060 2.708130 2.120131 11 H 2.571978 3.409378 4.106529 3.376584 2.128152 12 H 1.074255 2.120044 2.708464 3.467725 3.253698 13 H 3.376770 2.128260 1.073931 2.572158 3.409038 14 H 2.708439 2.120007 1.074249 2.417652 3.253798 15 H 3.467512 3.253831 2.417683 1.074235 2.120055 16 H 4.106646 3.409647 2.571964 1.073931 2.128221 6 7 8 9 10 6 C 0.000000 7 H 2.572199 0.000000 8 H 3.338465 2.425857 0.000000 9 H 2.106677 3.726083 3.133859 0.000000 10 H 1.074235 2.977794 4.020104 3.047974 0.000000 11 H 1.073934 2.552434 3.726015 2.425729 1.808641 12 H 2.417687 1.808523 3.047900 4.019850 2.192279 13 H 4.106639 4.247870 2.425753 3.725822 4.444076 14 H 3.468072 3.762154 3.047808 4.019905 3.372079 15 H 2.707947 4.443596 4.019938 3.048059 2.561329 16 H 3.376648 4.955851 3.726482 2.426125 3.761863 11 12 13 14 15 11 H 0.000000 12 H 2.977579 0.000000 13 H 4.955541 3.762200 0.000000 14 H 4.444028 2.562035 1.808538 0.000000 15 H 3.761718 3.371216 2.977871 2.192145 0.000000 16 H 4.247765 4.443797 2.552454 2.977397 1.808619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069794 -1.206471 0.178452 2 6 0 1.389912 -0.000166 -0.413779 3 6 0 1.069998 1.206333 0.178233 4 6 0 -1.069970 1.206385 0.178507 5 6 0 -1.389457 0.000172 -0.414196 6 6 0 -1.070244 -1.206227 0.178312 7 1 0 1.276054 -2.124075 -0.340000 8 1 0 1.567168 -0.000218 -1.475457 9 1 0 -1.566691 0.000143 -1.475866 10 1 0 -1.096531 -1.280771 1.249635 11 1 0 -1.276380 -2.123693 -0.340435 12 1 0 1.095748 -1.281004 1.249804 13 1 0 1.276313 2.123795 -0.340445 14 1 0 1.096204 1.281031 1.249561 15 1 0 -1.095941 1.280558 1.249863 16 1 0 -1.276141 2.124073 -0.339827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350168 3.7588720 2.3803191 Standard basis: 3-21G (6D, 7F) There are 74 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 228.8345680745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Computational\Module 3\Part 1\chair\anti2 transition V2.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=4687201. SCF Done: E(RHF) = -231.602802391 A.U. after 1 cycles Convg = 0.2419D-08 -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=4652204. 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= 2.95D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-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= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-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= 6.89D-11 2.68D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-12 4.12D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-14 4.87D-08. Inverted reduced A of dimension 31 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 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 -- -11.15088 -1.09239 -1.03909 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66473 -0.62740 -0.61203 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29214 Alpha virt. eigenvalues -- 0.14564 0.17067 0.26439 0.28740 0.30577 Alpha virt. eigenvalues -- 0.31837 0.34069 0.35700 0.37637 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48106 0.53554 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87174 0.96818 Alpha virt. eigenvalues -- 0.96901 0.98630 1.00488 1.01014 1.07036 Alpha virt. eigenvalues -- 1.08306 1.09472 1.12983 1.16181 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25786 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37363 1.40834 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46682 1.47398 1.61231 1.78595 Alpha virt. eigenvalues -- 1.84859 1.86658 1.97388 2.11078 2.63469 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342090 0.439278 -0.105803 -0.020008 -0.033005 0.081141 2 C 0.439278 5.282009 0.439237 -0.032990 -0.086074 -0.032991 3 C -0.105803 0.439237 5.342152 0.081172 -0.033012 -0.020010 4 C -0.020008 -0.032990 0.081172 5.342135 0.439205 -0.105850 5 C -0.033005 -0.086074 -0.033012 0.439205 5.282046 0.439232 6 C 0.081141 -0.032991 -0.020010 -0.105850 0.439232 5.342162 7 H 0.392458 -0.044215 0.003246 0.000120 0.000417 -0.009491 8 H -0.043480 0.407756 -0.043490 0.000475 -0.000293 0.000474 9 H 0.000475 -0.000293 0.000473 -0.043417 0.407752 -0.043441 10 H -0.016273 -0.000074 0.000332 0.000910 -0.054296 0.395212 11 H -0.009489 0.000417 0.000120 0.003247 -0.044236 0.392462 12 H 0.395178 -0.054309 0.000908 0.000333 -0.000076 -0.016285 13 H 0.003246 -0.044212 0.392459 -0.009493 0.000417 0.000120 14 H 0.000908 -0.054316 0.395175 -0.016287 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016284 0.395218 -0.054310 0.000911 16 H 0.000120 0.000416 -0.009493 0.392459 -0.044221 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043480 0.000475 -0.016273 -0.009489 0.395178 2 C -0.044215 0.407756 -0.000293 -0.000074 0.000417 -0.054309 3 C 0.003246 -0.043490 0.000473 0.000332 0.000120 0.000908 4 C 0.000120 0.000475 -0.043417 0.000910 0.003247 0.000333 5 C 0.000417 -0.000293 0.407752 -0.054296 -0.044236 -0.000076 6 C -0.009491 0.000474 -0.043441 0.395212 0.392462 -0.016285 7 H 0.468342 -0.002370 -0.000007 0.000226 -0.000081 -0.023495 8 H -0.002370 0.469818 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469609 0.002371 -0.002367 -0.000006 10 H 0.000226 -0.000006 0.002371 0.477362 -0.023476 -0.001574 11 H -0.000081 -0.000007 -0.002367 -0.023476 0.468319 0.000226 12 H -0.023495 0.002375 -0.000006 -0.001574 0.000226 0.477477 13 H -0.000059 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002376 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002371 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000908 0.000333 0.000120 2 C -0.044212 -0.054316 -0.000074 0.000416 3 C 0.392459 0.395175 -0.016284 -0.009493 4 C -0.009493 -0.016287 0.395218 0.392459 5 C 0.000417 -0.000076 -0.054310 -0.044221 6 C 0.000120 0.000332 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002376 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002371 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468340 -0.023493 0.000227 -0.000081 14 H -0.023493 0.477484 -0.001575 0.000226 15 H 0.000227 -0.001575 0.477377 -0.023475 16 H -0.000081 0.000226 -0.023475 0.468301 Mulliken atomic charges: 1 1 C -0.427170 2 C -0.219565 3 C -0.427183 4 C -0.427228 5 C -0.219468 6 C -0.427223 7 H 0.214941 8 H 0.208715 9 H 0.208816 10 H 0.217644 11 H 0.214956 12 H 0.217605 13 H 0.214939 14 H 0.217608 15 H 0.217646 16 H 0.214966 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005377 2 C -0.010850 3 C 0.005365 4 C 0.005384 5 C -0.010652 6 C 0.005377 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064533 2 C -0.169017 3 C 0.064486 4 C 0.064243 5 C -0.168740 6 C 0.064178 7 H 0.004904 8 H 0.022869 9 H 0.022943 10 H 0.003733 11 H 0.004972 12 H 0.003651 13 H 0.004892 14 H 0.003645 15 H 0.003724 16 H 0.004985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073088 2 C -0.146148 3 C 0.073023 4 C 0.072952 5 C -0.145798 6 C 0.072883 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): = 587.7780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8236 YY= -35.7149 ZZ= -36.1428 XY= 0.0006 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9298 YY= 3.1789 ZZ= 2.7510 XY= 0.0006 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= 0.0008 ZZZ= 1.4123 XYY= -0.0007 XXY= 0.0002 XXZ= -2.2477 XZZ= -0.0044 YZZ= -0.0008 YYZ= -1.4203 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1583 YYYY= -307.7530 ZZZZ= -89.1446 XXXY= 0.0039 XXXZ= -0.0012 YYYX= -0.0031 YYYZ= -0.0005 ZZZX= 0.0020 ZZZY= -0.0002 XXYY= -116.4667 XXZZ= -75.9958 YYZZ= -68.2326 XXYZ= -0.0003 YYXZ= -0.0009 ZZXY= 0.0031 N-N= 2.288345680745D+02 E-N=-9.960148475071D+02 KE= 2.312136861392D+02 Exact polarizability: 63.745 0.002 74.238 -0.004 -0.001 50.334 Approx polarizability: 59.553 0.002 74.159 -0.004 -0.001 47.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0100 -2.8262 -2.0883 0.0007 0.0007 0.0007 Low frequencies --- 2.4736 155.2963 382.0474 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.0100 155.2963 382.0474 Red. masses -- 8.4542 2.2249 5.3922 Frc consts -- 3.5147 0.0316 0.4637 IR Inten -- 1.6156 0.0000 0.0610 Raman Activ -- 27.0244 0.1942 42.1291 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2172 441.8563 459.2849 Red. masses -- 4.5462 2.1411 2.1413 Frc consts -- 0.4184 0.2463 0.2661 IR Inten -- 0.0000 12.1950 0.0670 Raman Activ -- 21.0851 18.1965 1.7645 Depolar (P) -- 0.7500 0.7500 0.1210 Depolar (U) -- 0.8571 0.8571 0.2159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.14 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.06 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.03 -0.04 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.10 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.03 -0.04 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.02 0.03 -0.18 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.44 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.15 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.19 -0.14 -0.05 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.04 0.02 -0.09 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.16 -0.26 -0.07 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.02 -0.03 -0.18 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.16 0.26 -0.07 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.19 0.14 -0.05 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.04 -0.01 -0.09 7 8 9 A A A Frequencies -- 459.8374 494.2448 858.5010 Red. masses -- 1.7262 1.8141 1.4369 Frc consts -- 0.2151 0.2611 0.6240 IR Inten -- 2.7242 0.0413 0.1272 Raman Activ -- 0.6604 8.1985 5.1408 Depolar (P) -- 0.6851 0.1988 0.7302 Depolar (U) -- 0.8131 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 0.05 0.00 -0.10 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 -0.04 0.01 4 6 0.00 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.01 0.00 0.14 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.00 -0.09 -0.03 0.05 0.09 0.02 0.00 0.03 0.01 7 1 0.04 -0.04 0.26 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.19 0.00 -0.07 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.06 0.00 0.12 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.06 -0.39 -0.06 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.11 0.33 0.04 -0.12 0.32 0.04 0.21 -0.08 0.01 13 1 0.04 0.04 0.26 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.11 -0.33 0.04 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 -0.06 0.39 -0.06 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.29 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4457 872.0834 886.0509 Red. masses -- 1.2602 1.4577 1.0882 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.9186 71.8032 7.3751 Raman Activ -- 1.1378 6.2451 0.6235 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 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.38 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2277 1085.2069 1105.8324 Red. masses -- 1.2295 1.0423 1.8277 Frc consts -- 0.6974 0.7232 1.3169 IR Inten -- 0.0000 0.0000 2.6513 Raman Activ -- 0.7806 3.8301 7.1324 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.15 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2693 1131.1372 1160.6791 Red. masses -- 1.0766 1.9130 1.2594 Frc consts -- 0.7947 1.4421 0.9997 IR Inten -- 0.2044 26.4807 0.1544 Raman Activ -- 0.0001 0.1133 19.3157 Depolar (P) -- 0.7500 0.7499 0.3197 Depolar (U) -- 0.8571 0.8571 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.35 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.35 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5582 1188.2354 1198.1429 Red. masses -- 1.2212 1.2189 1.2364 Frc consts -- 0.9724 1.0140 1.0458 IR Inten -- 31.4841 0.0001 0.0000 Raman Activ -- 2.9785 5.4230 6.9362 Depolar (P) -- 0.7497 0.1502 0.7500 Depolar (U) -- 0.8570 0.2612 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.06 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.06 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4704 1396.5043 1403.1307 Red. masses -- 1.2706 1.4487 2.0930 Frc consts -- 1.1115 1.6646 2.4279 IR Inten -- 20.3810 3.5330 2.1070 Raman Activ -- 3.2411 7.0435 2.6110 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 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6802 1423.5438 1582.9918 Red. masses -- 1.8760 1.3468 1.3353 Frc consts -- 2.2214 1.6080 1.9715 IR Inten -- 0.1059 0.0001 10.4179 Raman Activ -- 9.9411 8.8725 0.0175 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7479 1671.4583 1687.0888 Red. masses -- 1.1983 1.2691 1.5063 Frc consts -- 1.8069 2.0890 2.5261 IR Inten -- 0.0000 0.5762 0.0663 Raman Activ -- 9.3412 3.5406 23.4204 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 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.02 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.02 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.33 -0.05 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.07 0.26 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.35 0.05 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.35 0.05 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.28 31 32 33 A A A Frequencies -- 1687.1757 1747.5745 3302.0523 Red. masses -- 1.2404 2.8545 1.0709 Frc consts -- 2.0803 5.1363 6.8795 IR Inten -- 8.4637 0.0000 0.3808 Raman Activ -- 10.5383 22.2529 20.6007 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 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.01 0.06 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.06 0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.01 0.16 -0.34 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.01 -0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.07 0.33 0.06 0.01 0.30 0.08 0.00 -0.01 0.19 11 1 -0.01 0.16 -0.34 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 -0.07 0.33 0.06 0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.01 -0.15 -0.32 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.06 -0.31 0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.06 -0.31 0.06 -0.01 0.30 -0.08 0.00 0.01 0.18 16 1 -0.01 -0.15 -0.32 -0.01 0.00 0.20 -0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8785 3307.3553 3308.9980 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8063 6.9704 6.9381 IR Inten -- 0.0005 27.4351 31.1007 Raman Activ -- 26.9656 77.5303 2.2518 Depolar (P) -- 0.7500 0.7015 0.7498 Depolar (U) -- 0.8571 0.8246 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.14 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.65 -0.07 0.00 0.39 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.43 10 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.16 -0.09 -0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.14 -0.08 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.16 -0.09 -0.03 0.16 -0.10 37 38 39 A A A Frequencies -- 3317.5122 3324.6502 3379.8021 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9319 7.5046 IR Inten -- 30.9214 1.1075 0.0003 Raman Activ -- 0.2724 361.8972 23.5124 Depolar (P) -- 0.7457 0.0785 0.7500 Depolar (U) -- 0.8544 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.03 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9042 3396.8427 3403.6700 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5731 7.6030 IR Inten -- 1.5790 12.5583 40.0988 Raman Activ -- 36.0555 92.0195 97.7962 Depolar (P) -- 0.7500 0.7500 0.6035 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.95690 480.12840 758.19297 X 1.00000 0.00005 -0.00001 Y -0.00005 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18040 0.11424 Rotational constants (GHZ): 4.53502 3.75887 2.38032 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.4 (Joules/Mol) 95.30267 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 549.68 568.63 635.73 660.81 (Kelvin) 661.60 711.11 1235.19 1245.18 1254.73 1274.83 1411.77 1561.37 1591.04 1610.38 1627.45 1669.96 1672.66 1709.60 1723.86 1753.10 2009.26 2018.79 2039.72 2048.16 2277.57 2301.68 2404.85 2427.34 2427.47 2514.37 4750.91 4752.10 4758.54 4760.90 4773.15 4783.42 4862.78 4868.68 4887.29 4897.12 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= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 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 0.752 1.508 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 0.257374D-56 -56.589436 -130.301991 Total V=0 0.185277D+14 13.267822 30.550288 Vib (Bot) 0.646300D-69 -69.189566 -159.314863 Vib (Bot) 1 0.130366D+01 0.115165 0.265178 Vib (Bot) 2 0.472576D+00 -0.325528 -0.749557 Vib (Bot) 3 0.452556D+00 -0.344327 -0.792843 Vib (Bot) 4 0.390660D+00 -0.408201 -0.939918 Vib (Bot) 5 0.370551D+00 -0.431152 -0.992763 Vib (Bot) 6 0.369937D+00 -0.431872 -0.994422 Vib (Bot) 7 0.334229D+00 -0.475956 -1.095930 Vib (V=0) 0.465255D+01 0.667691 1.537416 Vib (V=0) 1 0.189626D+01 0.277897 0.639883 Vib (V=0) 2 0.118799D+01 0.074812 0.172261 Vib (V=0) 3 0.117439D+01 0.069814 0.160752 Vib (V=0) 4 0.113452D+01 0.054812 0.126209 Vib (V=0) 5 0.112234D+01 0.050125 0.115417 Vib (V=0) 6 0.112198D+01 0.049983 0.115091 Vib (V=0) 7 0.110142D+01 0.041954 0.096602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136249D+06 5.134333 11.822239 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004110 0.000011003 -0.000053633 2 6 0.000005678 -0.000027729 0.000047066 3 6 -0.000014501 0.000024984 -0.000049711 4 6 0.000088619 -0.000007785 0.000001494 5 6 -0.000157100 0.000017694 0.000011418 6 6 0.000085492 0.000005432 0.000026356 7 1 0.000009479 -0.000009113 0.000011236 8 1 0.000007370 0.000012263 -0.000005563 9 1 0.000013838 -0.000014009 -0.000019759 10 1 -0.000006567 -0.000007071 0.000003906 11 1 -0.000012234 0.000002449 -0.000000495 12 1 -0.000000959 -0.000003583 0.000000742 13 1 0.000011025 0.000005976 0.000009315 14 1 -0.000007335 -0.000007619 0.000000014 15 1 -0.000018518 -0.000002905 0.000014308 16 1 -0.000000177 0.000000013 0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157100 RMS 0.000033205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031623 RMS 0.000010192 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. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 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 --- 0.06457 0.06621 0.06645 0.06914 0.07536 Eigenvalues --- 0.08521 0.08740 0.10155 0.13075 0.13196 Eigenvalues --- 0.14245 0.16302 0.22104 0.38562 0.38613 Eigenvalues --- 0.38965 0.39089 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48020 Eigenvalues --- 0.48503 0.57780 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R1 R12 1 -0.55520 0.55519 0.14999 -0.14997 -0.14997 R9 D10 D4 D28 D23 1 0.14997 0.11748 0.11745 -0.11740 -0.11736 Angle between quadratic step and forces= 44.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024429 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61060 0.00000 0.00000 -0.00005 -0.00005 2.61055 R5 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R6 4.04395 0.00001 0.00000 0.00003 0.00003 4.04398 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61050 0.00000 0.00000 0.00005 0.00005 2.61055 R10 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61053 -0.00002 0.00000 0.00002 0.00002 2.61055 R13 2.03403 -0.00001 0.00000 0.00002 0.00002 2.03404 R14 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04409 0.00002 0.00000 -0.00010 -0.00010 4.04398 A1 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A2 2.07434 0.00001 0.00000 0.00005 0.00005 2.07439 A3 2.00153 0.00001 0.00000 0.00013 0.00013 2.00165 A4 2.12380 0.00000 0.00000 -0.00001 -0.00001 2.12379 A5 2.04988 -0.00001 0.00000 0.00001 0.00001 2.04989 A6 2.04976 0.00001 0.00000 0.00013 0.00013 2.04989 A7 1.80457 0.00000 0.00000 -0.00015 -0.00015 1.80442 A8 2.08822 -0.00001 0.00000 -0.00012 -0.00012 2.08810 A9 2.07425 0.00001 0.00000 0.00014 0.00014 2.07439 A10 1.76415 0.00000 0.00000 -0.00009 -0.00009 1.76406 A11 1.59506 0.00000 0.00000 0.00006 0.00006 1.59512 A12 2.00156 0.00000 0.00000 0.00009 0.00009 2.00165 A13 1.80411 0.00001 0.00000 0.00031 0.00031 1.80442 A14 1.59510 0.00000 0.00000 0.00002 0.00002 1.59512 A15 1.76393 0.00001 0.00000 0.00013 0.00013 1.76406 A16 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07439 A17 2.08823 0.00000 0.00000 -0.00013 -0.00013 2.08810 A18 2.00173 0.00000 0.00000 -0.00007 -0.00007 2.00165 A19 2.12359 0.00002 0.00000 0.00020 0.00020 2.12379 A20 2.05026 -0.00003 0.00000 -0.00037 -0.00037 2.04989 A21 2.05001 0.00000 0.00000 -0.00011 -0.00011 2.04989 A22 2.07452 -0.00001 0.00000 -0.00014 -0.00014 2.07439 A23 2.08809 0.00001 0.00000 0.00001 0.00001 2.08810 A24 2.00176 0.00000 0.00000 -0.00011 -0.00011 2.00165 A25 1.80452 0.00000 0.00000 -0.00010 -0.00010 1.80442 A26 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A27 1.59503 0.00000 0.00000 0.00009 0.00009 1.59512 A28 1.80411 0.00000 0.00000 0.00031 0.00031 1.80442 A29 1.59520 0.00000 0.00000 -0.00007 -0.00007 1.59512 A30 1.76387 0.00001 0.00000 0.00019 0.00019 1.76406 D1 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D2 0.30414 -0.00001 0.00000 -0.00035 -0.00035 0.30379 D3 -0.60121 0.00000 0.00000 0.00021 0.00021 -0.60100 D4 2.91424 0.00000 0.00000 -0.00021 -0.00021 2.91404 D5 -1.12967 0.00000 0.00000 -0.00047 -0.00047 -1.13015 D6 -3.07175 0.00000 0.00000 -0.00019 -0.00019 -3.07194 D7 0.60144 -0.00001 0.00000 -0.00045 -0.00045 0.60100 D8 1.63808 0.00000 0.00000 -0.00008 -0.00008 1.63801 D9 -0.30399 0.00000 0.00000 0.00020 0.00020 -0.30379 D10 -2.91399 0.00000 0.00000 -0.00005 -0.00005 -2.91404 D11 -0.00061 0.00002 0.00000 0.00061 0.00061 0.00000 D12 2.09606 0.00001 0.00000 0.00063 0.00063 2.09669 D13 -2.17127 0.00001 0.00000 0.00057 0.00057 -2.17070 D14 2.17032 0.00000 0.00000 0.00038 0.00038 2.17070 D15 -2.01619 -0.00001 0.00000 0.00040 0.00040 -2.01580 D16 -0.00034 -0.00001 0.00000 0.00034 0.00034 0.00000 D17 -2.09716 0.00000 0.00000 0.00047 0.00047 -2.09669 D18 -0.00049 -0.00001 0.00000 0.00049 0.00049 0.00000 D19 2.01536 0.00000 0.00000 0.00043 0.00043 2.01580 D20 1.13112 -0.00003 0.00000 -0.00097 -0.00097 1.13015 D21 -1.63790 0.00000 0.00000 -0.00010 -0.00010 -1.63801 D22 -0.59982 -0.00003 0.00000 -0.00117 -0.00117 -0.60100 D23 2.91434 -0.00001 0.00000 -0.00030 -0.00030 2.91404 D24 3.07260 -0.00001 0.00000 -0.00066 -0.00066 3.07194 D25 0.30358 0.00001 0.00000 0.00021 0.00021 0.30379 D26 0.60019 0.00002 0.00000 0.00081 0.00081 0.60100 D27 -3.07224 0.00001 0.00000 0.00030 0.00030 -3.07194 D28 -2.91392 -0.00001 0.00000 -0.00011 -0.00011 -2.91404 D29 -0.30317 -0.00002 0.00000 -0.00062 -0.00062 -0.30379 D30 1.12987 0.00001 0.00000 0.00028 0.00028 1.13015 D31 -1.63786 0.00000 0.00000 -0.00014 -0.00014 -1.63801 D32 0.00015 -0.00002 0.00000 -0.00015 -0.00015 0.00000 D33 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D34 2.17064 0.00000 0.00000 0.00006 0.00006 2.17070 D35 -2.17075 0.00000 0.00000 0.00005 0.00005 -2.17070 D36 2.01564 0.00001 0.00000 0.00016 0.00016 2.01580 D37 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D38 2.09678 -0.00001 0.00000 -0.00009 -0.00009 2.09669 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D40 -2.01592 0.00000 0.00000 0.00012 0.00012 -2.01580 D41 -1.13090 0.00003 0.00000 0.00075 0.00075 -1.13015 D42 1.63817 0.00000 0.00000 -0.00017 -0.00017 1.63801 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-9.892787D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6461 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8509 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.679 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6847 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4497 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4429 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3943 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.646 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8456 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0785 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3904 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6811 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3676 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3927 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0658 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8555 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6468 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6904 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6728 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4712 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4567 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8613 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6387 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6923 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3913 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0769 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3886 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3678 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.398 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0624 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0054 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.426 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4468 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9738 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7256 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9982 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4602 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8552 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4174 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9591 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0347 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0955 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4047 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3504 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5195 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0196 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1583 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0281 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4718 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.8086 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8448 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.3673 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9793 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.047 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.3937 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.3882 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0265 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9555 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.3701 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7368 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8426 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0086 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1291 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3683 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3747 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4875 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.0151 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1367 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.001 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5036 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7959 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.6302675211,2.7141467043,-0.0669133657|C,1.3773131756,1.5 535967167,-0.1254972994|C,0.8378645416,0.3655454741,-0.5793604762|C,-0 .664668621,-0.0847571031,0.8763476448|C,-0.5735908011,0.9684142723,1.7 656466127|C,-0.8720047886,2.2636041336,1.3890918725|H,1.0627458277,3.6 037418118,0.3513161841|H,2.2522879205,1.4946970943,0.4986264374|H,0.05 25129767,0.8349038182,2.6309340678|H,-1.6542200152,2.427756564,0.67133 57328|H,-0.7288247946,3.0662644232,2.088069232|H,-0.1152917537,2.88928 24718,-0.8202345264|H,1.4282021739,-0.5311215912,-0.5507636249|H,0.105 3192489,0.3954708555,-1.3645316488|H,-1.4339083,-0.0652965707,0.126766 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0.00001769,-0.00001142,-0.00008549,-0.00000543,-0.00002636,-0.00000948 ,0.00000911,-0.00001124,-0.00000737,-0.00001226,0.00000556,-0.00001384 ,0.00001401,0.00001976,0.00000657,0.00000707,-0.00000391,0.00001223,-0 .00000245,0.00000050,0.00000096,0.00000358,-0.00000074,-0.00001103,-0. 00000598,-0.00000932,0.00000733,0.00000762,-0.00000001,0.00001852,0.00 000290,-0.00001431,0.00000018,-0.00000001,-0.00000331|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 15:25:16 2012.