Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 18-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS \hf\ew109_boatTS_opt_QST2_SUCCESS.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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; ---------------- Boat TS Opt+Freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5712 3.46849 -2.13821 H -0.40992 3.48264 -1.66699 H 0.75058 4.21594 -2.90657 C 1.50046 2.57651 -1.79306 H 2.47076 2.60299 -2.29306 C 1.33866 1.51749 -0.73716 H 0.34269 1.52014 -0.27502 H 1.50509 0.50066 -1.12151 C 2.45926 1.94177 0.24304 H 2.08235 2.17882 1.24668 H 3.20705 1.14506 0.36722 C 2.99921 3.14397 -0.48209 H 3.40049 2.95501 -1.47981 C 3.00623 4.39045 -0.00826 H 2.61572 4.62822 0.97958 H 3.40538 5.22111 -0.58438 ------------ Boat TS FAIL ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.75565 1.58555 0.23106 H 1.37874 1.82259 1.23469 H 2.50344 0.78884 0.35523 C 2.29559 2.78775 -0.49407 H 2.69688 2.59878 -1.49179 C 2.30262 4.03422 -0.02024 H 1.91211 4.27199 0.9676 H 2.70177 4.86488 -0.59636 C -0.13241 3.11226 -2.15019 H -1.11354 3.12641 -1.67897 H 0.04697 3.85971 -2.91855 C 0.79685 2.22029 -1.80504 H 1.76715 2.24676 -2.30504 C 0.63505 1.16126 -0.74914 H -0.36092 1.16392 -0.287 H 0.80148 0.14444 -1.13349 Iteration 1 RMS(Cart)= 0.09355308 RMS(Int)= 0.24284474 Iteration 2 RMS(Cart)= 0.05382133 RMS(Int)= 0.18001437 Iteration 3 RMS(Cart)= 0.05562388 RMS(Int)= 0.12690966 Iteration 4 RMS(Cart)= 0.06147783 RMS(Int)= 0.08227175 Iteration 5 RMS(Cart)= 0.05329478 RMS(Int)= 0.04485877 Iteration 6 RMS(Cart)= 0.04584665 RMS(Int)= 0.01936290 Iteration 7 RMS(Cart)= 0.00996821 RMS(Int)= 0.01788895 Iteration 8 RMS(Cart)= 0.00007431 RMS(Int)= 0.01788885 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,4) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R4 R(4,5) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R5 R(4,6) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(6,7) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(6,8) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 2.456 1.5481 3.3639 estimate D2E/DX2 ! ! R9 R(9,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R12 R(12,13) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R13 R(12,14) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,14) 2.456 3.3639 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.073 116.4789 106.6558 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.3328 121.6515 113.0371 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.8753 121.869 112.9146 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.3785 118.9809 115.7286 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.3785 115.7286 118.9809 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.3328 113.0371 121.6515 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.8753 112.9146 121.869 estimate D2E/DX2 ! ! A9 A(4,6,9) 80.6865 100.0 60.9888 estimate D2E/DX2 ! ! A10 A(7,6,8) 113.073 106.6558 116.4789 estimate D2E/DX2 ! ! A11 A(7,6,9) 112.0719 112.9207 112.011 estimate D2E/DX2 ! ! A12 A(8,6,9) 103.7784 111.4174 98.0287 estimate D2E/DX2 ! ! A13 A(6,9,10) 112.0719 112.9207 112.011 estimate D2E/DX2 ! ! A14 A(6,9,11) 103.7784 111.4174 98.0287 estimate D2E/DX2 ! ! A15 A(6,9,12) 80.6865 100.0 60.9888 estimate D2E/DX2 ! ! A16 A(10,9,11) 113.073 106.6558 116.4789 estimate D2E/DX2 ! ! A17 A(10,9,12) 119.3328 113.0371 121.6515 estimate D2E/DX2 ! ! A18 A(11,9,12) 120.8753 112.9146 121.869 estimate D2E/DX2 ! ! A19 A(9,12,13) 117.3785 115.7286 118.9809 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A21 A(13,12,14) 117.3785 118.9809 115.7286 estimate D2E/DX2 ! ! A22 A(12,14,15) 119.3328 121.6515 113.0371 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.8753 121.869 112.9146 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.073 116.4789 106.6558 estimate D2E/DX2 ! ! A25 A(2,1,14) 112.0719 112.011 112.9207 estimate D2E/DX2 ! ! A26 A(3,1,14) 103.7784 98.0287 111.4174 estimate D2E/DX2 ! ! A27 A(4,1,14) 80.6865 60.9888 100.0 estimate D2E/DX2 ! ! A28 A(1,14,12) 80.6865 60.9888 100.0 estimate D2E/DX2 ! ! A29 A(1,14,15) 112.0719 112.011 112.9207 estimate D2E/DX2 ! ! A30 A(1,14,16) 103.7784 98.0287 111.4174 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.0829 -179.8958 179.0753 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.6993 -0.7187 -1.7237 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 29.7953 0.387 57.8838 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -150.9868 179.5641 -122.9153 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 1.6993 1.7237 0.7187 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.9868 122.9153 -179.5641 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -108.4603 -118.5887 -98.5802 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.0829 -179.0753 179.8958 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -29.7953 -57.8838 -0.387 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 70.7575 60.6122 80.5969 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 117.9814 120.3968 115.0262 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -119.6841 -119.5944 -122.1059 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 122.3345 120.0089 122.8678 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -117.9814 -120.3968 -115.0262 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -122.3345 -120.0089 -122.8678 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 119.6841 119.5944 122.1059 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.7575 -60.6122 -80.5969 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 108.4603 118.5887 98.5802 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 179.0829 179.0753 -179.8958 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -1.6993 -1.7237 -0.7187 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 29.7953 57.8838 0.387 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.9868 -122.9153 179.5641 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.6993 0.7187 1.7237 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 150.9868 -179.5641 122.9153 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.0829 179.8958 -179.0753 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -29.7953 -0.387 -57.8838 estimate D2E/DX2 ! ! D30 D(14,1,4,5) -70.7575 -80.5969 -60.6122 estimate D2E/DX2 ! ! D31 D(14,1,4,6) 108.4603 98.5802 118.5887 estimate D2E/DX2 ! ! D32 D(2,1,14,12) 117.9814 115.0262 120.3968 estimate D2E/DX2 ! ! D33 D(2,1,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D34 D(2,1,14,16) -122.3345 -122.8678 -120.0089 estimate D2E/DX2 ! ! D35 D(3,1,14,12) -119.6841 -122.1059 -119.5944 estimate D2E/DX2 ! ! D36 D(3,1,14,15) 122.3345 122.8678 120.0089 estimate D2E/DX2 ! ! D37 D(3,1,14,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(4,1,14,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D39 D(4,1,14,15) -117.9814 -115.0262 -120.3968 estimate D2E/DX2 ! ! D40 D(4,1,14,16) 119.6841 122.1059 119.5944 estimate D2E/DX2 ! ! D41 D(9,12,14,1) -108.4603 -98.5802 -118.5887 estimate D2E/DX2 ! ! D42 D(13,12,14,1) 70.7575 80.5969 60.6122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836222 3.729033 -1.837002 2 1 0 -0.157560 3.826899 -1.392044 3 1 0 0.985012 4.382143 -2.701041 4 6 0 1.527223 2.494438 -1.729919 5 1 0 2.510883 2.427245 -2.199041 6 6 0 1.049313 1.345182 -1.048752 7 1 0 0.061862 1.372220 -0.580374 8 1 0 1.346191 0.341634 -1.364997 9 6 0 2.827129 2.018305 0.506324 10 1 0 2.434414 2.270524 1.494922 11 1 0 3.500970 1.157484 0.519812 12 6 0 2.972606 3.041693 -0.465627 13 1 0 3.382118 2.757115 -1.436961 14 6 0 2.614039 4.402156 -0.281926 15 1 0 2.214991 4.725202 0.683253 16 1 0 3.139791 5.197993 -0.816232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093237 0.000000 3 H 1.093277 1.824072 0.000000 4 C 1.418864 2.174421 2.191005 0.000000 5 H 2.151793 3.119432 2.530200 1.091868 0.000000 6 C 2.519820 2.780883 3.457937 1.418864 2.151793 7 H 2.780883 2.594687 3.795928 2.174421 3.119432 8 H 3.457937 3.795928 4.270969 2.191005 2.530200 9 C 3.518732 3.972805 4.389569 2.630065 2.754314 10 H 3.972805 4.180335 4.915873 3.357489 3.698077 11 H 4.389569 4.915873 5.205993 3.277867 3.159862 12 C 2.630065 3.357489 3.277867 1.996761 1.896170 13 H 2.754314 3.698077 3.159862 1.896170 1.203591 14 C 2.456010 3.040566 2.916546 2.630065 2.754314 15 H 3.040566 3.277622 3.617178 3.357489 3.698077 16 H 2.916546 3.617178 2.976775 3.277867 3.159862 6 7 8 9 10 6 C 0.000000 7 H 1.093237 0.000000 8 H 1.093277 1.824072 0.000000 9 C 2.456010 3.040566 2.916546 0.000000 10 H 3.040566 3.277622 3.617178 1.093237 0.000000 11 H 2.916546 3.617178 2.976775 1.093277 1.824072 12 C 2.630065 3.357489 3.277867 1.418864 2.174421 13 H 2.754314 3.698077 3.159862 2.151793 3.119432 14 C 3.518732 3.972805 4.389569 2.519820 2.780883 15 H 3.972805 4.180335 4.915873 2.780883 2.594687 16 H 4.389569 4.915873 5.205993 3.457937 3.795928 11 12 13 14 15 11 H 0.000000 12 C 2.191005 0.000000 13 H 2.530200 1.091868 0.000000 14 C 3.457937 1.418864 2.151793 0.000000 15 H 3.795928 2.174421 3.119432 1.093237 0.000000 16 H 4.270969 2.191005 2.530200 1.093277 1.824072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259910 1.228005 0.194322 2 1 0 1.297343 1.638811 1.206747 3 1 0 2.135485 1.488387 -0.406365 4 6 0 0.000000 0.998380 -0.416476 5 1 0 0.000000 0.601796 -1.433775 6 6 0 -1.259910 1.228005 0.194322 7 1 0 -1.297343 1.638811 1.206747 8 1 0 -2.135485 1.488387 -0.406365 9 6 0 -1.259910 -1.228005 0.194322 10 1 0 -1.297343 -1.638811 1.206747 11 1 0 -2.135485 -1.488387 -0.406365 12 6 0 0.000000 -0.998380 -0.416476 13 1 0 0.000000 -0.601796 -1.433775 14 6 0 1.259910 -1.228005 0.194322 15 1 0 1.297343 -1.638811 1.206747 16 1 0 2.135485 -1.488387 -0.406365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2822644 3.7871023 2.3165902 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.4706726654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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=4687369. SCF Done: E(RHF) = -231.414742602 A.U. after 11 cycles Convg = 0.4717D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17904 -11.17801 -11.17689 -11.17651 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10854 -1.01520 -0.92281 -0.87825 Alpha occ. eigenvalues -- -0.82535 -0.70971 -0.66421 -0.60744 -0.60204 Alpha occ. eigenvalues -- -0.56707 -0.53999 -0.53476 -0.51166 -0.48761 Alpha occ. eigenvalues -- -0.44058 -0.26328 -0.25378 Alpha virt. eigenvalues -- 0.09388 0.11094 0.23669 0.29292 0.30369 Alpha virt. eigenvalues -- 0.31649 0.34691 0.34779 0.35829 0.35950 Alpha virt. eigenvalues -- 0.36744 0.39198 0.49044 0.50456 0.54143 Alpha virt. eigenvalues -- 0.58126 0.62193 0.83045 0.86462 0.94831 Alpha virt. eigenvalues -- 0.97383 0.97808 1.02932 1.04011 1.04056 Alpha virt. eigenvalues -- 1.04526 1.04762 1.10761 1.14802 1.21613 Alpha virt. eigenvalues -- 1.24729 1.24821 1.25174 1.30218 1.30917 Alpha virt. eigenvalues -- 1.34838 1.34971 1.35670 1.35678 1.36931 Alpha virt. eigenvalues -- 1.43305 1.45600 1.59665 1.61468 1.76044 Alpha virt. eigenvalues -- 1.76560 1.76799 2.05920 2.11118 2.31752 Alpha virt. eigenvalues -- 2.94994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257743 0.392776 0.389075 0.466059 -0.045236 -0.071099 2 H 0.392776 0.474440 -0.026047 -0.052119 0.002070 0.000241 3 H 0.389075 -0.026047 0.470724 -0.047366 -0.001333 0.001846 4 C 0.466059 -0.052119 -0.047366 5.855409 0.424456 0.466059 5 H -0.045236 0.002070 -0.001333 0.424456 0.505282 -0.045236 6 C -0.071099 0.000241 0.001846 0.466059 -0.045236 5.257743 7 H 0.000241 0.001594 0.000009 -0.052119 0.002070 0.392776 8 H 0.001846 0.000009 -0.000048 -0.047366 -0.001333 0.389075 9 C -0.003842 0.000114 -0.000017 -0.054599 0.002278 0.034730 10 H 0.000114 -0.000015 0.000001 0.001055 -0.000107 -0.000569 11 H -0.000017 0.000001 0.000000 0.000636 0.000147 -0.001280 12 C -0.054599 0.001055 0.000636 -0.509349 -0.053904 -0.054599 13 H 0.002278 -0.000107 0.000147 -0.053904 -0.030956 0.002278 14 C 0.034730 -0.000569 -0.001280 -0.054599 0.002278 -0.003842 15 H -0.000569 -0.000151 0.000008 0.001055 -0.000107 0.000114 16 H -0.001280 0.000008 -0.000104 0.000636 0.000147 -0.000017 7 8 9 10 11 12 1 C 0.000241 0.001846 -0.003842 0.000114 -0.000017 -0.054599 2 H 0.001594 0.000009 0.000114 -0.000015 0.000001 0.001055 3 H 0.000009 -0.000048 -0.000017 0.000001 0.000000 0.000636 4 C -0.052119 -0.047366 -0.054599 0.001055 0.000636 -0.509349 5 H 0.002070 -0.001333 0.002278 -0.000107 0.000147 -0.053904 6 C 0.392776 0.389075 0.034730 -0.000569 -0.001280 -0.054599 7 H 0.474440 -0.026047 -0.000569 -0.000151 0.000008 0.001055 8 H -0.026047 0.470724 -0.001280 0.000008 -0.000104 0.000636 9 C -0.000569 -0.001280 5.257743 0.392776 0.389075 0.466059 10 H -0.000151 0.000008 0.392776 0.474440 -0.026047 -0.052119 11 H 0.000008 -0.000104 0.389075 -0.026047 0.470724 -0.047366 12 C 0.001055 0.000636 0.466059 -0.052119 -0.047366 5.855409 13 H -0.000107 0.000147 -0.045236 0.002070 -0.001333 0.424456 14 C 0.000114 -0.000017 -0.071099 0.000241 0.001846 0.466059 15 H -0.000015 0.000001 0.000241 0.001594 0.000009 -0.052119 16 H 0.000001 0.000000 0.001846 0.000009 -0.000048 -0.047366 13 14 15 16 1 C 0.002278 0.034730 -0.000569 -0.001280 2 H -0.000107 -0.000569 -0.000151 0.000008 3 H 0.000147 -0.001280 0.000008 -0.000104 4 C -0.053904 -0.054599 0.001055 0.000636 5 H -0.030956 0.002278 -0.000107 0.000147 6 C 0.002278 -0.003842 0.000114 -0.000017 7 H -0.000107 0.000114 -0.000015 0.000001 8 H 0.000147 -0.000017 0.000001 0.000000 9 C -0.045236 -0.071099 0.000241 0.001846 10 H 0.002070 0.000241 0.001594 0.000009 11 H -0.001333 0.001846 0.000009 -0.000048 12 C 0.424456 0.466059 -0.052119 -0.047366 13 H 0.505282 -0.045236 0.002070 -0.001333 14 C -0.045236 5.257743 0.392776 0.389075 15 H 0.002070 0.392776 0.474440 -0.026047 16 H -0.001333 0.389075 -0.026047 0.470724 Mulliken atomic charges: 1 1 C -0.368220 2 H 0.206699 3 H 0.213752 4 C -0.343943 5 H 0.239483 6 C -0.368220 7 H 0.206699 8 H 0.213752 9 C -0.368220 10 H 0.206699 11 H 0.213752 12 C -0.343943 13 H 0.239483 14 C -0.368220 15 H 0.206699 16 H 0.213752 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052230 4 C -0.104460 6 C 0.052230 9 C 0.052230 12 C -0.104460 14 C 0.052230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.1376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3796 Tot= 0.3796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0292 YY= -42.7974 ZZ= -36.9838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9076 YY= -3.8606 ZZ= 1.9530 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2387 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4594 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7466 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5381 YYYY= -427.7332 ZZZZ= -91.5250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0273 XXZZ= -72.5111 YYZZ= -77.0139 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264706726654D+02 E-N=-9.906009518605D+02 KE= 2.308191293290D+02 Symmetry A1 KE= 7.409940219534D+01 Symmetry A2 KE= 3.948606584493D+01 Symmetry B1 KE= 4.080019490538D+01 Symmetry B2 KE= 7.643346638331D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004128014 -0.041820834 -0.003302144 2 1 0.015009669 -0.002059741 0.001341929 3 1 0.012183448 -0.003869418 0.017521671 4 6 -0.133500189 -0.041588471 -0.089683565 5 1 -0.067098461 -0.018213014 -0.036941391 6 6 -0.002447887 0.031743849 -0.027627210 7 1 0.014394420 0.004823057 -0.000933952 8 1 0.010463029 0.015376935 0.011157628 9 6 0.012846786 0.037534769 -0.014248789 10 1 -0.001747895 -0.001288800 -0.015053814 11 1 -0.016830799 0.005042855 -0.012716587 12 6 0.105113098 0.048756091 0.119034128 13 1 0.044307106 0.023967735 0.060506296 14 6 0.019422687 -0.036029914 0.010076277 15 1 -0.001132646 -0.008171598 -0.012777932 16 1 -0.015110380 -0.014203499 -0.006352544 ------------------------------------------------------------------- Cartesian Forces: Max 0.133500189 RMS 0.040182388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101447259 RMS 0.036815624 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01779 0.01839 0.01840 0.03199 Eigenvalues --- 0.03253 0.03709 0.03856 0.04984 0.04984 Eigenvalues --- 0.05023 0.05061 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10055 0.10186 0.12550 0.15994 Eigenvalues --- 0.15998 0.17460 0.21946 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41933 0.426321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D14 D17 D36 D34 1 0.22595 0.22595 0.22146 0.22146 0.22146 D15 D18 D37 D11 D39 1 0.22146 0.21696 0.21696 0.19867 0.19867 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00300 0.00000 0.05061 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.05452 0.05452 -0.03472 0.01839 4 R4 0.00000 0.00000 0.00000 0.01840 5 R5 -0.05452 -0.05452 -0.07037 0.03199 6 R6 -0.00300 -0.00300 0.00000 0.03253 7 R7 -0.00408 -0.00408 0.00000 0.03709 8 R8 0.57847 0.57847 0.07173 0.03856 9 R9 -0.00300 -0.00300 0.00000 0.04984 10 R10 -0.00408 -0.00408 -0.00830 0.04984 11 R11 -0.05452 -0.05452 0.00000 0.05023 12 R12 0.00000 0.00000 0.00000 0.00732 13 R13 0.05452 0.05452 0.00000 0.05111 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57847 -0.57847 0.00411 0.07568 17 A1 -0.02788 -0.02788 0.00000 0.07667 18 A2 -0.02438 -0.02438 0.00000 0.08141 19 A3 -0.02570 -0.02570 -0.00667 0.08359 20 A4 -0.00950 -0.00950 0.00000 0.08823 21 A5 0.00000 0.00000 0.00000 0.08823 22 A6 0.00950 0.00950 0.00000 0.10055 23 A7 0.02438 0.02438 -0.08493 0.10186 24 A8 0.02570 0.02570 0.00000 0.12550 25 A9 -0.11265 -0.11265 0.00000 0.15994 26 A10 0.02788 0.02788 0.00000 0.15998 27 A11 0.00015 0.00015 0.00000 0.17460 28 A12 -0.04000 -0.04000 0.06562 0.21946 29 A13 0.00015 0.00015 0.00000 0.34434 30 A14 -0.04000 -0.04000 -0.00635 0.34437 31 A15 -0.11265 -0.11265 -0.01226 0.34437 32 A16 0.02788 0.02788 -0.00445 0.34437 33 A17 0.02438 0.02438 0.00000 0.34440 34 A18 0.02570 0.02570 -0.01250 0.34441 35 A19 0.00950 0.00950 -0.00294 0.34441 36 A20 0.00000 0.00000 -0.00340 0.34441 37 A21 -0.00950 -0.00950 -0.01935 0.34598 38 A22 -0.02438 -0.02438 -0.02387 0.34598 39 A23 -0.02570 -0.02570 0.00000 0.38202 40 A24 -0.02788 -0.02788 0.00000 0.40613 41 A25 -0.00015 -0.00015 0.00000 0.41933 42 A26 0.04000 0.04000 -0.07439 0.42632 43 A27 0.11265 0.11265 0.000001000.00000 44 A28 0.11265 0.11265 0.000001000.00000 45 A29 -0.00015 -0.00015 0.000001000.00000 46 A30 0.04000 0.04000 0.000001000.00000 47 D1 -0.00443 -0.00443 0.000001000.00000 48 D2 -0.00437 -0.00437 0.000001000.00000 49 D3 0.16843 0.16843 0.000001000.00000 50 D4 0.16849 0.16849 0.000001000.00000 51 D5 -0.00437 -0.00437 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 0.05534 0.05534 0.000001000.00000 54 D8 -0.00443 -0.00443 0.000001000.00000 55 D9 0.16843 0.16843 0.000001000.00000 56 D10 0.05527 0.05527 0.000001000.00000 57 D11 -0.01559 -0.01559 0.000001000.00000 58 D12 -0.00718 -0.00718 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00840 0.00840 0.000001000.00000 62 D16 0.01559 0.01559 0.000001000.00000 63 D17 -0.00840 -0.00840 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00718 0.00718 0.000001000.00000 66 D20 -0.05527 -0.05527 0.000001000.00000 67 D21 -0.05534 -0.05534 0.000001000.00000 68 D22 0.00443 0.00443 0.000001000.00000 69 D23 0.00437 0.00437 0.000001000.00000 70 D24 -0.16843 -0.16843 0.000001000.00000 71 D25 -0.16849 -0.16849 0.000001000.00000 72 D26 0.00437 0.00437 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00443 0.00443 0.000001000.00000 75 D29 -0.16843 -0.16843 0.000001000.00000 76 D30 0.05527 0.05527 0.000001000.00000 77 D31 0.05534 0.05534 0.000001000.00000 78 D32 0.01559 0.01559 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.00840 0.00840 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00840 -0.00840 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01559 -0.01559 0.000001000.00000 86 D40 -0.00718 -0.00718 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.061097379D-02 Lambda=-1.27592254D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.07386762 RMS(Int)= 0.00249375 Iteration 2 RMS(Cart)= 0.00322864 RMS(Int)= 0.00052556 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00052551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052551 ClnCor: largest displacement from symmetrization is 5.59D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06592 -0.01328 0.00000 -0.00737 -0.00737 2.05855 R2 2.06599 -0.01450 0.00000 -0.00805 -0.00805 2.05794 R3 2.68126 -0.07439 0.00000 -0.03554 -0.03507 2.64620 R4 2.06333 -0.04346 0.00000 -0.02393 -0.02393 2.03940 R5 2.68126 -0.07439 0.00000 -0.03452 -0.03507 2.64620 R6 2.06592 -0.01328 0.00000 -0.00731 -0.00737 2.05855 R7 2.06599 -0.01450 0.00000 -0.00798 -0.00805 2.05794 R8 4.64119 0.10145 0.00000 0.15381 0.16471 4.80589 R9 2.06592 -0.01328 0.00000 -0.00731 -0.00737 2.05855 R10 2.06599 -0.01450 0.00000 -0.00798 -0.00805 2.05794 R11 2.68126 -0.07439 0.00000 -0.03452 -0.03507 2.64620 R12 2.06333 -0.04346 0.00000 -0.02393 -0.02393 2.03940 R13 2.68126 -0.07439 0.00000 -0.03554 -0.03507 2.64620 R14 2.06592 -0.01328 0.00000 -0.00737 -0.00737 2.05855 R15 2.06599 -0.01450 0.00000 -0.00805 -0.00805 2.05794 R16 4.64119 0.10145 0.00000 0.16469 0.16471 4.80589 A1 1.97350 0.01241 0.00000 0.00959 0.00929 1.98278 A2 2.08275 -0.00969 0.00000 -0.00892 -0.00782 2.07493 A3 2.10967 -0.00613 0.00000 -0.00609 -0.00677 2.10290 A4 2.04864 -0.03034 0.00000 -0.01929 -0.01947 2.02917 A5 2.18583 0.06042 0.00000 0.03839 0.03822 2.22404 A6 2.04864 -0.03034 0.00000 -0.01947 -0.01947 2.02917 A7 2.08275 -0.00969 0.00000 -0.00938 -0.00782 2.07493 A8 2.10967 -0.00613 0.00000 -0.00658 -0.00677 2.10290 A9 1.40824 0.04604 0.00000 0.05559 0.05246 1.46070 A10 1.97350 0.01241 0.00000 0.00906 0.00929 1.98278 A11 1.95602 -0.05528 0.00000 -0.05879 -0.05866 1.89736 A12 1.81127 0.01336 0.00000 0.01478 0.01462 1.82590 A13 1.95602 -0.05528 0.00000 -0.05879 -0.05866 1.89736 A14 1.81127 0.01336 0.00000 0.01478 0.01462 1.82590 A15 1.40824 0.04604 0.00000 0.05559 0.05246 1.46070 A16 1.97350 0.01241 0.00000 0.00906 0.00929 1.98278 A17 2.08275 -0.00969 0.00000 -0.00938 -0.00782 2.07493 A18 2.10967 -0.00613 0.00000 -0.00658 -0.00677 2.10290 A19 2.04864 -0.03034 0.00000 -0.01947 -0.01947 2.02917 A20 2.18583 0.06042 0.00000 0.03839 0.03822 2.22404 A21 2.04864 -0.03034 0.00000 -0.01929 -0.01947 2.02917 A22 2.08275 -0.00969 0.00000 -0.00892 -0.00782 2.07493 A23 2.10967 -0.00613 0.00000 -0.00609 -0.00677 2.10290 A24 1.97350 0.01241 0.00000 0.00959 0.00929 1.98278 A25 1.95602 -0.05528 0.00000 -0.05878 -0.05866 1.89736 A26 1.81127 0.01336 0.00000 0.01403 0.01462 1.82590 A27 1.40824 0.04604 0.00000 0.05347 0.05246 1.46070 A28 1.40824 0.04604 0.00000 0.05347 0.05246 1.46070 A29 1.95602 -0.05528 0.00000 -0.05878 -0.05866 1.89736 A30 1.81127 0.01336 0.00000 0.01403 0.01462 1.82590 D1 3.12559 -0.00831 0.00000 -0.02647 -0.02625 3.09933 D2 -0.02966 -0.03259 0.00000 -0.05986 -0.05732 -0.08698 D3 0.52003 -0.00475 0.00000 -0.01783 -0.01800 0.50203 D4 -2.63522 -0.02903 0.00000 -0.05122 -0.04907 -2.68428 D5 0.02966 0.03259 0.00000 0.05994 0.05732 0.08698 D6 2.63522 0.02903 0.00000 0.04805 0.04907 2.68428 D7 -1.89299 0.07154 0.00000 0.09777 0.09648 -1.79651 D8 -3.12559 0.00831 0.00000 0.02656 0.02625 -3.09933 D9 -0.52003 0.00475 0.00000 0.01467 0.01800 -0.50203 D10 1.23495 0.04726 0.00000 0.06438 0.06541 1.30037 D11 2.05916 0.00502 0.00000 0.00881 0.00735 2.06652 D12 -2.08888 -0.00172 0.00000 -0.00299 -0.00400 -2.09288 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.13514 -0.00674 0.00000 -0.01180 -0.01135 2.12379 D16 -2.05916 -0.00502 0.00000 -0.00881 -0.00735 -2.06652 D17 -2.13514 0.00674 0.00000 0.01180 0.01135 -2.12379 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08888 0.00172 0.00000 0.00299 0.00400 2.09288 D20 -1.23495 -0.04726 0.00000 -0.06438 -0.06541 -1.30037 D21 1.89299 -0.07154 0.00000 -0.09777 -0.09648 1.79651 D22 3.12559 -0.00831 0.00000 -0.02656 -0.02625 3.09933 D23 -0.02966 -0.03259 0.00000 -0.05994 -0.05732 -0.08698 D24 0.52003 -0.00475 0.00000 -0.01467 -0.01800 0.50203 D25 -2.63522 -0.02903 0.00000 -0.04805 -0.04907 -2.68428 D26 0.02966 0.03259 0.00000 0.05986 0.05732 0.08698 D27 2.63522 0.02903 0.00000 0.05122 0.04907 2.68428 D28 -3.12559 0.00831 0.00000 0.02647 0.02625 -3.09933 D29 -0.52003 0.00475 0.00000 0.01783 0.01800 -0.50203 D30 -1.23495 -0.04726 0.00000 -0.06542 -0.06541 -1.30037 D31 1.89299 -0.07154 0.00000 -0.09881 -0.09648 1.79651 D32 2.05916 0.00502 0.00000 0.00852 0.00735 2.06652 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.13514 0.00674 0.00000 0.01164 0.01135 -2.12379 D35 -2.08888 -0.00172 0.00000 -0.00312 -0.00400 -2.09288 D36 2.13514 -0.00674 0.00000 -0.01164 -0.01135 2.12379 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.05916 -0.00502 0.00000 -0.00852 -0.00735 -2.06652 D40 2.08888 0.00172 0.00000 0.00312 0.00400 2.09288 D41 -1.89299 0.07154 0.00000 0.09881 0.09648 -1.79651 D42 1.23495 0.04726 0.00000 0.06542 0.06541 1.30037 Item Value Threshold Converged? Maximum Force 0.101447 0.000450 NO RMS Force 0.036816 0.000300 NO Maximum Displacement 0.298636 0.001800 NO RMS Displacement 0.074872 0.001200 NO Predicted change in Energy=-1.267403D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809142 3.711894 -1.867450 2 1 0 -0.153754 3.842524 -1.375083 3 1 0 0.945666 4.354755 -2.735809 4 6 0 1.438034 2.462433 -1.802597 5 1 0 2.369976 2.368491 -2.338636 6 6 0 1.021489 1.336367 -1.081953 7 1 0 0.067217 1.370525 -0.557686 8 1 0 1.304864 0.336396 -1.407089 9 6 0 2.862396 2.033377 0.528309 10 1 0 2.414032 2.259084 1.495100 11 1 0 3.543614 1.184039 0.551170 12 6 0 3.056202 3.075110 -0.387167 13 1 0 3.540150 2.811546 -1.315072 14 6 0 2.650049 4.408904 -0.257188 15 1 0 2.193062 4.731083 0.677703 16 1 0 3.184416 5.202398 -0.777549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089338 0.000000 3 H 1.089016 1.822822 0.000000 4 C 1.400308 2.149699 2.166609 0.000000 5 H 2.112570 3.077405 2.476217 1.079203 0.000000 6 C 2.511021 2.783513 3.442624 1.400308 2.112570 7 H 2.783513 2.612996 3.797568 2.149699 3.077405 8 H 3.442624 3.797568 4.247555 2.166609 2.476217 9 C 3.573924 3.999134 4.440396 2.765143 2.928165 10 H 3.999134 4.163983 4.944545 3.445101 3.835550 11 H 4.440396 4.944545 5.254237 3.407048 3.336366 12 C 2.765143 3.445101 3.407048 2.235460 2.185966 13 H 2.928165 3.835550 3.336366 2.185966 1.616567 14 C 2.543168 3.071121 3.008557 2.765143 2.928165 15 H 3.071121 3.242069 3.653722 3.445101 3.835550 16 H 3.008557 3.653722 3.092779 3.407048 3.336366 6 7 8 9 10 6 C 0.000000 7 H 1.089338 0.000000 8 H 1.089016 1.822822 0.000000 9 C 2.543168 3.071121 3.008557 0.000000 10 H 3.071121 3.242069 3.653722 1.089338 0.000000 11 H 3.008557 3.653722 3.092779 1.089016 1.822822 12 C 2.765143 3.445101 3.407048 1.400308 2.149699 13 H 2.928165 3.835550 3.336366 2.112570 3.077405 14 C 3.573924 3.999134 4.440396 2.511021 2.783513 15 H 3.999134 4.163983 4.944545 2.783513 2.612996 16 H 4.440396 4.944545 5.254237 3.442624 3.797568 11 12 13 14 15 11 H 0.000000 12 C 2.166609 0.000000 13 H 2.476217 1.079203 0.000000 14 C 3.442624 1.400308 2.112570 0.000000 15 H 3.797568 2.149699 3.077405 1.089338 0.000000 16 H 4.247555 2.166609 2.476217 1.089016 1.822822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255511 1.271584 0.190099 2 1 0 1.306498 1.621034 1.220605 3 1 0 2.123778 1.546390 -0.407019 4 6 0 0.000000 1.117730 -0.410639 5 1 0 0.000000 0.808283 -1.444525 6 6 0 -1.255511 1.271584 0.190099 7 1 0 -1.306498 1.621034 1.220605 8 1 0 -2.123778 1.546390 -0.407019 9 6 0 -1.255511 -1.271584 0.190099 10 1 0 -1.306498 -1.621034 1.220605 11 1 0 -2.123778 -1.546390 -0.407019 12 6 0 0.000000 -1.117730 -0.410639 13 1 0 0.000000 -0.808283 -1.444525 14 6 0 1.255511 -1.271584 0.190099 15 1 0 1.306498 -1.621034 1.220605 16 1 0 2.123778 -1.546390 -0.407019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3052482 3.4660975 2.1985119 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 223.1612167673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.503018948 A.U. after 11 cycles Convg = 0.7948D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275234 -0.028745414 0.004281393 2 1 0.011743449 -0.000088906 0.000747491 3 1 0.011691250 -0.001892707 0.015345088 4 6 -0.068770655 -0.021193760 -0.045503810 5 1 -0.022140510 -0.006478799 -0.013608060 6 6 -0.003568952 0.025446553 -0.013637847 7 1 0.011521712 0.002391677 -0.000072745 8 1 0.010409314 0.012448333 0.010603047 9 6 0.002575712 0.027773066 -0.008263042 10 1 -0.001434837 -0.002513975 -0.011405982 11 1 -0.015157848 0.002768008 -0.011760833 12 6 0.053418826 0.025070031 0.061376687 13 1 0.016106418 0.008002381 0.019846953 14 6 0.007419898 -0.026418901 0.009656198 15 1 -0.001213100 -0.004994558 -0.010585747 16 1 -0.013875911 -0.011573031 -0.007018792 ------------------------------------------------------------------- Cartesian Forces: Max 0.068770655 RMS 0.021102401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043088673 RMS 0.016165912 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 --- 0.00671 0.01808 0.01846 0.02014 0.03164 Eigenvalues --- 0.03397 0.04125 0.05083 0.05270 0.05327 Eigenvalues --- 0.05339 0.05435 0.06039 0.07071 0.07317 Eigenvalues --- 0.07791 0.07827 0.07934 0.08342 0.08391 Eigenvalues --- 0.08524 0.10191 0.12219 0.15982 0.15985 Eigenvalues --- 0.16761 0.17716 0.32676 0.34426 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38513 0.40272 0.40762 Eigenvalues --- 0.42058 0.586821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D36 1 0.22491 0.22491 0.22086 0.22086 0.22086 D15 D18 D37 D11 D32 1 0.22086 0.21682 0.21682 0.20332 0.20332 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00300 0.00000 0.05083 2 R2 0.00408 0.00408 0.00000 0.01808 3 R3 0.05454 0.05454 0.00000 0.01846 4 R4 0.00000 0.00000 0.00154 0.02014 5 R5 -0.05454 -0.05454 0.00000 0.03164 6 R6 -0.00300 -0.00300 -0.01384 0.03397 7 R7 -0.00408 -0.00408 0.00000 0.04125 8 R8 0.57971 0.57971 0.00000 0.00671 9 R9 -0.00300 -0.00300 -0.01428 0.05270 10 R10 -0.00408 -0.00408 0.00000 0.05327 11 R11 -0.05454 -0.05454 0.00000 0.05339 12 R12 0.00000 0.00000 0.00000 0.05435 13 R13 0.05454 0.05454 0.00000 0.06039 14 R14 0.00300 0.00300 0.00445 0.07071 15 R15 0.00408 0.00408 0.00000 0.07317 16 R16 -0.57971 -0.57971 -0.00387 0.07791 17 A1 -0.02769 -0.02769 0.00000 0.07827 18 A2 -0.02241 -0.02241 0.00000 0.07934 19 A3 -0.03015 -0.03015 0.01040 0.08342 20 A4 -0.00937 -0.00937 0.00000 0.08391 21 A5 0.00000 0.00000 0.00000 0.08524 22 A6 0.00937 0.00937 0.00000 0.10191 23 A7 0.02241 0.02241 0.00000 0.12219 24 A8 0.03015 0.03015 0.00000 0.15982 25 A9 -0.11248 -0.11248 0.00000 0.15985 26 A10 0.02769 0.02769 -0.02236 0.16761 27 A11 0.00084 0.00084 0.00000 0.17716 28 A12 -0.04231 -0.04231 0.00485 0.32676 29 A13 0.00084 0.00084 -0.01502 0.34426 30 A14 -0.04231 -0.04231 0.00000 0.34434 31 A15 -0.11248 -0.11248 0.00000 0.34437 32 A16 0.02769 0.02769 0.00000 0.34437 33 A17 0.02241 0.02241 -0.00256 0.34440 34 A18 0.03015 0.03015 0.00000 0.34440 35 A19 0.00937 0.00937 0.00000 0.34441 36 A20 0.00000 0.00000 0.00000 0.34441 37 A21 -0.00937 -0.00937 0.00000 0.34598 38 A22 -0.02241 -0.02241 0.00000 0.38513 39 A23 -0.03015 -0.03015 -0.01636 0.40272 40 A24 -0.02769 -0.02769 0.00000 0.40762 41 A25 -0.00084 -0.00084 0.00000 0.42058 42 A26 0.04231 0.04231 0.06469 0.58682 43 A27 0.11248 0.11248 0.000001000.00000 44 A28 0.11248 0.11248 0.000001000.00000 45 A29 -0.00084 -0.00084 0.000001000.00000 46 A30 0.04231 0.04231 0.000001000.00000 47 D1 -0.00490 -0.00490 0.000001000.00000 48 D2 -0.00470 -0.00470 0.000001000.00000 49 D3 0.16739 0.16739 0.000001000.00000 50 D4 0.16760 0.16760 0.000001000.00000 51 D5 -0.00470 -0.00470 0.000001000.00000 52 D6 0.16760 0.16760 0.000001000.00000 53 D7 0.05415 0.05415 0.000001000.00000 54 D8 -0.00490 -0.00490 0.000001000.00000 55 D9 0.16739 0.16739 0.000001000.00000 56 D10 0.05394 0.05394 0.000001000.00000 57 D11 -0.01285 -0.01285 0.000001000.00000 58 D12 -0.00353 -0.00353 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00932 0.00932 0.000001000.00000 62 D16 0.01285 0.01285 0.000001000.00000 63 D17 -0.00932 -0.00932 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00353 0.00353 0.000001000.00000 66 D20 -0.05394 -0.05394 0.000001000.00000 67 D21 -0.05415 -0.05415 0.000001000.00000 68 D22 0.00490 0.00490 0.000001000.00000 69 D23 0.00470 0.00470 0.000001000.00000 70 D24 -0.16739 -0.16739 0.000001000.00000 71 D25 -0.16760 -0.16760 0.000001000.00000 72 D26 0.00470 0.00470 0.000001000.00000 73 D27 -0.16760 -0.16760 0.000001000.00000 74 D28 0.00490 0.00490 0.000001000.00000 75 D29 -0.16739 -0.16739 0.000001000.00000 76 D30 0.05394 0.05394 0.000001000.00000 77 D31 0.05415 0.05415 0.000001000.00000 78 D32 0.01285 0.01285 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.00932 0.00932 0.000001000.00000 81 D35 0.00353 0.00353 0.000001000.00000 82 D36 -0.00932 -0.00932 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01285 -0.01285 0.000001000.00000 86 D40 -0.00353 -0.00353 0.000001000.00000 87 D41 -0.05415 -0.05415 0.000001000.00000 88 D42 -0.05394 -0.05394 0.000001000.00000 RFO step: Lambda0=5.083439536D-02 Lambda=-1.88993190D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04954132 RMS(Int)= 0.00200955 Iteration 2 RMS(Cart)= 0.00209772 RMS(Int)= 0.00083210 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00083208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083208 ClnCor: largest displacement from symmetrization is 2.93D-03 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 -0.01005 0.00000 -0.01342 -0.01342 2.04513 R2 2.05794 -0.01189 0.00000 -0.01671 -0.01671 2.04123 R3 2.64620 -0.04309 0.00000 -0.03762 -0.03741 2.60879 R4 2.03940 -0.01180 0.00000 0.00370 0.00370 2.04310 R5 2.64620 -0.04309 0.00000 -0.03708 -0.03741 2.60879 R6 2.05855 -0.01005 0.00000 -0.01339 -0.01342 2.04513 R7 2.05794 -0.01189 0.00000 -0.01667 -0.01671 2.04123 R8 4.80589 0.03304 0.00000 -0.03517 -0.02936 4.77653 R9 2.05855 -0.01005 0.00000 -0.01339 -0.01342 2.04513 R10 2.05794 -0.01189 0.00000 -0.01667 -0.01671 2.04123 R11 2.64620 -0.04309 0.00000 -0.03708 -0.03741 2.60879 R12 2.03940 -0.01180 0.00000 0.00370 0.00370 2.04310 R13 2.64620 -0.04309 0.00000 -0.03762 -0.03741 2.60879 R14 2.05855 -0.01005 0.00000 -0.01342 -0.01342 2.04513 R15 2.05794 -0.01189 0.00000 -0.01671 -0.01671 2.04123 R16 4.80589 0.03304 0.00000 -0.02935 -0.02936 4.77653 A1 1.98278 0.00685 0.00000 0.01742 0.01569 1.99847 A2 2.07493 -0.00205 0.00000 0.00730 0.00732 2.08225 A3 2.10290 -0.00262 0.00000 0.00270 0.00280 2.10571 A4 2.02917 -0.00549 0.00000 0.01877 0.01797 2.04714 A5 2.22404 0.01045 0.00000 -0.04052 -0.04193 2.18212 A6 2.02917 -0.00549 0.00000 0.01868 0.01797 2.04714 A7 2.07493 -0.00205 0.00000 0.00707 0.00732 2.08225 A8 2.10290 -0.00262 0.00000 0.00239 0.00280 2.10571 A9 1.46070 0.01688 0.00000 0.03806 0.03918 1.49989 A10 1.98278 0.00685 0.00000 0.01714 0.01569 1.99847 A11 1.89736 -0.02419 0.00000 -0.04564 -0.04651 1.85085 A12 1.82590 0.00205 0.00000 -0.04359 -0.04544 1.78046 A13 1.89736 -0.02419 0.00000 -0.04564 -0.04651 1.85085 A14 1.82590 0.00205 0.00000 -0.04359 -0.04544 1.78046 A15 1.46070 0.01688 0.00000 0.03806 0.03918 1.49989 A16 1.98278 0.00685 0.00000 0.01714 0.01569 1.99847 A17 2.07493 -0.00205 0.00000 0.00707 0.00732 2.08225 A18 2.10290 -0.00262 0.00000 0.00239 0.00280 2.10571 A19 2.02917 -0.00549 0.00000 0.01868 0.01797 2.04714 A20 2.22404 0.01045 0.00000 -0.04052 -0.04193 2.18212 A21 2.02917 -0.00549 0.00000 0.01877 0.01797 2.04714 A22 2.07493 -0.00205 0.00000 0.00730 0.00732 2.08225 A23 2.10290 -0.00262 0.00000 0.00270 0.00280 2.10571 A24 1.98278 0.00685 0.00000 0.01742 0.01569 1.99847 A25 1.89736 -0.02419 0.00000 -0.04563 -0.04651 1.85085 A26 1.82590 0.00205 0.00000 -0.04402 -0.04544 1.78046 A27 1.46070 0.01688 0.00000 0.03693 0.03918 1.49989 A28 1.46070 0.01688 0.00000 0.03693 0.03918 1.49989 A29 1.89736 -0.02419 0.00000 -0.04563 -0.04651 1.85085 A30 1.82590 0.00205 0.00000 -0.04402 -0.04544 1.78046 D1 3.09933 0.00101 0.00000 0.02659 0.02625 3.12559 D2 -0.08698 -0.01385 0.00000 -0.05918 -0.05768 -0.14466 D3 0.50203 -0.00551 0.00000 -0.03470 -0.03462 0.46741 D4 -2.68428 -0.02038 0.00000 -0.12047 -0.11855 -2.80283 D5 0.08698 0.01385 0.00000 0.05923 0.05768 0.14466 D6 2.68428 0.02038 0.00000 0.11879 0.11855 2.80283 D7 -1.79651 0.03246 0.00000 0.09029 0.08876 -1.70775 D8 -3.09933 -0.00101 0.00000 -0.02655 -0.02625 -3.12559 D9 -0.50203 0.00551 0.00000 0.03302 0.03462 -0.46741 D10 1.30037 0.01760 0.00000 0.00451 0.00483 1.30520 D11 2.06652 0.00193 0.00000 0.01723 0.01653 2.08304 D12 -2.09288 -0.00134 0.00000 -0.01052 -0.01005 -2.10293 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.12379 -0.00327 0.00000 -0.02776 -0.02658 2.09721 D16 -2.06652 -0.00193 0.00000 -0.01723 -0.01653 -2.08304 D17 -2.12379 0.00327 0.00000 0.02776 0.02658 -2.09721 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.09288 0.00134 0.00000 0.01052 0.01005 2.10293 D20 -1.30037 -0.01760 0.00000 -0.00451 -0.00483 -1.30520 D21 1.79651 -0.03246 0.00000 -0.09029 -0.08876 1.70775 D22 3.09933 0.00101 0.00000 0.02655 0.02625 3.12559 D23 -0.08698 -0.01385 0.00000 -0.05923 -0.05768 -0.14466 D24 0.50203 -0.00551 0.00000 -0.03302 -0.03462 0.46741 D25 -2.68428 -0.02038 0.00000 -0.11879 -0.11855 -2.80283 D26 0.08698 0.01385 0.00000 0.05918 0.05768 0.14466 D27 2.68428 0.02038 0.00000 0.12047 0.11855 2.80283 D28 -3.09933 -0.00101 0.00000 -0.02659 -0.02625 -3.12559 D29 -0.50203 0.00551 0.00000 0.03470 0.03462 -0.46741 D30 -1.30037 -0.01760 0.00000 -0.00505 -0.00483 -1.30520 D31 1.79651 -0.03246 0.00000 -0.09083 -0.08876 1.70775 D32 2.06652 0.00193 0.00000 0.01711 0.01653 2.08304 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.12379 0.00327 0.00000 0.02767 0.02658 -2.09721 D35 -2.09288 -0.00134 0.00000 -0.01056 -0.01005 -2.10293 D36 2.12379 -0.00327 0.00000 -0.02767 -0.02658 2.09721 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.06652 -0.00193 0.00000 -0.01711 -0.01653 -2.08304 D40 2.09288 0.00134 0.00000 0.01056 0.01005 2.10293 D41 -1.79651 0.03246 0.00000 0.09083 0.08876 -1.70775 D42 1.30037 0.01760 0.00000 0.00505 0.00483 1.30520 Item Value Threshold Converged? Maximum Force 0.043089 0.000450 NO RMS Force 0.016166 0.000300 NO Maximum Displacement 0.148354 0.001800 NO RMS Displacement 0.050206 0.001200 NO Predicted change in Energy=-2.960957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818817 3.684488 -1.854379 2 1 0 -0.112690 3.818968 -1.320103 3 1 0 0.967166 4.370079 -2.675799 4 6 0 1.424311 2.443845 -1.855103 5 1 0 2.345648 2.342184 -2.411619 6 6 0 1.025949 1.367302 -1.088173 7 1 0 0.101015 1.428246 -0.529581 8 1 0 1.325334 0.363249 -1.350891 9 6 0 2.855609 2.060054 0.512251 10 1 0 2.363746 2.284969 1.449654 11 1 0 3.480464 1.179232 0.534224 12 6 0 3.112366 3.082982 -0.378542 13 1 0 3.618655 2.824174 -1.298105 14 6 0 2.648477 4.377240 -0.253955 15 1 0 2.150041 4.675690 0.659133 16 1 0 3.122296 5.186061 -0.790683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082239 0.000000 3 H 1.080173 1.818715 0.000000 4 C 1.380514 2.130624 2.143106 0.000000 5 H 2.107963 3.068505 2.466245 1.081160 0.000000 6 C 2.449352 2.713108 3.397158 1.380514 2.107963 7 H 2.713108 2.527082 3.743107 2.130624 3.068505 8 H 3.397158 3.743107 4.235369 2.143106 2.466245 9 C 3.519693 3.906673 4.366474 2.792896 2.981388 10 H 3.906673 4.019632 4.828818 3.439360 3.861739 11 H 4.366474 4.828818 5.177105 3.396453 3.364262 12 C 2.792896 3.439360 3.396453 2.332007 2.295657 13 H 2.981388 3.861739 3.364262 2.295657 1.758629 14 C 2.527630 3.012039 2.948251 2.792896 2.981388 15 H 3.012039 3.125907 3.551670 3.439360 3.861739 16 H 2.948251 3.551670 2.977259 3.396453 3.364262 6 7 8 9 10 6 C 0.000000 7 H 1.082239 0.000000 8 H 1.080173 1.818715 0.000000 9 C 2.527630 3.012039 2.948251 0.000000 10 H 3.012039 3.125907 3.551670 1.082239 0.000000 11 H 2.948251 3.551670 2.977259 1.080173 1.818715 12 C 2.792896 3.439360 3.396453 1.380514 2.130624 13 H 2.981388 3.861739 3.364262 2.107963 3.068505 14 C 3.519693 3.906673 4.366474 2.449352 2.713108 15 H 3.906673 4.019632 4.828818 2.713108 2.527082 16 H 4.366474 4.828818 5.177105 3.397158 3.743107 11 12 13 14 15 11 H 0.000000 12 C 2.143106 0.000000 13 H 2.466245 1.081160 0.000000 14 C 3.397158 1.380514 2.107963 0.000000 15 H 3.743107 2.130624 3.068505 1.082239 0.000000 16 H 4.235369 2.143106 2.466245 1.080173 1.818715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224676 1.263815 0.195665 2 1 0 1.263541 1.562954 1.235013 3 1 0 2.117684 1.488629 -0.368932 4 6 0 0.000000 1.166004 -0.433954 5 1 0 0.000000 0.879314 -1.476411 6 6 0 -1.224676 1.263815 0.195665 7 1 0 -1.263541 1.562954 1.235013 8 1 0 -2.117684 1.488629 -0.368932 9 6 0 -1.224676 -1.263815 0.195665 10 1 0 -1.263541 -1.562954 1.235013 11 1 0 -2.117684 -1.488629 -0.368932 12 6 0 0.000000 -1.166004 -0.433954 13 1 0 0.000000 -0.879314 -1.476411 14 6 0 1.224676 -1.263815 0.195665 15 1 0 1.263541 -1.562954 1.235013 16 1 0 2.117684 -1.488629 -0.368932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4350155 3.4360476 2.2347768 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 224.5648658559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.535441112 A.U. after 10 cycles Convg = 0.6950D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003645956 -0.010207712 0.002919704 2 1 0.007081394 0.000264635 0.001177046 3 1 0.009008090 0.000622345 0.009543015 4 6 -0.045373730 -0.014497707 -0.031578374 5 1 -0.018083058 -0.004802088 -0.009634165 6 6 0.001806042 0.010375425 -0.003886363 7 1 0.006960179 0.001620676 0.000728655 8 1 0.008473927 0.006598026 0.007567083 9 6 -0.000640912 0.009448951 -0.006026741 10 1 -0.001644772 -0.001637359 -0.006798191 11 1 -0.009960796 -0.000381791 -0.008557974 12 6 0.036875027 0.016643593 0.040365527 13 1 0.011603838 0.006438064 0.016333292 14 6 0.001199002 -0.011134186 0.000779326 15 1 -0.001523556 -0.002993400 -0.006349799 16 1 -0.009426633 -0.006357472 -0.006582042 ------------------------------------------------------------------- Cartesian Forces: Max 0.045373730 RMS 0.013554618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024657738 RMS 0.010427682 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00640 0.00954 0.01811 0.01895 0.02272 Eigenvalues --- 0.03280 0.04232 0.05033 0.05078 0.05531 Eigenvalues --- 0.05591 0.05676 0.06089 0.07379 0.07384 Eigenvalues --- 0.07801 0.07851 0.07985 0.08120 0.08214 Eigenvalues --- 0.08342 0.10149 0.12260 0.15862 0.15870 Eigenvalues --- 0.15981 0.17538 0.32568 0.34432 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34487 0.34598 0.38600 0.40637 0.40665 Eigenvalues --- 0.42124 0.568571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D14 D36 D15 D17 1 0.22428 0.22428 0.22119 0.22119 0.22119 D34 D37 D18 D39 D16 1 0.22119 0.21811 0.21811 0.20559 0.20559 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00300 0.00000 0.05033 2 R2 0.00408 0.00408 -0.02038 0.00954 3 R3 0.05427 0.05427 0.00000 0.01811 4 R4 0.00000 0.00000 0.00000 0.01895 5 R5 -0.05427 -0.05427 0.00690 0.02272 6 R6 -0.00300 -0.00300 0.00000 0.03280 7 R7 -0.00408 -0.00408 0.00000 0.04232 8 R8 0.57768 0.57768 0.00000 0.00640 9 R9 -0.00300 -0.00300 0.00918 0.05078 10 R10 -0.00408 -0.00408 0.00000 0.05531 11 R11 -0.05427 -0.05427 0.00000 0.05591 12 R12 0.00000 0.00000 0.00000 0.05676 13 R13 0.05427 0.05427 0.00000 0.06089 14 R14 0.00300 0.00300 0.00000 0.07379 15 R15 0.00408 0.00408 0.00263 0.07384 16 R16 -0.57768 -0.57768 0.00540 0.07801 17 A1 -0.02469 -0.02469 0.00000 0.07851 18 A2 -0.01927 -0.01927 0.00000 0.07985 19 A3 -0.02749 -0.02749 0.00304 0.08120 20 A4 -0.00933 -0.00933 0.00000 0.08214 21 A5 0.00000 0.00000 0.00000 0.08342 22 A6 0.00933 0.00933 0.00000 0.10149 23 A7 0.01927 0.01927 0.00000 0.12260 24 A8 0.02749 0.02749 0.00000 0.15862 25 A9 -0.11248 -0.11248 0.00000 0.15870 26 A10 0.02469 0.02469 -0.01464 0.15981 27 A11 -0.00061 -0.00061 0.00000 0.17538 28 A12 -0.03984 -0.03984 0.00469 0.32568 29 A13 -0.00061 -0.00061 -0.00294 0.34432 30 A14 -0.03984 -0.03984 0.00000 0.34434 31 A15 -0.11248 -0.11248 0.00000 0.34437 32 A16 0.02469 0.02469 0.00000 0.34437 33 A17 0.01927 0.01927 0.00000 0.34440 34 A18 0.02749 0.02749 0.00000 0.34441 35 A19 0.00933 0.00933 0.00000 0.34441 36 A20 0.00000 0.00000 -0.00699 0.34487 37 A21 -0.00933 -0.00933 0.00000 0.34598 38 A22 -0.01927 -0.01927 0.00000 0.38600 39 A23 -0.02749 -0.02749 0.00000 0.40637 40 A24 -0.02469 -0.02469 -0.00140 0.40665 41 A25 0.00061 0.00061 0.00000 0.42124 42 A26 0.03984 0.03984 -0.03878 0.56857 43 A27 0.11248 0.11248 0.000001000.00000 44 A28 0.11248 0.11248 0.000001000.00000 45 A29 0.00061 0.00061 0.000001000.00000 46 A30 0.03984 0.03984 0.000001000.00000 47 D1 -0.00506 -0.00506 0.000001000.00000 48 D2 -0.00443 -0.00443 0.000001000.00000 49 D3 0.16875 0.16875 0.000001000.00000 50 D4 0.16937 0.16937 0.000001000.00000 51 D5 -0.00443 -0.00443 0.000001000.00000 52 D6 0.16937 0.16937 0.000001000.00000 53 D7 0.05797 0.05797 0.000001000.00000 54 D8 -0.00506 -0.00506 0.000001000.00000 55 D9 0.16875 0.16875 0.000001000.00000 56 D10 0.05735 0.05735 0.000001000.00000 57 D11 -0.01256 -0.01256 0.000001000.00000 58 D12 -0.00335 -0.00335 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00921 0.00921 0.000001000.00000 62 D16 0.01256 0.01256 0.000001000.00000 63 D17 -0.00921 -0.00921 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00335 0.00335 0.000001000.00000 66 D20 -0.05735 -0.05735 0.000001000.00000 67 D21 -0.05797 -0.05797 0.000001000.00000 68 D22 0.00506 0.00506 0.000001000.00000 69 D23 0.00443 0.00443 0.000001000.00000 70 D24 -0.16875 -0.16875 0.000001000.00000 71 D25 -0.16937 -0.16937 0.000001000.00000 72 D26 0.00443 0.00443 0.000001000.00000 73 D27 -0.16937 -0.16937 0.000001000.00000 74 D28 0.00506 0.00506 0.000001000.00000 75 D29 -0.16875 -0.16875 0.000001000.00000 76 D30 0.05735 0.05735 0.000001000.00000 77 D31 0.05797 0.05797 0.000001000.00000 78 D32 0.01256 0.01256 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.00921 0.00921 0.000001000.00000 81 D35 0.00335 0.00335 0.000001000.00000 82 D36 -0.00921 -0.00921 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01256 -0.01256 0.000001000.00000 86 D40 -0.00335 -0.00335 0.000001000.00000 87 D41 -0.05797 -0.05797 0.000001000.00000 88 D42 -0.05735 -0.05735 0.000001000.00000 RFO step: Lambda0=5.032571724D-02 Lambda=-2.05254048D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.07392845 RMS(Int)= 0.00367576 Iteration 2 RMS(Cart)= 0.00422372 RMS(Int)= 0.00126818 Iteration 3 RMS(Cart)= 0.00002559 RMS(Int)= 0.00126805 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00126805 ClnCor: largest displacement from symmetrization is 2.37D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04513 -0.00548 0.00000 -0.00637 -0.00637 2.03877 R2 2.04123 -0.00562 0.00000 -0.00440 -0.00440 2.03683 R3 2.60879 -0.01832 0.00000 0.00582 0.00596 2.61475 R4 2.04310 -0.01000 0.00000 -0.00523 -0.00523 2.03786 R5 2.60879 -0.01832 0.00000 0.00626 0.00596 2.61475 R6 2.04513 -0.00548 0.00000 -0.00634 -0.00637 2.03877 R7 2.04123 -0.00562 0.00000 -0.00437 -0.00440 2.03683 R8 4.77653 0.01829 0.00000 -0.14541 -0.14068 4.63585 R9 2.04513 -0.00548 0.00000 -0.00634 -0.00637 2.03877 R10 2.04123 -0.00562 0.00000 -0.00437 -0.00440 2.03683 R11 2.60879 -0.01832 0.00000 0.00626 0.00596 2.61475 R12 2.04310 -0.01000 0.00000 -0.00523 -0.00523 2.03786 R13 2.60879 -0.01832 0.00000 0.00582 0.00596 2.61475 R14 2.04513 -0.00548 0.00000 -0.00637 -0.00637 2.03877 R15 2.04123 -0.00562 0.00000 -0.00440 -0.00440 2.03683 R16 4.77653 0.01829 0.00000 -0.14068 -0.14068 4.63585 A1 1.99847 0.00439 0.00000 0.01276 0.00986 2.00833 A2 2.08225 -0.00138 0.00000 0.00176 0.00244 2.08468 A3 2.10571 -0.00125 0.00000 0.01111 0.01148 2.11718 A4 2.04714 -0.00445 0.00000 0.01410 0.01313 2.06028 A5 2.18212 0.00776 0.00000 -0.03712 -0.03814 2.14398 A6 2.04714 -0.00445 0.00000 0.01402 0.01313 2.06028 A7 2.08225 -0.00138 0.00000 0.00160 0.00244 2.08468 A8 2.10571 -0.00125 0.00000 0.01088 0.01148 2.11718 A9 1.49989 0.01331 0.00000 0.06075 0.06279 1.56268 A10 1.99847 0.00439 0.00000 0.01256 0.00986 2.00833 A11 1.85085 -0.01883 0.00000 -0.06871 -0.06988 1.78097 A12 1.78046 0.00101 0.00000 -0.04615 -0.04874 1.73172 A13 1.85085 -0.01883 0.00000 -0.06871 -0.06988 1.78097 A14 1.78046 0.00101 0.00000 -0.04615 -0.04874 1.73172 A15 1.49989 0.01331 0.00000 0.06075 0.06279 1.56268 A16 1.99847 0.00439 0.00000 0.01256 0.00986 2.00833 A17 2.08225 -0.00138 0.00000 0.00160 0.00244 2.08468 A18 2.10571 -0.00125 0.00000 0.01088 0.01148 2.11718 A19 2.04714 -0.00445 0.00000 0.01402 0.01313 2.06028 A20 2.18212 0.00776 0.00000 -0.03712 -0.03814 2.14398 A21 2.04714 -0.00445 0.00000 0.01410 0.01313 2.06028 A22 2.08225 -0.00138 0.00000 0.00176 0.00244 2.08468 A23 2.10571 -0.00125 0.00000 0.01111 0.01148 2.11718 A24 1.99847 0.00439 0.00000 0.01276 0.00986 2.00833 A25 1.85085 -0.01883 0.00000 -0.06871 -0.06988 1.78097 A26 1.78046 0.00101 0.00000 -0.04648 -0.04874 1.73172 A27 1.49989 0.01331 0.00000 0.05983 0.06279 1.56268 A28 1.49989 0.01331 0.00000 0.05983 0.06279 1.56268 A29 1.85085 -0.01883 0.00000 -0.06871 -0.06988 1.78097 A30 1.78046 0.00101 0.00000 -0.04648 -0.04874 1.73172 D1 3.12559 0.00083 0.00000 0.00480 0.00426 3.12984 D2 -0.14466 -0.01038 0.00000 -0.07890 -0.07765 -0.22231 D3 0.46741 -0.00447 0.00000 -0.05856 -0.05832 0.40909 D4 -2.80283 -0.01568 0.00000 -0.14226 -0.14023 -2.94306 D5 0.14466 0.01038 0.00000 0.07894 0.07765 0.22231 D6 2.80283 0.01568 0.00000 0.14088 0.14023 2.94306 D7 -1.70775 0.02466 0.00000 0.12358 0.12204 -1.58570 D8 -3.12559 -0.00083 0.00000 -0.00476 -0.00426 -3.12984 D9 -0.46741 0.00447 0.00000 0.05718 0.05832 -0.40909 D10 1.30520 0.01344 0.00000 0.03988 0.04013 1.34533 D11 2.08304 0.00091 0.00000 0.01378 0.01240 2.09545 D12 -2.10293 -0.00150 0.00000 -0.02162 -0.02070 -2.12363 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.09721 -0.00241 0.00000 -0.03539 -0.03311 2.06410 D16 -2.08304 -0.00091 0.00000 -0.01378 -0.01240 -2.09545 D17 -2.09721 0.00241 0.00000 0.03539 0.03311 -2.06410 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10293 0.00150 0.00000 0.02162 0.02070 2.12363 D20 -1.30520 -0.01344 0.00000 -0.03988 -0.04013 -1.34533 D21 1.70775 -0.02466 0.00000 -0.12358 -0.12204 1.58570 D22 3.12559 0.00083 0.00000 0.00476 0.00426 3.12984 D23 -0.14466 -0.01038 0.00000 -0.07894 -0.07765 -0.22231 D24 0.46741 -0.00447 0.00000 -0.05718 -0.05832 0.40909 D25 -2.80283 -0.01568 0.00000 -0.14088 -0.14023 -2.94306 D26 0.14466 0.01038 0.00000 0.07890 0.07765 0.22231 D27 2.80283 0.01568 0.00000 0.14226 0.14023 2.94306 D28 -3.12559 -0.00083 0.00000 -0.00480 -0.00426 -3.12984 D29 -0.46741 0.00447 0.00000 0.05856 0.05832 -0.40909 D30 -1.30520 -0.01344 0.00000 -0.04035 -0.04013 -1.34533 D31 1.70775 -0.02466 0.00000 -0.12405 -0.12204 1.58570 D32 2.08304 0.00091 0.00000 0.01367 0.01240 2.09545 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.09721 0.00241 0.00000 0.03532 0.03311 -2.06410 D35 -2.10293 -0.00150 0.00000 -0.02164 -0.02070 -2.12363 D36 2.09721 -0.00241 0.00000 -0.03532 -0.03311 2.06410 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.08304 -0.00091 0.00000 -0.01367 -0.01240 -2.09545 D40 2.10293 0.00150 0.00000 0.02164 0.02070 2.12363 D41 -1.70775 0.02466 0.00000 0.12405 0.12204 -1.58570 D42 1.30520 0.01344 0.00000 0.04035 0.04013 1.34533 Item Value Threshold Converged? Maximum Force 0.024658 0.000450 NO RMS Force 0.010428 0.000300 NO Maximum Displacement 0.226891 0.001800 NO RMS Displacement 0.074478 0.001200 NO Predicted change in Energy=-2.751311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848819 3.685035 -1.830127 2 1 0 -0.038670 3.831566 -1.234432 3 1 0 1.007177 4.420292 -2.602180 4 6 0 1.412882 2.424184 -1.911472 5 1 0 2.293207 2.300989 -2.522025 6 6 0 1.054326 1.386024 -1.069931 7 1 0 0.171459 1.480844 -0.457137 8 1 0 1.368912 0.373557 -1.264077 9 6 0 2.830098 2.058372 0.483356 10 1 0 2.273091 2.276571 1.381184 11 1 0 3.394705 1.140570 0.507906 12 6 0 3.172387 3.090374 -0.372413 13 1 0 3.738720 2.848294 -1.257619 14 6 0 2.624591 4.357384 -0.276840 15 1 0 2.062961 4.627293 0.603889 16 1 0 3.032970 5.187305 -0.830196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078870 0.000000 3 H 1.077843 1.819651 0.000000 4 C 1.383665 2.132161 2.150842 0.000000 5 H 2.116735 3.072168 2.480272 1.078390 0.000000 6 C 2.430141 2.683725 3.399529 1.383665 2.116735 7 H 2.683725 2.484801 3.733630 2.132161 3.072168 8 H 3.399529 3.733630 4.277550 2.150842 2.480272 9 C 3.453072 3.784817 4.292114 2.806692 3.062586 10 H 3.784817 3.821478 4.697368 3.406366 3.903337 11 H 4.292114 4.697368 5.111703 3.380633 3.426420 12 C 2.806692 3.406366 3.380633 2.430713 2.452941 13 H 3.062586 3.903337 3.426420 2.452941 1.996941 14 C 2.453186 2.878615 2.833230 2.806692 3.062586 15 H 2.878615 2.903353 3.381776 3.406366 3.903337 16 H 2.833230 3.381776 2.798584 3.380633 3.426420 6 7 8 9 10 6 C 0.000000 7 H 1.078870 0.000000 8 H 1.077843 1.819651 0.000000 9 C 2.453186 2.878615 2.833230 0.000000 10 H 2.878615 2.903353 3.381776 1.078870 0.000000 11 H 2.833230 3.381776 2.798584 1.077843 1.819651 12 C 2.806692 3.406366 3.380633 1.383665 2.132161 13 H 3.062586 3.903337 3.426420 2.116735 3.072168 14 C 3.453072 3.784817 4.292114 2.430141 2.683725 15 H 3.784817 3.821478 4.697368 2.683725 2.484801 16 H 4.292114 4.697368 5.111703 3.399529 3.733630 11 12 13 14 15 11 H 0.000000 12 C 2.150842 0.000000 13 H 2.480272 1.078390 0.000000 14 C 3.399529 1.383665 2.116735 0.000000 15 H 3.733630 2.132161 3.072168 1.078870 0.000000 16 H 4.277550 2.150842 2.480272 1.077843 1.819651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215071 1.226593 -0.201538 2 1 0 -1.242400 1.451677 -1.256314 3 1 0 -2.138775 1.399292 0.326373 4 6 0 0.000000 1.215357 0.460283 5 1 0 0.000000 0.998471 1.516638 6 6 0 1.215071 1.226593 -0.201538 7 1 0 1.242400 1.451677 -1.256314 8 1 0 2.138775 1.399292 0.326373 9 6 0 1.215071 -1.226593 -0.201538 10 1 0 1.242400 -1.451677 -1.256314 11 1 0 2.138775 -1.399292 0.326373 12 6 0 0.000000 -1.215357 0.460283 13 1 0 0.000000 -0.998471 1.516638 14 6 0 -1.215071 -1.226593 -0.201538 15 1 0 -1.242400 -1.451677 -1.256314 16 1 0 -2.138775 -1.399292 0.326373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4336415 3.4968751 2.2806312 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 225.1798704404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.561808742 A.U. after 12 cycles Convg = 0.2718D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010905507 -0.008311551 0.002382352 2 1 0.004574570 -0.000125044 0.000577784 3 1 0.005920602 -0.001358761 0.005722557 4 6 -0.041235024 -0.008023101 -0.013116490 5 1 -0.011106952 -0.002978616 -0.006005439 6 6 0.009293588 0.009721008 -0.003580335 7 1 0.004458563 0.001172719 0.000148663 8 1 0.005315744 0.005407799 0.003485110 9 6 -0.001020856 0.005815719 -0.012602493 10 1 -0.000815406 -0.000824129 -0.004464536 11 1 -0.005595299 0.001276624 -0.006058901 12 6 0.017184282 0.014095812 0.037983526 13 1 0.007219458 0.003960191 0.010024876 14 6 0.000591063 -0.012216841 -0.006639806 15 1 -0.000699399 -0.002121892 -0.004035415 16 1 -0.004990441 -0.005489937 -0.003821454 ------------------------------------------------------------------- Cartesian Forces: Max 0.041235024 RMS 0.010555930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018063454 RMS 0.007673022 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 LST/QST climbing along tangent vector Eigenvalues --- 0.00624 0.01395 0.01780 0.01936 0.02240 Eigenvalues --- 0.03475 0.04404 0.04961 0.05649 0.05701 Eigenvalues --- 0.05702 0.05882 0.06388 0.07414 0.07537 Eigenvalues --- 0.07762 0.07819 0.07908 0.08019 0.08268 Eigenvalues --- 0.08463 0.09800 0.12745 0.15616 0.15640 Eigenvalues --- 0.16083 0.17620 0.32515 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34485 0.34598 0.38577 0.40511 0.40957 Eigenvalues --- 0.42182 0.568021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D36 1 0.22262 0.22262 0.22031 0.22031 0.22031 D15 D18 D37 D11 D32 1 0.22031 0.21800 0.21800 0.20681 0.20681 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00300 0.00000 0.04961 2 R2 0.00408 0.00408 -0.01603 0.01395 3 R3 0.05421 0.05421 0.00000 0.01780 4 R4 0.00000 0.00000 0.00000 0.01936 5 R5 -0.05421 -0.05421 0.00344 0.02240 6 R6 -0.00300 -0.00300 0.00000 0.03475 7 R7 -0.00408 -0.00408 0.00000 0.04404 8 R8 0.57730 0.57730 0.00000 0.00624 9 R9 -0.00300 -0.00300 0.00804 0.05649 10 R10 -0.00408 -0.00408 0.00000 0.05701 11 R11 -0.05421 -0.05421 0.00000 0.05702 12 R12 0.00000 0.00000 0.00000 0.05882 13 R13 0.05421 0.05421 0.00000 0.06388 14 R14 0.00300 0.00300 0.00304 0.07414 15 R15 0.00408 0.00408 0.00000 0.07537 16 R16 -0.57730 -0.57730 0.00000 0.07762 17 A1 -0.02120 -0.02120 0.00287 0.07819 18 A2 -0.01502 -0.01502 0.00000 0.07908 19 A3 -0.02567 -0.02567 0.00000 0.08019 20 A4 -0.00946 -0.00946 0.00000 0.08268 21 A5 0.00000 0.00000 0.00087 0.08463 22 A6 0.00946 0.00946 0.00000 0.09800 23 A7 0.01502 0.01502 0.00000 0.12745 24 A8 0.02567 0.02567 0.00000 0.15616 25 A9 -0.11056 -0.11056 0.00000 0.15640 26 A10 0.02120 0.02120 -0.00993 0.16083 27 A11 -0.00201 -0.00201 0.00000 0.17620 28 A12 -0.03822 -0.03822 0.00335 0.32515 29 A13 -0.00201 -0.00201 0.00000 0.34434 30 A14 -0.03822 -0.03822 0.00000 0.34437 31 A15 -0.11056 -0.11056 0.00000 0.34437 32 A16 0.02120 0.02120 -0.00156 0.34437 33 A17 0.01502 0.01502 0.00000 0.34440 34 A18 0.02567 0.02567 0.00000 0.34441 35 A19 0.00946 0.00946 0.00000 0.34441 36 A20 0.00000 0.00000 -0.00477 0.34485 37 A21 -0.00946 -0.00946 0.00000 0.34598 38 A22 -0.01502 -0.01502 0.00000 0.38577 39 A23 -0.02567 -0.02567 0.00000 0.40511 40 A24 -0.02120 -0.02120 -0.00408 0.40957 41 A25 0.00201 0.00201 0.00000 0.42182 42 A26 0.03822 0.03822 -0.02814 0.56802 43 A27 0.11056 0.11056 0.000001000.00000 44 A28 0.11056 0.11056 0.000001000.00000 45 A29 0.00201 0.00201 0.000001000.00000 46 A30 0.03822 0.03822 0.000001000.00000 47 D1 -0.00524 -0.00524 0.000001000.00000 48 D2 -0.00417 -0.00417 0.000001000.00000 49 D3 0.16960 0.16960 0.000001000.00000 50 D4 0.17067 0.17067 0.000001000.00000 51 D5 -0.00417 -0.00417 0.000001000.00000 52 D6 0.17067 0.17067 0.000001000.00000 53 D7 0.06022 0.06022 0.000001000.00000 54 D8 -0.00524 -0.00524 0.000001000.00000 55 D9 0.16960 0.16960 0.000001000.00000 56 D10 0.05915 0.05915 0.000001000.00000 57 D11 -0.01150 -0.01150 0.000001000.00000 58 D12 -0.00211 -0.00211 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.00939 0.00939 0.000001000.00000 62 D16 0.01150 0.01150 0.000001000.00000 63 D17 -0.00939 -0.00939 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00211 0.00211 0.000001000.00000 66 D20 -0.05915 -0.05915 0.000001000.00000 67 D21 -0.06022 -0.06022 0.000001000.00000 68 D22 0.00524 0.00524 0.000001000.00000 69 D23 0.00417 0.00417 0.000001000.00000 70 D24 -0.16960 -0.16960 0.000001000.00000 71 D25 -0.17067 -0.17067 0.000001000.00000 72 D26 0.00417 0.00417 0.000001000.00000 73 D27 -0.17067 -0.17067 0.000001000.00000 74 D28 0.00524 0.00524 0.000001000.00000 75 D29 -0.16960 -0.16960 0.000001000.00000 76 D30 0.05915 0.05915 0.000001000.00000 77 D31 0.06022 0.06022 0.000001000.00000 78 D32 0.01150 0.01150 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.00939 0.00939 0.000001000.00000 81 D35 0.00211 0.00211 0.000001000.00000 82 D36 -0.00939 -0.00939 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01150 -0.01150 0.000001000.00000 86 D40 -0.00211 -0.00211 0.000001000.00000 87 D41 -0.06022 -0.06022 0.000001000.00000 88 D42 -0.05915 -0.05915 0.000001000.00000 RFO step: Lambda0=4.960713306D-02 Lambda=-1.30569199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.736 Iteration 1 RMS(Cart)= 0.06374492 RMS(Int)= 0.00229589 Iteration 2 RMS(Cart)= 0.00306476 RMS(Int)= 0.00065479 Iteration 3 RMS(Cart)= 0.00001095 RMS(Int)= 0.00065474 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065474 ClnCor: largest displacement from symmetrization is 1.79D-04 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03877 -0.00346 0.00000 -0.00406 -0.00406 2.03471 R2 2.03683 -0.00416 0.00000 -0.00442 -0.00442 2.03241 R3 2.61475 -0.01721 0.00000 -0.00849 -0.00848 2.60627 R4 2.03786 -0.00533 0.00000 -0.00055 -0.00055 2.03731 R5 2.61475 -0.01721 0.00000 -0.00846 -0.00848 2.60627 R6 2.03877 -0.00346 0.00000 -0.00405 -0.00406 2.03471 R7 2.03683 -0.00416 0.00000 -0.00441 -0.00442 2.03241 R8 4.63585 0.00820 0.00000 -0.16858 -0.16822 4.46763 R9 2.03877 -0.00346 0.00000 -0.00405 -0.00406 2.03471 R10 2.03683 -0.00416 0.00000 -0.00441 -0.00442 2.03241 R11 2.61475 -0.01721 0.00000 -0.00846 -0.00848 2.60627 R12 2.03786 -0.00533 0.00000 -0.00055 -0.00055 2.03731 R13 2.61475 -0.01721 0.00000 -0.00849 -0.00848 2.60627 R14 2.03877 -0.00346 0.00000 -0.00406 -0.00406 2.03471 R15 2.03683 -0.00416 0.00000 -0.00442 -0.00442 2.03241 R16 4.63585 0.00820 0.00000 -0.16822 -0.16822 4.46763 A1 2.00833 0.00273 0.00000 0.00954 0.00838 2.01672 A2 2.08468 -0.00058 0.00000 -0.00137 -0.00049 2.08420 A3 2.11718 -0.00141 0.00000 -0.00072 -0.00069 2.11649 A4 2.06028 -0.00351 0.00000 0.00514 0.00412 2.06440 A5 2.14398 0.00558 0.00000 -0.02459 -0.02537 2.11861 A6 2.06028 -0.00351 0.00000 0.00513 0.00412 2.06440 A7 2.08468 -0.00058 0.00000 -0.00138 -0.00049 2.08420 A8 2.11718 -0.00141 0.00000 -0.00074 -0.00069 2.11649 A9 1.56268 0.00989 0.00000 0.05982 0.06115 1.62383 A10 2.00833 0.00273 0.00000 0.00953 0.00838 2.01672 A11 1.78097 -0.01369 0.00000 -0.05845 -0.05892 1.72204 A12 1.73172 0.00130 0.00000 -0.02240 -0.02340 1.70831 A13 1.78097 -0.01369 0.00000 -0.05845 -0.05892 1.72204 A14 1.73172 0.00130 0.00000 -0.02240 -0.02340 1.70831 A15 1.56268 0.00989 0.00000 0.05982 0.06115 1.62383 A16 2.00833 0.00273 0.00000 0.00953 0.00838 2.01672 A17 2.08468 -0.00058 0.00000 -0.00138 -0.00049 2.08420 A18 2.11718 -0.00141 0.00000 -0.00074 -0.00069 2.11649 A19 2.06028 -0.00351 0.00000 0.00513 0.00412 2.06440 A20 2.14398 0.00558 0.00000 -0.02459 -0.02537 2.11861 A21 2.06028 -0.00351 0.00000 0.00514 0.00412 2.06440 A22 2.08468 -0.00058 0.00000 -0.00137 -0.00049 2.08420 A23 2.11718 -0.00141 0.00000 -0.00072 -0.00069 2.11649 A24 2.00833 0.00273 0.00000 0.00954 0.00838 2.01672 A25 1.78097 -0.01369 0.00000 -0.05845 -0.05892 1.72204 A26 1.73172 0.00130 0.00000 -0.02243 -0.02340 1.70831 A27 1.56268 0.00989 0.00000 0.05975 0.06115 1.62383 A28 1.56268 0.00989 0.00000 0.05975 0.06115 1.62383 A29 1.78097 -0.01369 0.00000 -0.05845 -0.05892 1.72204 A30 1.73172 0.00130 0.00000 -0.02243 -0.02340 1.70831 D1 3.12984 0.00062 0.00000 0.00196 0.00161 3.13145 D2 -0.22231 -0.00790 0.00000 -0.07710 -0.07697 -0.29927 D3 0.40909 -0.00207 0.00000 -0.02072 -0.02062 0.38847 D4 -2.94306 -0.01058 0.00000 -0.09978 -0.09919 -3.04225 D5 0.22231 0.00790 0.00000 0.07710 0.07697 0.29927 D6 2.94306 0.01058 0.00000 0.09968 0.09919 3.04225 D7 -1.58570 0.01806 0.00000 0.11019 0.10961 -1.47609 D8 -3.12984 -0.00062 0.00000 -0.00196 -0.00161 -3.13145 D9 -0.40909 0.00207 0.00000 0.02062 0.02062 -0.38847 D10 1.34533 0.00955 0.00000 0.03113 0.03104 1.37637 D11 2.09545 0.00024 0.00000 0.00638 0.00543 2.10088 D12 -2.12363 -0.00052 0.00000 -0.00833 -0.00817 -2.13181 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06410 -0.00076 0.00000 -0.01470 -0.01360 2.05050 D16 -2.09545 -0.00024 0.00000 -0.00638 -0.00543 -2.10088 D17 -2.06410 0.00076 0.00000 0.01470 0.01360 -2.05050 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12363 0.00052 0.00000 0.00833 0.00817 2.13181 D20 -1.34533 -0.00955 0.00000 -0.03113 -0.03104 -1.37637 D21 1.58570 -0.01806 0.00000 -0.11019 -0.10961 1.47609 D22 3.12984 0.00062 0.00000 0.00196 0.00161 3.13145 D23 -0.22231 -0.00790 0.00000 -0.07710 -0.07697 -0.29927 D24 0.40909 -0.00207 0.00000 -0.02062 -0.02062 0.38847 D25 -2.94306 -0.01058 0.00000 -0.09968 -0.09919 -3.04225 D26 0.22231 0.00790 0.00000 0.07710 0.07697 0.29927 D27 2.94306 0.01058 0.00000 0.09978 0.09919 3.04225 D28 -3.12984 -0.00062 0.00000 -0.00196 -0.00161 -3.13145 D29 -0.40909 0.00207 0.00000 0.02072 0.02062 -0.38847 D30 -1.34533 -0.00955 0.00000 -0.03116 -0.03104 -1.37637 D31 1.58570 -0.01806 0.00000 -0.11023 -0.10961 1.47609 D32 2.09545 0.00024 0.00000 0.00637 0.00543 2.10088 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.06410 0.00076 0.00000 0.01470 0.01360 -2.05050 D35 -2.12363 -0.00052 0.00000 -0.00833 -0.00817 -2.13181 D36 2.06410 -0.00076 0.00000 -0.01470 -0.01360 2.05050 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.09545 -0.00024 0.00000 -0.00637 -0.00543 -2.10088 D40 2.12363 0.00052 0.00000 0.00833 0.00817 2.13181 D41 -1.58570 0.01806 0.00000 0.11023 0.10961 -1.47609 D42 1.34533 0.00955 0.00000 0.03116 0.03104 1.37637 Item Value Threshold Converged? Maximum Force 0.018063 0.000450 NO RMS Force 0.007673 0.000300 NO Maximum Displacement 0.166767 0.001800 NO RMS Displacement 0.064019 0.001200 NO Predicted change in Energy=-1.704280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884029 3.685005 -1.800073 2 1 0 0.035998 3.845781 -1.156390 3 1 0 1.048531 4.440256 -2.547901 4 6 0 1.392351 2.411170 -1.945277 5 1 0 2.235781 2.269519 -2.601672 6 6 0 1.087438 1.409470 -1.047640 7 1 0 0.243205 1.527753 -0.389905 8 1 0 1.409997 0.396530 -1.210794 9 6 0 2.798773 2.057422 0.449284 10 1 0 2.189409 2.264631 1.312461 11 1 0 3.334776 1.125296 0.472832 12 6 0 3.209523 3.099194 -0.355777 13 1 0 3.826970 2.871980 -1.209842 14 6 0 2.595365 4.332956 -0.303149 15 1 0 1.982202 4.582659 0.545976 16 1 0 2.973310 5.169022 -0.864275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076724 0.000000 3 H 1.075506 1.820694 0.000000 4 C 1.379177 2.126063 2.144424 0.000000 5 H 2.115040 3.067978 2.474783 1.078097 0.000000 6 C 2.405325 2.655742 3.382005 1.379177 2.115040 7 H 2.655742 2.450243 3.713242 2.126063 3.067978 8 H 3.382005 3.713242 4.274370 2.144424 2.474783 9 C 3.372666 3.661877 4.210032 2.799480 3.109707 10 H 3.661877 3.637642 4.575734 3.357028 3.914411 11 H 4.210032 4.575734 5.033956 3.357640 3.459713 12 C 2.799480 3.357028 3.357640 2.510379 2.584682 13 H 3.109707 3.914411 3.459713 2.584682 2.198188 14 C 2.364168 2.741480 2.728208 2.799480 3.109707 15 H 2.741480 2.688633 3.234826 3.357028 3.914411 16 H 2.728208 3.234826 2.659036 3.357640 3.459713 6 7 8 9 10 6 C 0.000000 7 H 1.076724 0.000000 8 H 1.075506 1.820694 0.000000 9 C 2.364168 2.741480 2.728208 0.000000 10 H 2.741480 2.688633 3.234826 1.076724 0.000000 11 H 2.728208 3.234826 2.659036 1.075506 1.820694 12 C 2.799480 3.357028 3.357640 1.379177 2.126063 13 H 3.109707 3.914411 3.459713 2.115040 3.067978 14 C 3.372666 3.661877 4.210032 2.405325 2.655742 15 H 3.661877 3.637642 4.575734 2.655742 2.450243 16 H 4.210032 4.575734 5.033956 3.382005 3.713242 11 12 13 14 15 11 H 0.000000 12 C 2.144424 0.000000 13 H 2.474783 1.078097 0.000000 14 C 3.382005 1.379177 2.115040 0.000000 15 H 3.713242 2.126063 3.067978 1.076724 0.000000 16 H 4.274370 2.144424 2.474783 1.075506 1.820694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202662 1.182084 -0.202571 2 1 0 -1.225121 1.344316 -1.266766 3 1 0 -2.137185 1.329518 0.308940 4 6 0 0.000000 1.255190 0.468538 5 1 0 0.000000 1.099094 1.535275 6 6 0 1.202662 1.182084 -0.202571 7 1 0 1.225121 1.344316 -1.266766 8 1 0 2.137185 1.329518 0.308940 9 6 0 1.202662 -1.182084 -0.202571 10 1 0 1.225121 -1.344316 -1.266766 11 1 0 2.137185 -1.329518 0.308940 12 6 0 0.000000 -1.255190 0.468538 13 1 0 0.000000 -1.099094 1.535275 14 6 0 -1.202662 -1.182084 -0.202571 15 1 0 -1.225121 -1.344316 -1.266766 16 1 0 -2.137185 -1.329518 0.308940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4832067 3.5953209 2.3438359 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 226.8850309871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.578645956 A.U. after 10 cycles Convg = 0.9788D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011633267 -0.001762100 0.001336710 2 1 0.002528907 0.000155650 -0.000044437 3 1 0.003082988 -0.001144225 0.002910176 4 6 -0.030280135 -0.004428761 -0.005207847 5 1 -0.008749800 -0.002303242 -0.004600169 6 6 0.011114210 0.004044593 -0.000583344 7 1 0.002519992 0.000255376 -0.000077413 8 1 0.002701839 0.003119692 0.001500259 9 6 -0.001603094 -0.000770476 -0.011707312 10 1 -0.000151218 -0.000756006 -0.002413951 11 1 -0.002742634 0.001058287 -0.003262082 12 6 0.007983218 0.010058638 0.028261532 13 1 0.005550287 0.003111105 0.007908276 14 6 -0.001084037 -0.006577169 -0.009787257 15 1 -0.000142304 -0.000855733 -0.002380975 16 1 -0.002361485 -0.003205630 -0.001852165 ------------------------------------------------------------------- Cartesian Forces: Max 0.030280135 RMS 0.007633551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013568244 RMS 0.005279563 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 --- 0.00611 0.01156 0.01711 0.01968 0.02345 Eigenvalues --- 0.03698 0.04266 0.04643 0.05666 0.05791 Eigenvalues --- 0.05882 0.06080 0.06744 0.07317 0.07554 Eigenvalues --- 0.07713 0.07770 0.07860 0.07891 0.08540 Eigenvalues --- 0.08807 0.09361 0.13452 0.15292 0.15325 Eigenvalues --- 0.16183 0.17861 0.32456 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34492 0.34598 0.38528 0.40419 0.41126 Eigenvalues --- 0.42608 0.566171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D15 D36 D17 1 0.22129 0.22129 0.21920 0.21920 0.21920 D34 D18 D37 D11 D32 1 0.21920 0.21711 0.21711 0.20789 0.20789 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9363 Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00000 0.00000 0.04266 2 R2 0.00409 0.00000 -0.02414 0.01156 3 R3 0.05418 0.00027 0.00000 0.01711 4 R4 0.00000 0.00000 0.00000 0.01968 5 R5 -0.05418 -0.00027 0.00685 0.02345 6 R6 -0.00300 0.00000 0.00000 0.03698 7 R7 -0.00409 0.00000 0.00000 0.00611 8 R8 0.57737 0.46730 0.00000 0.04643 9 R9 -0.00300 0.00000 0.00000 0.05666 10 R10 -0.00409 0.00000 0.00000 0.05791 11 R11 -0.05418 -0.00027 -0.01119 0.05882 12 R12 0.00000 0.00000 0.00000 0.06080 13 R13 0.05418 0.00027 0.00000 0.06744 14 R14 0.00300 0.00000 -0.00536 0.07317 15 R15 0.00409 0.00000 0.00000 0.07554 16 R16 -0.57737 -0.46730 0.00000 0.07713 17 A1 -0.01935 -0.03089 0.00000 0.07770 18 A2 -0.01272 -0.03677 0.00137 0.07860 19 A3 -0.02679 0.00459 0.00000 0.07891 20 A4 -0.00945 0.01084 0.00000 0.08540 21 A5 0.00000 0.00000 0.00182 0.08807 22 A6 0.00945 -0.01084 0.00000 0.09361 23 A7 0.01272 0.03677 0.00000 0.13452 24 A8 0.02679 -0.00459 0.00000 0.15292 25 A9 -0.10982 -0.08977 0.00000 0.15325 26 A10 0.01935 0.03089 -0.01297 0.16183 27 A11 -0.00266 0.03211 0.00000 0.17861 28 A12 -0.03811 -0.10440 0.00737 0.32456 29 A13 -0.00266 0.03211 0.00000 0.34437 30 A14 -0.03811 -0.10440 0.00000 0.34437 31 A15 -0.10982 -0.08977 0.00000 0.34437 32 A16 0.01935 0.03089 -0.00159 0.34438 33 A17 0.01272 0.03677 0.00000 0.34441 34 A18 0.02679 -0.00459 0.00000 0.34441 35 A19 0.00945 -0.01084 0.00000 0.34441 36 A20 0.00000 0.00000 -0.00575 0.34492 37 A21 -0.00945 0.01084 0.00000 0.34598 38 A22 -0.01272 -0.03677 0.00000 0.38528 39 A23 -0.02679 0.00459 0.00000 0.40419 40 A24 -0.01935 -0.03089 0.00130 0.41126 41 A25 0.00266 -0.03211 0.00000 0.42608 42 A26 0.03811 0.10440 -0.03747 0.56617 43 A27 0.10982 0.08977 0.000001000.00000 44 A28 0.10982 0.08977 0.000001000.00000 45 A29 0.00266 -0.03211 0.000001000.00000 46 A30 0.03811 0.10440 0.000001000.00000 47 D1 -0.00550 0.04278 0.000001000.00000 48 D2 -0.00399 0.04104 0.000001000.00000 49 D3 0.16938 0.23265 0.000001000.00000 50 D4 0.17089 0.23092 0.000001000.00000 51 D5 -0.00399 0.04104 0.000001000.00000 52 D6 0.17089 0.23092 0.000001000.00000 53 D7 0.06137 0.05016 0.000001000.00000 54 D8 -0.00550 0.04278 0.000001000.00000 55 D9 0.16938 0.23265 0.000001000.00000 56 D10 0.05985 0.05190 0.000001000.00000 57 D11 -0.01021 0.02379 0.000001000.00000 58 D12 -0.00003 0.03797 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01018 0.01418 0.000001000.00000 62 D16 0.01021 -0.02379 0.000001000.00000 63 D17 -0.01018 -0.01418 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00003 -0.03797 0.000001000.00000 66 D20 -0.05985 -0.05190 0.000001000.00000 67 D21 -0.06137 -0.05016 0.000001000.00000 68 D22 0.00550 -0.04278 0.000001000.00000 69 D23 0.00399 -0.04104 0.000001000.00000 70 D24 -0.16938 -0.23265 0.000001000.00000 71 D25 -0.17089 -0.23092 0.000001000.00000 72 D26 0.00399 -0.04104 0.000001000.00000 73 D27 -0.17089 -0.23092 0.000001000.00000 74 D28 0.00550 -0.04278 0.000001000.00000 75 D29 -0.16938 -0.23265 0.000001000.00000 76 D30 0.05985 0.05190 0.000001000.00000 77 D31 0.06137 0.05016 0.000001000.00000 78 D32 0.01021 -0.02379 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.01018 0.01418 0.000001000.00000 81 D35 0.00003 -0.03797 0.000001000.00000 82 D36 -0.01018 -0.01418 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01021 0.02379 0.000001000.00000 86 D40 -0.00003 0.03797 0.000001000.00000 87 D41 -0.06137 -0.05016 0.000001000.00000 88 D42 -0.05985 -0.05190 0.000001000.00000 RFO step: Lambda0=4.266416416D-02 Lambda=-2.31965617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06169839 RMS(Int)= 0.00195322 Iteration 2 RMS(Cart)= 0.00288416 RMS(Int)= 0.00041029 Iteration 3 RMS(Cart)= 0.00000805 RMS(Int)= 0.00041026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041026 ClnCor: largest displacement from symmetrization is 2.12D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03471 -0.00200 0.00000 -0.00316 -0.00316 2.03156 R2 2.03241 -0.00236 0.00000 -0.00341 -0.00341 2.02900 R3 2.60627 -0.00825 0.00000 0.00060 0.00060 2.60686 R4 2.03731 -0.00374 0.00000 0.00005 0.00005 2.03735 R5 2.60627 -0.00825 0.00000 0.00060 0.00060 2.60686 R6 2.03471 -0.00200 0.00000 -0.00316 -0.00316 2.03156 R7 2.03241 -0.00236 0.00000 -0.00341 -0.00341 2.02900 R8 4.46763 0.00376 0.00000 -0.17389 -0.17390 4.29373 R9 2.03471 -0.00200 0.00000 -0.00316 -0.00316 2.03156 R10 2.03241 -0.00236 0.00000 -0.00341 -0.00341 2.02900 R11 2.60627 -0.00825 0.00000 0.00060 0.00060 2.60686 R12 2.03731 -0.00374 0.00000 0.00005 0.00005 2.03735 R13 2.60627 -0.00825 0.00000 0.00060 0.00060 2.60686 R14 2.03471 -0.00200 0.00000 -0.00316 -0.00316 2.03156 R15 2.03241 -0.00236 0.00000 -0.00341 -0.00341 2.02900 R16 4.46763 0.00376 0.00000 -0.17390 -0.17390 4.29373 A1 2.01672 0.00135 0.00000 0.00343 0.00278 2.01949 A2 2.08420 -0.00011 0.00000 -0.00110 -0.00009 2.08410 A3 2.11649 -0.00109 0.00000 -0.00126 -0.00161 2.11488 A4 2.06440 -0.00369 0.00000 -0.00228 -0.00285 2.06154 A5 2.11861 0.00608 0.00000 -0.01055 -0.01108 2.10753 A6 2.06440 -0.00369 0.00000 -0.00228 -0.00285 2.06154 A7 2.08420 -0.00011 0.00000 -0.00110 -0.00009 2.08410 A8 2.11649 -0.00109 0.00000 -0.00126 -0.00161 2.11488 A9 1.62383 0.00718 0.00000 0.05935 0.05944 1.68326 A10 2.01672 0.00135 0.00000 0.00343 0.00278 2.01949 A11 1.72204 -0.01008 0.00000 -0.05897 -0.05905 1.66299 A12 1.70831 0.00208 0.00000 -0.00608 -0.00638 1.70193 A13 1.72204 -0.01008 0.00000 -0.05897 -0.05905 1.66299 A14 1.70831 0.00208 0.00000 -0.00608 -0.00638 1.70193 A15 1.62383 0.00718 0.00000 0.05935 0.05944 1.68326 A16 2.01672 0.00135 0.00000 0.00343 0.00278 2.01949 A17 2.08420 -0.00011 0.00000 -0.00110 -0.00009 2.08410 A18 2.11649 -0.00109 0.00000 -0.00126 -0.00161 2.11488 A19 2.06440 -0.00369 0.00000 -0.00228 -0.00285 2.06154 A20 2.11861 0.00608 0.00000 -0.01055 -0.01108 2.10753 A21 2.06440 -0.00369 0.00000 -0.00228 -0.00285 2.06154 A22 2.08420 -0.00011 0.00000 -0.00110 -0.00009 2.08410 A23 2.11649 -0.00109 0.00000 -0.00126 -0.00161 2.11488 A24 2.01672 0.00135 0.00000 0.00343 0.00278 2.01949 A25 1.72204 -0.01008 0.00000 -0.05897 -0.05905 1.66299 A26 1.70831 0.00208 0.00000 -0.00608 -0.00638 1.70193 A27 1.62383 0.00718 0.00000 0.05935 0.05944 1.68326 A28 1.62383 0.00718 0.00000 0.05935 0.05944 1.68326 A29 1.72204 -0.01008 0.00000 -0.05897 -0.05905 1.66299 A30 1.70831 0.00208 0.00000 -0.00608 -0.00638 1.70193 D1 3.13145 -0.00026 0.00000 -0.01158 -0.01168 3.11977 D2 -0.29927 -0.00607 0.00000 -0.07152 -0.07154 -0.37082 D3 0.38847 -0.00098 0.00000 -0.01545 -0.01544 0.37303 D4 -3.04225 -0.00678 0.00000 -0.07539 -0.07530 -3.11755 D5 0.29927 0.00607 0.00000 0.07152 0.07154 0.37082 D6 3.04225 0.00678 0.00000 0.07539 0.07530 3.11755 D7 -1.47609 0.01357 0.00000 0.10533 0.10525 -1.37084 D8 -3.13145 0.00026 0.00000 0.01158 0.01168 -3.11977 D9 -0.38847 0.00098 0.00000 0.01545 0.01544 -0.37303 D10 1.37637 0.00777 0.00000 0.04539 0.04539 1.42176 D11 2.10088 -0.00014 0.00000 0.00231 0.00131 2.10219 D12 -2.13181 -0.00061 0.00000 -0.00949 -0.00983 -2.14163 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05050 -0.00046 0.00000 -0.01180 -0.01114 2.03936 D16 -2.10088 0.00014 0.00000 -0.00231 -0.00131 -2.10219 D17 -2.05050 0.00046 0.00000 0.01180 0.01114 -2.03936 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13181 0.00061 0.00000 0.00949 0.00983 2.14163 D20 -1.37637 -0.00777 0.00000 -0.04539 -0.04539 -1.42176 D21 1.47609 -0.01357 0.00000 -0.10533 -0.10525 1.37084 D22 3.13145 -0.00026 0.00000 -0.01158 -0.01168 3.11977 D23 -0.29927 -0.00607 0.00000 -0.07152 -0.07154 -0.37082 D24 0.38847 -0.00098 0.00000 -0.01545 -0.01544 0.37303 D25 -3.04225 -0.00678 0.00000 -0.07539 -0.07530 -3.11755 D26 0.29927 0.00607 0.00000 0.07152 0.07154 0.37082 D27 3.04225 0.00678 0.00000 0.07539 0.07530 3.11755 D28 -3.13145 0.00026 0.00000 0.01158 0.01168 -3.11977 D29 -0.38847 0.00098 0.00000 0.01545 0.01544 -0.37303 D30 -1.37637 -0.00777 0.00000 -0.04539 -0.04539 -1.42176 D31 1.47609 -0.01357 0.00000 -0.10533 -0.10525 1.37084 D32 2.10088 -0.00014 0.00000 0.00231 0.00131 2.10219 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.05050 0.00046 0.00000 0.01180 0.01114 -2.03936 D35 -2.13181 -0.00061 0.00000 -0.00949 -0.00983 -2.14163 D36 2.05050 -0.00046 0.00000 -0.01180 -0.01114 2.03936 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.10088 0.00014 0.00000 -0.00231 -0.00131 -2.10219 D40 2.13181 0.00061 0.00000 0.00949 0.00983 2.14163 D41 -1.47609 0.01357 0.00000 0.10533 0.10525 -1.37084 D42 1.37637 0.00777 0.00000 0.04539 0.04539 1.42176 Item Value Threshold Converged? Maximum Force 0.013568 0.000450 NO RMS Force 0.005280 0.000300 NO Maximum Displacement 0.154921 0.001800 NO RMS Displacement 0.061704 0.001200 NO Predicted change in Energy=-1.183654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920277 3.693652 -1.772588 2 1 0 0.113544 3.877524 -1.086213 3 1 0 1.085152 4.454412 -2.512113 4 6 0 1.364337 2.401932 -1.965643 5 1 0 2.160644 2.238911 -2.673926 6 6 0 1.123097 1.424707 -1.022334 7 1 0 0.321008 1.556621 -0.318777 8 1 0 1.446466 0.412389 -1.175569 9 6 0 2.767821 2.047437 0.416324 10 1 0 2.109024 2.233605 1.245220 11 1 0 3.294445 1.112077 0.440879 12 6 0 3.233201 3.109528 -0.330927 13 1 0 3.908950 2.900860 -1.144664 14 6 0 2.565001 4.316383 -0.333930 15 1 0 1.901560 4.554509 0.477785 16 1 0 2.933132 5.154100 -0.895665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075053 0.000000 3 H 1.073702 1.819345 0.000000 4 C 1.379492 2.124913 2.142252 0.000000 5 H 2.113573 3.065373 2.468058 1.078122 0.000000 6 C 2.398360 2.653223 3.376388 1.379492 2.113573 7 H 2.653223 2.453282 3.713736 2.124913 3.065373 8 H 3.376388 3.713736 4.272569 2.142252 2.468058 9 C 3.303752 3.556968 4.147366 2.787329 3.155150 10 H 3.556968 3.481378 4.483062 3.300384 3.919490 11 H 4.147366 4.483062 4.977182 3.343710 3.501039 12 C 2.787329 3.300384 3.343710 2.581790 2.719925 13 H 3.155150 3.919490 3.501039 2.719925 2.415242 14 C 2.272146 2.601570 2.636946 2.787329 3.155150 15 H 2.601570 2.470101 3.100972 3.300384 3.919490 16 H 2.636946 3.100972 2.552938 3.343710 3.501039 6 7 8 9 10 6 C 0.000000 7 H 1.075053 0.000000 8 H 1.073702 1.819345 0.000000 9 C 2.272146 2.601570 2.636946 0.000000 10 H 2.601570 2.470101 3.100972 1.075053 0.000000 11 H 2.636946 3.100972 2.552938 1.073702 1.819345 12 C 2.787329 3.300384 3.343710 1.379492 2.124913 13 H 3.155150 3.919490 3.501039 2.113573 3.065373 14 C 3.303752 3.556968 4.147366 2.398360 2.653223 15 H 3.556968 3.481378 4.483062 2.653223 2.453282 16 H 4.147366 4.483062 4.977182 3.376388 3.713736 11 12 13 14 15 11 H 0.000000 12 C 2.142252 0.000000 13 H 2.468058 1.078122 0.000000 14 C 3.376388 1.379492 2.113573 0.000000 15 H 3.713736 2.124913 3.065373 1.075053 0.000000 16 H 4.272569 2.142252 2.468058 1.073702 1.819345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199180 1.136073 -0.199697 2 1 0 -1.226641 1.235050 -1.269832 3 1 0 -2.136285 1.276469 0.305238 4 6 0 0.000000 1.290895 0.464379 5 1 0 0.000000 1.207621 1.539280 6 6 0 1.199180 1.136073 -0.199697 7 1 0 1.226641 1.235050 -1.269832 8 1 0 2.136285 1.276469 0.305238 9 6 0 1.199180 -1.136073 -0.199697 10 1 0 1.226641 -1.235050 -1.269832 11 1 0 2.136285 -1.276469 0.305238 12 6 0 0.000000 -1.290895 0.464379 13 1 0 0.000000 -1.207621 1.539280 14 6 0 -1.199180 -1.136073 -0.199697 15 1 0 -1.226641 -1.235050 -1.269832 16 1 0 -2.136285 -1.276469 0.305238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5033386 3.7068368 2.3941207 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 228.3138992370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.590247080 A.U. after 10 cycles Convg = 0.8650D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011350122 -0.000791101 0.001208277 2 1 0.000302048 -0.000062137 -0.000876496 3 1 0.000944805 -0.000943011 0.000560910 4 6 -0.021923549 -0.002087569 -0.000386607 5 1 -0.007290854 -0.001796301 -0.003461466 6 6 0.010997275 0.003156197 -0.000096946 7 1 0.000334159 -0.000421364 -0.000757714 8 1 0.000750728 0.001228130 -0.000157004 9 6 -0.001690850 -0.001647824 -0.011195389 10 1 0.000845730 -0.000227672 -0.000310238 11 1 -0.000379382 0.000800244 -0.001145524 12 6 0.002234084 0.007059075 0.020744342 13 1 0.004235372 0.002567797 0.006620652 14 6 -0.001338003 -0.005595122 -0.009890167 15 1 0.000813619 0.000131555 -0.000429020 16 1 -0.000185305 -0.001370897 -0.000427610 ------------------------------------------------------------------- Cartesian Forces: Max 0.021923549 RMS 0.005849702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009741060 RMS 0.003711040 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 --- 0.00604 0.01536 0.01622 0.01997 0.02431 Eigenvalues --- 0.03874 0.04206 0.04904 0.05555 0.05825 Eigenvalues --- 0.06182 0.06197 0.06804 0.07066 0.07192 Eigenvalues --- 0.07882 0.07917 0.07918 0.07974 0.08848 Eigenvalues --- 0.08929 0.09097 0.14228 0.15017 0.15030 Eigenvalues --- 0.16191 0.18235 0.32334 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34598 0.38474 0.40385 0.41046 Eigenvalues --- 0.42525 0.563021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D14 D36 D15 D34 1 0.22002 0.22002 0.21784 0.21784 0.21784 D17 D37 D18 D32 D11 1 0.21784 0.21566 0.21566 0.20865 0.20865 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9103 Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.04206 2 R2 0.00409 0.00000 -0.01735 0.01536 3 R3 0.05407 0.00045 0.00000 0.01622 4 R4 0.00000 0.00000 0.00000 0.01997 5 R5 -0.05407 -0.00045 0.00678 0.02431 6 R6 -0.00301 0.00000 0.00000 0.03874 7 R7 -0.00409 0.00000 0.00000 0.00604 8 R8 0.57840 0.44302 0.00000 0.04904 9 R9 -0.00301 0.00000 0.00000 0.05555 10 R10 -0.00409 0.00000 0.00000 0.05825 11 R11 -0.05407 -0.00045 0.00000 0.06182 12 R12 0.00000 0.00000 -0.00630 0.06197 13 R13 0.05407 0.00045 0.00000 0.06804 14 R14 0.00301 0.00000 -0.00389 0.07066 15 R15 0.00409 0.00000 0.00000 0.07192 16 R16 -0.57840 -0.44302 0.00000 0.07882 17 A1 -0.01802 -0.03541 0.00000 0.07917 18 A2 -0.01087 -0.04374 0.00000 0.07918 19 A3 -0.02956 0.01900 -0.00068 0.07974 20 A4 -0.00903 0.01334 0.00000 0.08848 21 A5 0.00000 0.00000 0.00000 0.08929 22 A6 0.00903 -0.01334 0.00116 0.09097 23 A7 0.01087 0.04374 0.00000 0.14228 24 A8 0.02956 -0.01900 0.00000 0.15017 25 A9 -0.10930 -0.08549 0.00000 0.15030 26 A10 0.01802 0.03541 -0.00873 0.16191 27 A11 -0.00243 0.03850 0.00000 0.18235 28 A12 -0.03873 -0.10651 0.00574 0.32334 29 A13 -0.00243 0.03850 0.00000 0.34437 30 A14 -0.03873 -0.10651 0.00000 0.34437 31 A15 -0.10930 -0.08549 0.00000 0.34437 32 A16 0.01802 0.03541 -0.00057 0.34438 33 A17 0.01087 0.04374 0.00000 0.34441 34 A18 0.02956 -0.01900 0.00000 0.34441 35 A19 0.00903 -0.01334 0.00000 0.34441 36 A20 0.00000 0.00000 -0.00235 0.34496 37 A21 -0.00903 0.01334 0.00000 0.34598 38 A22 -0.01087 -0.04374 0.00000 0.38474 39 A23 -0.02956 0.01900 0.00000 0.40385 40 A24 -0.01802 -0.03541 0.00279 0.41046 41 A25 0.00243 -0.03850 0.00000 0.42525 42 A26 0.03873 0.10651 0.02618 0.56302 43 A27 0.10930 0.08549 0.000001000.00000 44 A28 0.10930 0.08549 0.000001000.00000 45 A29 0.00243 -0.03850 0.000001000.00000 46 A30 0.03873 0.10651 0.000001000.00000 47 D1 -0.00604 0.05388 0.000001000.00000 48 D2 -0.00428 0.05129 0.000001000.00000 49 D3 0.16861 0.23769 0.000001000.00000 50 D4 0.17037 0.23510 0.000001000.00000 51 D5 -0.00428 0.05129 0.000001000.00000 52 D6 0.17037 0.23510 0.000001000.00000 53 D7 0.06091 0.04764 0.000001000.00000 54 D8 -0.00604 0.05388 0.000001000.00000 55 D9 0.16861 0.23769 0.000001000.00000 56 D10 0.05916 0.05024 0.000001000.00000 57 D11 -0.00833 0.03696 0.000001000.00000 58 D12 0.00303 0.06253 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01136 0.02556 0.000001000.00000 62 D16 0.00833 -0.03696 0.000001000.00000 63 D17 -0.01136 -0.02556 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00303 -0.06253 0.000001000.00000 66 D20 -0.05916 -0.05024 0.000001000.00000 67 D21 -0.06091 -0.04764 0.000001000.00000 68 D22 0.00604 -0.05388 0.000001000.00000 69 D23 0.00428 -0.05129 0.000001000.00000 70 D24 -0.16861 -0.23769 0.000001000.00000 71 D25 -0.17037 -0.23510 0.000001000.00000 72 D26 0.00428 -0.05129 0.000001000.00000 73 D27 -0.17037 -0.23510 0.000001000.00000 74 D28 0.00604 -0.05388 0.000001000.00000 75 D29 -0.16861 -0.23769 0.000001000.00000 76 D30 0.05916 0.05024 0.000001000.00000 77 D31 0.06091 0.04764 0.000001000.00000 78 D32 0.00833 -0.03696 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.01136 0.02556 0.000001000.00000 81 D35 -0.00303 -0.06253 0.000001000.00000 82 D36 -0.01136 -0.02556 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00833 0.03696 0.000001000.00000 86 D40 0.00303 0.06253 0.000001000.00000 87 D41 -0.06091 -0.04764 0.000001000.00000 88 D42 -0.05916 -0.05024 0.000001000.00000 RFO step: Lambda0=4.206200405D-02 Lambda=-1.39465156D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.05936619 RMS(Int)= 0.00211952 Iteration 2 RMS(Cart)= 0.00315974 RMS(Int)= 0.00043380 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00043377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043377 ClnCor: largest displacement from symmetrization is 5.60D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00080 0.00000 -0.00134 -0.00134 2.03022 R2 2.02900 -0.00091 0.00000 -0.00134 -0.00134 2.02766 R3 2.60686 -0.00526 0.00000 0.00017 0.00017 2.60703 R4 2.03735 -0.00284 0.00000 0.00076 0.00076 2.03811 R5 2.60686 -0.00526 0.00000 0.00017 0.00017 2.60703 R6 2.03156 -0.00080 0.00000 -0.00134 -0.00134 2.03022 R7 2.02900 -0.00091 0.00000 -0.00134 -0.00134 2.02766 R8 4.29373 0.00313 0.00000 -0.17804 -0.17804 4.11570 R9 2.03156 -0.00080 0.00000 -0.00134 -0.00134 2.03022 R10 2.02900 -0.00091 0.00000 -0.00134 -0.00134 2.02766 R11 2.60686 -0.00526 0.00000 0.00017 0.00017 2.60703 R12 2.03735 -0.00284 0.00000 0.00076 0.00076 2.03811 R13 2.60686 -0.00526 0.00000 0.00017 0.00017 2.60703 R14 2.03156 -0.00080 0.00000 -0.00134 -0.00134 2.03022 R15 2.02900 -0.00091 0.00000 -0.00134 -0.00134 2.02766 R16 4.29373 0.00313 0.00000 -0.17804 -0.17804 4.11570 A1 2.01949 0.00061 0.00000 -0.00187 -0.00198 2.01751 A2 2.08410 -0.00006 0.00000 -0.00380 -0.00305 2.08105 A3 2.11488 -0.00108 0.00000 -0.00573 -0.00686 2.10802 A4 2.06154 -0.00281 0.00000 -0.00204 -0.00242 2.05913 A5 2.10753 0.00467 0.00000 -0.01143 -0.01194 2.09559 A6 2.06154 -0.00281 0.00000 -0.00204 -0.00242 2.05913 A7 2.08410 -0.00006 0.00000 -0.00380 -0.00305 2.08105 A8 2.11488 -0.00108 0.00000 -0.00573 -0.00686 2.10802 A9 1.68326 0.00475 0.00000 0.06206 0.06166 1.74492 A10 2.01949 0.00061 0.00000 -0.00187 -0.00198 2.01751 A11 1.66299 -0.00638 0.00000 -0.04732 -0.04710 1.61589 A12 1.70193 0.00273 0.00000 0.01204 0.01201 1.71394 A13 1.66299 -0.00638 0.00000 -0.04732 -0.04710 1.61589 A14 1.70193 0.00273 0.00000 0.01204 0.01201 1.71394 A15 1.68326 0.00475 0.00000 0.06206 0.06166 1.74492 A16 2.01949 0.00061 0.00000 -0.00187 -0.00198 2.01751 A17 2.08410 -0.00006 0.00000 -0.00380 -0.00305 2.08105 A18 2.11488 -0.00108 0.00000 -0.00573 -0.00686 2.10802 A19 2.06154 -0.00281 0.00000 -0.00204 -0.00242 2.05913 A20 2.10753 0.00467 0.00000 -0.01143 -0.01194 2.09559 A21 2.06154 -0.00281 0.00000 -0.00204 -0.00242 2.05913 A22 2.08410 -0.00006 0.00000 -0.00380 -0.00305 2.08105 A23 2.11488 -0.00108 0.00000 -0.00573 -0.00686 2.10802 A24 2.01949 0.00061 0.00000 -0.00187 -0.00198 2.01751 A25 1.66299 -0.00638 0.00000 -0.04732 -0.04710 1.61589 A26 1.70193 0.00273 0.00000 0.01204 0.01201 1.71394 A27 1.68326 0.00475 0.00000 0.06206 0.06166 1.74492 A28 1.68326 0.00475 0.00000 0.06206 0.06166 1.74492 A29 1.66299 -0.00638 0.00000 -0.04732 -0.04710 1.61589 A30 1.70193 0.00273 0.00000 0.01204 0.01201 1.71394 D1 3.11977 -0.00142 0.00000 -0.04066 -0.04062 3.07915 D2 -0.37082 -0.00509 0.00000 -0.09074 -0.09072 -0.46154 D3 0.37303 -0.00001 0.00000 -0.00696 -0.00708 0.36595 D4 -3.11755 -0.00368 0.00000 -0.05703 -0.05719 3.10845 D5 0.37082 0.00509 0.00000 0.09074 0.09072 0.46154 D6 3.11755 0.00368 0.00000 0.05703 0.05719 -3.10845 D7 -1.37084 0.00974 0.00000 0.11008 0.11009 -1.26075 D8 -3.11977 0.00142 0.00000 0.04066 0.04062 -3.07915 D9 -0.37303 0.00001 0.00000 0.00695 0.00708 -0.36595 D10 1.42176 0.00607 0.00000 0.06000 0.05999 1.48175 D11 2.10219 -0.00042 0.00000 -0.00188 -0.00277 2.09942 D12 -2.14163 -0.00057 0.00000 -0.01095 -0.01193 -2.15356 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03936 -0.00015 0.00000 -0.00908 -0.00916 2.03021 D16 -2.10219 0.00042 0.00000 0.00188 0.00277 -2.09942 D17 -2.03936 0.00015 0.00000 0.00908 0.00916 -2.03021 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.14163 0.00057 0.00000 0.01095 0.01193 2.15356 D20 -1.42176 -0.00607 0.00000 -0.06000 -0.05999 -1.48175 D21 1.37084 -0.00974 0.00000 -0.11008 -0.11009 1.26075 D22 3.11977 -0.00142 0.00000 -0.04066 -0.04062 3.07915 D23 -0.37082 -0.00509 0.00000 -0.09074 -0.09072 -0.46154 D24 0.37303 -0.00001 0.00000 -0.00695 -0.00708 0.36595 D25 -3.11755 -0.00368 0.00000 -0.05703 -0.05719 3.10845 D26 0.37082 0.00509 0.00000 0.09074 0.09072 0.46154 D27 3.11755 0.00368 0.00000 0.05703 0.05719 -3.10845 D28 -3.11977 0.00142 0.00000 0.04066 0.04062 -3.07915 D29 -0.37303 0.00001 0.00000 0.00696 0.00708 -0.36595 D30 -1.42176 -0.00607 0.00000 -0.06000 -0.05999 -1.48175 D31 1.37084 -0.00974 0.00000 -0.11008 -0.11009 1.26075 D32 2.10219 -0.00042 0.00000 -0.00188 -0.00277 2.09942 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.03936 0.00015 0.00000 0.00908 0.00916 -2.03021 D35 -2.14163 -0.00057 0.00000 -0.01095 -0.01193 -2.15356 D36 2.03936 -0.00015 0.00000 -0.00908 -0.00916 2.03021 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.10219 0.00042 0.00000 0.00188 0.00277 -2.09942 D40 2.14163 0.00057 0.00000 0.01095 0.01193 2.15356 D41 -1.37084 0.00974 0.00000 0.11008 0.11009 -1.26075 D42 1.42176 0.00607 0.00000 0.06000 0.05999 1.48175 Item Value Threshold Converged? Maximum Force 0.009741 0.000450 NO RMS Force 0.003711 0.000300 NO Maximum Displacement 0.181817 0.001800 NO RMS Displacement 0.059222 0.001200 NO Predicted change in Energy=-7.862993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958391 3.701836 -1.745306 2 1 0 0.185845 3.907415 -1.027582 3 1 0 1.112166 4.458494 -2.490377 4 6 0 1.328997 2.393914 -1.980339 5 1 0 2.064431 2.206283 -2.746592 6 6 0 1.160531 1.440488 -0.997563 7 1 0 0.393956 1.579278 -0.257755 8 1 0 1.472597 0.426352 -1.157100 9 6 0 2.737058 2.037398 0.381442 10 1 0 2.040599 2.202735 1.182582 11 1 0 3.270722 1.107164 0.415740 12 6 0 3.251548 3.121836 -0.298662 13 1 0 3.993120 2.936530 -1.059546 14 6 0 2.534917 4.298746 -0.366300 15 1 0 1.832488 4.530873 0.412754 16 1 0 2.910292 5.139306 -0.917537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074344 0.000000 3 H 1.072991 1.817010 0.000000 4 C 1.379583 2.122552 2.137672 0.000000 5 H 2.112481 3.062340 2.458639 1.078523 0.000000 6 C 2.390329 2.652667 3.367371 1.379583 2.112481 7 H 2.652667 2.460928 3.713530 2.122552 3.062340 8 H 3.367371 3.713530 4.262124 2.137672 2.458639 9 C 3.233739 3.462802 4.092593 2.772678 3.203989 10 H 3.462802 3.351249 4.409201 3.247613 3.929247 11 H 4.092593 4.409201 4.933182 3.341738 3.558587 12 C 2.772678 3.247613 3.341738 2.655957 2.870512 13 H 3.203989 3.929247 3.558587 2.870512 2.664437 14 C 2.177933 2.471552 2.561531 2.772678 3.203989 15 H 2.471552 2.274797 2.992035 3.247613 3.929247 16 H 2.561531 2.992035 2.484066 3.341738 3.558587 6 7 8 9 10 6 C 0.000000 7 H 1.074344 0.000000 8 H 1.072991 1.817010 0.000000 9 C 2.177933 2.471552 2.561531 0.000000 10 H 2.471552 2.274797 2.992035 1.074344 0.000000 11 H 2.561531 2.992035 2.484066 1.072991 1.817010 12 C 2.772678 3.247613 3.341738 1.379583 2.122552 13 H 3.203989 3.929247 3.558587 2.112481 3.062340 14 C 3.233739 3.462802 4.092593 2.390329 2.652667 15 H 3.462802 3.351249 4.409201 2.652667 2.460928 16 H 4.092593 4.409201 4.933182 3.367371 3.713530 11 12 13 14 15 11 H 0.000000 12 C 2.137672 0.000000 13 H 2.458639 1.078523 0.000000 14 C 3.367371 1.379583 2.112481 0.000000 15 H 3.713530 2.122552 3.062340 1.074344 0.000000 16 H 4.262124 2.137672 2.458639 1.072991 1.817010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195165 1.088967 -0.193966 2 1 0 -1.230464 1.137399 -1.266637 3 1 0 -2.131062 1.242033 0.308005 4 6 0 0.000000 1.327978 0.452334 5 1 0 0.000000 1.332218 1.530849 6 6 0 1.195165 1.088967 -0.193966 7 1 0 1.230464 1.137399 -1.266637 8 1 0 2.131062 1.242033 0.308005 9 6 0 1.195165 -1.088967 -0.193966 10 1 0 1.230464 -1.137399 -1.266637 11 1 0 2.131062 -1.242033 0.308005 12 6 0 0.000000 -1.327978 0.452334 13 1 0 0.000000 -1.332218 1.530849 14 6 0 -1.195165 -1.088967 -0.193966 15 1 0 -1.230464 -1.137399 -1.266637 16 1 0 -2.131062 -1.242033 0.308005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423817 3.8130330 2.4387077 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.8096022852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) 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=4687369. SCF Done: E(RHF) = -231.597804569 A.U. after 10 cycles Convg = 0.8913D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007726126 0.000937780 -0.000636224 2 1 -0.001447196 -0.000376972 -0.002023819 3 1 -0.000682323 -0.000517660 -0.000655655 4 6 -0.012424950 -0.000477545 0.001914683 5 1 -0.006094293 -0.001199586 -0.001980332 6 6 0.007799332 0.000118823 -0.000365426 7 1 -0.001379738 -0.001131617 -0.001774287 8 1 -0.000720703 -0.000088301 -0.000797627 9 6 -0.000086208 -0.002866827 -0.007262996 10 1 0.002141589 0.000201640 0.001305858 11 1 0.000800752 0.000487757 0.000533206 12 6 -0.000969768 0.003859654 0.011934658 13 1 0.002583528 0.002086039 0.005610254 14 6 -0.000159414 -0.002047870 -0.007533794 15 1 0.002074132 0.000956285 0.001056325 16 1 0.000839132 0.000058398 0.000675179 ------------------------------------------------------------------- Cartesian Forces: Max 0.012424950 RMS 0.003751225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005610118 RMS 0.002383142 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 --- 0.00597 0.01516 0.01665 0.02025 0.02530 Eigenvalues --- 0.04045 0.04118 0.05126 0.05444 0.05977 Eigenvalues --- 0.06273 0.06436 0.06730 0.06797 0.06932 Eigenvalues --- 0.07999 0.08073 0.08112 0.08144 0.08599 Eigenvalues --- 0.09264 0.09438 0.14748 0.14761 0.15099 Eigenvalues --- 0.16270 0.18652 0.32186 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34598 0.38452 0.40383 0.41038 Eigenvalues --- 0.42381 0.558871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D14 D34 D17 D36 1 0.21893 0.21893 0.21641 0.21641 0.21641 D15 D37 D18 D32 D11 1 0.21641 0.21390 0.21390 0.20951 0.20951 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8602 Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.04118 2 R2 0.00409 0.00000 0.00000 0.01516 3 R3 0.05383 0.00047 -0.00956 0.01665 4 R4 0.00000 0.00000 0.00000 0.02025 5 R5 -0.05383 -0.00047 0.00430 0.02530 6 R6 -0.00301 0.00000 0.00000 0.04045 7 R7 -0.00409 0.00000 0.00000 0.00597 8 R8 0.57964 0.40064 0.00000 0.05126 9 R9 -0.00301 0.00000 0.00000 0.05444 10 R10 -0.00409 0.00000 0.00000 0.05977 11 R11 -0.05383 -0.00047 0.00000 0.06273 12 R12 0.00000 0.00000 0.00008 0.06436 13 R13 0.05383 0.00047 0.00000 0.06730 14 R14 0.00301 0.00000 0.00000 0.06797 15 R15 0.00409 0.00000 -0.00102 0.06932 16 R16 -0.57964 -0.40064 0.00000 0.07999 17 A1 -0.01809 -0.04076 0.00000 0.08073 18 A2 -0.01090 -0.05436 0.00000 0.08112 19 A3 -0.03479 0.03526 -0.00006 0.08144 20 A4 -0.00831 0.01557 0.00000 0.08599 21 A5 0.00000 0.00000 0.00000 0.09264 22 A6 0.00831 -0.01557 0.00157 0.09438 23 A7 0.01090 0.05436 0.00000 0.14748 24 A8 0.03479 -0.03526 0.00000 0.14761 25 A9 -0.10924 -0.07799 0.00000 0.15099 26 A10 0.01809 0.04076 -0.00433 0.16270 27 A11 -0.00223 0.05022 0.00000 0.18652 28 A12 -0.03966 -0.10824 0.00547 0.32186 29 A13 -0.00223 0.05022 0.00000 0.34437 30 A14 -0.03966 -0.10824 0.00000 0.34437 31 A15 -0.10924 -0.07799 0.00000 0.34437 32 A16 0.01809 0.04076 -0.00061 0.34439 33 A17 0.01090 0.05436 0.00000 0.34441 34 A18 0.03479 -0.03526 0.00000 0.34441 35 A19 0.00831 -0.01557 0.00000 0.34441 36 A20 0.00000 0.00000 -0.00064 0.34497 37 A21 -0.00831 0.01557 0.00000 0.34598 38 A22 -0.01090 -0.05436 0.00000 0.38452 39 A23 -0.03479 0.03526 0.00000 0.40383 40 A24 -0.01809 -0.04076 0.00738 0.41038 41 A25 0.00223 -0.05022 0.00000 0.42381 42 A26 0.03966 0.10824 0.01680 0.55887 43 A27 0.10924 0.07799 0.000001000.00000 44 A28 0.10924 0.07799 0.000001000.00000 45 A29 0.00223 -0.05022 0.000001000.00000 46 A30 0.03966 0.10824 0.000001000.00000 47 D1 -0.00642 0.07343 0.000001000.00000 48 D2 -0.00456 0.06994 0.000001000.00000 49 D3 0.16721 0.24255 0.000001000.00000 50 D4 0.16907 0.23906 0.000001000.00000 51 D5 -0.00456 0.06994 0.000001000.00000 52 D6 0.16907 0.23906 0.000001000.00000 53 D7 0.05998 0.04282 0.000001000.00000 54 D8 -0.00642 0.07343 0.000001000.00000 55 D9 0.16721 0.24255 0.000001000.00000 56 D10 0.05812 0.04631 0.000001000.00000 57 D11 -0.00625 0.05530 0.000001000.00000 58 D12 0.00692 0.09281 0.000001000.00000 59 D13 0.00000 0.00000 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.01317 0.03751 0.000001000.00000 62 D16 0.00625 -0.05530 0.000001000.00000 63 D17 -0.01317 -0.03751 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00692 -0.09281 0.000001000.00000 66 D20 -0.05812 -0.04631 0.000001000.00000 67 D21 -0.05998 -0.04282 0.000001000.00000 68 D22 0.00642 -0.07343 0.000001000.00000 69 D23 0.00456 -0.06994 0.000001000.00000 70 D24 -0.16721 -0.24255 0.000001000.00000 71 D25 -0.16907 -0.23906 0.000001000.00000 72 D26 0.00456 -0.06994 0.000001000.00000 73 D27 -0.16907 -0.23906 0.000001000.00000 74 D28 0.00642 -0.07343 0.000001000.00000 75 D29 -0.16721 -0.24255 0.000001000.00000 76 D30 0.05812 0.04631 0.000001000.00000 77 D31 0.05998 0.04282 0.000001000.00000 78 D32 0.00625 -0.05530 0.000001000.00000 79 D33 0.00000 0.00000 0.000001000.00000 80 D34 0.01317 0.03751 0.000001000.00000 81 D35 -0.00692 -0.09281 0.000001000.00000 82 D36 -0.01317 -0.03751 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00625 0.05530 0.000001000.00000 86 D40 0.00692 0.09281 0.000001000.00000 87 D41 -0.05998 -0.04282 0.000001000.00000 88 D42 -0.05812 -0.04631 0.000001000.00000 RFO step: Lambda0=4.118002188D-02 Lambda=-5.58657364D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04529803 RMS(Int)= 0.00178225 Iteration 2 RMS(Cart)= 0.00250719 RMS(Int)= 0.00059178 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00059177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059177 ClnCor: largest displacement from symmetrization is 2.43D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03022 -0.00038 0.00000 -0.00123 -0.00123 2.02899 R2 2.02766 -0.00001 0.00000 0.00071 0.00071 2.02837 R3 2.60703 -0.00116 0.00000 0.00791 0.00791 2.61495 R4 2.03811 -0.00254 0.00000 0.00041 0.00041 2.03853 R5 2.60703 -0.00116 0.00000 0.00791 0.00791 2.61495 R6 2.03022 -0.00038 0.00000 -0.00123 -0.00123 2.02899 R7 2.02766 -0.00001 0.00000 0.00071 0.00071 2.02837 R8 4.11570 0.00499 0.00000 -0.14549 -0.14549 3.97021 R9 2.03022 -0.00038 0.00000 -0.00123 -0.00123 2.02899 R10 2.02766 -0.00001 0.00000 0.00071 0.00071 2.02837 R11 2.60703 -0.00116 0.00000 0.00791 0.00791 2.61495 R12 2.03811 -0.00254 0.00000 0.00041 0.00041 2.03853 R13 2.60703 -0.00116 0.00000 0.00791 0.00791 2.61495 R14 2.03022 -0.00038 0.00000 -0.00123 -0.00123 2.02899 R15 2.02766 -0.00001 0.00000 0.00071 0.00071 2.02837 R16 4.11570 0.00499 0.00000 -0.14549 -0.14549 3.97021 A1 2.01751 0.00003 0.00000 -0.01168 -0.01230 2.00521 A2 2.08105 -0.00032 0.00000 -0.01010 -0.01070 2.07035 A3 2.10802 -0.00079 0.00000 -0.00920 -0.01102 2.09700 A4 2.05913 -0.00259 0.00000 -0.00359 -0.00355 2.05558 A5 2.09559 0.00482 0.00000 -0.00289 -0.00346 2.09213 A6 2.05913 -0.00259 0.00000 -0.00359 -0.00355 2.05558 A7 2.08105 -0.00032 0.00000 -0.01010 -0.01070 2.07035 A8 2.10802 -0.00079 0.00000 -0.00920 -0.01102 2.09700 A9 1.74492 0.00204 0.00000 0.05249 0.05153 1.79645 A10 2.01751 0.00003 0.00000 -0.01168 -0.01230 2.00521 A11 1.61589 -0.00229 0.00000 -0.00754 -0.00704 1.60885 A12 1.71394 0.00275 0.00000 0.02764 0.02800 1.74194 A13 1.61589 -0.00229 0.00000 -0.00754 -0.00704 1.60885 A14 1.71394 0.00275 0.00000 0.02764 0.02800 1.74194 A15 1.74492 0.00204 0.00000 0.05249 0.05153 1.79645 A16 2.01751 0.00003 0.00000 -0.01168 -0.01230 2.00521 A17 2.08105 -0.00032 0.00000 -0.01010 -0.01070 2.07035 A18 2.10802 -0.00079 0.00000 -0.00920 -0.01102 2.09700 A19 2.05913 -0.00259 0.00000 -0.00359 -0.00355 2.05558 A20 2.09559 0.00482 0.00000 -0.00289 -0.00346 2.09213 A21 2.05913 -0.00259 0.00000 -0.00359 -0.00355 2.05558 A22 2.08105 -0.00032 0.00000 -0.01010 -0.01070 2.07035 A23 2.10802 -0.00079 0.00000 -0.00920 -0.01102 2.09700 A24 2.01751 0.00003 0.00000 -0.01168 -0.01230 2.00521 A25 1.61589 -0.00229 0.00000 -0.00754 -0.00704 1.60885 A26 1.71394 0.00275 0.00000 0.02764 0.02800 1.74194 A27 1.74492 0.00204 0.00000 0.05249 0.05153 1.79645 A28 1.74492 0.00204 0.00000 0.05249 0.05153 1.79645 A29 1.61589 -0.00229 0.00000 -0.00754 -0.00704 1.60885 A30 1.71394 0.00275 0.00000 0.02764 0.02800 1.74194 D1 3.07915 -0.00242 0.00000 -0.08863 -0.08817 2.99099 D2 -0.46154 -0.00404 0.00000 -0.11709 -0.11683 -0.57836 D3 0.36595 0.00044 0.00000 -0.00353 -0.00394 0.36201 D4 3.10845 -0.00118 0.00000 -0.03199 -0.03260 3.07585 D5 0.46154 0.00404 0.00000 0.11709 0.11683 0.57836 D6 -3.10845 0.00118 0.00000 0.03199 0.03260 -3.07585 D7 -1.26075 0.00561 0.00000 0.09748 0.09774 -1.16301 D8 -3.07915 0.00242 0.00000 0.08863 0.08817 -2.99099 D9 -0.36595 -0.00044 0.00000 0.00353 0.00394 -0.36201 D10 1.48175 0.00399 0.00000 0.06903 0.06908 1.55083 D11 2.09942 -0.00054 0.00000 -0.00397 -0.00434 2.09508 D12 -2.15356 -0.00059 0.00000 -0.01388 -0.01481 -2.16837 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.03021 -0.00006 0.00000 -0.00991 -0.01047 2.01974 D16 -2.09942 0.00054 0.00000 0.00397 0.00434 -2.09508 D17 -2.03021 0.00006 0.00000 0.00991 0.01047 -2.01974 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.15356 0.00059 0.00000 0.01388 0.01481 2.16837 D20 -1.48175 -0.00399 0.00000 -0.06903 -0.06908 -1.55083 D21 1.26075 -0.00561 0.00000 -0.09748 -0.09774 1.16301 D22 3.07915 -0.00242 0.00000 -0.08863 -0.08817 2.99099 D23 -0.46154 -0.00404 0.00000 -0.11709 -0.11683 -0.57836 D24 0.36595 0.00044 0.00000 -0.00353 -0.00394 0.36201 D25 3.10845 -0.00118 0.00000 -0.03199 -0.03260 3.07585 D26 0.46154 0.00404 0.00000 0.11709 0.11683 0.57836 D27 -3.10845 0.00118 0.00000 0.03199 0.03260 -3.07585 D28 -3.07915 0.00242 0.00000 0.08863 0.08817 -2.99099 D29 -0.36595 -0.00044 0.00000 0.00353 0.00394 -0.36201 D30 -1.48175 -0.00399 0.00000 -0.06903 -0.06908 -1.55083 D31 1.26075 -0.00561 0.00000 -0.09748 -0.09774 1.16301 D32 2.09942 -0.00054 0.00000 -0.00397 -0.00434 2.09508 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.03021 0.00006 0.00000 0.00991 0.01047 -2.01974 D35 -2.15356 -0.00059 0.00000 -0.01388 -0.01481 -2.16837 D36 2.03021 -0.00006 0.00000 -0.00991 -0.01047 2.01974 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.09942 0.00054 0.00000 0.00397 0.00434 -2.09508 D40 2.15356 0.00059 0.00000 0.01388 0.01481 2.16837 D41 -1.26075 0.00561 0.00000 0.09748 0.09774 -1.16301 D42 1.48175 0.00399 0.00000 0.06903 0.06908 1.55083 Item Value Threshold Converged? Maximum Force 0.005610 0.000450 NO RMS Force 0.002383 0.000300 NO Maximum Displacement 0.196766 0.001800 NO RMS Displacement 0.045091 0.001200 NO Predicted change in Energy=-3.364822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990549 3.713550 -1.726344 2 1 0 0.222893 3.934735 -1.008989 3 1 0 1.123785 4.456872 -2.489124 4 6 0 1.292427 2.388480 -1.986885 5 1 0 1.960307 2.176943 -2.807174 6 6 0 1.193101 1.447603 -0.977081 7 1 0 0.433862 1.574629 -0.228591 8 1 0 1.483723 0.430234 -1.157666 9 6 0 2.713897 2.023412 0.353177 10 1 0 2.013796 2.172829 1.153395 11 1 0 3.269168 1.106245 0.404082 12 6 0 3.261458 3.134001 -0.264552 13 1 0 4.065288 2.973938 -0.965923 14 6 0 2.511346 4.289359 -0.396086 15 1 0 1.802828 4.532935 0.372997 16 1 0 2.909229 5.132883 -0.927376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073693 0.000000 3 H 1.073365 1.809705 0.000000 4 C 1.383770 2.119218 2.135164 0.000000 5 H 2.114186 3.056453 2.449286 1.078743 0.000000 6 C 2.395190 2.669858 3.368498 1.383770 2.114186 7 H 2.669858 2.494719 3.727375 2.119218 3.056453 8 H 3.368498 3.727375 4.256307 2.135164 2.449286 9 C 3.186048 3.422536 4.065570 2.762198 3.252582 10 H 3.422536 3.314747 4.390548 3.229278 3.960932 11 H 4.065570 4.390548 4.919350 3.356837 3.629280 12 C 2.762198 3.229278 3.356837 2.720168 3.012288 13 H 3.252582 3.960932 3.629280 3.012288 2.907981 14 C 2.100944 2.395500 2.516782 2.762198 3.252582 15 H 2.395500 2.182641 2.942553 3.229278 3.960932 16 H 2.516782 2.942553 2.466548 3.356837 3.629280 6 7 8 9 10 6 C 0.000000 7 H 1.073693 0.000000 8 H 1.073365 1.809705 0.000000 9 C 2.100944 2.395500 2.516782 0.000000 10 H 2.395500 2.182641 2.942553 1.073693 0.000000 11 H 2.516782 2.942553 2.466548 1.073365 1.809705 12 C 2.762198 3.229278 3.356837 1.383770 2.119218 13 H 3.252582 3.960932 3.629280 2.114186 3.056453 14 C 3.186048 3.422536 4.065570 2.395190 2.669858 15 H 3.422536 3.314747 4.390548 2.669858 2.494719 16 H 4.065570 4.390548 4.919350 3.368498 3.727375 11 12 13 14 15 11 H 0.000000 12 C 2.135164 0.000000 13 H 2.449286 1.078743 0.000000 14 C 3.368498 1.383770 2.114186 0.000000 15 H 3.727375 2.119218 3.056453 1.073693 0.000000 16 H 4.256307 2.135164 2.449286 1.073365 1.809705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197595 1.050472 0.186020 2 1 0 1.247360 1.091320 1.257781 3 1 0 2.128153 1.233274 -0.316729 4 6 0 0.000000 1.360084 -0.434243 5 1 0 0.000000 1.453990 -1.508890 6 6 0 -1.197595 1.050472 0.186020 7 1 0 -1.247360 1.091320 1.257781 8 1 0 -2.128153 1.233274 -0.316729 9 6 0 -1.197595 -1.050472 0.186020 10 1 0 -1.247360 -1.091320 1.257781 11 1 0 -2.128153 -1.233274 -0.316729 12 6 0 0.000000 -1.360084 -0.434243 13 1 0 0.000000 -1.453990 -1.508890 14 6 0 1.197595 -1.050472 0.186020 15 1 0 1.247360 -1.091320 1.257781 16 1 0 2.128153 -1.233274 -0.316729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5560639 3.8842927 2.4541200 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.5105305115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.601287582 A.U. after 12 cycles Convg = 0.2584D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001729661 -0.001259661 -0.003532107 2 1 -0.001655988 -0.000163022 -0.001108856 3 1 -0.000710329 -0.000335682 -0.000925642 4 6 -0.004316828 0.000585614 0.002938021 5 1 -0.003908249 -0.000407576 -0.000176070 6 6 0.001690245 -0.000818717 -0.003677911 7 1 -0.001599720 -0.000792493 -0.000900714 8 1 -0.000704907 -0.000396342 -0.000905584 9 6 0.003615185 -0.000089890 -0.001994145 10 1 0.001216812 0.000273912 0.001562938 11 1 0.001021179 0.000257194 0.000604242 12 6 -0.002718504 0.001190777 0.004336093 13 1 0.000510543 0.001265482 0.003689096 14 6 0.003654600 -0.000530834 -0.001848341 15 1 0.001160544 0.000903383 0.001354795 16 1 0.001015757 0.000317854 0.000584184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004336093 RMS 0.001916322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006545511 RMS 0.001592188 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 --- 0.00593 0.01420 0.01715 0.02038 0.02612 Eigenvalues --- 0.04015 0.04184 0.05262 0.05358 0.06155 Eigenvalues --- 0.06190 0.06400 0.06581 0.06728 0.06998 Eigenvalues --- 0.07932 0.08190 0.08241 0.08247 0.08577 Eigenvalues --- 0.09715 0.09768 0.14587 0.14625 0.15849 Eigenvalues --- 0.16370 0.19053 0.31970 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34500 0.34598 0.38450 0.40444 0.40826 Eigenvalues --- 0.42225 0.551861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D15 D36 D17 1 0.21797 0.21797 0.21509 0.21509 0.21509 D34 D18 D37 D11 D32 1 0.21509 0.21222 0.21222 0.21008 0.21008 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00593 2 R2 0.00409 0.00000 0.00000 0.01420 3 R3 0.05341 0.00324 -0.00311 0.01715 4 R4 0.00000 0.00000 0.00000 0.02038 5 R5 -0.05341 -0.00324 0.00103 0.02612 6 R6 -0.00301 0.00000 0.00000 0.04015 7 R7 -0.00409 0.00000 0.00000 0.04184 8 R8 0.58137 0.00000 0.00000 0.05262 9 R9 -0.00301 0.00000 0.00000 0.05358 10 R10 -0.00409 0.00000 0.00186 0.06155 11 R11 -0.05341 0.00324 0.00000 0.06190 12 R12 0.00000 0.00000 0.00000 0.06400 13 R13 0.05341 -0.00324 0.00000 0.06581 14 R14 0.00301 0.00000 0.00000 0.06728 15 R15 0.00409 0.00000 0.00212 0.06998 16 R16 -0.58137 0.00000 0.00000 0.07932 17 A1 -0.02059 -0.00127 0.00000 0.08190 18 A2 -0.01445 0.00969 0.00000 0.08241 19 A3 -0.04195 -0.01155 0.00136 0.08247 20 A4 -0.00728 0.00524 0.00000 0.08577 21 A5 0.00000 0.00000 0.00000 0.09715 22 A6 0.00728 -0.00524 0.00194 0.09768 23 A7 0.01445 -0.00969 0.00000 0.14587 24 A8 0.04195 0.01155 0.00000 0.14625 25 A9 -0.10937 -0.00967 0.00000 0.15849 26 A10 0.02059 0.00127 -0.00209 0.16370 27 A11 -0.00209 0.01360 0.00000 0.19053 28 A12 -0.04122 -0.01019 0.00377 0.31970 29 A13 -0.00209 -0.01360 0.00000 0.34437 30 A14 -0.04122 0.01019 0.00000 0.34437 31 A15 -0.10937 0.00967 0.00000 0.34437 32 A16 0.02059 -0.00127 0.00049 0.34440 33 A17 0.01445 0.00969 0.00000 0.34441 34 A18 0.04195 -0.01155 0.00000 0.34441 35 A19 0.00728 0.00524 0.00000 0.34441 36 A20 0.00000 0.00000 0.00073 0.34500 37 A21 -0.00728 -0.00524 0.00000 0.34598 38 A22 -0.01445 -0.00969 0.00000 0.38450 39 A23 -0.04195 0.01155 0.00000 0.40444 40 A24 -0.02059 0.00127 0.00561 0.40826 41 A25 0.00209 -0.01360 0.00000 0.42225 42 A26 0.04122 0.01019 0.01217 0.55186 43 A27 0.10937 0.00967 0.000001000.00000 44 A28 0.10937 -0.00967 0.000001000.00000 45 A29 0.00209 0.01360 0.000001000.00000 46 A30 0.04122 -0.01019 0.000001000.00000 47 D1 -0.00627 -0.08976 0.000001000.00000 48 D2 -0.00452 -0.09102 0.000001000.00000 49 D3 0.16499 -0.08278 0.000001000.00000 50 D4 0.16674 -0.08403 0.000001000.00000 51 D5 -0.00452 -0.09102 0.000001000.00000 52 D6 0.16674 -0.08403 0.000001000.00000 53 D7 0.05812 -0.09823 0.000001000.00000 54 D8 -0.00627 -0.08976 0.000001000.00000 55 D9 0.16499 -0.08278 0.000001000.00000 56 D10 0.05637 -0.09697 0.000001000.00000 57 D11 -0.00488 0.21008 0.000001000.00000 58 D12 0.01056 0.20720 0.000001000.00000 59 D13 0.00000 0.20218 0.000001000.00000 60 D14 0.00000 0.21797 0.000001000.00000 61 D15 0.01544 0.21509 0.000001000.00000 62 D16 0.00488 0.21008 0.000001000.00000 63 D17 -0.01544 0.21509 0.000001000.00000 64 D18 0.00000 0.21222 0.000001000.00000 65 D19 -0.01056 0.20720 0.000001000.00000 66 D20 -0.05637 -0.09697 0.000001000.00000 67 D21 -0.05812 -0.09823 0.000001000.00000 68 D22 0.00627 -0.08976 0.000001000.00000 69 D23 0.00452 -0.09102 0.000001000.00000 70 D24 -0.16499 -0.08278 0.000001000.00000 71 D25 -0.16674 -0.08403 0.000001000.00000 72 D26 0.00452 -0.09102 0.000001000.00000 73 D27 -0.16674 -0.08403 0.000001000.00000 74 D28 0.00627 -0.08976 0.000001000.00000 75 D29 -0.16499 -0.08278 0.000001000.00000 76 D30 0.05637 -0.09697 0.000001000.00000 77 D31 0.05812 -0.09823 0.000001000.00000 78 D32 0.00488 0.21008 0.000001000.00000 79 D33 0.00000 0.21797 0.000001000.00000 80 D34 0.01544 0.21509 0.000001000.00000 81 D35 -0.01056 0.20720 0.000001000.00000 82 D36 -0.01544 0.21509 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 0.00000 0.20218 0.000001000.00000 85 D39 -0.00488 0.21008 0.000001000.00000 86 D40 0.01056 0.20720 0.000001000.00000 87 D41 -0.05812 -0.09823 0.000001000.00000 88 D42 -0.05637 -0.09697 0.000001000.00000 RFO step: Lambda0=5.928227807D-03 Lambda=-1.16156587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01664592 RMS(Int)= 0.00024271 Iteration 2 RMS(Cart)= 0.00026242 RMS(Int)= 0.00014333 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014333 ClnCor: largest displacement from symmetrization is 1.62D-03 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00041 0.00000 0.00162 0.00162 2.03060 R2 2.02837 0.00034 0.00000 0.00131 0.00131 2.02968 R3 2.61495 -0.00113 0.00000 0.00204 0.00195 2.61690 R4 2.03853 -0.00221 0.00000 -0.00084 -0.00084 2.03769 R5 2.61495 -0.00113 0.00000 0.00203 0.00195 2.61690 R6 2.02899 0.00041 0.00000 0.00162 0.00162 2.03060 R7 2.02837 0.00034 0.00000 0.00131 0.00131 2.02968 R8 3.97021 0.00655 0.00000 -0.01756 -0.01746 3.95275 R9 2.02899 0.00041 0.00000 0.00162 0.00162 2.03060 R10 2.02837 0.00034 0.00000 0.00131 0.00131 2.02968 R11 2.61495 -0.00113 0.00000 0.00204 0.00195 2.61690 R12 2.03853 -0.00221 0.00000 -0.00084 -0.00084 2.03769 R13 2.61495 -0.00113 0.00000 0.00203 0.00195 2.61690 R14 2.02899 0.00041 0.00000 0.00162 0.00162 2.03060 R15 2.02837 0.00034 0.00000 0.00131 0.00131 2.02968 R16 3.97021 0.00655 0.00000 -0.01756 -0.01746 3.95275 A1 2.00521 -0.00007 0.00000 -0.00772 -0.00811 1.99711 A2 2.07035 -0.00022 0.00000 -0.00516 -0.00549 2.06486 A3 2.09700 -0.00061 0.00000 -0.00867 -0.00898 2.08802 A4 2.05558 -0.00184 0.00000 -0.00044 -0.00056 2.05502 A5 2.09213 0.00373 0.00000 0.00194 0.00212 2.09425 A6 2.05558 -0.00184 0.00000 -0.00046 -0.00056 2.05502 A7 2.07035 -0.00022 0.00000 -0.00520 -0.00549 2.06486 A8 2.09700 -0.00061 0.00000 -0.00863 -0.00898 2.08802 A9 1.79645 0.00020 0.00000 0.01269 0.01259 1.80904 A10 2.00521 -0.00007 0.00000 -0.00771 -0.00811 1.99711 A11 1.60885 -0.00023 0.00000 0.01754 0.01770 1.62655 A12 1.74194 0.00188 0.00000 0.01363 0.01367 1.75560 A13 1.60885 -0.00023 0.00000 0.01748 0.01770 1.62655 A14 1.74194 0.00188 0.00000 0.01367 0.01367 1.75560 A15 1.79645 0.00020 0.00000 0.01272 0.01259 1.80904 A16 2.00521 -0.00007 0.00000 -0.00772 -0.00811 1.99711 A17 2.07035 -0.00022 0.00000 -0.00516 -0.00549 2.06486 A18 2.09700 -0.00061 0.00000 -0.00867 -0.00898 2.08802 A19 2.05558 -0.00184 0.00000 -0.00044 -0.00056 2.05502 A20 2.09213 0.00373 0.00000 0.00194 0.00212 2.09425 A21 2.05558 -0.00184 0.00000 -0.00046 -0.00056 2.05502 A22 2.07035 -0.00022 0.00000 -0.00520 -0.00549 2.06486 A23 2.09700 -0.00061 0.00000 -0.00863 -0.00898 2.08802 A24 2.00521 -0.00007 0.00000 -0.00771 -0.00811 1.99711 A25 1.60885 -0.00023 0.00000 0.01748 0.01770 1.62655 A26 1.74194 0.00188 0.00000 0.01367 0.01367 1.75560 A27 1.79645 0.00020 0.00000 0.01272 0.01259 1.80904 A28 1.79645 0.00020 0.00000 0.01269 0.01259 1.80904 A29 1.60885 -0.00023 0.00000 0.01754 0.01770 1.62655 A30 1.74194 0.00188 0.00000 0.01363 0.01367 1.75560 D1 2.99099 -0.00169 0.00000 -0.05545 -0.05537 2.93562 D2 -0.57836 -0.00203 0.00000 -0.05292 -0.05294 -0.63130 D3 0.36201 0.00027 0.00000 -0.00693 -0.00708 0.35493 D4 3.07585 -0.00006 0.00000 -0.00439 -0.00466 3.07119 D5 0.57836 0.00203 0.00000 0.05255 0.05294 0.63130 D6 -3.07585 0.00006 0.00000 0.00406 0.00466 -3.07119 D7 -1.16301 0.00226 0.00000 0.02594 0.02629 -1.13672 D8 -2.99099 0.00169 0.00000 0.05509 0.05537 -2.93562 D9 -0.36201 -0.00027 0.00000 0.00660 0.00708 -0.35493 D10 1.55083 0.00193 0.00000 0.02848 0.02872 1.57955 D11 2.09508 -0.00026 0.00000 0.00230 0.00198 2.09706 D12 -2.16837 -0.00015 0.00000 -0.00020 -0.00051 -2.16888 D13 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 D15 2.01974 0.00011 0.00000 -0.00206 -0.00249 2.01725 D16 -2.09508 0.00026 0.00000 -0.00146 -0.00198 -2.09706 D17 -2.01974 -0.00011 0.00000 0.00292 0.00249 -2.01725 D18 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 D19 2.16837 0.00015 0.00000 0.00103 0.00051 2.16888 D20 -1.55083 -0.00193 0.00000 -0.02887 -0.02872 -1.57955 D21 1.16301 -0.00226 0.00000 -0.02633 -0.02629 1.13672 D22 2.99099 -0.00169 0.00000 -0.05545 -0.05537 2.93562 D23 -0.57836 -0.00203 0.00000 -0.05292 -0.05294 -0.63130 D24 0.36201 0.00027 0.00000 -0.00693 -0.00708 0.35493 D25 3.07585 -0.00006 0.00000 -0.00439 -0.00466 3.07119 D26 0.57836 0.00203 0.00000 0.05255 0.05294 0.63130 D27 -3.07585 0.00006 0.00000 0.00406 0.00466 -3.07119 D28 -2.99099 0.00169 0.00000 0.05509 0.05537 -2.93562 D29 -0.36201 -0.00027 0.00000 0.00660 0.00708 -0.35493 D30 -1.55083 -0.00193 0.00000 -0.02887 -0.02872 -1.57955 D31 1.16301 -0.00226 0.00000 -0.02633 -0.02629 1.13672 D32 2.09508 -0.00026 0.00000 0.00230 0.00198 2.09706 D33 0.00000 0.00000 0.00000 0.00044 0.00000 0.00000 D34 -2.01974 -0.00011 0.00000 0.00292 0.00249 -2.01725 D35 -2.16837 -0.00015 0.00000 -0.00020 -0.00051 -2.16888 D36 2.01974 0.00011 0.00000 -0.00206 -0.00249 2.01725 D37 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D39 -2.09508 0.00026 0.00000 -0.00146 -0.00198 -2.09706 D40 2.16837 0.00015 0.00000 0.00103 0.00051 2.16888 D41 -1.16301 0.00226 0.00000 0.02594 0.02629 -1.13672 D42 1.55083 0.00193 0.00000 0.02848 0.02872 1.57955 Item Value Threshold Converged? Maximum Force 0.006546 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.077223 0.001800 NO RMS Displacement 0.016746 0.001200 NO Predicted change in Energy=-5.985251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994924 3.716061 -1.725138 2 1 0 0.213038 3.941027 -1.023214 3 1 0 1.121529 4.449824 -2.499199 4 6 0 1.277819 2.386423 -1.989159 5 1 0 1.919443 2.166588 -2.827442 6 6 0 1.197751 1.447033 -0.974856 7 1 0 0.425907 1.559662 -0.235786 8 1 0 1.480905 0.429477 -1.169822 9 6 0 2.711861 2.020310 0.349553 10 1 0 2.026712 2.165764 1.164456 11 1 0 3.280746 1.110939 0.404519 12 6 0 3.265060 3.138838 -0.250897 13 1 0 4.089935 2.988388 -0.928888 14 6 0 2.509034 4.289338 -0.400730 15 1 0 1.813843 4.547129 0.377028 16 1 0 2.921370 5.131285 -0.924858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074548 0.000000 3 H 1.074061 1.806311 0.000000 4 C 1.384802 2.117452 2.131242 0.000000 5 H 2.114397 3.052161 2.440814 1.078298 0.000000 6 C 2.398448 2.681792 3.368410 1.384802 2.114397 7 H 2.681792 2.517192 3.736303 2.117452 3.052161 8 H 3.368410 3.736303 4.249656 2.131242 2.440814 9 C 3.182418 3.437697 4.067810 2.767686 3.277593 10 H 3.437697 3.350652 4.411196 3.248818 3.993338 11 H 4.067810 4.411196 4.923611 3.371686 3.662391 12 C 2.767686 3.248818 3.371686 2.745325 3.065051 13 H 3.277593 3.993338 3.662391 3.065051 2.998483 14 C 2.091705 2.404247 2.520813 2.767686 3.277593 15 H 2.404247 2.211473 2.959974 3.248818 3.993338 16 H 2.520813 2.959974 2.486437 3.371686 3.662391 6 7 8 9 10 6 C 0.000000 7 H 1.074548 0.000000 8 H 1.074061 1.806311 0.000000 9 C 2.091705 2.404247 2.520813 0.000000 10 H 2.404247 2.211473 2.959974 1.074548 0.000000 11 H 2.520813 2.959974 2.486437 1.074061 1.806311 12 C 2.767686 3.248818 3.371686 1.384802 2.117452 13 H 3.277593 3.993338 3.662391 2.114397 3.052161 14 C 3.182418 3.437697 4.067810 2.398448 2.681792 15 H 3.437697 3.350652 4.411196 2.681792 2.517192 16 H 4.067810 4.411196 4.923611 3.368410 3.736303 11 12 13 14 15 11 H 0.000000 12 C 2.131242 0.000000 13 H 2.440814 1.078298 0.000000 14 C 3.368410 1.384802 2.114397 0.000000 15 H 3.736303 2.117452 3.052161 1.074548 0.000000 16 H 4.249656 2.131242 2.440814 1.074061 1.806311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199224 1.045852 0.183378 2 1 0 1.258596 1.105737 1.254612 3 1 0 2.124828 1.243218 -0.324471 4 6 0 0.000000 1.372663 -0.427140 5 1 0 0.000000 1.499241 -1.497982 6 6 0 -1.199224 1.045852 0.183378 7 1 0 -1.258596 1.105737 1.254612 8 1 0 -2.124828 1.243218 -0.324471 9 6 0 -1.199224 -1.045852 0.183378 10 1 0 -1.258596 -1.105737 1.254612 11 1 0 -2.124828 -1.243218 -0.324471 12 6 0 0.000000 -1.372663 -0.427140 13 1 0 0.000000 -1.499241 -1.497982 14 6 0 1.199224 -1.045852 0.183378 15 1 0 1.258596 -1.105737 1.254612 16 1 0 2.124828 -1.243218 -0.324471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5571974 3.8669060 2.4410759 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.2170166939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.601999707 A.U. after 10 cycles Convg = 0.1733D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185409 -0.001145297 -0.004563058 2 1 0.000212135 0.000287910 0.000451885 3 1 -0.000167839 -0.000095870 -0.000395203 4 6 -0.001291477 0.000921331 0.003135452 5 1 -0.002315945 -0.000062569 0.000436857 6 6 -0.001110287 -0.001985690 -0.004285172 7 1 0.000231259 0.000073960 0.000522630 8 1 -0.000159869 -0.000185032 -0.000365721 9 6 0.004769175 0.000240411 0.000857659 10 1 -0.000519510 -0.000210299 -0.000134077 11 1 0.000416325 0.000033129 0.000138283 12 6 -0.003177774 0.000207135 0.001485487 13 1 -0.000264557 0.000714135 0.002231229 14 6 0.004694052 0.001080805 0.000579772 15 1 -0.000538635 0.000003651 -0.000204822 16 1 0.000408355 0.000122290 0.000108800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004769175 RMS 0.001658743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003997598 RMS 0.001103500 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 --- 0.00590 0.01393 0.01570 0.02032 0.02795 Eigenvalues --- 0.03993 0.04238 0.05329 0.05342 0.06106 Eigenvalues --- 0.06152 0.06472 0.06668 0.06793 0.07176 Eigenvalues --- 0.07915 0.08189 0.08235 0.08359 0.08569 Eigenvalues --- 0.09858 0.09919 0.14607 0.14648 0.16026 Eigenvalues --- 0.16404 0.19151 0.31719 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34598 0.38471 0.40435 0.40484 Eigenvalues --- 0.42183 0.539441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D33 D14 D36 D15 D34 1 0.21777 0.21777 0.21482 0.21482 0.21482 D17 D37 D18 D32 D11 1 0.21482 0.21187 0.21187 0.21031 0.21031 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00590 2 R2 0.00409 0.00000 0.00000 0.01393 3 R3 0.05323 0.00316 -0.00146 0.01570 4 R4 0.00000 0.00000 0.00000 0.02032 5 R5 -0.05323 -0.00316 -0.00007 0.02795 6 R6 -0.00301 0.00000 0.00000 0.03993 7 R7 -0.00409 0.00000 0.00000 0.04238 8 R8 0.58207 0.00000 0.00000 0.05329 9 R9 -0.00301 0.00000 0.00000 0.05342 10 R10 -0.00409 0.00000 -0.00011 0.06106 11 R11 -0.05323 0.00316 0.00000 0.06152 12 R12 0.00000 0.00000 0.00000 0.06472 13 R13 0.05323 -0.00316 0.00000 0.06668 14 R14 0.00301 0.00000 0.00000 0.06793 15 R15 0.00409 0.00000 0.00030 0.07176 16 R16 -0.58207 0.00000 0.00000 0.07915 17 A1 -0.02254 -0.00128 0.00000 0.08189 18 A2 -0.01731 0.00927 0.00000 0.08235 19 A3 -0.04482 -0.01124 -0.00068 0.08359 20 A4 -0.00694 0.00520 0.00000 0.08569 21 A5 0.00000 0.00000 0.00000 0.09858 22 A6 0.00694 -0.00520 -0.00016 0.09919 23 A7 0.01731 -0.00927 0.00000 0.14607 24 A8 0.04482 0.01124 0.00000 0.14648 25 A9 -0.10951 -0.00938 0.00000 0.16026 26 A10 0.02254 0.00128 -0.00042 0.16404 27 A11 -0.00195 0.01339 0.00000 0.19151 28 A12 -0.04230 -0.00994 0.00337 0.31719 29 A13 -0.00195 -0.01339 0.00000 0.34437 30 A14 -0.04230 0.00994 0.00000 0.34437 31 A15 -0.10951 0.00938 0.00000 0.34437 32 A16 0.02254 -0.00128 0.00025 0.34438 33 A17 0.01731 0.00927 0.00000 0.34441 34 A18 0.04482 -0.01124 0.00000 0.34441 35 A19 0.00694 0.00520 0.00000 0.34441 36 A20 0.00000 0.00000 0.00034 0.34497 37 A21 -0.00694 -0.00520 0.00000 0.34598 38 A22 -0.01731 -0.00927 0.00000 0.38471 39 A23 -0.04482 0.01124 0.00487 0.40435 40 A24 -0.02254 0.00128 0.00000 0.40484 41 A25 0.00195 -0.01339 0.00000 0.42183 42 A26 0.04230 0.00994 -0.00831 0.53944 43 A27 0.10951 0.00938 0.000001000.00000 44 A28 0.10951 -0.00938 0.000001000.00000 45 A29 0.00195 0.01339 0.000001000.00000 46 A30 0.04230 -0.00994 0.000001000.00000 47 D1 -0.00591 -0.08968 0.000001000.00000 48 D2 -0.00426 -0.09092 0.000001000.00000 49 D3 0.16382 -0.08311 0.000001000.00000 50 D4 0.16548 -0.08435 0.000001000.00000 51 D5 -0.00426 -0.09092 0.000001000.00000 52 D6 0.16548 -0.08435 0.000001000.00000 53 D7 0.05737 -0.09796 0.000001000.00000 54 D8 -0.00591 -0.08968 0.000001000.00000 55 D9 0.16382 -0.08311 0.000001000.00000 56 D10 0.05572 -0.09672 0.000001000.00000 57 D11 -0.00496 0.21031 0.000001000.00000 58 D12 0.01136 0.20736 0.000001000.00000 59 D13 0.00000 0.20285 0.000001000.00000 60 D14 0.00000 0.21777 0.000001000.00000 61 D15 0.01632 0.21482 0.000001000.00000 62 D16 0.00496 0.21031 0.000001000.00000 63 D17 -0.01632 0.21482 0.000001000.00000 64 D18 0.00000 0.21187 0.000001000.00000 65 D19 -0.01136 0.20736 0.000001000.00000 66 D20 -0.05572 -0.09672 0.000001000.00000 67 D21 -0.05737 -0.09796 0.000001000.00000 68 D22 0.00591 -0.08968 0.000001000.00000 69 D23 0.00426 -0.09092 0.000001000.00000 70 D24 -0.16382 -0.08311 0.000001000.00000 71 D25 -0.16548 -0.08435 0.000001000.00000 72 D26 0.00426 -0.09092 0.000001000.00000 73 D27 -0.16548 -0.08435 0.000001000.00000 74 D28 0.00591 -0.08968 0.000001000.00000 75 D29 -0.16382 -0.08311 0.000001000.00000 76 D30 0.05572 -0.09672 0.000001000.00000 77 D31 0.05737 -0.09796 0.000001000.00000 78 D32 0.00496 0.21031 0.000001000.00000 79 D33 0.00000 0.21777 0.000001000.00000 80 D34 0.01632 0.21482 0.000001000.00000 81 D35 -0.01136 0.20736 0.000001000.00000 82 D36 -0.01632 0.21482 0.000001000.00000 83 D37 0.00000 0.21187 0.000001000.00000 84 D38 0.00000 0.20285 0.000001000.00000 85 D39 -0.00496 0.21031 0.000001000.00000 86 D40 0.01136 0.20736 0.000001000.00000 87 D41 -0.05737 -0.09796 0.000001000.00000 88 D42 -0.05572 -0.09672 0.000001000.00000 RFO step: Lambda0=5.903726534D-03 Lambda=-3.63811132D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01209910 RMS(Int)= 0.00011662 Iteration 2 RMS(Cart)= 0.00011216 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002437 ClnCor: largest displacement from symmetrization is 2.61D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 0.00020 0.00000 0.00105 0.00105 2.03165 R2 2.02968 0.00020 0.00000 0.00092 0.00092 2.03060 R3 2.61690 -0.00060 0.00000 0.00146 0.00131 2.61821 R4 2.03769 -0.00170 0.00000 -0.00212 -0.00212 2.03557 R5 2.61690 -0.00060 0.00000 0.00144 0.00131 2.61821 R6 2.03060 0.00020 0.00000 0.00105 0.00105 2.03165 R7 2.02968 0.00020 0.00000 0.00092 0.00092 2.03060 R8 3.95275 0.00400 0.00000 -0.00963 -0.00947 3.94328 R9 2.03060 0.00020 0.00000 0.00105 0.00105 2.03165 R10 2.02968 0.00020 0.00000 0.00092 0.00092 2.03060 R11 2.61690 -0.00060 0.00000 0.00146 0.00131 2.61821 R12 2.03769 -0.00170 0.00000 -0.00212 -0.00212 2.03557 R13 2.61690 -0.00060 0.00000 0.00144 0.00131 2.61821 R14 2.03060 0.00020 0.00000 0.00105 0.00105 2.03165 R15 2.02968 0.00020 0.00000 0.00092 0.00092 2.03060 R16 3.95275 0.00400 0.00000 -0.00963 -0.00947 3.94328 A1 1.99711 0.00005 0.00000 -0.00208 -0.00208 1.99503 A2 2.06486 0.00027 0.00000 0.00119 0.00122 2.06608 A3 2.08802 -0.00025 0.00000 -0.00248 -0.00253 2.08549 A4 2.05502 -0.00166 0.00000 -0.00244 -0.00270 2.05232 A5 2.09425 0.00346 0.00000 0.01030 0.01064 2.10489 A6 2.05502 -0.00166 0.00000 -0.00248 -0.00270 2.05232 A7 2.06486 0.00027 0.00000 0.00113 0.00122 2.06608 A8 2.08802 -0.00025 0.00000 -0.00241 -0.00253 2.08549 A9 1.80904 -0.00013 0.00000 0.00427 0.00421 1.81325 A10 1.99711 0.00005 0.00000 -0.00207 -0.00208 1.99503 A11 1.62655 -0.00123 0.00000 -0.00479 -0.00458 1.62198 A12 1.75560 0.00121 0.00000 0.00641 0.00631 1.76191 A13 1.62655 -0.00123 0.00000 -0.00488 -0.00458 1.62198 A14 1.75560 0.00121 0.00000 0.00648 0.00631 1.76191 A15 1.80904 -0.00013 0.00000 0.00433 0.00421 1.81325 A16 1.99711 0.00005 0.00000 -0.00208 -0.00208 1.99503 A17 2.06486 0.00027 0.00000 0.00119 0.00122 2.06608 A18 2.08802 -0.00025 0.00000 -0.00248 -0.00253 2.08549 A19 2.05502 -0.00166 0.00000 -0.00244 -0.00270 2.05232 A20 2.09425 0.00346 0.00000 0.01030 0.01064 2.10489 A21 2.05502 -0.00166 0.00000 -0.00248 -0.00270 2.05232 A22 2.06486 0.00027 0.00000 0.00113 0.00122 2.06608 A23 2.08802 -0.00025 0.00000 -0.00241 -0.00253 2.08549 A24 1.99711 0.00005 0.00000 -0.00207 -0.00208 1.99503 A25 1.62655 -0.00123 0.00000 -0.00488 -0.00458 1.62198 A26 1.75560 0.00121 0.00000 0.00648 0.00631 1.76191 A27 1.80904 -0.00013 0.00000 0.00433 0.00421 1.81325 A28 1.80904 -0.00013 0.00000 0.00427 0.00421 1.81325 A29 1.62655 -0.00123 0.00000 -0.00479 -0.00458 1.62198 A30 1.75560 0.00121 0.00000 0.00641 0.00631 1.76191 D1 2.93562 -0.00007 0.00000 -0.02480 -0.02485 2.91077 D2 -0.63130 -0.00015 0.00000 -0.01173 -0.01192 -0.64322 D3 0.35493 -0.00022 0.00000 -0.01767 -0.01774 0.33719 D4 3.07119 -0.00030 0.00000 -0.00461 -0.00482 3.06638 D5 0.63130 0.00015 0.00000 0.01114 0.01192 0.64322 D6 -3.07119 0.00030 0.00000 0.00406 0.00482 -3.06638 D7 -1.13672 0.00159 0.00000 0.01389 0.01442 -1.12230 D8 -2.93562 0.00007 0.00000 0.02422 0.02485 -2.91077 D9 -0.35493 0.00022 0.00000 0.01714 0.01774 -0.33719 D10 1.57955 0.00152 0.00000 0.02697 0.02734 1.60689 D11 2.09706 -0.00013 0.00000 0.00126 0.00070 2.09776 D12 -2.16888 -0.00018 0.00000 -0.00103 -0.00157 -2.17044 D13 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 D15 2.01725 -0.00005 0.00000 -0.00160 -0.00227 2.01498 D16 -2.09706 0.00013 0.00000 0.00009 -0.00070 -2.09776 D17 -2.01725 0.00005 0.00000 0.00298 0.00227 -2.01498 D18 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 D19 2.16888 0.00018 0.00000 0.00237 0.00157 2.17044 D20 -1.57955 -0.00152 0.00000 -0.02759 -0.02734 -1.60689 D21 1.13672 -0.00159 0.00000 -0.01452 -0.01442 1.12230 D22 2.93562 -0.00007 0.00000 -0.02480 -0.02485 2.91077 D23 -0.63130 -0.00015 0.00000 -0.01173 -0.01192 -0.64322 D24 0.35493 -0.00022 0.00000 -0.01767 -0.01774 0.33719 D25 3.07119 -0.00030 0.00000 -0.00461 -0.00482 3.06638 D26 0.63130 0.00015 0.00000 0.01114 0.01192 0.64322 D27 -3.07119 0.00030 0.00000 0.00406 0.00482 -3.06638 D28 -2.93562 0.00007 0.00000 0.02422 0.02485 -2.91077 D29 -0.35493 0.00022 0.00000 0.01714 0.01774 -0.33719 D30 -1.57955 -0.00152 0.00000 -0.02759 -0.02734 -1.60689 D31 1.13672 -0.00159 0.00000 -0.01452 -0.01442 1.12230 D32 2.09706 -0.00013 0.00000 0.00126 0.00070 2.09776 D33 0.00000 0.00000 0.00000 0.00070 0.00000 0.00000 D34 -2.01725 0.00005 0.00000 0.00298 0.00227 -2.01498 D35 -2.16888 -0.00018 0.00000 -0.00103 -0.00157 -2.17044 D36 2.01725 -0.00005 0.00000 -0.00160 -0.00227 2.01498 D37 0.00000 0.00000 0.00000 0.00068 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00065 0.00000 0.00000 D39 -2.09706 0.00013 0.00000 0.00009 -0.00070 -2.09776 D40 2.16888 0.00018 0.00000 0.00237 0.00157 2.17044 D41 -1.13672 0.00159 0.00000 0.01389 0.01442 -1.12230 D42 1.57955 0.00152 0.00000 0.02697 0.02734 1.60689 Item Value Threshold Converged? Maximum Force 0.003998 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.057294 0.001800 NO RMS Displacement 0.012215 0.001200 NO Predicted change in Energy=-1.837701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997793 3.720428 -1.726351 2 1 0 0.218467 3.955749 -1.024125 3 1 0 1.123724 4.447553 -2.507428 4 6 0 1.269944 2.386893 -1.985607 5 1 0 1.889124 2.160557 -2.837485 6 6 0 1.201342 1.443324 -0.973398 7 1 0 0.433662 1.548362 -0.228093 8 1 0 1.483141 0.426752 -1.177900 9 6 0 2.711824 2.015227 0.347837 10 1 0 2.023771 2.150414 1.162794 11 1 0 3.289125 1.110540 0.401814 12 6 0 3.261995 3.141130 -0.243138 13 1 0 4.102988 2.998778 -0.900993 14 6 0 2.508275 4.292332 -0.405115 15 1 0 1.808576 4.557801 0.366761 16 1 0 2.929708 5.131340 -0.927713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075103 0.000000 3 H 1.074546 1.805976 0.000000 4 C 1.385495 2.119283 2.130726 0.000000 5 H 2.112413 3.049931 2.434157 1.077176 0.000000 6 C 2.406985 2.698313 3.374117 1.385495 2.112413 7 H 2.698313 2.544698 3.751914 2.119283 3.049931 8 H 3.374117 3.751914 4.250136 2.130726 2.434157 9 C 3.185572 3.444522 4.073181 2.768053 3.293058 10 H 3.444522 3.361691 4.422381 3.246014 4.002557 11 H 4.073181 4.422381 4.928316 3.377269 3.681792 12 C 2.768053 3.246014 3.377269 2.751970 3.094662 13 H 3.293058 4.002557 3.681792 3.094662 3.058400 14 C 2.086694 2.395763 2.522061 2.768053 3.293058 15 H 2.395763 2.196697 2.956711 3.246014 4.002557 16 H 2.522061 2.956711 2.494923 3.377269 3.681792 6 7 8 9 10 6 C 0.000000 7 H 1.075103 0.000000 8 H 1.074546 1.805976 0.000000 9 C 2.086694 2.395763 2.522061 0.000000 10 H 2.395763 2.196697 2.956711 1.075103 0.000000 11 H 2.522061 2.956711 2.494923 1.074546 1.805976 12 C 2.768053 3.246014 3.377269 1.385495 2.119283 13 H 3.293058 4.002557 3.681792 2.112413 3.049931 14 C 3.185572 3.444522 4.073181 2.406985 2.698313 15 H 3.444522 3.361691 4.422381 2.698313 2.544698 16 H 4.073181 4.422381 4.928316 3.374117 3.751914 11 12 13 14 15 11 H 0.000000 12 C 2.130726 0.000000 13 H 2.434157 1.077176 0.000000 14 C 3.374117 1.385495 2.112413 0.000000 15 H 3.751914 2.119283 3.049931 1.075103 0.000000 16 H 4.250136 2.130726 2.434157 1.074546 1.805976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203492 1.043347 0.180587 2 1 0 1.272349 1.098349 1.252071 3 1 0 2.125068 1.247461 -0.332916 4 6 0 0.000000 1.375985 -0.419875 5 1 0 0.000000 1.529200 -1.486099 6 6 0 -1.203492 1.043347 0.180587 7 1 0 -1.272349 1.098349 1.252071 8 1 0 -2.125068 1.247461 -0.332916 9 6 0 -1.203492 -1.043347 0.180587 10 1 0 -1.272349 -1.098349 1.252071 11 1 0 -2.125068 -1.247461 -0.332916 12 6 0 0.000000 -1.375985 -0.419875 13 1 0 0.000000 -1.529200 -1.486099 14 6 0 1.203492 -1.043347 0.180587 15 1 0 1.272349 -1.098349 1.252071 16 1 0 2.125068 -1.247461 -0.332916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5422143 3.8711451 2.4320955 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 230.0583020660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602245794 A.U. after 9 cycles Convg = 0.7455D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002201492 -0.002025608 -0.003682081 2 1 0.000551237 0.000041826 0.000263063 3 1 -0.000146622 -0.000359245 -0.000180228 4 6 -0.001626412 0.000529548 0.002041153 5 1 -0.000849459 0.000022141 0.000296598 6 6 -0.002299302 -0.000931404 -0.004043893 7 1 0.000536127 0.000210861 0.000207169 8 1 -0.000192470 0.000153665 -0.000349828 9 6 0.004186705 0.001524350 0.001629489 10 1 -0.000299281 -0.000105444 -0.000523571 11 1 0.000268932 0.000328362 0.000053766 12 6 -0.002003160 0.000386903 0.001711608 13 1 -0.000239927 0.000252924 0.000829763 14 6 0.004284515 0.000430146 0.001991301 15 1 -0.000284171 -0.000274479 -0.000467677 16 1 0.000314781 -0.000184547 0.000223366 ------------------------------------------------------------------- Cartesian Forces: Max 0.004284515 RMS 0.001500451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004302188 RMS 0.000869620 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01383 0.01565 0.02016 0.03004 Eigenvalues --- 0.03986 0.04204 0.05322 0.05337 0.06108 Eigenvalues --- 0.06158 0.06470 0.06696 0.06792 0.07167 Eigenvalues --- 0.07894 0.08200 0.08258 0.08388 0.08611 Eigenvalues --- 0.09903 0.09997 0.14705 0.14743 0.16080 Eigenvalues --- 0.16666 0.19249 0.31346 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34443 Eigenvalues --- 0.34509 0.34598 0.38469 0.40118 0.40526 Eigenvalues --- 0.42175 0.523861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D15 1 0.21763 0.21763 0.21463 0.21463 0.21463 D36 D18 D37 D11 D32 1 0.21463 0.21163 0.21163 0.21029 0.21029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01383 3 R3 0.05310 0.00310 -0.00156 0.01565 4 R4 0.00000 0.00000 0.00000 0.02016 5 R5 -0.05310 -0.00310 -0.00031 0.03004 6 R6 -0.00301 0.00000 0.00000 0.03986 7 R7 -0.00409 0.00000 0.00000 0.04204 8 R8 0.58273 0.00000 0.00000 0.05322 9 R9 -0.00301 0.00000 0.00000 0.05337 10 R10 -0.00409 0.00000 0.00038 0.06108 11 R11 -0.05310 0.00310 0.00000 0.06158 12 R12 0.00000 0.00000 0.00000 0.06470 13 R13 0.05310 -0.00310 0.00000 0.06696 14 R14 0.00301 0.00000 0.00000 0.06792 15 R15 0.00409 0.00000 -0.00008 0.07167 16 R16 -0.58273 0.00000 0.00000 0.07894 17 A1 -0.02266 -0.00125 0.00000 0.08200 18 A2 -0.01740 0.00926 0.00000 0.08258 19 A3 -0.04569 -0.01110 -0.00040 0.08388 20 A4 -0.00667 0.00501 0.00000 0.08611 21 A5 0.00000 0.00000 0.00000 0.09903 22 A6 0.00667 -0.00501 0.00074 0.09997 23 A7 0.01740 -0.00926 0.00000 0.14705 24 A8 0.04569 0.01110 0.00000 0.14743 25 A9 -0.10962 -0.00906 0.00000 0.16080 26 A10 0.02266 0.00125 -0.00251 0.16666 27 A11 -0.00127 0.01336 0.00000 0.19249 28 A12 -0.04295 -0.00991 0.00243 0.31346 29 A13 -0.00127 -0.01336 0.00000 0.34437 30 A14 -0.04295 0.00991 0.00000 0.34437 31 A15 -0.10962 0.00906 0.00000 0.34437 32 A16 0.02266 -0.00125 0.00000 0.34441 33 A17 0.01740 0.00926 0.00000 0.34441 34 A18 0.04569 -0.01110 0.00000 0.34441 35 A19 0.00667 0.00501 -0.00021 0.34443 36 A20 0.00000 0.00000 -0.00039 0.34509 37 A21 -0.00667 -0.00501 0.00000 0.34598 38 A22 -0.01740 -0.00926 0.00000 0.38469 39 A23 -0.04569 0.01110 -0.00172 0.40118 40 A24 -0.02266 0.00125 0.00000 0.40526 41 A25 0.00127 -0.01336 0.00000 0.42175 42 A26 0.04295 0.00991 -0.00691 0.52386 43 A27 0.10962 0.00906 0.000001000.00000 44 A28 0.10962 -0.00906 0.000001000.00000 45 A29 0.00127 0.01336 0.000001000.00000 46 A30 0.04295 -0.00991 0.000001000.00000 47 D1 -0.00616 -0.08973 0.000001000.00000 48 D2 -0.00464 -0.09087 0.000001000.00000 49 D3 0.16336 -0.08357 0.000001000.00000 50 D4 0.16488 -0.08471 0.000001000.00000 51 D5 -0.00464 -0.09087 0.000001000.00000 52 D6 0.16488 -0.08471 0.000001000.00000 53 D7 0.05634 -0.09805 0.000001000.00000 54 D8 -0.00616 -0.08973 0.000001000.00000 55 D9 0.16336 -0.08357 0.000001000.00000 56 D10 0.05482 -0.09690 0.000001000.00000 57 D11 -0.00440 0.21029 0.000001000.00000 58 D12 0.01222 0.20729 0.000001000.00000 59 D13 0.00000 0.20294 0.000001000.00000 60 D14 0.00000 0.21763 0.000001000.00000 61 D15 0.01663 0.21463 0.000001000.00000 62 D16 0.00440 0.21029 0.000001000.00000 63 D17 -0.01663 0.21463 0.000001000.00000 64 D18 0.00000 0.21163 0.000001000.00000 65 D19 -0.01222 0.20729 0.000001000.00000 66 D20 -0.05482 -0.09691 0.000001000.00000 67 D21 -0.05634 -0.09805 0.000001000.00000 68 D22 0.00616 -0.08973 0.000001000.00000 69 D23 0.00464 -0.09087 0.000001000.00000 70 D24 -0.16336 -0.08357 0.000001000.00000 71 D25 -0.16488 -0.08471 0.000001000.00000 72 D26 0.00464 -0.09087 0.000001000.00000 73 D27 -0.16488 -0.08471 0.000001000.00000 74 D28 0.00616 -0.08973 0.000001000.00000 75 D29 -0.16336 -0.08357 0.000001000.00000 76 D30 0.05482 -0.09691 0.000001000.00000 77 D31 0.05634 -0.09805 0.000001000.00000 78 D32 0.00440 0.21029 0.000001000.00000 79 D33 0.00000 0.21763 0.000001000.00000 80 D34 0.01663 0.21463 0.000001000.00000 81 D35 -0.01222 0.20729 0.000001000.00000 82 D36 -0.01663 0.21463 0.000001000.00000 83 D37 0.00000 0.21163 0.000001000.00000 84 D38 0.00000 0.20294 0.000001000.00000 85 D39 -0.00440 0.21029 0.000001000.00000 86 D40 0.01222 0.20729 0.000001000.00000 87 D41 -0.05634 -0.09805 0.000001000.00000 88 D42 -0.05482 -0.09690 0.000001000.00000 RFO step: Lambda0=5.905232965D-03 Lambda=-3.20877066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01333937 RMS(Int)= 0.00011530 Iteration 2 RMS(Cart)= 0.00011247 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001327 ClnCor: largest displacement from symmetrization is 1.26D-02 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 -0.00022 0.00000 -0.00077 -0.00077 2.03088 R2 2.03060 -0.00013 0.00000 -0.00049 -0.00049 2.03011 R3 2.61821 -0.00154 0.00000 -0.00284 -0.00215 2.61606 R4 2.03557 -0.00073 0.00000 0.00125 0.00125 2.03682 R5 2.61821 -0.00154 0.00000 -0.00275 -0.00215 2.61606 R6 2.03165 -0.00022 0.00000 -0.00077 -0.00077 2.03088 R7 2.03060 -0.00013 0.00000 -0.00049 -0.00049 2.03011 R8 3.94328 0.00430 0.00000 0.01901 0.01825 3.96153 R9 2.03165 -0.00022 0.00000 -0.00077 -0.00077 2.03088 R10 2.03060 -0.00013 0.00000 -0.00049 -0.00049 2.03011 R11 2.61821 -0.00154 0.00000 -0.00284 -0.00215 2.61606 R12 2.03557 -0.00073 0.00000 0.00125 0.00125 2.03682 R13 2.61821 -0.00154 0.00000 -0.00275 -0.00215 2.61606 R14 2.03165 -0.00022 0.00000 -0.00077 -0.00077 2.03088 R15 2.03060 -0.00013 0.00000 -0.00049 -0.00049 2.03011 R16 3.94328 0.00430 0.00000 0.01901 0.01825 3.96153 A1 1.99503 0.00015 0.00000 -0.00072 -0.00072 1.99431 A2 2.06608 0.00016 0.00000 0.00252 0.00241 2.06849 A3 2.08549 -0.00028 0.00000 -0.00396 -0.00382 2.08166 A4 2.05232 -0.00065 0.00000 0.00320 0.00429 2.05662 A5 2.10489 0.00128 0.00000 -0.00045 -0.00247 2.10242 A6 2.05232 -0.00065 0.00000 0.00335 0.00429 2.05662 A7 2.06608 0.00016 0.00000 0.00281 0.00241 2.06849 A8 2.08549 -0.00028 0.00000 -0.00430 -0.00382 2.08166 A9 1.81325 0.00016 0.00000 0.00547 0.00541 1.81866 A10 1.99503 0.00015 0.00000 -0.00076 -0.00072 1.99431 A11 1.62198 -0.00095 0.00000 -0.00427 -0.00521 1.61677 A12 1.76191 0.00073 0.00000 0.00282 0.00352 1.76543 A13 1.62198 -0.00095 0.00000 -0.00385 -0.00521 1.61677 A14 1.76191 0.00073 0.00000 0.00251 0.00352 1.76543 A15 1.81325 0.00016 0.00000 0.00519 0.00541 1.81866 A16 1.99503 0.00015 0.00000 -0.00072 -0.00072 1.99431 A17 2.06608 0.00016 0.00000 0.00252 0.00241 2.06849 A18 2.08549 -0.00028 0.00000 -0.00396 -0.00382 2.08166 A19 2.05232 -0.00065 0.00000 0.00320 0.00429 2.05662 A20 2.10489 0.00128 0.00000 -0.00045 -0.00247 2.10242 A21 2.05232 -0.00065 0.00000 0.00335 0.00429 2.05662 A22 2.06608 0.00016 0.00000 0.00281 0.00241 2.06849 A23 2.08549 -0.00028 0.00000 -0.00430 -0.00382 2.08166 A24 1.99503 0.00015 0.00000 -0.00076 -0.00072 1.99431 A25 1.62198 -0.00095 0.00000 -0.00385 -0.00521 1.61677 A26 1.76191 0.00073 0.00000 0.00251 0.00352 1.76543 A27 1.81325 0.00016 0.00000 0.00519 0.00541 1.81866 A28 1.81325 0.00016 0.00000 0.00547 0.00541 1.81866 A29 1.62198 -0.00095 0.00000 -0.00427 -0.00521 1.61677 A30 1.76191 0.00073 0.00000 0.00282 0.00352 1.76543 D1 2.91077 0.00016 0.00000 -0.02570 -0.02540 2.88537 D2 -0.64322 -0.00006 0.00000 -0.00866 -0.00771 -0.65093 D3 0.33719 0.00006 0.00000 -0.02141 -0.02117 0.31601 D4 3.06638 -0.00016 0.00000 -0.00437 -0.00348 3.06290 D5 0.64322 0.00006 0.00000 0.01148 0.00771 0.65093 D6 -3.06638 0.00016 0.00000 0.00700 0.00348 -3.06290 D7 -1.12230 0.00104 0.00000 0.01228 0.00980 -1.11250 D8 -2.91077 -0.00016 0.00000 0.02849 0.02540 -2.88537 D9 -0.33719 -0.00006 0.00000 0.02401 0.02117 -0.31601 D10 1.60689 0.00082 0.00000 0.02928 0.02750 1.63438 D11 2.09776 -0.00010 0.00000 -0.00067 0.00197 2.09973 D12 -2.17044 -0.00006 0.00000 -0.00196 0.00050 -2.16995 D13 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D14 0.00000 0.00000 0.00000 -0.00339 0.00000 0.00000 D15 2.01498 0.00003 0.00000 -0.00467 -0.00147 2.01351 D16 -2.09776 0.00010 0.00000 -0.00587 -0.00197 -2.09973 D17 -2.01498 -0.00003 0.00000 -0.00201 0.00147 -2.01351 D18 0.00000 0.00000 0.00000 -0.00329 0.00000 0.00000 D19 2.17044 0.00006 0.00000 -0.00449 -0.00050 2.16995 D20 -1.60689 -0.00082 0.00000 -0.02627 -0.02750 -1.63438 D21 1.12230 -0.00104 0.00000 -0.00923 -0.00980 1.11250 D22 2.91077 0.00016 0.00000 -0.02570 -0.02540 2.88537 D23 -0.64322 -0.00006 0.00000 -0.00866 -0.00771 -0.65093 D24 0.33719 0.00006 0.00000 -0.02141 -0.02117 0.31601 D25 3.06638 -0.00016 0.00000 -0.00437 -0.00348 3.06290 D26 0.64322 0.00006 0.00000 0.01148 0.00771 0.65093 D27 -3.06638 0.00016 0.00000 0.00700 0.00348 -3.06290 D28 -2.91077 -0.00016 0.00000 0.02849 0.02540 -2.88537 D29 -0.33719 -0.00006 0.00000 0.02401 0.02117 -0.31601 D30 -1.60689 -0.00082 0.00000 -0.02627 -0.02750 -1.63438 D31 1.12230 -0.00104 0.00000 -0.00923 -0.00980 1.11250 D32 2.09776 -0.00010 0.00000 -0.00067 0.00197 2.09973 D33 0.00000 0.00000 0.00000 -0.00339 0.00000 0.00000 D34 -2.01498 -0.00003 0.00000 -0.00201 0.00147 -2.01351 D35 -2.17044 -0.00006 0.00000 -0.00196 0.00050 -2.16995 D36 2.01498 0.00003 0.00000 -0.00467 -0.00147 2.01351 D37 0.00000 0.00000 0.00000 -0.00329 0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D39 -2.09776 0.00010 0.00000 -0.00587 -0.00197 -2.09973 D40 2.17044 0.00006 0.00000 -0.00449 -0.00050 2.16995 D41 -1.12230 0.00104 0.00000 0.01228 0.00980 -1.11250 D42 1.60689 0.00082 0.00000 0.02928 0.02750 1.63438 Item Value Threshold Converged? Maximum Force 0.004302 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.065528 0.001800 NO RMS Displacement 0.013072 0.001200 NO Predicted change in Energy=-1.578566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993935 3.717498 -1.728297 2 1 0 0.218625 3.957597 -1.023870 3 1 0 1.118175 4.441733 -2.511967 4 6 0 1.258906 2.384280 -1.990526 5 1 0 1.854448 2.150677 -2.857991 6 6 0 1.197173 1.443869 -0.976493 7 1 0 0.434100 1.547078 -0.226802 8 1 0 1.476980 0.427775 -1.184703 9 6 0 2.714645 2.018420 0.350856 10 1 0 2.023076 2.148701 1.163094 11 1 0 3.295250 1.116214 0.405758 12 6 0 3.268070 3.144996 -0.233088 13 1 0 4.127369 3.011258 -0.869842 14 6 0 2.511406 4.292048 -0.400948 15 1 0 1.807602 4.559221 0.366026 16 1 0 2.936445 5.130172 -0.921507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.074286 1.804997 0.000000 4 C 1.384357 2.119419 2.127162 0.000000 5 H 2.114621 3.050390 2.431207 1.077839 0.000000 6 C 2.403311 2.697893 3.369141 1.384357 2.114621 7 H 2.697893 2.548009 3.750863 2.119419 3.050390 8 H 3.369141 3.750863 4.242904 2.127162 2.431207 9 C 3.189136 3.446795 4.076386 2.781205 3.324775 10 H 3.446795 3.363177 4.425259 3.253425 4.024620 11 H 4.076386 4.425259 4.930705 3.390703 3.714577 12 C 2.781205 3.253425 3.390703 2.775612 3.142788 13 H 3.324775 4.024620 3.714577 3.142788 3.139985 14 C 2.096350 2.399320 2.533753 2.781205 3.324775 15 H 2.399320 2.195133 2.961749 3.253425 4.024620 16 H 2.533753 2.961749 2.511895 3.390703 3.714577 6 7 8 9 10 6 C 0.000000 7 H 1.074696 0.000000 8 H 1.074286 1.804997 0.000000 9 C 2.096350 2.399320 2.533753 0.000000 10 H 2.399320 2.195133 2.961749 1.074696 0.000000 11 H 2.533753 2.961749 2.511895 1.074286 1.804997 12 C 2.781205 3.253425 3.390703 1.384357 2.119419 13 H 3.324775 4.024620 3.714577 2.114621 3.050390 14 C 3.189136 3.446795 4.076386 2.403311 2.697893 15 H 3.446795 3.363177 4.425259 2.697893 2.548009 16 H 4.076386 4.425259 4.930705 3.369141 3.750863 11 12 13 14 15 11 H 0.000000 12 C 2.127162 0.000000 13 H 2.431207 1.077839 0.000000 14 C 3.369141 1.384357 2.114621 0.000000 15 H 3.750863 2.119419 3.050390 1.074696 0.000000 16 H 4.242904 2.127162 2.431207 1.074286 1.804997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201655 1.048175 0.179679 2 1 0 1.274004 1.097566 1.250799 3 1 0 2.121452 1.255948 -0.335001 4 6 0 0.000000 1.387806 -0.417916 5 1 0 0.000000 1.569993 -1.480246 6 6 0 -1.201655 1.048175 0.179679 7 1 0 -1.274004 1.097566 1.250799 8 1 0 -2.121452 1.255948 -0.335001 9 6 0 -1.201655 -1.048175 0.179679 10 1 0 -1.274004 -1.097566 1.250799 11 1 0 -2.121452 -1.255948 -0.335001 12 6 0 0.000000 -1.387806 -0.417916 13 1 0 0.000000 -1.569993 -1.480246 14 6 0 1.201655 -1.048175 0.179679 15 1 0 1.274004 -1.097566 1.250799 16 1 0 2.121452 -1.255948 -0.335001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567228 3.8270245 2.4164504 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.7112666328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602399096 A.U. after 9 cycles Convg = 0.8050D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001895718 -0.000390111 -0.004176615 2 1 0.000716807 -0.000025541 0.000746761 3 1 -0.000191386 0.000176059 -0.000152730 4 6 -0.000413398 0.000730647 0.002321402 5 1 -0.000216513 0.000447908 0.001413109 6 6 -0.001710048 -0.002467200 -0.003489800 7 1 0.000662958 0.000576863 0.000547568 8 1 -0.000152398 -0.000260105 -0.000008507 9 6 0.004259906 -0.000206836 0.001732186 10 1 -0.000762616 0.000037108 -0.000699397 11 1 0.000118311 -0.000157608 0.000228285 12 6 -0.002398017 -0.000020776 0.000585434 13 1 -0.001462678 -0.000023919 0.000323075 14 6 0.004074236 0.001870253 0.001045370 15 1 -0.000708767 -0.000565297 -0.000500205 16 1 0.000079323 0.000278556 0.000084062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259906 RMS 0.001486666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003051681 RMS 0.000754736 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01091 0.01373 0.02001 0.03509 Eigenvalues --- 0.03973 0.04202 0.05315 0.05322 0.06162 Eigenvalues --- 0.06298 0.06469 0.06721 0.06784 0.07194 Eigenvalues --- 0.07879 0.08224 0.08288 0.08341 0.08649 Eigenvalues --- 0.09952 0.10097 0.14791 0.14824 0.16150 Eigenvalues --- 0.16904 0.19260 0.31060 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34443 Eigenvalues --- 0.34510 0.34598 0.38530 0.40041 0.40542 Eigenvalues --- 0.42154 0.512641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D15 D36 D17 1 0.21773 0.21773 0.21470 0.21470 0.21470 D34 D18 D37 D11 D32 1 0.21470 0.21166 0.21166 0.21068 0.21068 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00586 2 R2 0.00409 0.00000 0.00104 0.01091 3 R3 0.05307 0.00306 0.00000 0.01373 4 R4 0.00000 0.00000 0.00000 0.02001 5 R5 -0.05307 -0.00306 -0.00038 0.03509 6 R6 -0.00301 0.00000 0.00000 0.03973 7 R7 -0.00409 0.00000 0.00000 0.04202 8 R8 0.58284 0.00000 0.00000 0.05315 9 R9 -0.00301 0.00000 0.00000 0.05322 10 R10 -0.00409 0.00000 0.00000 0.06162 11 R11 -0.05307 0.00306 -0.00049 0.06298 12 R12 0.00000 0.00000 0.00000 0.06469 13 R13 0.05307 -0.00306 0.00000 0.06721 14 R14 0.00301 0.00000 0.00000 0.06784 15 R15 0.00409 0.00000 0.00039 0.07194 16 R16 -0.58284 0.00000 0.00000 0.07879 17 A1 -0.02268 -0.00122 0.00000 0.08224 18 A2 -0.01744 0.00906 0.00000 0.08288 19 A3 -0.04631 -0.01083 -0.00043 0.08341 20 A4 -0.00670 0.00481 0.00000 0.08649 21 A5 0.00000 0.00000 0.00000 0.09952 22 A6 0.00670 -0.00481 -0.00013 0.10097 23 A7 0.01744 -0.00906 0.00000 0.14791 24 A8 0.04631 0.01083 0.00000 0.14824 25 A9 -0.10977 -0.00889 0.00000 0.16150 26 A10 0.02268 0.00122 -0.00157 0.16904 27 A11 -0.00104 0.01334 0.00000 0.19260 28 A12 -0.04315 -0.00986 0.00285 0.31060 29 A13 -0.00104 -0.01334 0.00000 0.34437 30 A14 -0.04315 0.00986 0.00000 0.34437 31 A15 -0.10977 0.00889 0.00000 0.34437 32 A16 0.02268 -0.00122 0.00000 0.34441 33 A17 0.01744 0.00906 0.00000 0.34441 34 A18 0.04631 -0.01083 0.00000 0.34441 35 A19 0.00670 0.00481 -0.00021 0.34443 36 A20 0.00000 0.00000 0.00017 0.34510 37 A21 -0.00670 -0.00481 0.00000 0.34598 38 A22 -0.01744 -0.00906 0.00000 0.38530 39 A23 -0.04631 0.01083 -0.00431 0.40041 40 A24 -0.02268 0.00122 0.00000 0.40542 41 A25 0.00104 -0.01334 0.00000 0.42154 42 A26 0.04315 0.00986 -0.00437 0.51264 43 A27 0.10977 0.00889 0.000001000.00000 44 A28 0.10977 -0.00889 0.000001000.00000 45 A29 0.00104 0.01334 0.000001000.00000 46 A30 0.04315 -0.00986 0.000001000.00000 47 D1 -0.00625 -0.08920 0.000001000.00000 48 D2 -0.00477 -0.09026 0.000001000.00000 49 D3 0.16309 -0.08327 0.000001000.00000 50 D4 0.16457 -0.08433 0.000001000.00000 51 D5 -0.00477 -0.09026 0.000001000.00000 52 D6 0.16457 -0.08433 0.000001000.00000 53 D7 0.05631 -0.09754 0.000001000.00000 54 D8 -0.00625 -0.08920 0.000001000.00000 55 D9 0.16309 -0.08327 0.000001000.00000 56 D10 0.05484 -0.09648 0.000001000.00000 57 D11 -0.00409 0.21068 0.000001000.00000 58 D12 0.01278 0.20765 0.000001000.00000 59 D13 0.00000 0.20364 0.000001000.00000 60 D14 0.00000 0.21773 0.000001000.00000 61 D15 0.01687 0.21470 0.000001000.00000 62 D16 0.00409 0.21068 0.000001000.00000 63 D17 -0.01687 0.21470 0.000001000.00000 64 D18 0.00000 0.21166 0.000001000.00000 65 D19 -0.01278 0.20765 0.000001000.00000 66 D20 -0.05484 -0.09648 0.000001000.00000 67 D21 -0.05631 -0.09754 0.000001000.00000 68 D22 0.00625 -0.08920 0.000001000.00000 69 D23 0.00477 -0.09026 0.000001000.00000 70 D24 -0.16309 -0.08327 0.000001000.00000 71 D25 -0.16457 -0.08433 0.000001000.00000 72 D26 0.00477 -0.09026 0.000001000.00000 73 D27 -0.16457 -0.08433 0.000001000.00000 74 D28 0.00625 -0.08920 0.000001000.00000 75 D29 -0.16309 -0.08327 0.000001000.00000 76 D30 0.05484 -0.09648 0.000001000.00000 77 D31 0.05631 -0.09754 0.000001000.00000 78 D32 0.00409 0.21068 0.000001000.00000 79 D33 0.00000 0.21773 0.000001000.00000 80 D34 0.01687 0.21470 0.000001000.00000 81 D35 -0.01278 0.20765 0.000001000.00000 82 D36 -0.01687 0.21470 0.000001000.00000 83 D37 0.00000 0.21166 0.000001000.00000 84 D38 0.00000 0.20364 0.000001000.00000 85 D39 -0.00409 0.21068 0.000001000.00000 86 D40 0.01278 0.20765 0.000001000.00000 87 D41 -0.05631 -0.09754 0.000001000.00000 88 D42 -0.05484 -0.09648 0.000001000.00000 RFO step: Lambda0=5.861407690D-03 Lambda=-2.34532218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00901447 RMS(Int)= 0.00009605 Iteration 2 RMS(Cart)= 0.00009921 RMS(Int)= 0.00004821 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004821 ClnCor: largest displacement from symmetrization is 1.36D-02 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00003 0.00000 -0.00041 -0.00041 2.03047 R2 2.03011 0.00021 0.00000 0.00067 0.00067 2.03077 R3 2.61606 -0.00010 0.00000 -0.00001 -0.00075 2.61531 R4 2.03682 -0.00135 0.00000 -0.00285 -0.00285 2.03397 R5 2.61606 -0.00010 0.00000 -0.00011 -0.00075 2.61531 R6 2.03088 -0.00003 0.00000 -0.00041 -0.00041 2.03047 R7 2.03011 0.00021 0.00000 0.00067 0.00067 2.03077 R8 3.96153 0.00221 0.00000 0.01173 0.01249 3.97402 R9 2.03088 -0.00003 0.00000 -0.00041 -0.00041 2.03047 R10 2.03011 0.00021 0.00000 0.00067 0.00067 2.03077 R11 2.61606 -0.00010 0.00000 -0.00001 -0.00075 2.61531 R12 2.03682 -0.00135 0.00000 -0.00285 -0.00285 2.03397 R13 2.61606 -0.00010 0.00000 -0.00011 -0.00075 2.61531 R14 2.03088 -0.00003 0.00000 -0.00041 -0.00041 2.03047 R15 2.03011 0.00021 0.00000 0.00067 0.00067 2.03077 R16 3.96153 0.00221 0.00000 0.01173 0.01249 3.97402 A1 1.99431 0.00006 0.00000 0.00104 0.00103 1.99535 A2 2.06849 0.00008 0.00000 0.00172 0.00180 2.07029 A3 2.08166 0.00023 0.00000 0.00314 0.00296 2.08463 A4 2.05662 -0.00147 0.00000 -0.00247 -0.00388 2.05274 A5 2.10242 0.00305 0.00000 0.01615 0.01816 2.12057 A6 2.05662 -0.00147 0.00000 -0.00263 -0.00388 2.05274 A7 2.06849 0.00008 0.00000 0.00141 0.00180 2.07029 A8 2.08166 0.00023 0.00000 0.00351 0.00296 2.08463 A9 1.81866 -0.00065 0.00000 -0.00584 -0.00572 1.81294 A10 1.99431 0.00006 0.00000 0.00108 0.00103 1.99535 A11 1.61677 -0.00055 0.00000 -0.00652 -0.00552 1.61125 A12 1.76543 0.00052 0.00000 0.00126 0.00049 1.76592 A13 1.61677 -0.00055 0.00000 -0.00696 -0.00552 1.61125 A14 1.76543 0.00052 0.00000 0.00159 0.00049 1.76592 A15 1.81866 -0.00065 0.00000 -0.00555 -0.00572 1.81294 A16 1.99431 0.00006 0.00000 0.00104 0.00103 1.99535 A17 2.06849 0.00008 0.00000 0.00172 0.00180 2.07029 A18 2.08166 0.00023 0.00000 0.00314 0.00296 2.08463 A19 2.05662 -0.00147 0.00000 -0.00247 -0.00388 2.05274 A20 2.10242 0.00305 0.00000 0.01615 0.01816 2.12057 A21 2.05662 -0.00147 0.00000 -0.00263 -0.00388 2.05274 A22 2.06849 0.00008 0.00000 0.00141 0.00180 2.07029 A23 2.08166 0.00023 0.00000 0.00351 0.00296 2.08463 A24 1.99431 0.00006 0.00000 0.00108 0.00103 1.99535 A25 1.61677 -0.00055 0.00000 -0.00696 -0.00552 1.61125 A26 1.76543 0.00052 0.00000 0.00159 0.00049 1.76592 A27 1.81866 -0.00065 0.00000 -0.00555 -0.00572 1.81294 A28 1.81866 -0.00065 0.00000 -0.00584 -0.00572 1.81294 A29 1.61677 -0.00055 0.00000 -0.00652 -0.00552 1.61125 A30 1.76543 0.00052 0.00000 0.00126 0.00049 1.76592 D1 2.88537 0.00069 0.00000 -0.01819 -0.01851 2.86686 D2 -0.65093 0.00061 0.00000 0.01197 0.01093 -0.64000 D3 0.31601 -0.00002 0.00000 -0.02960 -0.02985 0.28616 D4 3.06290 -0.00009 0.00000 0.00057 -0.00041 3.06249 D5 0.65093 -0.00061 0.00000 -0.01499 -0.01093 0.64000 D6 -3.06290 0.00009 0.00000 -0.00339 0.00041 -3.06249 D7 -1.11250 0.00041 0.00000 -0.00420 -0.00155 -1.11405 D8 -2.88537 -0.00069 0.00000 0.01521 0.01851 -2.86686 D9 -0.31601 0.00002 0.00000 0.02681 0.02985 -0.28616 D10 1.63438 0.00033 0.00000 0.02600 0.02789 1.66228 D11 2.09973 -0.00022 0.00000 0.00187 -0.00097 2.09876 D12 -2.16995 -0.00022 0.00000 0.00150 -0.00116 -2.17110 D13 0.00000 0.00000 0.00000 0.00341 0.00000 0.00000 D14 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D15 2.01351 0.00000 0.00000 0.00328 -0.00018 2.01332 D16 -2.09973 0.00022 0.00000 0.00518 0.00097 -2.09876 D17 -2.01351 0.00000 0.00000 0.00391 0.00018 -2.01332 D18 0.00000 0.00000 0.00000 0.00354 0.00000 0.00000 D19 2.16995 0.00022 0.00000 0.00545 0.00116 2.17110 D20 -1.63438 -0.00033 0.00000 -0.02923 -0.02789 -1.66228 D21 1.11250 -0.00041 0.00000 0.00093 0.00155 1.11405 D22 2.88537 0.00069 0.00000 -0.01819 -0.01851 2.86686 D23 -0.65093 0.00061 0.00000 0.01197 0.01093 -0.64000 D24 0.31601 -0.00002 0.00000 -0.02960 -0.02985 0.28616 D25 3.06290 -0.00009 0.00000 0.00057 -0.00041 3.06249 D26 0.65093 -0.00061 0.00000 -0.01499 -0.01093 0.64000 D27 -3.06290 0.00009 0.00000 -0.00339 0.00041 -3.06249 D28 -2.88537 -0.00069 0.00000 0.01521 0.01851 -2.86686 D29 -0.31601 0.00002 0.00000 0.02681 0.02985 -0.28616 D30 -1.63438 -0.00033 0.00000 -0.02923 -0.02789 -1.66228 D31 1.11250 -0.00041 0.00000 0.00093 0.00155 1.11405 D32 2.09973 -0.00022 0.00000 0.00187 -0.00097 2.09876 D33 0.00000 0.00000 0.00000 0.00364 0.00000 0.00000 D34 -2.01351 0.00000 0.00000 0.00391 0.00018 -2.01332 D35 -2.16995 -0.00022 0.00000 0.00150 -0.00116 -2.17110 D36 2.01351 0.00000 0.00000 0.00328 -0.00018 2.01332 D37 0.00000 0.00000 0.00000 0.00354 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00341 0.00000 0.00000 D39 -2.09973 0.00022 0.00000 0.00518 0.00097 -2.09876 D40 2.16995 0.00022 0.00000 0.00545 0.00116 2.17110 D41 -1.11250 0.00041 0.00000 -0.00420 -0.00155 -1.11405 D42 1.63438 0.00033 0.00000 0.02600 0.02789 1.66228 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.038294 0.001800 NO RMS Displacement 0.009689 0.001200 NO Predicted change in Energy=-1.144127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993026 3.721624 -1.734264 2 1 0 0.221731 3.969910 -1.028601 3 1 0 1.121187 4.441746 -2.521567 4 6 0 1.258381 2.386457 -1.983801 5 1 0 1.834184 2.147778 -2.861282 6 6 0 1.197253 1.436933 -0.978803 7 1 0 0.439382 1.535047 -0.223483 8 1 0 1.480459 0.422564 -1.192575 9 6 0 2.719510 2.013295 0.352732 10 1 0 2.024555 2.135230 1.163085 11 1 0 3.304367 1.113138 0.402817 12 6 0 3.261067 3.144720 -0.232030 13 1 0 4.132508 3.017977 -0.850912 14 6 0 2.515283 4.297986 -0.402729 15 1 0 1.806904 4.570094 0.357967 16 1 0 2.945095 5.132321 -0.926175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074478 0.000000 3 H 1.074639 1.805713 0.000000 4 C 1.383963 2.119995 2.128904 0.000000 5 H 2.110618 3.046127 2.426121 1.076331 0.000000 6 C 2.415003 2.714792 3.378581 1.383963 2.110618 7 H 2.714792 2.573742 3.767619 2.119995 3.046127 8 H 3.378581 3.767619 4.248426 2.128904 2.426121 9 C 3.202294 3.460538 4.088228 2.780923 3.336431 10 H 3.460538 3.379306 4.439904 3.248542 4.028886 11 H 4.088228 4.439904 4.939426 3.391658 3.726427 12 C 2.780923 3.248542 3.391658 2.766662 3.153229 13 H 3.336431 4.028886 3.726427 3.153229 3.175079 14 C 2.102961 2.399944 2.540403 2.780923 3.336431 15 H 2.399944 2.189878 2.962837 3.248542 4.028886 16 H 2.540403 2.962837 2.519685 3.391658 3.726427 6 7 8 9 10 6 C 0.000000 7 H 1.074478 0.000000 8 H 1.074639 1.805713 0.000000 9 C 2.102961 2.399944 2.540403 0.000000 10 H 2.399944 2.189878 2.962837 1.074478 0.000000 11 H 2.540403 2.962837 2.519685 1.074639 1.805713 12 C 2.780923 3.248542 3.391658 1.383963 2.119995 13 H 3.336431 4.028886 3.726427 2.110618 3.046127 14 C 3.202294 3.460538 4.088228 2.415003 2.714792 15 H 3.460538 3.379306 4.439904 2.714792 2.573742 16 H 4.088228 4.439904 4.939426 3.378581 3.767619 11 12 13 14 15 11 H 0.000000 12 C 2.128904 0.000000 13 H 2.426121 1.076331 0.000000 14 C 3.378581 1.383963 2.110618 0.000000 15 H 3.767619 2.119995 3.046127 1.074478 0.000000 16 H 4.248426 2.128904 2.426121 1.074639 1.805713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207502 1.051481 0.177445 2 1 0 1.286871 1.094939 1.248105 3 1 0 2.124213 1.259843 -0.343204 4 6 0 0.000000 1.383331 -0.411765 5 1 0 0.000000 1.587539 -1.468547 6 6 0 -1.207502 1.051481 0.177445 7 1 0 -1.286871 1.094939 1.248105 8 1 0 -2.124213 1.259843 -0.343204 9 6 0 -1.207502 -1.051481 0.177445 10 1 0 -1.286871 -1.094939 1.248105 11 1 0 -2.124213 -1.259843 -0.343204 12 6 0 0.000000 -1.383331 -0.411765 13 1 0 0.000000 -1.587539 -1.468547 14 6 0 1.207502 -1.051481 0.177445 15 1 0 1.286871 -1.094939 1.248105 16 1 0 2.124213 -1.259843 -0.343204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313323 3.8290904 2.4047270 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.4746356127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602459189 A.U. after 9 cycles Convg = 0.7043D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634369 -0.001634384 -0.002014079 2 1 0.000614706 0.000069430 0.000799630 3 1 -0.000307017 -0.000492728 -0.000134213 4 6 -0.002895177 -0.000601256 -0.001035673 5 1 0.001640257 0.000473700 0.000989163 6 6 -0.001765943 -0.000162463 -0.002500787 7 1 0.000574717 0.000516793 0.000651703 8 1 -0.000374364 0.000260685 -0.000383338 9 6 0.002441523 0.001430581 0.001179529 10 1 -0.000830006 -0.000015067 -0.000577023 11 1 0.000265909 0.000503107 0.000176716 12 6 0.001326770 0.000997272 0.002657312 13 1 -0.001173343 -0.000591594 -0.001471924 14 6 0.002573097 -0.000041340 0.001666238 15 1 -0.000790016 -0.000462431 -0.000429097 16 1 0.000333256 -0.000250305 0.000425841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895177 RMS 0.001212118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002864621 RMS 0.000628301 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.01120 0.01380 0.01974 0.03183 Eigenvalues --- 0.03992 0.04131 0.05311 0.05324 0.06200 Eigenvalues --- 0.06326 0.06448 0.06689 0.06777 0.07170 Eigenvalues --- 0.07870 0.08201 0.08279 0.08310 0.08658 Eigenvalues --- 0.09910 0.10101 0.14980 0.15005 0.16053 Eigenvalues --- 0.17925 0.19312 0.30576 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34449 Eigenvalues --- 0.34516 0.34598 0.38502 0.39670 0.40585 Eigenvalues --- 0.42183 0.503221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D15 D36 D17 1 0.21772 0.21772 0.21468 0.21468 0.21468 D34 D18 D37 D11 D32 1 0.21468 0.21164 0.21164 0.21049 0.21049 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00588 2 R2 0.00409 0.00000 -0.00011 0.01120 3 R3 0.05301 0.00301 0.00000 0.01380 4 R4 0.00000 0.00000 0.00000 0.01974 5 R5 -0.05301 -0.00301 0.00061 0.03183 6 R6 -0.00301 0.00000 0.00000 0.03992 7 R7 -0.00409 0.00000 0.00000 0.04131 8 R8 0.58328 0.00000 0.00000 0.05311 9 R9 -0.00301 0.00000 0.00000 0.05324 10 R10 -0.00409 0.00000 0.00000 0.06200 11 R11 -0.05301 0.00301 0.00027 0.06326 12 R12 0.00000 0.00000 0.00000 0.06448 13 R13 0.05301 -0.00301 0.00000 0.06689 14 R14 0.00301 0.00000 0.00000 0.06777 15 R15 0.00409 0.00000 0.00043 0.07170 16 R16 -0.58328 0.00000 0.00000 0.07870 17 A1 -0.02215 -0.00120 0.00000 0.08201 18 A2 -0.01659 0.00928 0.00000 0.08279 19 A3 -0.04582 -0.01091 -0.00092 0.08310 20 A4 -0.00670 0.00438 0.00000 0.08658 21 A5 0.00000 0.00000 0.00000 0.09910 22 A6 0.00670 -0.00438 0.00049 0.10101 23 A7 0.01659 -0.00928 0.00000 0.14980 24 A8 0.04582 0.01091 0.00000 0.15005 25 A9 -0.10986 -0.00873 0.00000 0.16053 26 A10 0.02215 0.00120 -0.00394 0.17925 27 A11 -0.00031 0.01342 0.00000 0.19312 28 A12 -0.04349 -0.00998 0.00101 0.30576 29 A13 -0.00031 -0.01342 0.00000 0.34437 30 A14 -0.04349 0.00998 0.00000 0.34437 31 A15 -0.10986 0.00873 0.00000 0.34437 32 A16 0.02215 -0.00120 0.00000 0.34441 33 A17 0.01659 0.00928 0.00000 0.34441 34 A18 0.04582 -0.01091 0.00000 0.34441 35 A19 0.00670 0.00438 0.00042 0.34449 36 A20 0.00000 0.00000 -0.00033 0.34516 37 A21 -0.00670 -0.00438 0.00000 0.34598 38 A22 -0.01659 -0.00928 0.00000 0.38502 39 A23 -0.04582 0.01091 0.00013 0.39670 40 A24 -0.02215 0.00120 0.00000 0.40585 41 A25 0.00031 -0.01342 0.00000 0.42183 42 A26 0.04349 0.00998 -0.00402 0.50322 43 A27 0.10986 0.00873 0.000001000.00000 44 A28 0.10986 -0.00873 0.000001000.00000 45 A29 0.00031 0.01342 0.000001000.00000 46 A30 0.04349 -0.00998 0.000001000.00000 47 D1 -0.00664 -0.08941 0.000001000.00000 48 D2 -0.00530 -0.09029 0.000001000.00000 49 D3 0.16319 -0.08363 0.000001000.00000 50 D4 0.16453 -0.08451 0.000001000.00000 51 D5 -0.00530 -0.09029 0.000001000.00000 52 D6 0.16453 -0.08451 0.000001000.00000 53 D7 0.05522 -0.09778 0.000001000.00000 54 D8 -0.00664 -0.08941 0.000001000.00000 55 D9 0.16319 -0.08363 0.000001000.00000 56 D10 0.05387 -0.09690 0.000001000.00000 57 D11 -0.00368 0.21049 0.000001000.00000 58 D12 0.01301 0.20744 0.000001000.00000 59 D13 0.00000 0.20325 0.000001000.00000 60 D14 0.00000 0.21772 0.000001000.00000 61 D15 0.01670 0.21468 0.000001000.00000 62 D16 0.00368 0.21049 0.000001000.00000 63 D17 -0.01670 0.21468 0.000001000.00000 64 D18 0.00000 0.21164 0.000001000.00000 65 D19 -0.01301 0.20744 0.000001000.00000 66 D20 -0.05387 -0.09690 0.000001000.00000 67 D21 -0.05522 -0.09778 0.000001000.00000 68 D22 0.00664 -0.08941 0.000001000.00000 69 D23 0.00530 -0.09029 0.000001000.00000 70 D24 -0.16319 -0.08363 0.000001000.00000 71 D25 -0.16453 -0.08451 0.000001000.00000 72 D26 0.00530 -0.09029 0.000001000.00000 73 D27 -0.16453 -0.08451 0.000001000.00000 74 D28 0.00664 -0.08941 0.000001000.00000 75 D29 -0.16319 -0.08363 0.000001000.00000 76 D30 0.05387 -0.09690 0.000001000.00000 77 D31 0.05522 -0.09778 0.000001000.00000 78 D32 0.00368 0.21049 0.000001000.00000 79 D33 0.00000 0.21772 0.000001000.00000 80 D34 0.01670 0.21468 0.000001000.00000 81 D35 -0.01301 0.20744 0.000001000.00000 82 D36 -0.01670 0.21468 0.000001000.00000 83 D37 0.00000 0.21164 0.000001000.00000 84 D38 0.00000 0.20325 0.000001000.00000 85 D39 -0.00368 0.21049 0.000001000.00000 86 D40 0.01301 0.20744 0.000001000.00000 87 D41 -0.05522 -0.09778 0.000001000.00000 88 D42 -0.05387 -0.09690 0.000001000.00000 RFO step: Lambda0=5.878771743D-03 Lambda=-1.51990390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00461366 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 ClnCor: largest displacement from symmetrization is 5.18D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 0.00010 0.00000 0.00022 0.00022 2.03069 R2 2.03077 -0.00027 0.00000 -0.00082 -0.00082 2.02996 R3 2.61531 -0.00129 0.00000 -0.00169 -0.00141 2.61390 R4 2.03397 -0.00003 0.00000 0.00158 0.00158 2.03555 R5 2.61531 -0.00129 0.00000 -0.00165 -0.00141 2.61390 R6 2.03047 0.00010 0.00000 0.00022 0.00022 2.03069 R7 2.03077 -0.00027 0.00000 -0.00082 -0.00082 2.02996 R8 3.97402 0.00286 0.00000 0.01689 0.01659 3.99061 R9 2.03047 0.00010 0.00000 0.00022 0.00022 2.03069 R10 2.03077 -0.00027 0.00000 -0.00082 -0.00082 2.02996 R11 2.61531 -0.00129 0.00000 -0.00169 -0.00141 2.61390 R12 2.03397 -0.00003 0.00000 0.00158 0.00158 2.03555 R13 2.61531 -0.00129 0.00000 -0.00165 -0.00141 2.61390 R14 2.03047 0.00010 0.00000 0.00022 0.00022 2.03069 R15 2.03077 -0.00027 0.00000 -0.00082 -0.00082 2.02996 R16 3.97402 0.00286 0.00000 0.01689 0.01659 3.99061 A1 1.99535 0.00022 0.00000 0.00200 0.00198 1.99733 A2 2.07029 0.00015 0.00000 0.00205 0.00200 2.07229 A3 2.08463 -0.00031 0.00000 -0.00065 -0.00059 2.08404 A4 2.05274 0.00022 0.00000 0.00360 0.00407 2.05681 A5 2.12057 -0.00069 0.00000 -0.00726 -0.00809 2.11249 A6 2.05274 0.00022 0.00000 0.00366 0.00407 2.05681 A7 2.07029 0.00015 0.00000 0.00217 0.00200 2.07229 A8 2.08463 -0.00031 0.00000 -0.00079 -0.00059 2.08404 A9 1.81294 0.00041 0.00000 0.00104 0.00102 1.81395 A10 1.99535 0.00022 0.00000 0.00198 0.00198 1.99733 A11 1.61125 -0.00077 0.00000 -0.00462 -0.00501 1.60625 A12 1.76592 0.00023 0.00000 -0.00268 -0.00240 1.76353 A13 1.61125 -0.00077 0.00000 -0.00445 -0.00501 1.60625 A14 1.76592 0.00023 0.00000 -0.00281 -0.00240 1.76353 A15 1.81294 0.00041 0.00000 0.00093 0.00102 1.81395 A16 1.99535 0.00022 0.00000 0.00200 0.00198 1.99733 A17 2.07029 0.00015 0.00000 0.00205 0.00200 2.07229 A18 2.08463 -0.00031 0.00000 -0.00065 -0.00059 2.08404 A19 2.05274 0.00022 0.00000 0.00360 0.00407 2.05681 A20 2.12057 -0.00069 0.00000 -0.00726 -0.00809 2.11249 A21 2.05274 0.00022 0.00000 0.00366 0.00407 2.05681 A22 2.07029 0.00015 0.00000 0.00217 0.00200 2.07229 A23 2.08463 -0.00031 0.00000 -0.00079 -0.00059 2.08404 A24 1.99535 0.00022 0.00000 0.00198 0.00198 1.99733 A25 1.61125 -0.00077 0.00000 -0.00445 -0.00501 1.60625 A26 1.76592 0.00023 0.00000 -0.00281 -0.00240 1.76353 A27 1.81294 0.00041 0.00000 0.00093 0.00102 1.81395 A28 1.81294 0.00041 0.00000 0.00104 0.00102 1.81395 A29 1.61125 -0.00077 0.00000 -0.00462 -0.00501 1.60625 A30 1.76592 0.00023 0.00000 -0.00268 -0.00240 1.76353 D1 2.86686 0.00088 0.00000 0.00593 0.00605 2.87291 D2 -0.64000 0.00015 0.00000 0.00676 0.00716 -0.63284 D3 0.28616 0.00070 0.00000 -0.00126 -0.00117 0.28499 D4 3.06249 -0.00003 0.00000 -0.00043 -0.00006 3.06243 D5 0.64000 -0.00015 0.00000 -0.00561 -0.00716 0.63284 D6 -3.06249 0.00003 0.00000 0.00151 0.00006 -3.06243 D7 -1.11405 0.00047 0.00000 -0.00148 -0.00250 -1.11655 D8 -2.86686 -0.00088 0.00000 -0.00479 -0.00605 -2.87291 D9 -0.28616 -0.00070 0.00000 0.00233 0.00117 -0.28499 D10 1.66228 -0.00026 0.00000 -0.00067 -0.00139 1.66089 D11 2.09876 -0.00001 0.00000 -0.00035 0.00074 2.09950 D12 -2.17110 0.00007 0.00000 0.00026 0.00128 -2.16982 D13 0.00000 0.00000 0.00000 -0.00130 0.00000 0.00000 D14 0.00000 0.00000 0.00000 -0.00139 0.00000 0.00000 D15 2.01332 0.00008 0.00000 -0.00079 0.00054 2.01386 D16 -2.09876 0.00001 0.00000 -0.00234 -0.00074 -2.09950 D17 -2.01332 -0.00008 0.00000 -0.00196 -0.00054 -2.01386 D18 0.00000 0.00000 0.00000 -0.00135 0.00000 0.00000 D19 2.17110 -0.00007 0.00000 -0.00291 -0.00128 2.16982 D20 -1.66228 0.00026 0.00000 0.00191 0.00139 -1.66089 D21 1.11405 -0.00047 0.00000 0.00273 0.00250 1.11655 D22 2.86686 0.00088 0.00000 0.00593 0.00605 2.87291 D23 -0.64000 0.00015 0.00000 0.00676 0.00716 -0.63284 D24 0.28616 0.00070 0.00000 -0.00126 -0.00117 0.28499 D25 3.06249 -0.00003 0.00000 -0.00043 -0.00006 3.06243 D26 0.64000 -0.00015 0.00000 -0.00561 -0.00716 0.63284 D27 -3.06249 0.00003 0.00000 0.00151 0.00006 -3.06243 D28 -2.86686 -0.00088 0.00000 -0.00479 -0.00605 -2.87291 D29 -0.28616 -0.00070 0.00000 0.00233 0.00117 -0.28499 D30 -1.66228 0.00026 0.00000 0.00191 0.00139 -1.66089 D31 1.11405 -0.00047 0.00000 0.00273 0.00250 1.11655 D32 2.09876 -0.00001 0.00000 -0.00035 0.00074 2.09950 D33 0.00000 0.00000 0.00000 -0.00139 0.00000 0.00000 D34 -2.01332 -0.00008 0.00000 -0.00196 -0.00054 -2.01386 D35 -2.17110 0.00007 0.00000 0.00026 0.00128 -2.16982 D36 2.01332 0.00008 0.00000 -0.00079 0.00054 2.01386 D37 0.00000 0.00000 0.00000 -0.00135 0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00130 0.00000 0.00000 D39 -2.09876 0.00001 0.00000 -0.00234 -0.00074 -2.09950 D40 2.17110 -0.00007 0.00000 -0.00291 -0.00128 2.16982 D41 -1.11405 0.00047 0.00000 -0.00148 -0.00250 -1.11655 D42 1.66228 -0.00026 0.00000 -0.00067 -0.00139 1.66089 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.013557 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-7.546909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989388 3.717399 -1.735209 2 1 0 0.221888 3.963854 -1.024607 3 1 0 1.117544 4.440139 -2.519520 4 6 0 1.256684 2.384338 -1.989749 5 1 0 1.832983 2.145487 -2.867884 6 6 0 1.193041 1.439129 -0.981871 7 1 0 0.438356 1.542221 -0.223864 8 1 0 1.476503 0.424462 -1.191687 9 6 0 2.721653 2.017897 0.355223 10 1 0 2.022106 2.141866 1.161460 11 1 0 3.302990 1.116013 0.405961 12 6 0 3.267441 3.145658 -0.230917 13 1 0 4.139526 3.018798 -0.850325 14 6 0 2.518000 4.296167 -0.398115 15 1 0 1.805638 4.563498 0.360717 16 1 0 2.944031 5.131690 -0.921872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.074208 1.806603 0.000000 4 C 1.383217 2.120653 2.127519 0.000000 5 H 2.113176 3.049550 2.428712 1.077169 0.000000 6 C 2.408217 2.705402 3.372852 1.383217 2.113176 7 H 2.705402 2.559756 3.758892 2.120653 3.049550 8 H 3.372852 3.758892 4.244721 2.127519 2.428712 9 C 3.202960 3.455359 4.087123 2.789141 3.345808 10 H 3.455359 3.367390 4.432822 3.251889 4.033782 11 H 4.087123 4.432822 4.938060 3.396387 3.733470 12 C 2.789141 3.251889 3.396387 2.777812 3.164112 13 H 3.345808 4.033782 3.733470 3.164112 3.186433 14 C 2.111740 2.403134 2.546049 2.789141 3.345808 15 H 2.403134 2.187912 2.963859 3.251889 4.033782 16 H 2.546049 2.963859 2.523248 3.396387 3.733470 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.074208 1.806603 0.000000 9 C 2.111740 2.403134 2.546049 0.000000 10 H 2.403134 2.187912 2.963859 1.074594 0.000000 11 H 2.546049 2.963859 2.523248 1.074208 1.806603 12 C 2.789141 3.251889 3.396387 1.383217 2.120653 13 H 3.345808 4.033782 3.733470 2.113176 3.049550 14 C 3.202960 3.455359 4.087123 2.408217 2.705402 15 H 3.455359 3.367390 4.432822 2.705402 2.559756 16 H 4.087123 4.432822 4.938060 3.372852 3.758892 11 12 13 14 15 11 H 0.000000 12 C 2.127519 0.000000 13 H 2.428712 1.077169 0.000000 14 C 3.372852 1.383217 2.113176 0.000000 15 H 3.758892 2.120653 3.049550 1.074594 0.000000 16 H 4.244721 2.127519 2.428712 1.074208 1.806603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204108 1.055870 0.178578 2 1 0 1.279878 1.093956 1.249820 3 1 0 2.122360 1.261624 -0.339496 4 6 0 0.000000 1.388906 -0.415138 5 1 0 0.000000 1.593217 -1.472754 6 6 0 -1.204108 1.055870 0.178578 7 1 0 -1.279878 1.093956 1.249820 8 1 0 -2.122360 1.261624 -0.339496 9 6 0 -1.204108 -1.055870 0.178578 10 1 0 -1.279878 -1.093956 1.249820 11 1 0 -2.122360 -1.261624 -0.339496 12 6 0 0.000000 -1.388906 -0.415138 13 1 0 0.000000 -1.593217 -1.472754 14 6 0 1.204108 -1.055870 0.178578 15 1 0 1.279878 -1.093956 1.249820 16 1 0 2.122360 -1.261624 -0.339496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5467736 3.8009004 2.4005700 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 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 229.3409600462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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=4687369. SCF Done: E(RHF) = -231.602555992 A.U. after 9 cycles Convg = 0.2050D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871591 -0.000355891 -0.002474067 2 1 0.000613635 -0.000125848 0.000465759 3 1 -0.000465501 -0.000036646 -0.000224097 4 6 -0.002226393 -0.000041243 0.000477142 5 1 0.001063911 0.000616440 0.001576648 6 6 -0.000785172 -0.001322663 -0.002154392 7 1 0.000560079 0.000473277 0.000267651 8 1 -0.000452850 -0.000178171 -0.000177300 9 6 0.002537306 -0.000064695 0.000751816 10 1 -0.000459992 0.000087054 -0.000624617 11 1 0.000254936 0.000089813 0.000441808 12 6 -0.000314241 0.000682742 0.002149722 13 1 -0.001740864 -0.000445513 -0.000876719 14 6 0.002450887 0.000902076 0.000432141 15 1 -0.000406437 -0.000512071 -0.000426509 16 1 0.000242285 0.000231338 0.000395011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537306 RMS 0.001019676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001770969 RMS 0.000510325 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00585 0.00789 0.01380 0.01975 0.02440 Eigenvalues --- 0.03988 0.04143 0.05294 0.05324 0.06209 Eigenvalues --- 0.06419 0.06439 0.06673 0.06760 0.07073 Eigenvalues --- 0.07868 0.08101 0.08217 0.08294 0.08669 Eigenvalues --- 0.09909 0.10138 0.14968 0.14992 0.16067 Eigenvalues --- 0.17327 0.19265 0.30663 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34505 Eigenvalues --- 0.34539 0.34598 0.38544 0.40570 0.41167 Eigenvalues --- 0.42175 0.482711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D15 1 0.21787 0.21787 0.21483 0.21483 0.21483 D36 D18 D37 D11 D32 1 0.21483 0.21179 0.21179 0.21074 0.21074 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00000 0.00000 0.00585 2 R2 0.00409 0.00000 0.00172 0.00789 3 R3 0.05307 0.00303 0.00000 0.01380 4 R4 0.00000 0.00000 0.00000 0.01975 5 R5 -0.05307 -0.00303 -0.00053 0.02440 6 R6 -0.00301 0.00000 0.00000 0.03988 7 R7 -0.00409 0.00000 0.00000 0.04143 8 R8 0.58298 0.00000 0.00000 0.05294 9 R9 -0.00301 0.00000 0.00000 0.05324 10 R10 -0.00409 0.00000 0.00000 0.06209 11 R11 -0.05307 0.00303 -0.00029 0.06419 12 R12 0.00000 0.00000 0.00000 0.06439 13 R13 0.05307 -0.00303 0.00000 0.06673 14 R14 0.00301 0.00000 0.00000 0.06760 15 R15 0.00409 0.00000 -0.00029 0.07073 16 R16 -0.58298 0.00000 0.00000 0.07868 17 A1 -0.02183 -0.00119 -0.00040 0.08101 18 A2 -0.01615 0.00919 0.00000 0.08217 19 A3 -0.04548 -0.01082 0.00000 0.08294 20 A4 -0.00684 0.00440 0.00000 0.08669 21 A5 0.00000 0.00000 0.00000 0.09909 22 A6 0.00684 -0.00440 0.00016 0.10138 23 A7 0.01615 -0.00919 0.00000 0.14968 24 A8 0.04548 0.01082 0.00000 0.14992 25 A9 -0.10986 -0.00879 0.00000 0.16067 26 A10 0.02183 0.00119 0.00086 0.17327 27 A11 -0.00052 0.01343 0.00000 0.19265 28 A12 -0.04319 -0.00998 0.00182 0.30663 29 A13 -0.00052 -0.01343 0.00000 0.34437 30 A14 -0.04319 0.00998 0.00000 0.34437 31 A15 -0.10986 0.00879 0.00000 0.34437 32 A16 0.02183 -0.00119 0.00000 0.34441 33 A17 0.01615 0.00919 0.00000 0.34441 34 A18 0.04548 -0.01082 0.00000 0.34441 35 A19 0.00684 0.00440 -0.00017 0.34505 36 A20 0.00000 0.00000 0.00015 0.34539 37 A21 -0.00684 -0.00440 0.00000 0.34598 38 A22 -0.01615 -0.00919 0.00000 0.38544 39 A23 -0.04548 0.01082 0.00000 0.40570 40 A24 -0.02183 0.00119 -0.00281 0.41167 41 A25 0.00052 -0.01343 0.00000 0.42175 42 A26 0.04319 0.00998 -0.00270 0.48271 43 A27 0.10986 0.00879 0.000001000.00000 44 A28 0.10986 -0.00879 0.000001000.00000 45 A29 0.00052 0.01343 0.000001000.00000 46 A30 0.04319 -0.00998 0.000001000.00000 47 D1 -0.00664 -0.08903 0.000001000.00000 48 D2 -0.00526 -0.08992 0.000001000.00000 49 D3 0.16337 -0.08319 0.000001000.00000 50 D4 0.16475 -0.08408 0.000001000.00000 51 D5 -0.00526 -0.08992 0.000001000.00000 52 D6 0.16475 -0.08408 0.000001000.00000 53 D7 0.05581 -0.09743 0.000001000.00000 54 D8 -0.00664 -0.08903 0.000001000.00000 55 D9 0.16337 -0.08319 0.000001000.00000 56 D10 0.05443 -0.09654 0.000001000.00000 57 D11 -0.00368 0.21074 0.000001000.00000 58 D12 0.01293 0.20771 0.000001000.00000 59 D13 0.00000 0.20362 0.000001000.00000 60 D14 0.00000 0.21787 0.000001000.00000 61 D15 0.01661 0.21483 0.000001000.00000 62 D16 0.00368 0.21074 0.000001000.00000 63 D17 -0.01661 0.21483 0.000001000.00000 64 D18 0.00000 0.21179 0.000001000.00000 65 D19 -0.01293 0.20771 0.000001000.00000 66 D20 -0.05443 -0.09654 0.000001000.00000 67 D21 -0.05581 -0.09743 0.000001000.00000 68 D22 0.00664 -0.08903 0.000001000.00000 69 D23 0.00526 -0.08992 0.000001000.00000 70 D24 -0.16337 -0.08319 0.000001000.00000 71 D25 -0.16475 -0.08408 0.000001000.00000 72 D26 0.00526 -0.08992 0.000001000.00000 73 D27 -0.16475 -0.08408 0.000001000.00000 74 D28 0.00664 -0.08903 0.000001000.00000 75 D29 -0.16337 -0.08319 0.000001000.00000 76 D30 0.05443 -0.09654 0.000001000.00000 77 D31 0.05581 -0.09743 0.000001000.00000 78 D32 0.00368 0.21074 0.000001000.00000 79 D33 0.00000 0.21787 0.000001000.00000 80 D34 0.01661 0.21483 0.000001000.00000 81 D35 -0.01293 0.20771 0.000001000.00000 82 D36 -0.01661 0.21483 0.000001000.00000 83 D37 0.00000 0.21179 0.000001000.00000 84 D38 0.00000 0.20362 0.000001000.00000 85 D39 -0.00368 0.21074 0.000001000.00000 86 D40 0.01293 0.20771 0.000001000.00000 87 D41 -0.05581 -0.09743 0.000001000.00000 88 D42 -0.05443 -0.09654 0.000001000.00000 RFO step: Lambda0=5.851244194D-03 Lambda=-4.23393105D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02994944 RMS(Int)= 0.00059797 Iteration 2 RMS(Cart)= 0.00063548 RMS(Int)= 0.00019686 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00019686 ClnCor: largest displacement from symmetrization is 1.75D-01 for atom 16. 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 2.03069 -0.00016 0.00000 -0.00285 -0.00285 2.02783 R2 2.02996 0.00008 0.00000 -0.00037 -0.00037 2.02959 R3 2.61390 -0.00034 0.00000 -0.00139 -0.00137 2.61253 R4 2.03555 -0.00085 0.00000 -0.00246 -0.00246 2.03309 R5 2.61390 -0.00034 0.00000 -0.00268 -0.00270 2.61121 R6 2.03069 -0.00016 0.00000 -0.00285 -0.00285 2.02783 R7 2.02996 0.00008 0.00000 -0.00037 -0.00037 2.02959 R8 3.99061 0.00177 0.00000 0.07182 0.07182 4.06244 R9 2.03069 -0.00016 0.00000 -0.00285 -0.00285 2.02783 R10 2.02996 0.00008 0.00000 -0.00037 -0.00037 2.02959 R11 2.61390 -0.00034 0.00000 -0.00139 -0.00137 2.61253 R12 2.03555 -0.00085 0.00000 -0.00246 -0.00246 2.03309 R13 2.61390 -0.00034 0.00000 -0.00268 -0.00270 2.61121 R14 2.03069 -0.00016 0.00000 -0.00285 -0.00285 2.02783 R15 2.02996 0.00008 0.00000 -0.00037 -0.00037 2.02959 R16 3.99061 0.00177 0.00000 0.07182 0.07182 4.06244 A1 1.99733 0.00006 0.00000 0.00922 0.00886 2.00619 A2 2.07229 -0.00002 0.00000 0.00646 0.00602 2.07832 A3 2.08404 0.00007 0.00000 0.00845 0.00816 2.09220 A4 2.05681 -0.00088 0.00000 0.00145 0.00137 2.05818 A5 2.11249 0.00167 0.00000 0.00925 0.00890 2.12139 A6 2.05681 -0.00088 0.00000 -0.00043 -0.00053 2.05628 A7 2.07229 -0.00002 0.00000 0.00253 0.00207 2.07436 A8 2.08404 0.00007 0.00000 0.01308 0.01272 2.09676 A9 1.81395 -0.00032 0.00000 -0.02174 -0.02210 1.79186 A10 1.99733 0.00006 0.00000 0.00973 0.00936 2.00669 A11 1.60625 -0.00030 0.00000 -0.01286 -0.01278 1.59346 A12 1.76353 0.00041 0.00000 -0.01291 -0.01262 1.75091 A13 1.60625 -0.00030 0.00000 -0.01861 -0.01852 1.58773 A14 1.76353 0.00041 0.00000 -0.00864 -0.00838 1.75514 A15 1.81395 -0.00032 0.00000 -0.01798 -0.01830 1.79566 A16 1.99733 0.00006 0.00000 0.00922 0.00886 2.00619 A17 2.07229 -0.00002 0.00000 0.00646 0.00602 2.07832 A18 2.08404 0.00007 0.00000 0.00845 0.00816 2.09220 A19 2.05681 -0.00088 0.00000 0.00145 0.00137 2.05818 A20 2.11249 0.00167 0.00000 0.00925 0.00890 2.12139 A21 2.05681 -0.00088 0.00000 -0.00043 -0.00053 2.05628 A22 2.07229 -0.00002 0.00000 0.00253 0.00207 2.07436 A23 2.08404 0.00007 0.00000 0.01308 0.01272 2.09676 A24 1.99733 0.00006 0.00000 0.00973 0.00936 2.00669 A25 1.60625 -0.00030 0.00000 -0.01861 -0.01852 1.58773 A26 1.76353 0.00041 0.00000 -0.00864 -0.00838 1.75514 A27 1.81395 -0.00032 0.00000 -0.01798 -0.01830 1.79566 A28 1.81395 -0.00032 0.00000 -0.02174 -0.02210 1.79186 A29 1.60625 -0.00030 0.00000 -0.01286 -0.01278 1.59346 A30 1.76353 0.00041 0.00000 -0.01291 -0.01262 1.75091 D1 2.87291 0.00076 0.00000 0.01479 0.01495 2.88786 D2 -0.63284 0.00026 0.00000 0.04615 0.04625 -0.58659 D3 0.28499 0.00054 0.00000 -0.03527 -0.03543 0.24957 D4 3.06243 0.00003 0.00000 -0.00391 -0.00413 3.05830 D5 0.63284 -0.00026 0.00000 -0.08463 -0.08471 0.54813 D6 -3.06243 -0.00003 0.00000 -0.03207 -0.03180 -3.09423 D7 -1.11655 0.00029 0.00000 -0.05708 -0.05703 -1.17358 D8 -2.87291 -0.00076 0.00000 -0.05289 -0.05306 -2.92597 D9 -0.28499 -0.00054 0.00000 -0.00033 -0.00016 -0.28515 D10 1.66089 -0.00021 0.00000 -0.02534 -0.02538 1.63550 D11 2.09950 -0.00017 0.00000 0.04125 0.04129 2.14079 D12 -2.16982 -0.00013 0.00000 0.04525 0.04522 -2.12461 D13 0.00000 0.00000 0.00000 0.04357 0.04350 0.04350 D14 0.00000 0.00000 0.00000 0.04661 0.04662 0.04662 D15 2.01386 0.00004 0.00000 0.05061 0.05055 2.06441 D16 -2.09950 0.00017 0.00000 0.04893 0.04883 -2.05067 D17 -2.01386 -0.00004 0.00000 0.04131 0.04142 -1.97244 D18 0.00000 0.00000 0.00000 0.04531 0.04535 0.04535 D19 2.16982 0.00013 0.00000 0.04363 0.04363 2.21345 D20 -1.66089 0.00021 0.00000 -0.01597 -0.01604 -1.67692 D21 1.11655 -0.00029 0.00000 0.01539 0.01526 1.13181 D22 2.87291 0.00076 0.00000 0.01479 0.01495 2.88786 D23 -0.63284 0.00026 0.00000 0.04615 0.04625 -0.58659 D24 0.28499 0.00054 0.00000 -0.03527 -0.03543 0.24957 D25 3.06243 0.00003 0.00000 -0.00391 -0.00413 3.05830 D26 0.63284 -0.00026 0.00000 -0.08463 -0.08471 0.54813 D27 -3.06243 -0.00003 0.00000 -0.03207 -0.03180 -3.09423 D28 -2.87291 -0.00076 0.00000 -0.05289 -0.05306 -2.92597 D29 -0.28499 -0.00054 0.00000 -0.00033 -0.00016 -0.28515 D30 -1.66089 0.00021 0.00000 -0.01597 -0.01604 -1.67692 D31 1.11655 -0.00029 0.00000 0.01539 0.01526 1.13181 D32 2.09950 -0.00017 0.00000 0.04125 0.04129 2.14079 D33 0.00000 0.00000 0.00000 0.04661 0.04662 0.04662 D34 -2.01386 -0.00004 0.00000 0.04131 0.04142 -1.97244 D35 -2.16982 -0.00013 0.00000 0.04525 0.04522 -2.12461 D36 2.01386 0.00004 0.00000 0.05061 0.05055 2.06441 D37 0.00000 0.00000 0.00000 0.04531 0.04535 0.04535 D38 0.00000 0.00000 0.00000 0.04357 0.04350 0.04350 D39 -2.09950 0.00017 0.00000 0.04893 0.04883 -2.05067 D40 2.16982 0.00013 0.00000 0.04363 0.04363 2.21345 D41 -1.11655 0.00029 0.00000 -0.05708 -0.05703 -1.17358 D42 1.66089 -0.00021 0.00000 -0.02534 -0.02538 1.63550 Item Value Threshold Converged? Maximum Force 0.001771 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.085063 0.001800 NO RMS Displacement 0.030120 0.001200 NO Predicted change in Energy=-8.865181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986173 3.715240 -1.764501 2 1 0 0.219211 3.976567 -1.060949 3 1 0 1.147110 4.433389 -2.546719 4 6 0 1.267165 2.380026 -1.987045 5 1 0 1.855899 2.126240 -2.851033 6 6 0 1.165935 1.441927 -0.977556 7 1 0 0.432300 1.586591 -0.207907 8 1 0 1.431489 0.418144 -1.164247 9 6 0 2.750765 2.013518 0.357739 10 1 0 2.054500 2.121649 1.167078 11 1 0 3.329118 1.108700 0.375575 12 6 0 3.265188 3.147893 -0.242128 13 1 0 4.126318 3.035594 -0.877214 14 6 0 2.514842 4.301011 -0.371138 15 1 0 1.780038 4.527121 0.377491 16 1 0 2.921724 5.155007 -0.879707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073083 0.000000 3 H 1.074013 1.810302 0.000000 4 C 1.382490 2.122453 2.131654 0.000000 5 H 2.112319 3.050714 2.432679 1.075867 0.000000 6 C 2.412374 2.706962 3.378087 1.381791 2.110510 7 H 2.694607 2.546581 3.753033 2.119404 3.050241 8 H 3.380747 3.760674 4.256090 2.133771 2.437820 9 C 3.242460 3.503571 4.106503 2.798823 3.333123 10 H 3.503571 3.431197 4.467638 3.261158 4.023019 11 H 4.106503 4.467638 4.935030 3.383769 3.690090 12 C 2.798823 3.261158 3.383769 2.761603 3.136280 13 H 3.333123 4.023019 3.690090 3.136280 3.142879 14 C 2.149748 2.418889 2.573202 2.803219 3.363586 15 H 2.424356 2.192807 2.993390 3.234824 4.024096 16 H 2.569465 2.953836 2.539472 3.415302 3.767696 6 7 8 9 10 6 C 0.000000 7 H 1.073083 0.000000 8 H 1.074013 1.810590 0.000000 9 C 2.149748 2.424356 2.569465 0.000000 10 H 2.418889 2.192807 2.953836 1.073083 0.000000 11 H 2.573202 2.993390 2.539472 1.074013 1.810302 12 C 2.803219 3.234824 3.415302 1.382490 2.122453 13 H 3.363586 4.024096 3.767696 2.112319 3.050714 14 C 3.218952 3.425157 4.108446 2.412374 2.706962 15 H 3.425157 3.287218 4.402515 2.694607 2.546581 16 H 4.108446 4.402515 4.973895 3.380747 3.760674 11 12 13 14 15 11 H 0.000000 12 C 2.131654 0.000000 13 H 2.432679 1.075867 0.000000 14 C 3.378087 1.381791 2.110510 0.000000 15 H 3.753033 2.119404 3.050241 1.073083 0.000000 16 H 4.256090 2.133771 2.437820 1.074013 1.810590 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=C02V [SGV(C2H2),X(C4H8)] 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 1.104767 -1.186540 0.160281 2 1 0 1.144946 -1.277645 1.228734 3 1 0 1.307504 -2.092621 -0.379551 4 6 0 1.380295 0.037396 -0.420534 5 1 0 1.570242 0.061352 -1.479229 6 6 0 1.044250 1.224726 0.201290 7 1 0 1.047375 1.266672 1.273549 8 1 0 1.229436 2.161804 -0.289725 9 6 0 -1.104767 1.186540 0.160281 10 1 0 -1.144946 1.277645 1.228734 11 1 0 -1.307504 2.092621 -0.379551 12 6 0 -1.380295 -0.037396 -0.420534 13 1 0 -1.570242 -0.061352 -1.479229 14 6 0 -1.044250 -1.224726 0.201290 15 1 0 -1.047375 -1.266672 1.273549 16 1 0 -1.229436 -2.161804 -0.289725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5281839 3.7570009 2.3826903 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 228.7739063650 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) = -231.602503625 A.U. after 12 cycles Convg = 0.8523D-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 0.003358764 -0.001397987 0.000055640 2 1 -0.000535971 0.000056604 0.000257160 3 1 -0.000998456 -0.000613639 -0.000413195 4 6 -0.006288744 -0.000655133 -0.000314827 5 1 0.001240406 0.000404559 0.000716615 6 6 0.002772837 0.001415697 -0.001528646 7 1 -0.000939868 -0.000289746 0.000156211 8 1 -0.000415629 0.000326834 -0.000492469 9 6 0.000067946 0.000532757 -0.003598654 10 1 -0.000229367 0.000136641 0.000534154 11 1 0.000608079 0.000712207 0.000816821 12 6 0.000851902 0.002027913 0.005936198 13 1 -0.000867824 -0.000498634 -0.001101843 14 6 0.000974287 -0.002361829 -0.002345657 15 1 -0.000024337 0.000533204 0.000840718 16 1 0.000425973 -0.000329446 0.000481774 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288744 RMS 0.001719682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002184928 RMS 0.000688624 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 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00008 0.01418 0.01528 0.01954 0.02170 Eigenvalues --- 0.04028 0.04043 0.05237 0.05372 0.06286 Eigenvalues --- 0.06374 0.06551 0.06584 0.06709 0.07044 Eigenvalues --- 0.07881 0.08101 0.08170 0.08263 0.08663 Eigenvalues --- 0.09720 0.09996 0.15136 0.15149 0.15758 Eigenvalues --- 0.17274 0.19139 0.30767 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34503 Eigenvalues --- 0.34547 0.34598 0.38551 0.40562 0.41329 Eigenvalues --- 0.42243 0.483411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D15 1 0.21831 0.21831 0.21703 0.21703 0.21190 D36 D11 D32 D18 D37 1 0.21190 0.21101 0.21101 0.21062 0.21062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00512 -0.00029 0.00008 2 R2 0.00409 -0.00120 0.00000 0.01418 3 R3 0.05346 -0.00490 0.00161 0.01528 4 R4 0.00000 0.00330 0.00000 0.01954 5 R5 -0.05306 -0.01348 -0.00059 0.02170 6 R6 -0.00301 0.00637 0.00000 0.04028 7 R7 -0.00409 -0.00178 0.00000 0.04043 8 R8 0.58243 -0.00304 0.00032 0.05237 9 R9 -0.00301 0.00512 0.00000 0.05372 10 R10 -0.00409 -0.00120 -0.00058 0.06286 11 R11 -0.05346 -0.00490 0.00000 0.06374 12 R12 0.00000 0.00330 -0.00030 0.06551 13 R13 0.05306 -0.01348 0.00037 0.06584 14 R14 0.00301 0.00637 0.00000 0.06709 15 R15 0.00409 -0.00178 0.00017 0.07044 16 R16 -0.58243 -0.00304 0.00000 0.07881 17 A1 -0.01988 -0.00498 -0.00023 0.08101 18 A2 -0.01376 0.01595 0.00000 0.08170 19 A3 -0.04187 -0.02835 0.00015 0.08263 20 A4 -0.00595 0.00407 0.00000 0.08663 21 A5 -0.00277 0.00027 0.00000 0.09720 22 A6 0.00870 -0.00053 -0.00002 0.09996 23 A7 0.01229 -0.01089 0.00000 0.15136 24 A8 0.04293 0.00291 -0.00032 0.15149 25 A9 -0.10970 0.00487 0.00000 0.15758 26 A10 0.01990 -0.00149 0.00259 0.17274 27 A11 -0.00039 0.01184 0.00014 0.19139 28 A12 -0.04244 0.00260 0.00120 0.30767 29 A13 -0.00067 -0.02265 0.00000 0.34437 30 A14 -0.04218 0.03283 0.00000 0.34437 31 A15 -0.10967 0.02598 0.00007 0.34437 32 A16 0.01988 -0.00498 0.00000 0.34441 33 A17 0.01376 0.01595 0.00000 0.34441 34 A18 0.04187 -0.02835 -0.00014 0.34441 35 A19 0.00595 0.00407 0.00058 0.34503 36 A20 0.00277 0.00027 0.00124 0.34547 37 A21 -0.00870 -0.00053 0.00000 0.34598 38 A22 -0.01229 -0.01089 0.00000 0.38551 39 A23 -0.04293 0.00291 -0.00030 0.40562 40 A24 -0.01990 -0.00149 0.00077 0.41329 41 A25 0.00067 -0.02265 0.00000 0.42243 42 A26 0.04218 0.03283 -0.00520 0.48341 43 A27 0.10967 0.02598 0.000001000.00000 44 A28 0.10970 0.00487 0.000001000.00000 45 A29 0.00039 0.01184 0.000001000.00000 46 A30 0.04244 0.00260 0.000001000.00000 47 D1 -0.00693 -0.13910 0.000001000.00000 48 D2 -0.00534 -0.12621 0.000001000.00000 49 D3 0.16463 -0.09959 0.000001000.00000 50 D4 0.16622 -0.08671 0.000001000.00000 51 D5 -0.00588 -0.03992 0.000001000.00000 52 D6 0.16574 -0.06135 0.000001000.00000 53 D7 0.05565 -0.05342 0.000001000.00000 54 D8 -0.00697 -0.02620 0.000001000.00000 55 D9 0.16465 -0.04764 0.000001000.00000 56 D10 0.05455 -0.03970 0.000001000.00000 57 D11 -0.00445 0.21101 0.000001000.00000 58 D12 0.01118 0.20460 0.000001000.00000 59 D13 -0.00181 0.19672 0.000001000.00000 60 D14 0.00001 0.21831 0.000001000.00000 61 D15 0.01565 0.21190 0.000001000.00000 62 D16 0.00266 0.20402 0.000001000.00000 63 D17 -0.01547 0.21703 0.000001000.00000 64 D18 0.00016 0.21062 0.000001000.00000 65 D19 -0.01283 0.20274 0.000001000.00000 66 D20 -0.05493 -0.14548 0.000001000.00000 67 D21 -0.05652 -0.13259 0.000001000.00000 68 D22 0.00693 -0.13910 0.000001000.00000 69 D23 0.00534 -0.12621 0.000001000.00000 70 D24 -0.16463 -0.09959 0.000001000.00000 71 D25 -0.16622 -0.08671 0.000001000.00000 72 D26 0.00588 -0.03992 0.000001000.00000 73 D27 -0.16574 -0.06135 0.000001000.00000 74 D28 0.00697 -0.02620 0.000001000.00000 75 D29 -0.16465 -0.04764 0.000001000.00000 76 D30 0.05493 -0.14548 0.000001000.00000 77 D31 0.05652 -0.13259 0.000001000.00000 78 D32 0.00445 0.21101 0.000001000.00000 79 D33 -0.00001 0.21831 0.000001000.00000 80 D34 0.01547 0.21703 0.000001000.00000 81 D35 -0.01118 0.20460 0.000001000.00000 82 D36 -0.01565 0.21190 0.000001000.00000 83 D37 -0.00016 0.21062 0.000001000.00000 84 D38 0.00181 0.19672 0.000001000.00000 85 D39 -0.00266 0.20402 0.000001000.00000 86 D40 0.01283 0.20274 0.000001000.00000 87 D41 -0.05565 -0.05342 0.000001000.00000 88 D42 -0.05455 -0.03970 0.000001000.00000 RFO step: Lambda0=3.309345973D-04 Lambda=-3.02137235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13069751 RMS(Int)= 0.01786074 Iteration 2 RMS(Cart)= 0.01911177 RMS(Int)= 0.00260161 Iteration 3 RMS(Cart)= 0.00020998 RMS(Int)= 0.00259479 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00259479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00057 0.00000 0.00822 0.00822 2.03605 R2 2.02959 -0.00026 0.00000 -0.00154 -0.00154 2.02805 R3 2.61253 -0.00199 0.00000 -0.00671 -0.00727 2.60525 R4 2.03309 0.00001 0.00000 0.00541 0.00541 2.03851 R5 2.61121 -0.00218 0.00000 -0.01709 -0.01621 2.59499 R6 2.02783 0.00072 0.00000 0.00997 0.00997 2.03781 R7 2.02959 -0.00033 0.00000 -0.00236 -0.00236 2.02723 R8 4.06244 0.00125 0.00000 -0.03282 -0.03302 4.02942 R9 2.02783 0.00057 0.00000 0.00822 0.00822 2.03605 R10 2.02959 -0.00026 0.00000 -0.00154 -0.00154 2.02805 R11 2.61253 -0.00199 0.00000 -0.00671 -0.00727 2.60525 R12 2.03309 0.00001 0.00000 0.00541 0.00541 2.03851 R13 2.61121 -0.00218 0.00000 -0.01709 -0.01621 2.59499 R14 2.02783 0.00072 0.00000 0.00997 0.00997 2.03781 R15 2.02959 -0.00033 0.00000 -0.00236 -0.00236 2.02723 R16 4.06244 0.00125 0.00000 -0.03282 -0.03302 4.02942 A1 2.00619 0.00003 0.00000 -0.00993 -0.01093 1.99526 A2 2.07832 0.00007 0.00000 0.01777 0.01770 2.09602 A3 2.09220 -0.00055 0.00000 -0.04004 -0.03946 2.05274 A4 2.05818 -0.00045 0.00000 0.00308 0.00459 2.06278 A5 2.12139 0.00028 0.00000 -0.00350 -0.00820 2.11319 A6 2.05628 -0.00016 0.00000 -0.00104 0.00140 2.05768 A7 2.07436 -0.00009 0.00000 -0.01480 -0.01437 2.05999 A8 2.09676 -0.00035 0.00000 -0.00197 -0.00156 2.09519 A9 1.79186 0.00046 0.00000 0.01697 0.01012 1.80197 A10 2.00669 0.00003 0.00000 -0.00563 -0.00651 2.00018 A11 1.59346 -0.00014 0.00000 0.02006 0.02050 1.61397 A12 1.75091 0.00054 0.00000 0.00888 0.01350 1.76441 A13 1.58773 -0.00027 0.00000 -0.02122 -0.01781 1.56991 A14 1.75514 0.00079 0.00000 0.04606 0.05057 1.80571 A15 1.79566 0.00044 0.00000 0.04189 0.03188 1.82754 A16 2.00619 0.00003 0.00000 -0.00993 -0.01093 1.99526 A17 2.07832 0.00007 0.00000 0.01777 0.01770 2.09602 A18 2.09220 -0.00055 0.00000 -0.04004 -0.03946 2.05274 A19 2.05818 -0.00045 0.00000 0.00308 0.00459 2.06278 A20 2.12139 0.00028 0.00000 -0.00350 -0.00820 2.11319 A21 2.05628 -0.00016 0.00000 -0.00104 0.00140 2.05768 A22 2.07436 -0.00009 0.00000 -0.01480 -0.01437 2.05999 A23 2.09676 -0.00035 0.00000 -0.00197 -0.00156 2.09519 A24 2.00669 0.00003 0.00000 -0.00563 -0.00651 2.00018 A25 1.58773 -0.00027 0.00000 -0.02122 -0.01781 1.56991 A26 1.75514 0.00079 0.00000 0.04606 0.05057 1.80571 A27 1.79566 0.00044 0.00000 0.04189 0.03188 1.82754 A28 1.79186 0.00046 0.00000 0.01697 0.01012 1.80197 A29 1.59346 -0.00014 0.00000 0.02006 0.02050 1.61397 A30 1.75091 0.00054 0.00000 0.00888 0.01350 1.76441 D1 2.88786 0.00028 0.00000 -0.17205 -0.16942 2.71844 D2 -0.58659 -0.00089 0.00000 -0.17717 -0.17647 -0.76306 D3 0.24957 0.00127 0.00000 -0.09860 -0.09978 0.14979 D4 3.05830 0.00010 0.00000 -0.10373 -0.10683 2.95148 D5 0.54813 0.00127 0.00000 -0.00779 -0.00700 0.54113 D6 -3.09423 0.00036 0.00000 -0.05897 -0.05578 3.13317 D7 -1.17358 0.00119 0.00000 -0.03696 -0.03254 -1.20612 D8 -2.92597 0.00005 0.00000 -0.01216 -0.01344 -2.93941 D9 -0.28515 -0.00086 0.00000 -0.06334 -0.06222 -0.34737 D10 1.63550 -0.00003 0.00000 -0.04133 -0.03898 1.59652 D11 2.14079 -0.00012 0.00000 0.24067 0.24068 2.38146 D12 -2.12461 -0.00006 0.00000 0.23094 0.23071 -1.89389 D13 0.04350 -0.00018 0.00000 0.22167 0.22247 0.26597 D14 0.04662 -0.00005 0.00000 0.24790 0.24809 0.29471 D15 2.06441 0.00000 0.00000 0.23817 0.23812 2.30253 D16 -2.05067 -0.00012 0.00000 0.22890 0.22988 -1.82079 D17 -1.97244 -0.00011 0.00000 0.24839 0.24842 -1.72403 D18 0.04535 -0.00006 0.00000 0.23865 0.23845 0.28380 D19 2.21345 -0.00018 0.00000 0.22939 0.23021 2.44366 D20 -1.67692 0.00024 0.00000 -0.16666 -0.16535 -1.84228 D21 1.13181 -0.00093 0.00000 -0.17179 -0.17240 0.95941 D22 2.88786 0.00028 0.00000 -0.17205 -0.16942 2.71844 D23 -0.58659 -0.00089 0.00000 -0.17717 -0.17647 -0.76306 D24 0.24957 0.00127 0.00000 -0.09860 -0.09978 0.14979 D25 3.05830 0.00010 0.00000 -0.10373 -0.10683 2.95147 D26 0.54813 0.00127 0.00000 -0.00779 -0.00700 0.54113 D27 -3.09423 0.00036 0.00000 -0.05897 -0.05578 3.13317 D28 -2.92597 0.00005 0.00000 -0.01216 -0.01344 -2.93941 D29 -0.28515 -0.00086 0.00000 -0.06334 -0.06222 -0.34737 D30 -1.67692 0.00024 0.00000 -0.16666 -0.16535 -1.84228 D31 1.13181 -0.00093 0.00000 -0.17179 -0.17240 0.95941 D32 2.14079 -0.00012 0.00000 0.24067 0.24068 2.38146 D33 0.04662 -0.00005 0.00000 0.24790 0.24809 0.29471 D34 -1.97244 -0.00011 0.00000 0.24839 0.24842 -1.72403 D35 -2.12461 -0.00006 0.00000 0.23094 0.23071 -1.89389 D36 2.06441 0.00000 0.00000 0.23817 0.23812 2.30253 D37 0.04535 -0.00006 0.00000 0.23865 0.23845 0.28380 D38 0.04350 -0.00018 0.00000 0.22167 0.22247 0.26597 D39 -2.05067 -0.00012 0.00000 0.22890 0.22988 -1.82079 D40 2.21345 -0.00018 0.00000 0.22939 0.23021 2.44366 D41 -1.17358 0.00119 0.00000 -0.03696 -0.03254 -1.20612 D42 1.63550 -0.00003 0.00000 -0.04133 -0.03898 1.59652 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.398489 0.001800 NO RMS Displacement 0.144422 0.001200 NO Predicted change in Energy= 3.124044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.061712 3.708483 -1.840071 2 1 0 0.246045 4.090570 -1.248838 3 1 0 1.339170 4.333890 -2.666894 4 6 0 1.235079 2.348113 -1.981455 5 1 0 1.766604 1.989610 -2.848989 6 6 0 1.116948 1.502893 -0.905650 7 1 0 0.432574 1.776970 -0.118645 8 1 0 1.247588 0.446115 -1.035964 9 6 0 2.820932 1.983484 0.282657 10 1 0 2.208006 1.962111 1.168505 11 1 0 3.457238 1.127356 0.164704 12 6 0 3.269322 3.186863 -0.218817 13 1 0 4.162247 3.185699 -0.824080 14 6 0 2.433739 4.272892 -0.308539 15 1 0 1.648398 4.369911 0.424053 16 1 0 2.802172 5.203656 -0.694237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077433 0.000000 3 H 1.073198 1.806934 0.000000 4 C 1.378641 2.133324 2.103324 0.000000 5 H 2.114075 3.047396 2.389876 1.078731 0.000000 6 C 2.396001 2.751786 3.341543 1.373211 2.106065 7 H 2.662680 2.581642 3.722006 2.107197 3.046248 8 H 3.365142 3.785559 4.217003 2.124078 2.436968 9 C 3.252145 3.662695 4.052145 2.788205 3.304369 10 H 3.662695 3.771362 4.592439 3.319311 4.041763 11 H 4.052145 4.592439 4.773470 3.321782 3.561470 12 C 2.788205 3.319311 3.321782 2.819315 3.257205 13 H 3.304369 4.041763 3.561470 3.257205 3.357082 14 C 2.132277 2.388180 2.600700 2.817837 3.480278 15 H 2.430627 2.200725 3.106586 3.169380 4.048779 16 H 2.564698 2.842591 2.605426 3.502404 4.005677 6 7 8 9 10 6 C 0.000000 7 H 1.078362 0.000000 8 H 1.072766 1.810220 0.000000 9 C 2.132277 2.430627 2.564698 0.000000 10 H 2.388180 2.200725 2.842591 1.077433 0.000000 11 H 2.600700 3.106586 2.605426 1.073198 1.806934 12 C 2.817837 3.169380 3.502404 1.378641 2.133324 13 H 3.480278 4.048779 4.005677 2.114075 3.047396 14 C 3.124640 3.204738 4.071894 2.396001 2.751786 15 H 3.204738 2.914806 4.205767 2.662680 2.581642 16 H 4.071894 4.205767 5.016742 3.365142 3.785559 11 12 13 14 15 11 H 0.000000 12 C 2.103324 0.000000 13 H 2.389876 1.078731 0.000000 14 C 3.341543 1.373211 2.106065 0.000000 15 H 3.722006 2.107197 3.046248 1.078362 0.000000 16 H 4.217003 2.124078 2.436968 1.072766 1.810220 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 -1.176451 1.122531 0.051927 2 1 0 -1.309127 1.357196 1.095091 3 1 0 -1.400396 1.932717 -0.615306 4 6 0 -1.400574 -0.159770 -0.402081 5 1 0 -1.652354 -0.295340 -1.442219 6 6 0 -0.938210 -1.249242 0.294324 7 1 0 -0.866773 -1.171634 1.367514 8 1 0 -1.128742 -2.240060 -0.070101 9 6 0 1.176451 -1.122531 0.051927 10 1 0 1.309127 -1.357196 1.095091 11 1 0 1.400396 -1.932717 -0.615306 12 6 0 1.400574 0.159770 -0.402081 13 1 0 1.652354 0.295340 -1.442219 14 6 0 0.938210 1.249242 0.294324 15 1 0 0.866773 1.171634 1.367514 16 1 0 1.128742 2.240060 -0.070101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6049184 3.7265462 2.3949086 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 229.2518569776 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) = -231.599190606 A.U. after 12 cycles Convg = 0.6693D-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 -0.002269254 0.008312574 -0.000901497 2 1 0.003374522 -0.001788422 0.000693963 3 1 -0.001659865 0.002824411 -0.000541641 4 6 0.001466796 -0.001873583 -0.004310157 5 1 0.001995041 0.001408359 0.003065790 6 6 -0.003986081 -0.005413590 0.004627802 7 1 0.002163159 -0.001237851 -0.001148750 8 1 0.001574028 -0.001080204 0.000804320 9 6 -0.000952867 -0.007499001 0.004232977 10 1 -0.000459486 0.001052387 -0.003707936 11 1 -0.000040252 -0.002395141 0.002299462 12 6 0.004531282 0.000359093 -0.001891501 13 1 -0.003430166 -0.001045995 -0.001581956 14 6 -0.002956986 0.007166685 0.002550918 15 1 0.001272206 0.000370437 -0.002403212 16 1 -0.000622077 0.000839841 -0.001788581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008312574 RMS 0.003022080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008726515 RMS 0.002216291 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00257 0.01353 0.01599 0.01954 0.02215 Eigenvalues --- 0.03968 0.04106 0.05276 0.05346 0.06245 Eigenvalues --- 0.06443 0.06468 0.06690 0.06742 0.07072 Eigenvalues --- 0.07799 0.08061 0.08162 0.08311 0.08782 Eigenvalues --- 0.09951 0.10188 0.15087 0.15101 0.16266 Eigenvalues --- 0.17342 0.19442 0.30523 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34508 Eigenvalues --- 0.34571 0.34598 0.38503 0.40441 0.41366 Eigenvalues --- 0.42125 0.483571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D34 D17 D36 1 0.22653 0.22653 0.22270 0.22270 0.21932 D15 D16 D39 D37 D18 1 0.21932 0.21740 0.21740 0.21549 0.21549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 -0.00232 -0.00337 0.00257 2 R2 0.00410 0.00219 0.00000 0.01353 3 R3 0.05505 0.01209 0.00285 0.01599 4 R4 0.00000 -0.00023 0.00000 0.01954 5 R5 -0.05157 0.00257 -0.00385 0.02215 6 R6 -0.00301 -0.00044 0.00000 0.03968 7 R7 -0.00410 0.00049 0.00000 0.04106 8 R8 0.58307 0.00284 0.00139 0.05276 9 R9 -0.00301 -0.00232 0.00000 0.05346 10 R10 -0.00410 0.00219 -0.00112 0.06245 11 R11 -0.05505 0.01209 0.00154 0.06443 12 R12 0.00000 -0.00023 0.00000 0.06468 13 R13 0.05157 0.00257 0.00140 0.06690 14 R14 0.00301 -0.00044 0.00000 0.06742 15 R15 0.00410 0.00049 -0.00100 0.07072 16 R16 -0.58307 0.00284 0.00000 0.07799 17 A1 -0.02195 -0.00429 0.00154 0.08061 18 A2 -0.02000 0.01625 0.00000 0.08162 19 A3 -0.04454 -0.01281 0.00014 0.08311 20 A4 0.00106 0.00037 0.00000 0.08782 21 A5 -0.01522 -0.00448 0.00000 0.09951 22 A6 0.01425 -0.00097 0.00078 0.10188 23 A7 0.01123 -0.01466 0.00000 0.15087 24 A8 0.04987 0.02324 -0.00127 0.15101 25 A9 -0.11018 -0.02401 0.00000 0.16266 26 A10 0.02194 0.00168 -0.00431 0.17342 27 A11 0.00124 0.01540 -0.00002 0.19442 28 A12 -0.04513 -0.01103 0.00293 0.30523 29 A13 -0.00060 -0.02344 0.00000 0.34437 30 A14 -0.04383 0.03067 0.00000 0.34437 31 A15 -0.10951 -0.00430 0.00039 0.34437 32 A16 0.02195 -0.00429 0.00000 0.34441 33 A17 0.02000 0.01625 0.00000 0.34441 34 A18 0.04454 -0.01281 0.00028 0.34441 35 A19 -0.00106 0.00037 -0.00153 0.34508 36 A20 0.01522 -0.00448 -0.00511 0.34571 37 A21 -0.01425 -0.00097 0.00000 0.34598 38 A22 -0.01123 -0.01466 0.00000 0.38503 39 A23 -0.04987 0.02324 0.00539 0.40441 40 A24 -0.02194 0.00168 -0.01138 0.41366 41 A25 0.00060 -0.02344 0.00000 0.42125 42 A26 0.04383 0.03067 0.01306 0.48357 43 A27 0.10951 -0.00430 0.000001000.00000 44 A28 0.11018 -0.02401 0.000001000.00000 45 A29 -0.00124 0.01540 0.000001000.00000 46 A30 0.04513 -0.01103 0.000001000.00000 47 D1 -0.00702 -0.06649 0.000001000.00000 48 D2 -0.00387 -0.08348 0.000001000.00000 49 D3 0.16211 -0.06330 0.000001000.00000 50 D4 0.16526 -0.08028 0.000001000.00000 51 D5 -0.00772 -0.07780 0.000001000.00000 52 D6 0.16241 -0.05732 0.000001000.00000 53 D7 0.05127 -0.07710 0.000001000.00000 54 D8 -0.00703 -0.09448 0.000001000.00000 55 D9 0.16309 -0.07400 0.000001000.00000 56 D10 0.05195 -0.09378 0.000001000.00000 57 D11 -0.00797 0.21138 0.000001000.00000 58 D12 0.00972 0.20416 0.000001000.00000 59 D13 -0.01140 0.20224 0.000001000.00000 60 D14 0.00013 0.22653 0.000001000.00000 61 D15 0.01782 0.21932 0.000001000.00000 62 D16 -0.00330 0.21740 0.000001000.00000 63 D17 -0.01633 0.22270 0.000001000.00000 64 D18 0.00136 0.21549 0.000001000.00000 65 D19 -0.01976 0.21357 0.000001000.00000 66 D20 -0.05521 -0.09177 0.000001000.00000 67 D21 -0.05836 -0.10876 0.000001000.00000 68 D22 0.00702 -0.06649 0.000001000.00000 69 D23 0.00387 -0.08348 0.000001000.00000 70 D24 -0.16211 -0.06330 0.000001000.00000 71 D25 -0.16526 -0.08028 0.000001000.00000 72 D26 0.00772 -0.07780 0.000001000.00000 73 D27 -0.16241 -0.05732 0.000001000.00000 74 D28 0.00703 -0.09448 0.000001000.00000 75 D29 -0.16309 -0.07400 0.000001000.00000 76 D30 0.05521 -0.09177 0.000001000.00000 77 D31 0.05836 -0.10876 0.000001000.00000 78 D32 0.00797 0.21138 0.000001000.00000 79 D33 -0.00013 0.22653 0.000001000.00000 80 D34 0.01633 0.22270 0.000001000.00000 81 D35 -0.00972 0.20416 0.000001000.00000 82 D36 -0.01782 0.21932 0.000001000.00000 83 D37 -0.00136 0.21549 0.000001000.00000 84 D38 0.01140 0.20224 0.000001000.00000 85 D39 0.00330 0.21740 0.000001000.00000 86 D40 0.01976 0.21357 0.000001000.00000 87 D41 -0.05127 -0.07710 0.000001000.00000 88 D42 -0.05195 -0.09378 0.000001000.00000 RFO step: Lambda0=4.893256053D-03 Lambda=-2.18405186D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13797722 RMS(Int)= 0.05056044 Iteration 2 RMS(Cart)= 0.06174498 RMS(Int)= 0.00475655 Iteration 3 RMS(Cart)= 0.00191948 RMS(Int)= 0.00452709 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00452709 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00452709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03605 -0.00281 0.00000 -0.01189 -0.01189 2.02416 R2 2.02805 0.00163 0.00000 0.00694 0.00694 2.03499 R3 2.60525 0.00873 0.00000 0.03704 0.03712 2.64238 R4 2.03851 -0.00195 0.00000 -0.00458 -0.00458 2.03393 R5 2.59499 0.00767 0.00000 0.02093 0.02070 2.61569 R6 2.03781 -0.00253 0.00000 -0.00849 -0.00849 2.02932 R7 2.02723 0.00116 0.00000 0.00322 0.00322 2.03046 R8 4.02942 -0.00182 0.00000 0.00801 0.00810 4.03752 R9 2.03605 -0.00281 0.00000 -0.01189 -0.01189 2.02416 R10 2.02805 0.00163 0.00000 0.00694 0.00694 2.03499 R11 2.60525 0.00873 0.00000 0.03704 0.03712 2.64238 R12 2.03851 -0.00195 0.00000 -0.00458 -0.00458 2.03393 R13 2.59499 0.00767 0.00000 0.02093 0.02070 2.61569 R14 2.03781 -0.00253 0.00000 -0.00849 -0.00849 2.02932 R15 2.02723 0.00116 0.00000 0.00322 0.00322 2.03046 R16 4.02942 -0.00182 0.00000 0.00801 0.00810 4.03752 A1 1.99526 -0.00042 0.00000 -0.00513 -0.00609 1.98917 A2 2.09602 0.00005 0.00000 0.02306 0.02395 2.11997 A3 2.05274 0.00119 0.00000 -0.00234 0.00002 2.05277 A4 2.06278 -0.00208 0.00000 -0.00652 -0.00361 2.05917 A5 2.11319 0.00370 0.00000 -0.00264 -0.01213 2.10106 A6 2.05768 -0.00159 0.00000 -0.00589 -0.00218 2.05549 A7 2.05999 -0.00041 0.00000 -0.02434 -0.02490 2.03509 A8 2.09519 0.00177 0.00000 0.05325 0.05434 2.14954 A9 1.80197 -0.00144 0.00000 -0.05186 -0.06435 1.73763 A10 2.00018 -0.00036 0.00000 0.00614 0.00502 2.00521 A11 1.61397 0.00073 0.00000 0.02513 0.02599 1.63996 A12 1.76441 -0.00123 0.00000 -0.04020 -0.03099 1.73342 A13 1.56991 -0.00016 0.00000 -0.03979 -0.03459 1.53533 A14 1.80571 -0.00005 0.00000 0.03352 0.04112 1.84683 A15 1.82754 -0.00137 0.00000 -0.02114 -0.03767 1.78988 A16 1.99526 -0.00042 0.00000 -0.00513 -0.00609 1.98917 A17 2.09602 0.00005 0.00000 0.02306 0.02395 2.11997 A18 2.05274 0.00119 0.00000 -0.00234 0.00002 2.05277 A19 2.06278 -0.00208 0.00000 -0.00652 -0.00361 2.05917 A20 2.11319 0.00370 0.00000 -0.00264 -0.01213 2.10106 A21 2.05768 -0.00159 0.00000 -0.00589 -0.00218 2.05549 A22 2.05999 -0.00041 0.00000 -0.02434 -0.02490 2.03509 A23 2.09519 0.00177 0.00000 0.05325 0.05434 2.14954 A24 2.00018 -0.00036 0.00000 0.00614 0.00502 2.00521 A25 1.56991 -0.00016 0.00000 -0.03979 -0.03459 1.53533 A26 1.80571 -0.00005 0.00000 0.03352 0.04112 1.84683 A27 1.82754 -0.00137 0.00000 -0.02114 -0.03767 1.78988 A28 1.80197 -0.00144 0.00000 -0.05186 -0.06435 1.73763 A29 1.61397 0.00073 0.00000 0.02513 0.02599 1.63996 A30 1.76441 -0.00123 0.00000 -0.04020 -0.03099 1.73342 D1 2.71844 0.00211 0.00000 -0.02460 -0.02039 2.69806 D2 -0.76306 0.00188 0.00000 -0.07565 -0.07524 -0.83829 D3 0.14979 0.00070 0.00000 -0.05191 -0.05327 0.09652 D4 2.95148 0.00047 0.00000 -0.10296 -0.10812 2.84336 D5 0.54113 -0.00092 0.00000 -0.15328 -0.15185 0.38928 D6 3.13317 0.00092 0.00000 -0.08285 -0.07689 3.05628 D7 -1.20612 -0.00080 0.00000 -0.14460 -0.13883 -1.34496 D8 -2.93941 -0.00124 0.00000 -0.20430 -0.20685 3.13692 D9 -0.34737 0.00060 0.00000 -0.13388 -0.13188 -0.47926 D10 1.59652 -0.00112 0.00000 -0.19563 -0.19383 1.40269 D11 2.38146 -0.00118 0.00000 0.30229 0.30023 2.68169 D12 -1.89389 -0.00166 0.00000 0.29021 0.28837 -1.60553 D13 0.26597 -0.00097 0.00000 0.29370 0.28963 0.55560 D14 0.29471 -0.00071 0.00000 0.32978 0.33047 0.62518 D15 2.30253 -0.00119 0.00000 0.31770 0.31861 2.62114 D16 -1.82079 -0.00050 0.00000 0.32119 0.31987 -1.50092 D17 -1.72403 -0.00033 0.00000 0.32319 0.32404 -1.39998 D18 0.28380 -0.00081 0.00000 0.31110 0.31218 0.59598 D19 2.44366 -0.00012 0.00000 0.31460 0.31344 2.75710 D20 -1.84228 0.00108 0.00000 -0.07777 -0.07826 -1.92053 D21 0.95941 0.00086 0.00000 -0.12882 -0.13310 0.82631 D22 2.71844 0.00211 0.00000 -0.02460 -0.02039 2.69806 D23 -0.76306 0.00188 0.00000 -0.07565 -0.07524 -0.83829 D24 0.14979 0.00070 0.00000 -0.05191 -0.05327 0.09652 D25 2.95147 0.00047 0.00000 -0.10296 -0.10812 2.84336 D26 0.54113 -0.00092 0.00000 -0.15328 -0.15185 0.38928 D27 3.13317 0.00092 0.00000 -0.08285 -0.07689 3.05628 D28 -2.93941 -0.00124 0.00000 -0.20430 -0.20685 3.13692 D29 -0.34737 0.00060 0.00000 -0.13388 -0.13188 -0.47926 D30 -1.84228 0.00108 0.00000 -0.07777 -0.07826 -1.92053 D31 0.95941 0.00086 0.00000 -0.12882 -0.13310 0.82631 D32 2.38146 -0.00118 0.00000 0.30229 0.30023 2.68169 D33 0.29471 -0.00071 0.00000 0.32978 0.33047 0.62518 D34 -1.72403 -0.00033 0.00000 0.32319 0.32404 -1.39998 D35 -1.89389 -0.00166 0.00000 0.29021 0.28837 -1.60553 D36 2.30253 -0.00119 0.00000 0.31770 0.31861 2.62114 D37 0.28380 -0.00081 0.00000 0.31110 0.31218 0.59598 D38 0.26597 -0.00097 0.00000 0.29370 0.28963 0.55560 D39 -1.82079 -0.00050 0.00000 0.32119 0.31987 -1.50092 D40 2.44366 -0.00012 0.00000 0.31460 0.31344 2.75710 D41 -1.20612 -0.00080 0.00000 -0.14460 -0.13883 -1.34496 D42 1.59652 -0.00112 0.00000 -0.19563 -0.19383 1.40269 Item Value Threshold Converged? Maximum Force 0.008727 0.000450 NO RMS Force 0.002216 0.000300 NO Maximum Displacement 0.541946 0.001800 NO RMS Displacement 0.191091 0.001200 NO Predicted change in Energy= 6.741490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160504 3.713886 -1.936356 2 1 0 0.327716 4.211932 -1.482751 3 1 0 1.598733 4.254302 -2.758277 4 6 0 1.255645 2.318947 -1.953618 5 1 0 1.837524 1.862107 -2.735380 6 6 0 1.042413 1.588365 -0.797464 7 1 0 0.463295 2.063756 -0.028167 8 1 0 1.028898 0.514211 -0.775114 9 6 0 2.906857 1.931441 0.187957 10 1 0 2.400981 1.771402 1.118451 11 1 0 3.548524 1.118356 -0.106670 12 6 0 3.247957 3.216231 -0.245829 13 1 0 4.077869 3.316599 -0.923775 14 6 0 2.313248 4.236664 -0.215080 15 1 0 1.490857 4.115148 0.464700 16 1 0 2.546753 5.255271 -0.464886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071140 0.000000 3 H 1.076870 1.801179 0.000000 4 C 1.398286 2.160129 2.123860 0.000000 5 H 2.127412 3.061090 2.404192 1.076308 0.000000 6 C 2.414304 2.804196 3.355816 1.384164 2.112500 7 H 2.617292 2.597857 3.679839 2.097690 3.042724 8 H 3.406424 3.829562 4.271525 2.167339 2.512636 9 C 3.277128 3.826731 3.973307 2.731850 3.113548 10 H 3.826731 4.125635 4.673052 3.324035 3.895859 11 H 3.973307 4.673052 4.546082 3.179612 3.223476 12 C 2.731850 3.324035 3.179612 2.773260 3.165571 13 H 3.113548 3.895859 3.223476 3.165571 3.227477 14 C 2.136564 2.355831 2.641722 2.796189 3.495246 15 H 2.456667 2.270425 3.227783 3.021576 3.928979 16 H 2.542199 2.654944 2.675878 3.536280 4.143876 6 7 8 9 10 6 C 0.000000 7 H 1.073868 0.000000 8 H 1.074471 1.810781 0.000000 9 C 2.136564 2.456667 2.542199 0.000000 10 H 2.355831 2.270425 2.654944 1.071140 0.000000 11 H 2.641722 3.227783 2.675878 1.076870 1.801179 12 C 2.796189 3.021576 3.536280 1.398286 2.160129 13 H 3.495246 3.928979 4.143876 2.127412 3.061090 14 C 2.994609 2.859859 3.977417 2.414304 2.804196 15 H 2.859859 2.346702 3.836312 2.617292 2.597857 16 H 3.977417 3.836312 4.987762 3.406424 3.829562 11 12 13 14 15 11 H 0.000000 12 C 2.123860 0.000000 13 H 2.404192 1.076308 0.000000 14 C 3.355816 1.384164 2.112500 0.000000 15 H 3.679839 2.097690 3.042724 1.073868 0.000000 16 H 4.271525 2.167339 2.512636 1.074471 1.810781 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 -1.354136 0.922609 -0.084716 2 1 0 -1.633012 1.260353 0.892780 3 1 0 -1.601549 1.612996 -0.873260 4 6 0 -1.315516 -0.438362 -0.403261 5 1 0 -1.444429 -0.719567 -1.434156 6 6 0 -0.676680 -1.335674 0.434969 7 1 0 -0.554183 -1.034231 1.458355 8 1 0 -0.684728 -2.398039 0.274332 9 6 0 1.354136 -0.922609 -0.084716 10 1 0 1.633012 -1.260353 0.892780 11 1 0 1.601549 -1.612996 -0.873260 12 6 0 1.315516 0.438362 -0.403261 13 1 0 1.444429 0.719567 -1.434156 14 6 0 0.676680 1.335674 0.434969 15 1 0 0.554183 1.034231 1.458355 16 1 0 0.684728 2.398039 0.274332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5492499 3.7848027 2.4780651 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 229.7038500010 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) = -231.589587004 A.U. after 13 cycles Convg = 0.2327D-08 -V/T = 2.0020 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 0.004507577 -0.009234411 0.000563876 2 1 -0.001951331 -0.002014832 0.003023902 3 1 -0.002103943 0.000553274 0.000452238 4 6 -0.007341224 0.005771274 0.002644147 5 1 -0.001006119 -0.000042527 0.000241376 6 6 0.003853948 0.001665400 -0.007747662 7 1 -0.002337895 -0.003018471 0.001465541 8 1 0.002615425 0.000947386 -0.002971333 9 6 0.001359124 0.007753096 -0.006629697 10 1 -0.002333326 0.003096689 0.001406178 11 1 -0.000438485 0.000088680 0.002176482 12 6 -0.003473111 -0.003040701 0.008537231 13 1 -0.000161320 0.000337301 0.000965687 14 6 0.006877611 -0.004375075 -0.003348130 15 1 -0.000560686 0.003750349 0.001531419 16 1 0.002493755 -0.002237432 -0.002311254 ------------------------------------------------------------------- Cartesian Forces: Max 0.009234411 RMS 0.003730887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008509502 RMS 0.002399377 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00350 0.01372 0.01701 0.01999 0.02295 Eigenvalues --- 0.03981 0.04066 0.05196 0.05462 0.06238 Eigenvalues --- 0.06447 0.06484 0.06593 0.06974 0.07164 Eigenvalues --- 0.07710 0.07965 0.07972 0.08128 0.08750 Eigenvalues --- 0.09629 0.09965 0.14775 0.14778 0.16299 Eigenvalues --- 0.17060 0.19629 0.30448 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34442 0.34508 Eigenvalues --- 0.34581 0.34598 0.37972 0.40009 0.41646 Eigenvalues --- 0.42135 0.483991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D33 D17 D34 D15 1 0.22889 0.22889 0.22886 0.22886 0.22167 D36 D18 D37 D16 D39 1 0.22167 0.22164 0.22164 0.20987 0.20987 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8004 Tangent TS vect // Eig F Eigenval 1 R1 0.00302 0.00000 0.00000 0.03981 2 R2 0.00411 0.00000 0.00000 0.01372 3 R3 0.05720 0.00204 -0.00460 0.01701 4 R4 0.00000 0.00000 0.00000 0.01999 5 R5 -0.05126 0.00100 0.00450 0.02295 6 R6 -0.00302 0.00000 -0.00920 0.00350 7 R7 -0.00411 0.00000 0.00000 0.04066 8 R8 0.58206 0.35952 -0.00030 0.05196 9 R9 -0.00302 0.00000 0.00000 0.05462 10 R10 -0.00411 0.00000 0.00252 0.06238 11 R11 -0.05720 -0.00204 0.00000 0.06447 12 R12 0.00000 0.00000 -0.00215 0.06484 13 R13 0.05126 -0.00100 0.00000 0.06593 14 R14 0.00302 0.00000 0.00110 0.06974 15 R15 0.00411 0.00000 -0.00417 0.07164 16 R16 -0.58206 -0.35952 0.00000 0.07710 17 A1 -0.02058 -0.04997 0.00000 0.07965 18 A2 -0.01981 -0.06903 0.00062 0.07972 19 A3 -0.03925 0.06660 0.00019 0.08128 20 A4 0.00889 0.01637 0.00000 0.08750 21 A5 -0.03041 0.00514 0.00000 0.09629 22 A6 0.02135 -0.01261 -0.00044 0.09965 23 A7 0.00337 0.05077 -0.00057 0.14775 24 A8 0.04709 -0.02711 0.00000 0.14778 25 A9 -0.10749 -0.08309 0.00000 0.16299 26 A10 0.02009 0.04397 0.00450 0.17060 27 A11 0.00115 0.04278 0.00044 0.19629 28 A12 -0.04469 -0.09550 -0.00121 0.30448 29 A13 -0.00271 0.07945 0.00000 0.34437 30 A14 -0.04408 -0.11163 0.00000 0.34437 31 A15 -0.10377 -0.04936 0.00019 0.34437 32 A16 0.02058 0.04997 0.00000 0.34441 33 A17 0.01981 0.06903 0.00000 0.34441 34 A18 0.03925 -0.06660 -0.00080 0.34442 35 A19 -0.00889 -0.01637 0.00040 0.34508 36 A20 0.03041 -0.00514 0.00307 0.34581 37 A21 -0.02135 0.01261 0.00000 0.34598 38 A22 -0.00337 -0.05077 0.00000 0.37972 39 A23 -0.04709 0.02711 -0.00478 0.40009 40 A24 -0.02009 -0.04397 -0.00428 0.41646 41 A25 0.00271 -0.07945 0.00000 0.42135 42 A26 0.04408 0.11163 -0.01663 0.48399 43 A27 0.10377 0.04936 0.000001000.00000 44 A28 0.10749 0.08309 0.000001000.00000 45 A29 -0.00115 -0.04278 0.000001000.00000 46 A30 0.04469 0.09550 0.000001000.00000 47 D1 -0.00689 0.11011 0.000001000.00000 48 D2 -0.00231 0.13219 0.000001000.00000 49 D3 0.16285 0.23093 0.000001000.00000 50 D4 0.16743 0.25302 0.000001000.00000 51 D5 -0.00877 0.04311 0.000001000.00000 52 D6 0.16409 0.21762 0.000001000.00000 53 D7 0.04660 0.02568 0.000001000.00000 54 D8 -0.00691 0.07152 0.000001000.00000 55 D9 0.16595 0.24603 0.000001000.00000 56 D10 0.04846 0.05410 0.000001000.00000 57 D11 -0.01356 0.05300 0.000001000.00000 58 D12 0.00318 0.11858 0.000001000.00000 59 D13 -0.02328 -0.03235 0.000001000.00000 60 D14 0.00070 0.00500 0.000001000.00000 61 D15 0.01743 0.07059 0.000001000.00000 62 D16 -0.00903 -0.08034 0.000001000.00000 63 D17 -0.01313 -0.03433 0.000001000.00000 64 D18 0.00361 0.03125 0.000001000.00000 65 D19 -0.02286 -0.11968 0.000001000.00000 66 D20 -0.05677 -0.02627 0.000001000.00000 67 D21 -0.06135 -0.04836 0.000001000.00000 68 D22 0.00689 -0.11011 0.000001000.00000 69 D23 0.00231 -0.13219 0.000001000.00000 70 D24 -0.16285 -0.23093 0.000001000.00000 71 D25 -0.16743 -0.25302 0.000001000.00000 72 D26 0.00877 -0.04311 0.000001000.00000 73 D27 -0.16409 -0.21762 0.000001000.00000 74 D28 0.00691 -0.07152 0.000001000.00000 75 D29 -0.16595 -0.24603 0.000001000.00000 76 D30 0.05677 0.02627 0.000001000.00000 77 D31 0.06135 0.04836 0.000001000.00000 78 D32 0.01356 -0.05300 0.000001000.00000 79 D33 -0.00070 -0.00500 0.000001000.00000 80 D34 0.01313 0.03433 0.000001000.00000 81 D35 -0.00318 -0.11858 0.000001000.00000 82 D36 -0.01743 -0.07059 0.000001000.00000 83 D37 -0.00361 -0.03125 0.000001000.00000 84 D38 0.02328 0.03235 0.000001000.00000 85 D39 0.00903 0.08034 0.000001000.00000 86 D40 0.02286 0.11968 0.000001000.00000 87 D41 -0.04660 -0.02568 0.000001000.00000 88 D42 -0.04846 -0.05410 0.000001000.00000 RFO step: Lambda0=3.980994273D-02 Lambda=-9.25907182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10191344 RMS(Int)= 0.00414093 Iteration 2 RMS(Cart)= 0.00542026 RMS(Int)= 0.00133026 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00133025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02416 0.00186 0.00000 0.00425 0.00425 2.02841 R2 2.03499 -0.00092 0.00000 -0.00253 -0.00253 2.03246 R3 2.64238 -0.00851 0.00000 -0.01658 -0.01665 2.62573 R4 2.03393 -0.00070 0.00000 -0.00050 -0.00050 2.03343 R5 2.61569 -0.00776 0.00000 -0.00960 -0.00946 2.60623 R6 2.02932 0.00097 0.00000 0.00168 0.00168 2.03099 R7 2.03046 -0.00104 0.00000 -0.00147 -0.00147 2.02898 R8 4.03752 0.00216 0.00000 -0.01223 -0.01227 4.02525 R9 2.02416 0.00186 0.00000 0.00425 0.00425 2.02841 R10 2.03499 -0.00092 0.00000 -0.00253 -0.00253 2.03246 R11 2.64238 -0.00851 0.00000 -0.01654 -0.01661 2.62577 R12 2.03393 -0.00070 0.00000 -0.00050 -0.00050 2.03343 R13 2.61569 -0.00776 0.00000 -0.00958 -0.00945 2.60625 R14 2.02932 0.00097 0.00000 0.00168 0.00168 2.03099 R15 2.03046 -0.00104 0.00000 -0.00147 -0.00147 2.02898 R16 4.03752 0.00216 0.00000 -0.00545 -0.00550 4.03202 A1 1.98917 0.00080 0.00000 0.00586 0.00548 1.99465 A2 2.11997 0.00020 0.00000 -0.00949 -0.00942 2.11055 A3 2.05277 -0.00137 0.00000 -0.00149 -0.00040 2.05237 A4 2.05917 -0.00083 0.00000 -0.00427 -0.00339 2.05577 A5 2.10106 -0.00033 0.00000 0.01152 0.00883 2.10988 A6 2.05549 0.00063 0.00000 -0.00112 0.00007 2.05556 A7 2.03509 -0.00004 0.00000 0.00989 0.01004 2.04513 A8 2.14954 -0.00078 0.00000 -0.01963 -0.01924 2.13030 A9 1.73763 0.00240 0.00000 0.04061 0.03682 1.77445 A10 2.00521 0.00021 0.00000 -0.00238 -0.00275 2.00246 A11 1.63996 -0.00201 0.00000 -0.01728 -0.01708 1.62287 A12 1.73342 0.00074 0.00000 0.00167 0.00430 1.73772 A13 1.53533 -0.00080 0.00000 0.00543 0.00706 1.54239 A14 1.84683 -0.00026 0.00000 -0.02769 -0.02554 1.82129 A15 1.78988 0.00186 0.00000 0.03151 0.02659 1.81646 A16 1.98917 0.00080 0.00000 0.00492 0.00452 1.99369 A17 2.11997 0.00020 0.00000 -0.01079 -0.01068 2.10929 A18 2.05277 -0.00137 0.00000 -0.00023 0.00082 2.05359 A19 2.05917 -0.00083 0.00000 -0.00396 -0.00313 2.05603 A20 2.10106 -0.00033 0.00000 0.01161 0.00902 2.11008 A21 2.05549 0.00063 0.00000 -0.00136 -0.00022 2.05527 A22 2.03509 -0.00004 0.00000 0.01085 0.01103 2.04612 A23 2.14954 -0.00078 0.00000 -0.02014 -0.01969 2.12984 A24 2.00521 0.00021 0.00000 -0.00155 -0.00192 2.00329 A25 1.53533 -0.00080 0.00000 0.00692 0.00856 1.54389 A26 1.84683 -0.00026 0.00000 -0.02980 -0.02763 1.81920 A27 1.78988 0.00186 0.00000 0.03058 0.02562 1.81550 A28 1.73763 0.00240 0.00000 0.03904 0.03521 1.77284 A29 1.63996 -0.00201 0.00000 -0.01647 -0.01629 1.62367 A30 1.73342 0.00074 0.00000 -0.00013 0.00252 1.73594 D1 2.69806 0.00093 0.00000 0.02962 0.03092 2.72898 D2 -0.83829 -0.00041 0.00000 0.04639 0.04661 -0.79168 D3 0.09652 0.00147 0.00000 0.03824 0.03793 0.13445 D4 2.84336 0.00013 0.00000 0.05500 0.05361 2.89697 D5 0.38928 0.00342 0.00000 0.07594 0.07638 0.46566 D6 3.05628 0.00205 0.00000 0.04693 0.04864 3.10492 D7 -1.34496 0.00445 0.00000 0.07151 0.07327 -1.27168 D8 3.13692 0.00177 0.00000 0.09196 0.09130 -3.05496 D9 -0.47926 0.00040 0.00000 0.06296 0.06355 -0.41570 D10 1.40269 0.00280 0.00000 0.08754 0.08819 1.49088 D11 2.68169 -0.00228 0.00000 -0.15776 -0.15816 2.52353 D12 -1.60553 -0.00170 0.00000 -0.15350 -0.15372 -1.75924 D13 0.55560 -0.00246 0.00000 -0.15100 -0.15183 0.40377 D14 0.62518 -0.00218 0.00000 -0.17079 -0.17056 0.45461 D15 2.62114 -0.00160 0.00000 -0.16653 -0.16612 2.45502 D16 -1.50092 -0.00237 0.00000 -0.16403 -0.16423 -1.66515 D17 -1.39998 -0.00208 0.00000 -0.16488 -0.16473 -1.56471 D18 0.59598 -0.00150 0.00000 -0.16062 -0.16028 0.43570 D19 2.75710 -0.00227 0.00000 -0.15811 -0.15839 2.59871 D20 -1.92053 0.00119 0.00000 0.05523 0.05514 -1.86539 D21 0.82631 -0.00014 0.00000 0.07241 0.07123 0.89754 D22 2.69806 0.00093 0.00000 0.03170 0.03301 2.73106 D23 -0.83829 -0.00041 0.00000 0.04888 0.04910 -0.78919 D24 0.09652 0.00147 0.00000 0.04260 0.04229 0.13881 D25 2.84336 0.00013 0.00000 0.05978 0.05838 2.90174 D26 0.38928 0.00342 0.00000 0.07675 0.07721 0.46649 D27 3.05628 0.00205 0.00000 0.05104 0.05275 3.10904 D28 3.13692 0.00177 0.00000 0.09331 0.09265 -3.05361 D29 -0.47926 0.00040 0.00000 0.06761 0.06819 -0.41106 D30 -1.92053 0.00119 0.00000 0.05474 0.05466 -1.86587 D31 0.82631 -0.00014 0.00000 0.07150 0.07035 0.89665 D32 2.68169 -0.00228 0.00000 -0.15676 -0.15709 2.52460 D33 0.62518 -0.00218 0.00000 -0.17070 -0.17045 0.45472 D34 -1.39998 -0.00208 0.00000 -0.16552 -0.16539 -1.56537 D35 -1.60553 -0.00170 0.00000 -0.15126 -0.15143 -1.75695 D36 2.62114 -0.00160 0.00000 -0.16520 -0.16479 2.45635 D37 0.59598 -0.00150 0.00000 -0.16003 -0.15972 0.43626 D38 0.55560 -0.00246 0.00000 -0.15161 -0.15237 0.40323 D39 -1.50092 -0.00237 0.00000 -0.16555 -0.16573 -1.66665 D40 2.75710 -0.00227 0.00000 -0.16037 -0.16066 2.59644 D41 -1.34496 0.00445 0.00000 0.07199 0.07377 -1.27118 D42 1.40269 0.00280 0.00000 0.08856 0.08922 1.49191 Item Value Threshold Converged? Maximum Force 0.008510 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.288601 0.001800 NO RMS Displacement 0.101154 0.001200 NO Predicted change in Energy=-7.346972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107058 3.713518 -1.885780 2 1 0 0.286197 4.155172 -1.353525 3 1 0 1.465117 4.300586 -2.712771 4 6 0 1.244147 2.333341 -1.969204 5 1 0 1.811330 1.934395 -2.792014 6 6 0 1.081068 1.537033 -0.855033 7 1 0 0.445610 1.911035 -0.073104 8 1 0 1.150007 0.466699 -0.904501 9 6 0 2.860496 1.956132 0.238213 10 1 0 2.289542 1.866016 1.142677 11 1 0 3.501806 1.116826 0.035590 12 6 0 3.260090 3.201410 -0.231152 13 1 0 4.116850 3.241581 -0.880937 14 6 0 2.379310 4.262212 -0.263191 15 1 0 1.572665 4.253347 0.446981 16 1 0 2.676481 5.239315 -0.594509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073389 0.000000 3 H 1.075532 1.805145 0.000000 4 C 1.389476 2.148441 2.114657 0.000000 5 H 2.117201 3.054035 2.392698 1.076044 0.000000 6 C 2.408361 2.781181 3.352001 1.379159 2.107860 7 H 2.640503 2.588637 3.703673 2.100286 3.042731 8 H 3.392136 3.814790 4.250627 2.151001 2.480763 9 C 3.267154 3.741179 4.018937 2.761804 3.206790 10 H 3.739396 3.935054 4.633712 3.315877 3.964234 11 H 4.021106 4.636953 4.673107 3.255170 3.394330 12 C 2.763259 3.318648 3.254006 2.799714 3.203475 13 H 3.208003 3.966344 3.392461 3.203380 3.267472 14 C 2.133655 2.362500 2.614893 2.814182 3.483717 15 H 2.439257 2.215053 3.161934 3.103594 3.990688 16 H 2.541363 2.732202 2.614508 3.519383 4.062022 6 7 8 9 10 6 C 0.000000 7 H 1.074755 0.000000 8 H 1.073692 1.809282 0.000000 9 C 2.130069 2.435288 2.539681 0.000000 10 H 2.357855 2.209125 2.729022 1.073389 0.000000 11 H 2.613380 3.159576 2.614841 1.075532 1.804581 12 C 2.812031 3.100218 3.519162 1.389495 2.147708 13 H 3.481684 3.987599 4.062349 2.117380 3.053890 14 C 3.076087 3.050142 4.040839 2.408516 2.779618 15 H 3.052093 2.650881 4.042752 2.641834 2.587906 16 H 4.039816 4.040557 5.020367 3.392135 3.814012 11 12 13 14 15 11 H 0.000000 12 C 2.115437 0.000000 13 H 2.394345 1.076044 0.000000 14 C 3.353017 1.379166 2.107686 0.000000 15 H 3.705212 2.100913 3.043010 1.074755 0.000000 16 H 4.251248 2.150741 2.479444 1.073692 1.809763 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 -1.250582 1.051875 -0.011659 2 1 0 -1.435894 1.347211 1.003526 3 1 0 -1.477768 1.808918 -0.741072 4 6 0 -1.372613 -0.275842 -0.402707 5 1 0 -1.562985 -0.477075 -1.442483 6 6 0 -0.834722 -1.290955 0.360377 7 1 0 -0.724640 -1.107772 1.413670 8 1 0 -0.946286 -2.324948 0.093496 9 6 0 1.248895 -1.052148 -0.012056 10 1 0 1.432990 -1.346142 1.003740 11 1 0 1.478324 -1.810397 -0.739511 12 6 0 1.372289 0.275439 -0.403185 13 1 0 1.562179 0.476719 -1.443040 14 6 0 0.836689 1.291426 0.360361 15 1 0 0.727798 1.109792 1.414045 16 1 0 0.946548 2.324918 0.090844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631985 3.7628982 2.4264510 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 229.3753706679 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) = -231.596551584 A.U. after 14 cycles Convg = 0.5747D-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 0.001992211 -0.001660002 -0.001130393 2 1 -0.000129376 -0.002034011 0.001551389 3 1 -0.002210923 0.001293914 0.000166208 4 6 -0.001954385 0.003027896 0.000580738 5 1 0.000535619 -0.000035941 0.000554864 6 6 0.000615588 0.000033277 -0.001027326 7 1 -0.001138189 -0.002012958 0.000653981 8 1 0.001599023 0.000360579 -0.001899657 9 6 0.000686511 0.000281218 -0.002114227 10 1 -0.000765267 0.002340432 -0.000164439 11 1 -0.000339231 -0.000588409 0.002268909 12 6 -0.001347746 -0.001298375 0.002419461 13 1 -0.000538425 0.000028520 -0.000489641 14 6 0.001542937 -0.000830904 -0.000458417 15 1 -0.000164340 0.002270556 0.000471429 16 1 0.001615995 -0.001175793 -0.001382879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027896 RMS 0.001367623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001943579 RMS 0.000809993 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00391 0.01365 0.01712 0.01985 0.02338 Eigenvalues --- 0.03970 0.04082 0.05214 0.05388 0.06316 Eigenvalues --- 0.06425 0.06487 0.06648 0.06724 0.07077 Eigenvalues --- 0.07785 0.08053 0.08101 0.08252 0.08762 Eigenvalues --- 0.09802 0.10090 0.14884 0.14898 0.16278 Eigenvalues --- 0.17241 0.19526 0.30509 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34443 0.34508 Eigenvalues --- 0.34580 0.34598 0.38268 0.40275 0.41530 Eigenvalues --- 0.42137 0.484891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D34 D17 D33 D14 D37 1 0.22999 0.22786 0.22560 0.22399 0.21962 D18 D36 D15 D40 D19 1 0.21769 0.21523 0.21382 0.20986 0.20762 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00299 0.00183 -0.00624 0.00391 2 R2 0.00408 0.00219 0.00002 0.01365 3 R3 0.05609 0.00833 -0.00147 0.01712 4 R4 -0.00002 -0.00146 0.00000 0.01985 5 R5 -0.05125 -0.00513 0.00092 0.02338 6 R6 -0.00304 0.00061 -0.00019 0.03970 7 R7 -0.00413 0.00026 0.00001 0.04082 8 R8 0.58227 -0.02355 0.00007 0.05214 9 R9 -0.00304 0.00168 -0.00023 0.05388 10 R10 -0.00412 0.00223 -0.00001 0.06316 11 R11 -0.05616 0.00667 0.00002 0.06425 12 R12 -0.00002 -0.00144 0.00058 0.06487 13 R13 0.05116 -0.00317 0.00001 0.06648 14 R14 0.00299 0.00072 0.00031 0.06724 15 R15 0.00408 0.00036 0.00029 0.07077 16 R16 -0.58311 -0.03629 0.00010 0.07785 17 A1 -0.02069 -0.00629 -0.00020 0.08053 18 A2 -0.01918 0.02497 0.00007 0.08101 19 A3 -0.04175 -0.03262 0.00024 0.08252 20 A4 0.00475 0.00083 0.00001 0.08762 21 A5 -0.02221 -0.00829 0.00004 0.09802 22 A6 0.01735 0.00267 0.00007 0.10090 23 A7 0.00698 -0.02003 0.00006 0.14884 24 A8 0.04773 0.02139 -0.00037 0.14898 25 A9 -0.10879 -0.00609 0.00000 0.16278 26 A10 0.02045 -0.00574 -0.00016 0.17241 27 A11 0.00103 0.00240 0.00059 0.19526 28 A12 -0.04434 0.01078 0.00112 0.30509 29 A13 -0.00175 -0.03012 0.00000 0.34437 30 A14 -0.04353 0.04062 0.00002 0.34437 31 A15 -0.10681 0.01417 0.00003 0.34437 32 A16 0.02072 -0.00539 0.00000 0.34441 33 A17 0.01925 0.02589 0.00002 0.34441 34 A18 0.04197 -0.03178 0.00039 0.34443 35 A19 -0.00476 0.00071 0.00003 0.34508 36 A20 0.02205 -0.00870 0.00046 0.34580 37 A21 -0.01736 0.00310 0.00000 0.34598 38 A22 -0.00691 -0.02122 -0.00003 0.38268 39 A23 -0.04737 0.02108 0.00006 0.40275 40 A24 -0.02037 -0.00670 0.00003 0.41530 41 A25 0.00107 -0.02806 0.00059 0.42137 42 A26 0.04372 0.04167 -0.00355 0.48489 43 A27 0.10732 0.01619 0.000001000.00000 44 A28 0.10925 -0.00365 0.000001000.00000 45 A29 -0.00159 0.00362 0.000001000.00000 46 A30 0.04432 0.01227 0.000001000.00000 47 D1 -0.00747 -0.12229 0.000001000.00000 48 D2 -0.00383 -0.13569 0.000001000.00000 49 D3 0.16226 -0.09189 0.000001000.00000 50 D4 0.16590 -0.10528 0.000001000.00000 51 D5 -0.00809 -0.01357 0.000001000.00000 52 D6 0.16400 -0.02550 0.000001000.00000 53 D7 0.04907 -0.00706 0.000001000.00000 54 D8 -0.00709 -0.02735 0.000001000.00000 55 D9 0.16499 -0.03929 0.000001000.00000 56 D10 0.05006 -0.02084 0.000001000.00000 57 D11 -0.01040 0.20284 0.000001000.00000 58 D12 0.00685 0.19267 0.000001000.00000 59 D13 -0.01708 0.18260 0.000001000.00000 60 D14 0.00077 0.22399 0.000001000.00000 61 D15 0.01802 0.21382 0.000001000.00000 62 D16 -0.00591 0.20375 0.000001000.00000 63 D17 -0.01422 0.22786 0.000001000.00000 64 D18 0.00303 0.21769 0.000001000.00000 65 D19 -0.02090 0.20762 0.000001000.00000 66 D20 -0.05638 -0.13846 0.000001000.00000 67 D21 -0.06054 -0.15208 0.000001000.00000 68 D22 0.00689 -0.11933 0.000001000.00000 69 D23 0.00273 -0.13295 0.000001000.00000 70 D24 -0.16278 -0.09465 0.000001000.00000 71 D25 -0.16694 -0.10827 0.000001000.00000 72 D26 0.00874 -0.01278 0.000001000.00000 73 D27 -0.16338 -0.03056 0.000001000.00000 74 D28 0.00722 -0.02689 0.000001000.00000 75 D29 -0.16490 -0.04468 0.000001000.00000 76 D30 0.05555 -0.13794 0.000001000.00000 77 D31 0.05919 -0.15134 0.000001000.00000 78 D32 0.01109 0.20395 0.000001000.00000 79 D33 -0.00013 0.22560 0.000001000.00000 80 D34 0.01488 0.22999 0.000001000.00000 81 D35 -0.00624 0.19358 0.000001000.00000 82 D36 -0.01746 0.21523 0.000001000.00000 83 D37 -0.00245 0.21962 0.000001000.00000 84 D38 0.01763 0.18383 0.000001000.00000 85 D39 0.00642 0.20547 0.000001000.00000 86 D40 0.02143 0.20986 0.000001000.00000 87 D41 -0.04816 -0.00870 0.000001000.00000 88 D42 -0.04969 -0.02281 0.000001000.00000 RFO step: Lambda0=8.492734185D-03 Lambda=-2.06008112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13141520 RMS(Int)= 0.03712650 Iteration 2 RMS(Cart)= 0.04051521 RMS(Int)= 0.00325733 Iteration 3 RMS(Cart)= 0.00087342 RMS(Int)= 0.00317061 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00317061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02841 0.00003 0.00000 0.00307 0.00307 2.03148 R2 2.03246 -0.00016 0.00000 0.00294 0.00294 2.03541 R3 2.62573 -0.00194 0.00000 0.00858 0.00812 2.63385 R4 2.03343 -0.00013 0.00000 -0.00150 -0.00150 2.03193 R5 2.60623 -0.00090 0.00000 -0.00728 -0.00566 2.60058 R6 2.03099 0.00045 0.00000 0.00266 0.00266 2.03365 R7 2.02898 -0.00017 0.00000 0.00029 0.00029 2.02927 R8 4.02525 0.00035 0.00000 -0.05465 -0.05539 3.96986 R9 2.02841 0.00007 0.00000 0.00299 0.00299 2.03140 R10 2.03246 -0.00017 0.00000 0.00297 0.00297 2.03543 R11 2.62577 -0.00140 0.00000 0.00763 0.00715 2.63292 R12 2.03343 -0.00013 0.00000 -0.00149 -0.00149 2.03194 R13 2.60625 -0.00154 0.00000 -0.00627 -0.00466 2.60159 R14 2.03099 0.00042 0.00000 0.00272 0.00272 2.03371 R15 2.02898 -0.00020 0.00000 0.00034 0.00034 2.02932 R16 4.03202 0.00055 0.00000 -0.07079 -0.07155 3.96047 A1 1.99465 0.00007 0.00000 -0.01120 -0.01187 1.98278 A2 2.11055 -0.00017 0.00000 0.03230 0.03253 2.14308 A3 2.05237 0.00001 0.00000 -0.04853 -0.04681 2.00556 A4 2.05577 -0.00064 0.00000 -0.00170 -0.00017 2.05560 A5 2.10988 0.00098 0.00000 -0.00800 -0.01440 2.09548 A6 2.05556 -0.00043 0.00000 0.00157 0.00511 2.06067 A7 2.04513 -0.00010 0.00000 -0.02942 -0.02889 2.01624 A8 2.13030 -0.00021 0.00000 0.02477 0.02545 2.15576 A9 1.77445 0.00038 0.00000 0.00125 -0.00551 1.76894 A10 2.00246 0.00008 0.00000 -0.01011 -0.01073 1.99173 A11 1.62287 0.00011 0.00000 0.00956 0.00864 1.63151 A12 1.73772 -0.00002 0.00000 0.01713 0.02239 1.76011 A13 1.54239 0.00030 0.00000 -0.03647 -0.03098 1.51141 A14 1.82129 0.00030 0.00000 0.06137 0.06587 1.88717 A15 1.81646 -0.00028 0.00000 0.02649 0.01409 1.83055 A16 1.99369 0.00009 0.00000 -0.00954 -0.01018 1.98350 A17 2.10929 -0.00018 0.00000 0.03397 0.03431 2.14360 A18 2.05359 -0.00007 0.00000 -0.04903 -0.04717 2.00641 A19 2.05603 -0.00061 0.00000 -0.00184 -0.00049 2.05554 A20 2.11008 0.00097 0.00000 -0.00881 -0.01490 2.09518 A21 2.05527 -0.00044 0.00000 0.00234 0.00572 2.06099 A22 2.04612 -0.00009 0.00000 -0.03145 -0.03084 2.01528 A23 2.12984 -0.00017 0.00000 0.02531 0.02578 2.15563 A24 2.00329 0.00007 0.00000 -0.01166 -0.01235 1.99095 A25 1.54389 0.00011 0.00000 -0.03669 -0.03115 1.51274 A26 1.81920 0.00034 0.00000 0.06428 0.06885 1.88805 A27 1.81550 -0.00026 0.00000 0.02900 0.01648 1.83198 A28 1.77284 0.00039 0.00000 0.00457 -0.00230 1.77054 A29 1.62367 0.00003 0.00000 0.00956 0.00864 1.63231 A30 1.73594 -0.00002 0.00000 0.02005 0.02530 1.76125 D1 2.72898 0.00076 0.00000 -0.18250 -0.17906 2.54992 D2 -0.79168 0.00041 0.00000 -0.20596 -0.20443 -0.99611 D3 0.13445 0.00093 0.00000 -0.12338 -0.12437 0.01008 D4 2.89697 0.00058 0.00000 -0.14683 -0.14974 2.74723 D5 0.46566 0.00106 0.00000 0.01289 0.01452 0.48019 D6 3.10492 0.00059 0.00000 -0.02353 -0.02003 3.08489 D7 -1.27168 0.00075 0.00000 0.00978 0.01588 -1.25581 D8 -3.05496 0.00067 0.00000 -0.01125 -0.01204 -3.06700 D9 -0.41570 0.00020 0.00000 -0.04766 -0.04659 -0.46229 D10 1.49088 0.00036 0.00000 -0.01436 -0.01068 1.48020 D11 2.52353 -0.00146 0.00000 0.27265 0.27235 2.79589 D12 -1.75924 -0.00127 0.00000 0.25825 0.25788 -1.50136 D13 0.40377 -0.00133 0.00000 0.24430 0.24375 0.64752 D14 0.45461 -0.00145 0.00000 0.30038 0.30094 0.75555 D15 2.45502 -0.00126 0.00000 0.28598 0.28647 2.74149 D16 -1.66515 -0.00132 0.00000 0.27203 0.27234 -1.39282 D17 -1.56471 -0.00156 0.00000 0.30632 0.30667 -1.25804 D18 0.43570 -0.00136 0.00000 0.29192 0.29220 0.72790 D19 2.59871 -0.00143 0.00000 0.27796 0.27807 2.87678 D20 -1.86539 0.00069 0.00000 -0.19859 -0.19618 -2.06157 D21 0.89754 0.00034 0.00000 -0.22246 -0.22199 0.67554 D22 2.73106 0.00056 0.00000 -0.18215 -0.17873 2.55234 D23 -0.78919 0.00021 0.00000 -0.20602 -0.20455 -0.99374 D24 0.13881 0.00085 0.00000 -0.12940 -0.13032 0.00849 D25 2.90174 0.00049 0.00000 -0.15328 -0.15614 2.74560 D26 0.46649 0.00095 0.00000 0.01185 0.01351 0.48000 D27 3.10904 0.00054 0.00000 -0.03203 -0.02846 3.08057 D28 -3.05361 0.00056 0.00000 -0.01289 -0.01370 -3.06731 D29 -0.41106 0.00015 0.00000 -0.05677 -0.05568 -0.46674 D30 -1.86587 0.00068 0.00000 -0.19812 -0.19569 -2.06156 D31 0.89665 0.00033 0.00000 -0.22157 -0.22106 0.67559 D32 2.52460 -0.00148 0.00000 0.27312 0.27289 2.79749 D33 0.45472 -0.00146 0.00000 0.30238 0.30295 0.75768 D34 -1.56537 -0.00153 0.00000 0.30951 0.30990 -1.25548 D35 -1.75695 -0.00135 0.00000 0.25733 0.25695 -1.50001 D36 2.45635 -0.00133 0.00000 0.28659 0.28701 2.74336 D37 0.43626 -0.00140 0.00000 0.29372 0.29395 0.73021 D38 0.40323 -0.00130 0.00000 0.24621 0.24591 0.64914 D39 -1.66665 -0.00128 0.00000 0.27547 0.27598 -1.39067 D40 2.59644 -0.00135 0.00000 0.28260 0.28292 2.87936 D41 -1.27118 0.00072 0.00000 0.00745 0.01372 -1.25746 D42 1.49191 0.00033 0.00000 -0.01728 -0.01350 1.47841 Item Value Threshold Converged? Maximum Force 0.001944 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.484511 0.001800 NO RMS Displacement 0.165430 0.001200 NO Predicted change in Energy= 1.192335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207864 3.698019 -1.940793 2 1 0 0.400601 4.284554 -1.540846 3 1 0 1.692261 4.152415 -2.788736 4 6 0 1.196637 2.304312 -1.948365 5 1 0 1.669096 1.803866 -2.774503 6 6 0 1.048299 1.609690 -0.769668 7 1 0 0.507233 2.123039 0.006117 8 1 0 0.981467 0.539241 -0.716631 9 6 0 2.913983 1.934841 0.139555 10 1 0 2.436117 1.673247 1.066258 11 1 0 3.597681 1.184607 -0.220802 12 6 0 3.250564 3.245339 -0.192913 13 1 0 4.140366 3.401572 -0.776022 14 6 0 2.279820 4.221226 -0.217568 15 1 0 1.440470 4.055608 0.435314 16 1 0 2.485315 5.257039 -0.412658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075013 0.000000 3 H 1.077090 1.800854 0.000000 4 C 1.393773 2.172810 2.089821 0.000000 5 H 2.120288 3.047097 2.348706 1.075252 0.000000 6 C 2.399607 2.858169 3.310102 1.376166 2.107714 7 H 2.600366 2.660190 3.651556 2.080418 3.030453 8 H 3.395248 3.878673 4.225384 2.163086 2.511364 9 C 3.216751 3.829097 3.871063 2.728589 3.171535 10 H 3.827618 4.214171 4.643336 3.320016 3.918779 11 H 3.871284 4.644729 4.362659 3.162788 3.259496 12 C 2.726284 3.319514 3.160600 2.861076 3.353131 13 H 3.169250 3.917965 3.256993 3.353194 3.557214 14 C 2.095791 2.299247 2.638345 2.800626 3.571348 15 H 2.414096 2.244761 3.235316 2.967898 3.927536 16 H 2.529352 2.562141 2.737677 3.568990 4.262503 6 7 8 9 10 6 C 0.000000 7 H 1.076161 0.000000 8 H 1.073843 1.804350 0.000000 9 C 2.100758 2.417782 2.532858 0.000000 10 H 2.302325 2.246510 2.565282 1.074972 0.000000 11 H 2.642215 3.237749 2.739876 1.077104 1.801256 12 C 2.803206 2.970696 3.570160 1.393279 2.172626 13 H 3.573760 3.930146 4.263228 2.119811 3.047223 14 C 2.939656 2.755810 3.935962 2.399428 2.857417 15 H 2.754686 2.188599 3.728605 2.599301 2.658015 16 H 3.936449 3.729630 4.961006 3.394952 3.877264 11 12 13 14 15 11 H 0.000000 12 C 2.089948 0.000000 13 H 2.348981 1.075255 0.000000 14 C 3.310261 1.376702 2.108397 0.000000 15 H 3.650575 2.080299 3.030600 1.076194 0.000000 16 H 4.225976 2.163523 2.512764 1.073871 1.803939 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 1.224248 -1.041852 -0.128073 2 1 0 1.475814 -1.504237 0.809247 3 1 0 1.393876 -1.676750 -0.981452 4 6 0 1.393953 0.320739 -0.367132 5 1 0 1.664688 0.625002 -1.362267 6 6 0 0.782938 1.245165 0.448913 7 1 0 0.594758 0.920640 1.457572 8 1 0 0.915873 2.305847 0.346822 9 6 0 -1.226847 1.041323 -0.127628 10 1 0 -1.476122 1.503305 0.810454 11 1 0 -1.396836 1.676565 -0.980695 12 6 0 -1.394203 -0.321088 -0.366483 13 1 0 -1.665383 -0.625755 -1.361377 14 6 0 -0.780195 -1.244452 0.449422 15 1 0 -0.591877 -0.918344 1.457580 16 1 0 -0.914162 -2.305286 0.350005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6365861 3.7783284 2.4922380 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 230.5720883436 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) = -231.583874699 A.U. after 14 cycles Convg = 0.9263D-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 0.000066667 0.002832487 -0.003778832 2 1 -0.000534123 -0.004247912 0.002225459 3 1 -0.002898725 0.004936179 0.000486904 4 6 0.001804703 0.001748552 -0.000281732 5 1 0.002413814 -0.000289287 0.000968898 6 6 -0.004906962 -0.000586103 0.001419942 7 1 -0.000195092 -0.004607475 0.001951368 8 1 0.003094072 -0.000197047 -0.003647610 9 6 0.004078257 -0.002744052 0.000820508 10 1 -0.001415466 0.004608266 -0.000728560 11 1 -0.001408210 -0.003781565 0.004101575 12 6 0.000118740 -0.003398835 -0.001087041 13 1 -0.001075345 -0.000046596 -0.002487886 14 6 -0.001872289 0.002291056 0.003847623 15 1 -0.000714485 0.004901854 -0.000775978 16 1 0.003444444 -0.001419522 -0.003034639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004936179 RMS 0.002660919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003724844 RMS 0.001739610 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00460 0.01280 0.01715 0.02001 0.02352 Eigenvalues --- 0.03887 0.04126 0.05178 0.05395 0.06133 Eigenvalues --- 0.06482 0.06561 0.06607 0.06889 0.07169 Eigenvalues --- 0.07640 0.07988 0.08012 0.08244 0.08917 Eigenvalues --- 0.09927 0.10236 0.14706 0.14715 0.17070 Eigenvalues --- 0.17218 0.20039 0.29967 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34443 0.34510 Eigenvalues --- 0.34583 0.34598 0.37919 0.39827 0.41583 Eigenvalues --- 0.41924 0.482091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D34 D33 D17 D37 D14 1 0.23211 0.22861 0.22521 0.22304 0.22237 D36 D18 D15 D32 D40 1 0.21954 0.21620 0.21336 0.21126 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00304 -0.00020 -0.01240 0.00460 2 R2 0.00413 0.00301 -0.00029 0.01280 3 R3 0.06023 0.01411 0.00071 0.01715 4 R4 0.00002 0.00018 0.00005 0.02001 5 R5 -0.04905 0.00205 -0.00160 0.02352 6 R6 -0.00301 -0.00070 -0.00025 0.03887 7 R7 -0.00410 -0.00017 0.00006 0.04126 8 R8 0.58366 -0.00984 -0.00010 0.05178 9 R9 -0.00301 -0.00042 0.00070 0.05395 10 R10 -0.00410 0.00300 0.00169 0.06133 11 R11 -0.06018 0.01094 0.00008 0.06482 12 R12 0.00002 0.00020 0.00028 0.06561 13 R13 0.04911 0.00547 -0.00001 0.06607 14 R14 0.00304 -0.00053 -0.00233 0.06889 15 R15 0.00413 -0.00003 -0.00127 0.07169 16 R16 -0.58294 -0.03654 -0.00019 0.07640 17 A1 -0.02207 -0.00842 0.00167 0.07988 18 A2 -0.02416 0.02424 -0.00013 0.08012 19 A3 -0.04297 -0.02400 -0.00091 0.08244 20 A4 0.01115 -0.00168 0.00007 0.08917 21 A5 -0.03091 -0.01045 0.00017 0.09927 22 A6 0.02047 0.00197 0.00220 0.10236 23 A7 0.00334 -0.01375 0.00002 0.14706 24 A8 0.05508 0.02174 -0.00013 0.14715 25 A9 -0.10836 -0.02381 -0.00002 0.17070 26 A10 0.02179 -0.00625 -0.00356 0.17218 27 A11 0.00377 0.00667 0.00015 0.20039 28 A12 -0.04743 0.01261 0.00458 0.29967 29 A13 -0.00118 -0.01525 -0.00001 0.34437 30 A14 -0.04688 0.04068 0.00000 0.34437 31 A15 -0.10363 -0.01392 0.00053 0.34437 32 A16 0.02191 -0.00680 0.00000 0.34441 33 A17 0.02381 0.02569 -0.00005 0.34441 34 A18 0.04286 -0.02188 0.00038 0.34443 35 A19 -0.01114 -0.00125 -0.00105 0.34510 36 A20 0.03107 -0.01142 -0.00168 0.34583 37 A21 -0.02047 0.00262 0.00000 0.34598 38 A22 -0.00352 -0.01590 -0.00006 0.37919 39 A23 -0.05542 0.02094 0.00406 0.39827 40 A24 -0.02193 -0.00784 0.00296 0.41583 41 A25 0.00167 -0.01053 -0.00079 0.41924 42 A26 0.04678 0.04093 0.00512 0.48209 43 A27 0.10331 -0.00999 0.000001000.00000 44 A28 0.10809 -0.01963 0.000001000.00000 45 A29 -0.00334 0.00957 0.000001000.00000 46 A30 0.04743 0.01420 0.000001000.00000 47 D1 -0.00770 -0.10834 0.000001000.00000 48 D2 -0.00081 -0.13527 0.000001000.00000 49 D3 0.15961 -0.08957 0.000001000.00000 50 D4 0.16650 -0.11649 0.000001000.00000 51 D5 -0.01178 -0.01730 0.000001000.00000 52 D6 0.15963 -0.01649 0.000001000.00000 53 D7 0.03905 -0.00871 0.000001000.00000 54 D8 -0.00703 -0.04514 0.000001000.00000 55 D9 0.16438 -0.04432 0.000001000.00000 56 D10 0.04379 -0.03655 0.000001000.00000 57 D11 -0.01393 0.20581 0.000001000.00000 58 D12 0.00508 0.19680 0.000001000.00000 59 D13 -0.02776 0.18476 0.000001000.00000 60 D14 0.00007 0.22237 0.000001000.00000 61 D15 0.01909 0.21336 0.000001000.00000 62 D16 -0.01376 0.20132 0.000001000.00000 63 D17 -0.01579 0.22521 0.000001000.00000 64 D18 0.00323 0.21620 0.000001000.00000 65 D19 -0.02962 0.20416 0.000001000.00000 66 D20 -0.05511 -0.11992 0.000001000.00000 67 D21 -0.06155 -0.14636 0.000001000.00000 68 D22 0.00835 -0.10020 0.000001000.00000 69 D23 0.00190 -0.12664 0.000001000.00000 70 D24 -0.15913 -0.09123 0.000001000.00000 71 D25 -0.16558 -0.11767 0.000001000.00000 72 D26 0.01123 -0.01777 0.000001000.00000 73 D27 -0.16006 -0.02684 0.000001000.00000 74 D28 0.00694 -0.04518 0.000001000.00000 75 D29 -0.16436 -0.05425 0.000001000.00000 76 D30 0.05599 -0.12000 0.000001000.00000 77 D31 0.06288 -0.14692 0.000001000.00000 78 D32 0.01318 0.21126 0.000001000.00000 79 D33 -0.00086 0.22861 0.000001000.00000 80 D34 0.01499 0.23211 0.000001000.00000 81 D35 -0.00576 0.20219 0.000001000.00000 82 D36 -0.01981 0.21954 0.000001000.00000 83 D37 -0.00395 0.22304 0.000001000.00000 84 D38 0.02702 0.19005 0.000001000.00000 85 D39 0.01298 0.20740 0.000001000.00000 86 D40 0.02883 0.21090 0.000001000.00000 87 D41 -0.03982 -0.01403 0.000001000.00000 88 D42 -0.04412 -0.04144 0.000001000.00000 RFO step: Lambda0=1.491510369D-02 Lambda=-6.65934578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13020573 RMS(Int)= 0.02698565 Iteration 2 RMS(Cart)= 0.03180622 RMS(Int)= 0.00314417 Iteration 3 RMS(Cart)= 0.00051319 RMS(Int)= 0.00311735 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00311735 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00311735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 -0.00109 0.00000 -0.00317 -0.00317 2.02831 R2 2.03541 0.00040 0.00000 0.00459 0.00459 2.03999 R3 2.63385 0.00359 0.00000 0.02499 0.02479 2.65864 R4 2.03193 0.00045 0.00000 0.00239 0.00239 2.03432 R5 2.60058 0.00298 0.00000 0.01031 0.01199 2.61257 R6 2.03365 -0.00069 0.00000 -0.00278 -0.00278 2.03087 R7 2.02927 -0.00018 0.00000 -0.00098 -0.00098 2.02829 R8 3.96986 0.00095 0.00000 0.00943 0.00862 3.97848 R9 2.03140 -0.00112 0.00000 -0.00354 -0.00354 2.02786 R10 2.03543 0.00037 0.00000 0.00449 0.00449 2.03993 R11 2.63292 0.00283 0.00000 0.01902 0.01887 2.65178 R12 2.03194 0.00045 0.00000 0.00241 0.00241 2.03435 R13 2.60159 0.00372 0.00000 0.01635 0.01789 2.61948 R14 2.03371 -0.00067 0.00000 -0.00248 -0.00248 2.03123 R15 2.02932 -0.00016 0.00000 -0.00075 -0.00075 2.02857 R16 3.96047 0.00029 0.00000 -0.04330 -0.04439 3.91608 A1 1.98278 -0.00046 0.00000 -0.01271 -0.01425 1.96853 A2 2.14308 -0.00048 0.00000 0.02618 0.02684 2.16992 A3 2.00556 0.00144 0.00000 -0.01859 -0.01526 1.99030 A4 2.05560 -0.00114 0.00000 -0.00837 -0.00694 2.04866 A5 2.09548 0.00301 0.00000 -0.00349 -0.01084 2.08464 A6 2.06067 -0.00176 0.00000 -0.00432 -0.00055 2.06012 A7 2.01624 0.00066 0.00000 -0.00495 -0.00498 2.01127 A8 2.15576 0.00009 0.00000 0.02256 0.02360 2.17936 A9 1.76894 -0.00102 0.00000 -0.03997 -0.04519 1.72375 A10 1.99173 -0.00024 0.00000 -0.00720 -0.00772 1.98402 A11 1.63151 0.00101 0.00000 0.01558 0.01406 1.64557 A12 1.76011 -0.00082 0.00000 0.00498 0.01036 1.77047 A13 1.51141 0.00103 0.00000 -0.00696 -0.00115 1.51026 A14 1.88717 -0.00064 0.00000 0.03987 0.04292 1.93009 A15 1.83055 -0.00154 0.00000 -0.03372 -0.04495 1.78560 A16 1.98350 -0.00043 0.00000 -0.00982 -0.01110 1.97240 A17 2.14360 -0.00039 0.00000 0.02819 0.02874 2.17234 A18 2.00641 0.00140 0.00000 -0.01405 -0.01118 1.99523 A19 2.05554 -0.00113 0.00000 -0.00652 -0.00562 2.04992 A20 2.09518 0.00302 0.00000 -0.00643 -0.01274 2.08244 A21 2.06099 -0.00178 0.00000 -0.00268 0.00062 2.06161 A22 2.01528 0.00062 0.00000 -0.00930 -0.00880 2.00647 A23 2.15563 0.00005 0.00000 0.02150 0.02258 2.17821 A24 1.99095 -0.00023 0.00000 -0.00997 -0.01058 1.98036 A25 1.51274 0.00127 0.00000 0.00249 0.00848 1.52122 A26 1.88805 -0.00073 0.00000 0.03893 0.04217 1.93022 A27 1.83198 -0.00156 0.00000 -0.02582 -0.03801 1.79397 A28 1.77054 -0.00094 0.00000 -0.03227 -0.03838 1.73216 A29 1.63231 0.00111 0.00000 0.02152 0.02005 1.65236 A30 1.76125 -0.00083 0.00000 0.00714 0.01298 1.77423 D1 2.54992 0.00124 0.00000 -0.12102 -0.11750 2.43242 D2 -0.99611 0.00111 0.00000 -0.16570 -0.16380 -1.15991 D3 0.01008 0.00045 0.00000 -0.10634 -0.10653 -0.09645 D4 2.74723 0.00032 0.00000 -0.15102 -0.15282 2.59441 D5 0.48019 -0.00035 0.00000 -0.03380 -0.03199 0.44820 D6 3.08489 0.00065 0.00000 -0.01511 -0.01171 3.07318 D7 -1.25581 -0.00117 0.00000 -0.02954 -0.02367 -1.27947 D8 -3.06700 -0.00033 0.00000 -0.07952 -0.08005 3.13613 D9 -0.46229 0.00067 0.00000 -0.06083 -0.05978 -0.52207 D10 1.48020 -0.00115 0.00000 -0.07526 -0.07173 1.40846 D11 2.79589 -0.00239 0.00000 0.25175 0.25076 3.04665 D12 -1.50136 -0.00256 0.00000 0.24224 0.24230 -1.25906 D13 0.64752 -0.00212 0.00000 0.22783 0.22539 0.87291 D14 0.75555 -0.00316 0.00000 0.25968 0.26007 1.01562 D15 2.74149 -0.00333 0.00000 0.25017 0.25160 2.99309 D16 -1.39282 -0.00289 0.00000 0.23576 0.23470 -1.15812 D17 -1.25804 -0.00304 0.00000 0.26255 0.26278 -0.99525 D18 0.72790 -0.00320 0.00000 0.25304 0.25432 0.98222 D19 2.87678 -0.00276 0.00000 0.23863 0.23741 3.11419 D20 -2.06157 0.00156 0.00000 -0.12512 -0.12338 -2.18495 D21 0.67554 0.00143 0.00000 -0.16786 -0.16793 0.50761 D22 2.55234 0.00144 0.00000 -0.10311 -0.09962 2.45272 D23 -0.99374 0.00131 0.00000 -0.14586 -0.14416 -1.13790 D24 0.00849 0.00050 0.00000 -0.10643 -0.10652 -0.09803 D25 2.74560 0.00037 0.00000 -0.14918 -0.15107 2.59453 D26 0.48000 -0.00023 0.00000 -0.03726 -0.03534 0.44466 D27 3.08057 0.00060 0.00000 -0.03650 -0.03279 3.04778 D28 -3.06731 -0.00021 0.00000 -0.08102 -0.08163 3.13424 D29 -0.46674 0.00063 0.00000 -0.08026 -0.07908 -0.54583 D30 -2.06156 0.00159 0.00000 -0.12662 -0.12483 -2.18639 D31 0.67559 0.00147 0.00000 -0.17130 -0.17113 0.50447 D32 2.79749 -0.00242 0.00000 0.26557 0.26467 3.06216 D33 0.75768 -0.00319 0.00000 0.27517 0.27551 1.03319 D34 -1.25548 -0.00308 0.00000 0.27910 0.27911 -0.97636 D35 -1.50001 -0.00254 0.00000 0.25613 0.25654 -1.24346 D36 2.74336 -0.00331 0.00000 0.26574 0.26739 3.01075 D37 0.73021 -0.00320 0.00000 0.26967 0.27099 1.00119 D38 0.64914 -0.00212 0.00000 0.24034 0.23850 0.88765 D39 -1.39067 -0.00288 0.00000 0.24995 0.24935 -1.14133 D40 2.87936 -0.00278 0.00000 0.25387 0.25294 3.13230 D41 -1.25746 -0.00119 0.00000 -0.04253 -0.03629 -1.29375 D42 1.47841 -0.00117 0.00000 -0.08629 -0.08258 1.39584 Item Value Threshold Converged? Maximum Force 0.003725 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.459874 0.001800 NO RMS Displacement 0.156208 0.001200 NO Predicted change in Energy= 1.813945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304995 3.691053 -1.989737 2 1 0 0.526477 4.387652 -1.743348 3 1 0 1.926152 4.029434 -2.805224 4 6 0 1.171819 2.292591 -1.912893 5 1 0 1.610288 1.709290 -2.704340 6 6 0 1.006393 1.692538 -0.678426 7 1 0 0.569756 2.316751 0.079642 8 1 0 0.837094 0.644020 -0.523586 9 6 0 2.969656 1.910567 0.049881 10 1 0 2.601801 1.508343 0.974239 11 1 0 3.641803 1.240294 -0.464156 12 6 0 3.224033 3.271537 -0.178594 13 1 0 4.099251 3.523286 -0.752645 14 6 0 2.168783 4.170314 -0.168031 15 1 0 1.318822 3.865150 0.414896 16 1 0 2.270652 5.235798 -0.249938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.079517 1.793040 0.000000 4 C 1.406890 2.198748 2.093298 0.000000 5 H 2.128673 3.044958 2.343719 1.076514 0.000000 6 C 2.408893 2.937349 3.290944 1.382511 2.114070 7 H 2.590678 2.759310 3.618777 2.081648 3.033524 8 H 3.413641 3.949568 4.225275 2.181743 2.547217 9 C 3.178250 3.914172 3.705418 2.688985 3.078007 10 H 3.902703 4.470198 4.593120 3.315935 3.815157 11 H 3.714067 4.609496 4.025340 3.050735 3.060299 12 C 2.671880 3.312247 3.026233 2.859669 3.379967 13 H 3.060459 3.807011 3.031769 3.380923 3.646181 14 C 2.072302 2.286051 2.652075 2.750332 3.577907 15 H 2.410968 2.357719 3.281008 2.813033 3.802936 16 H 2.519054 2.447810 2.846661 3.554619 4.347002 6 7 8 9 10 6 C 0.000000 7 H 1.074692 0.000000 8 H 1.073326 1.798162 0.000000 9 C 2.105319 2.434213 2.545747 0.000000 10 H 2.304465 2.362845 2.470774 1.073099 0.000000 11 H 2.682503 3.300296 2.868007 1.079482 1.795115 12 C 2.767850 2.832576 3.566559 1.403263 2.196599 13 H 3.594846 3.821749 4.357099 2.126239 3.047045 14 C 2.784067 2.460473 3.786102 2.407352 2.928887 15 H 2.452185 1.752437 3.389468 2.584354 2.741065 16 H 3.786376 3.394481 4.818132 3.411108 3.937282 11 12 13 14 15 11 H 0.000000 12 C 2.093329 0.000000 13 H 2.346176 1.076531 0.000000 14 C 3.292795 1.386169 2.118283 0.000000 15 H 3.613702 2.081930 3.034931 1.074879 0.000000 16 H 4.229657 2.184570 2.555227 1.073471 1.796291 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 1.278384 -0.934325 -0.241824 2 1 0 1.658624 -1.502089 0.585889 3 1 0 1.383302 -1.448729 -1.185083 4 6 0 1.350211 0.467132 -0.342303 5 1 0 1.589569 0.882758 -1.306069 6 6 0 0.631737 1.249572 0.542525 7 1 0 0.413221 0.788774 1.488505 8 1 0 0.668927 2.321467 0.583601 9 6 0 -1.296895 0.928253 -0.238182 10 1 0 -1.659056 1.493827 0.598781 11 1 0 -1.416204 1.443690 -1.179124 12 6 0 -1.351316 -0.470633 -0.334622 13 1 0 -1.595057 -0.892814 -1.294452 14 6 0 -0.612192 -1.241135 0.549395 15 1 0 -0.391786 -0.767825 1.488949 16 1 0 -0.651115 -2.312240 0.609068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6442881 3.8185418 2.6001580 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 231.6593052291 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) = -231.563420046 A.U. after 15 cycles Convg = 0.7112D-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 0.002036311 -0.001706536 0.002524469 2 1 -0.003698093 -0.004471005 0.003850698 3 1 -0.003092255 0.005048593 0.000151048 4 6 -0.000941718 0.000862117 0.003340997 5 1 0.000844652 -0.000671154 0.001855560 6 6 -0.006809374 -0.000819979 -0.008782077 7 1 -0.001864186 -0.010277734 0.001022040 8 1 0.004007444 -0.001597218 -0.006221821 9 6 0.006474315 0.007496806 -0.000849290 10 1 -0.004847169 0.005670287 0.001035854 11 1 -0.000661450 -0.003769450 0.004778376 12 6 -0.000405267 -0.008511489 0.002529886 13 1 -0.002213143 0.000768640 -0.001788062 14 6 0.002642732 0.002021085 -0.000064060 15 1 0.002004669 0.010672615 0.000281630 16 1 0.006522533 -0.000715578 -0.003665247 ------------------------------------------------------------------- Cartesian Forces: Max 0.010672615 RMS 0.004263060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006754397 RMS 0.003502178 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00507 0.01254 0.01793 0.02040 0.02466 Eigenvalues --- 0.03917 0.04201 0.05228 0.05438 0.06036 Eigenvalues --- 0.06440 0.06557 0.06603 0.07149 0.07479 Eigenvalues --- 0.07581 0.07826 0.07947 0.08035 0.08886 Eigenvalues --- 0.09641 0.10064 0.14402 0.14408 0.17153 Eigenvalues --- 0.17452 0.20459 0.29469 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34466 0.34515 Eigenvalues --- 0.34593 0.34598 0.37526 0.39311 0.41746 Eigenvalues --- 0.41803 0.478891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D34 D37 D33 D36 D2 1 0.24908 0.24127 0.23518 0.22737 -0.21663 D32 D35 D17 D40 D18 1 0.21387 0.20606 0.20186 0.19349 0.19106 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00312 0.00201 -0.01783 0.00507 2 R2 0.00419 0.00372 -0.00281 0.01254 3 R3 0.06412 0.02763 -0.00641 0.01793 4 R4 0.00007 0.00088 0.00068 0.02040 5 R5 -0.04833 -0.00428 0.00773 0.02466 6 R6 -0.00295 -0.00930 -0.00189 0.03917 7 R7 -0.00404 0.00129 0.00101 0.04201 8 R8 0.58477 0.01720 -0.00210 0.05228 9 R9 -0.00295 0.00129 -0.00518 0.05438 10 R10 -0.00407 0.00363 0.00116 0.06036 11 R11 -0.06400 0.01446 -0.00036 0.06440 12 R12 0.00007 0.00087 0.00701 0.06557 13 R13 0.04844 0.00894 0.00128 0.06603 14 R14 0.00312 -0.00907 0.00243 0.07149 15 R15 0.00422 0.00176 -0.00087 0.07479 16 R16 -0.58140 -0.11249 -0.01218 0.07581 17 A1 -0.02295 -0.01375 0.00154 0.07826 18 A2 -0.02755 0.04883 0.00046 0.07947 19 A3 -0.03830 -0.06402 0.00120 0.08035 20 A4 0.01668 -0.01168 -0.00054 0.08886 21 A5 -0.03830 -0.00045 0.00184 0.09641 22 A6 0.02321 -0.00517 0.00249 0.10064 23 A7 -0.00203 -0.01403 0.00145 0.14402 24 A8 0.05636 0.02341 0.00009 0.14408 25 A9 -0.10555 -0.02177 0.00851 0.17153 26 A10 0.02156 -0.02015 -0.00044 0.17452 27 A11 0.00680 0.00580 -0.01021 0.20459 28 A12 -0.05099 0.03548 0.00616 0.29469 29 A13 -0.00152 -0.01213 -0.00001 0.34437 30 A14 -0.05035 0.03175 0.00002 0.34437 31 A15 -0.09698 0.00921 0.00004 0.34437 32 A16 0.02208 -0.00858 0.00001 0.34441 33 A17 0.02540 0.05263 -0.00001 0.34441 34 A18 0.03790 -0.05288 0.00456 0.34466 35 A19 -0.01665 -0.00701 -0.00298 0.34515 36 A20 0.03941 -0.00671 -0.00418 0.34593 37 A21 -0.02336 -0.00172 0.00003 0.34598 38 A22 0.00094 -0.02361 -0.00061 0.37526 39 A23 -0.05810 0.02215 0.00072 0.39311 40 A24 -0.02227 -0.02539 0.00367 0.41746 41 A25 0.00355 0.01124 -0.00955 0.41803 42 A26 0.04963 0.02409 -0.00503 0.47889 43 A27 0.09626 0.02680 0.000001000.00000 44 A28 0.10498 -0.00827 0.000001000.00000 45 A29 -0.00494 0.01970 0.000001000.00000 46 A30 0.05065 0.03857 0.000001000.00000 47 D1 -0.00675 -0.17440 0.000001000.00000 48 D2 0.00332 -0.21663 0.000001000.00000 49 D3 0.15994 -0.11384 0.000001000.00000 50 D4 0.17001 -0.15607 0.000001000.00000 51 D5 -0.01518 0.08371 0.000001000.00000 52 D6 0.15704 0.05297 0.000001000.00000 53 D7 0.03055 0.09131 0.000001000.00000 54 D8 -0.00685 0.03955 0.000001000.00000 55 D9 0.16537 0.00881 0.000001000.00000 56 D10 0.03888 0.04716 0.000001000.00000 57 D11 -0.01930 0.17217 0.000001000.00000 58 D12 -0.00102 0.16136 0.000001000.00000 59 D13 -0.03761 0.12015 0.000001000.00000 60 D14 -0.00176 0.18881 0.000001000.00000 61 D15 0.01652 0.17801 0.000001000.00000 62 D16 -0.02006 0.13680 0.000001000.00000 63 D17 -0.01676 0.20186 0.000001000.00000 64 D18 0.00152 0.19106 0.000001000.00000 65 D19 -0.03507 0.14985 0.000001000.00000 66 D20 -0.05329 -0.11705 0.000001000.00000 67 D21 -0.06104 -0.15406 0.000001000.00000 68 D22 0.01008 -0.12268 0.000001000.00000 69 D23 0.00233 -0.15968 0.000001000.00000 70 D24 -0.15733 -0.09957 0.000001000.00000 71 D25 -0.16508 -0.13658 0.000001000.00000 72 D26 0.01286 0.06654 0.000001000.00000 73 D27 -0.15900 0.00101 0.000001000.00000 74 D28 0.00691 0.02794 0.000001000.00000 75 D29 -0.16495 -0.03760 0.000001000.00000 76 D30 0.05770 -0.12719 0.000001000.00000 77 D31 0.06777 -0.16942 0.000001000.00000 78 D32 0.01489 0.21387 0.000001000.00000 79 D33 -0.00297 0.23518 0.000001000.00000 80 D34 0.01198 0.24908 0.000001000.00000 81 D35 -0.00302 0.20606 0.000001000.00000 82 D36 -0.02088 0.22737 0.000001000.00000 83 D37 -0.00593 0.24127 0.000001000.00000 84 D38 0.03315 0.15828 0.000001000.00000 85 D39 0.01529 0.17959 0.000001000.00000 86 D40 0.03024 0.19349 0.000001000.00000 87 D41 -0.03425 0.05419 0.000001000.00000 88 D42 -0.04020 0.01558 0.000001000.00000 RFO step: Lambda0=2.054401604D-02 Lambda=-8.49729112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.10497998 RMS(Int)= 0.01042145 Iteration 2 RMS(Cart)= 0.01004414 RMS(Int)= 0.00201176 Iteration 3 RMS(Cart)= 0.00014418 RMS(Int)= 0.00200570 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00200570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00066 0.00000 0.00391 0.00391 2.03222 R2 2.03999 -0.00031 0.00000 0.00386 0.00386 2.04385 R3 2.65864 0.00447 0.00000 0.03734 0.03841 2.69704 R4 2.03432 -0.00066 0.00000 0.00143 0.00143 2.03574 R5 2.61257 -0.00650 0.00000 -0.01135 -0.01237 2.60020 R6 2.03087 -0.00449 0.00000 -0.01641 -0.01641 2.01446 R7 2.02829 0.00003 0.00000 0.00248 0.00248 2.03078 R8 3.97848 0.00675 0.00000 0.03998 0.04189 4.02036 R9 2.02786 0.00043 0.00000 0.00281 0.00281 2.03067 R10 2.03993 -0.00035 0.00000 0.00370 0.00370 2.04362 R11 2.65178 -0.00079 0.00000 0.01604 0.01496 2.66675 R12 2.03435 -0.00067 0.00000 0.00140 0.00140 2.03575 R13 2.61948 -0.00095 0.00000 0.00970 0.00643 2.62591 R14 2.03123 -0.00446 0.00000 -0.01617 -0.01617 2.01506 R15 2.02857 0.00019 0.00000 0.00321 0.00321 2.03178 R16 3.91608 0.00152 0.00000 -0.17651 -0.17556 3.74053 A1 1.96853 0.00075 0.00000 -0.01691 -0.01659 1.95194 A2 2.16992 0.00104 0.00000 0.06469 0.06199 2.23191 A3 1.99030 -0.00248 0.00000 -0.09882 -0.09870 1.89160 A4 2.04866 -0.00285 0.00000 -0.02225 -0.01878 2.02988 A5 2.08464 0.00418 0.00000 0.02062 0.01575 2.10039 A6 2.06012 -0.00176 0.00000 -0.01651 -0.01638 2.04373 A7 2.01127 0.00071 0.00000 -0.01015 -0.01183 1.99944 A8 2.17936 0.00039 0.00000 0.01805 0.02019 2.19955 A9 1.72375 -0.00319 0.00000 -0.00717 -0.01106 1.71269 A10 1.98402 -0.00098 0.00000 -0.03113 -0.03186 1.95216 A11 1.64557 -0.00032 0.00000 0.00648 0.01004 1.65561 A12 1.77047 0.00325 0.00000 0.04477 0.04353 1.81400 A13 1.51026 -0.00140 0.00000 -0.01487 -0.01691 1.49335 A14 1.93009 -0.00342 0.00000 0.01454 0.01655 1.94663 A15 1.78560 0.00490 0.00000 0.04797 0.04589 1.83150 A16 1.97240 0.00089 0.00000 -0.00907 -0.00852 1.96388 A17 2.17234 0.00170 0.00000 0.06987 0.07149 2.24383 A18 1.99523 -0.00260 0.00000 -0.07910 -0.08022 1.91501 A19 2.04992 -0.00304 0.00000 -0.01284 -0.01151 2.03841 A20 2.08244 0.00444 0.00000 0.00800 0.00407 2.08651 A21 2.06161 -0.00181 0.00000 -0.00971 -0.00849 2.05312 A22 2.00647 0.00032 0.00000 -0.02682 -0.02833 1.97814 A23 2.17821 0.00022 0.00000 0.01697 0.01632 2.19452 A24 1.98036 -0.00104 0.00000 -0.03923 -0.04101 1.93935 A25 1.52122 0.00018 0.00000 0.02366 0.01781 1.53903 A26 1.93022 -0.00403 0.00000 -0.00013 0.00520 1.93541 A27 1.79397 0.00500 0.00000 0.07832 0.07402 1.86799 A28 1.73216 -0.00267 0.00000 0.01449 0.01169 1.74385 A29 1.65236 0.00028 0.00000 0.02967 0.02995 1.68231 A30 1.77423 0.00334 0.00000 0.04850 0.04925 1.82348 D1 2.43242 0.00128 0.00000 -0.22990 -0.23161 2.20081 D2 -1.15991 -0.00023 0.00000 -0.27723 -0.27975 -1.43966 D3 -0.09645 0.00240 0.00000 -0.12694 -0.12933 -0.22578 D4 2.59441 0.00089 0.00000 -0.17428 -0.17748 2.41693 D5 0.44820 0.00361 0.00000 0.17144 0.16955 0.61774 D6 3.07318 0.00360 0.00000 0.11030 0.10950 -3.10051 D7 -1.27947 0.00541 0.00000 0.17007 0.16637 -1.11310 D8 3.13613 0.00183 0.00000 0.12242 0.12051 -3.02655 D9 -0.52207 0.00182 0.00000 0.06128 0.06046 -0.46161 D10 1.40846 0.00362 0.00000 0.12104 0.11733 1.52579 D11 3.04665 -0.00444 0.00000 0.11459 0.11306 -3.12347 D12 -1.25906 -0.00435 0.00000 0.10056 0.09877 -1.16029 D13 0.87291 -0.00626 0.00000 0.04251 0.03908 0.91200 D14 1.01562 -0.00459 0.00000 0.12477 0.12491 1.14053 D15 2.99309 -0.00450 0.00000 0.11074 0.11062 3.10371 D16 -1.15812 -0.00640 0.00000 0.05270 0.05093 -1.10719 D17 -0.99525 -0.00407 0.00000 0.14736 0.14697 -0.84829 D18 0.98222 -0.00398 0.00000 0.13333 0.13268 1.11490 D19 3.11419 -0.00589 0.00000 0.07529 0.07299 -3.09601 D20 -2.18495 0.00509 0.00000 -0.10604 -0.10490 -2.28985 D21 0.50761 0.00360 0.00000 -0.14307 -0.14323 0.36438 D22 2.45272 0.00291 0.00000 -0.14023 -0.14067 2.31205 D23 -1.13790 0.00142 0.00000 -0.17726 -0.17900 -1.31690 D24 -0.09803 0.00279 0.00000 -0.09772 -0.09836 -0.19639 D25 2.59453 0.00130 0.00000 -0.13475 -0.13669 2.45784 D26 0.44466 0.00438 0.00000 0.13739 0.13750 0.58217 D27 3.04778 0.00305 0.00000 0.02102 0.02232 3.07010 D28 3.13424 0.00258 0.00000 0.09936 0.09812 -3.05082 D29 -0.54583 0.00124 0.00000 -0.01701 -0.01706 -0.56288 D30 -2.18639 0.00534 0.00000 -0.12615 -0.12774 -2.31413 D31 0.50447 0.00383 0.00000 -0.17349 -0.17589 0.32858 D32 3.06216 -0.00482 0.00000 0.18960 0.18895 -3.03207 D33 1.03319 -0.00476 0.00000 0.20809 0.20897 1.24216 D34 -0.97636 -0.00438 0.00000 0.23184 0.23258 -0.74378 D35 -1.24346 -0.00438 0.00000 0.18061 0.17873 -1.06473 D36 3.01075 -0.00432 0.00000 0.19910 0.19875 -3.07368 D37 1.00119 -0.00395 0.00000 0.22285 0.22236 1.22356 D38 0.88765 -0.00642 0.00000 0.10972 0.10758 0.99523 D39 -1.14133 -0.00635 0.00000 0.12821 0.12761 -1.01372 D40 3.13230 -0.00598 0.00000 0.15196 0.15121 -2.99967 D41 -1.29375 0.00532 0.00000 0.10317 0.10532 -1.18842 D42 1.39584 0.00351 0.00000 0.06514 0.06595 1.46178 Item Value Threshold Converged? Maximum Force 0.006754 0.000450 NO RMS Force 0.003502 0.000300 NO Maximum Displacement 0.371883 0.001800 NO RMS Displacement 0.108243 0.001200 NO Predicted change in Energy= 1.406164D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369413 3.675794 -1.942993 2 1 0 0.681833 4.497275 -1.848649 3 1 0 2.082347 3.837382 -2.740104 4 6 0 1.081615 2.279663 -1.872781 5 1 0 1.413495 1.681409 -2.704921 6 6 0 0.975366 1.652333 -0.652759 7 1 0 0.540305 2.249153 0.115940 8 1 0 0.797857 0.604375 -0.494249 9 6 0 2.977251 1.938570 0.008085 10 1 0 2.676591 1.396629 0.885946 11 1 0 3.679141 1.384861 -0.600407 12 6 0 3.212663 3.322747 -0.133582 13 1 0 4.120600 3.611966 -0.636093 14 6 0 2.135410 4.198392 -0.194230 15 1 0 1.304353 3.887332 0.397065 16 1 0 2.199531 5.270735 -0.238528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075406 0.000000 3 H 1.081560 1.786502 0.000000 4 C 1.427214 2.253489 2.044554 0.000000 5 H 2.135427 3.032760 2.257614 1.077269 0.000000 6 C 2.431948 3.100002 3.218207 1.375967 2.098611 7 H 2.638547 2.988929 3.613496 2.061300 3.007000 8 H 3.443712 4.123413 4.140787 2.188026 2.534972 9 C 3.067539 3.906837 3.458162 2.692107 3.141953 10 H 3.860855 4.590324 4.411195 3.306701 3.817176 11 H 3.519340 4.497675 3.625315 3.027664 3.106456 12 C 2.606949 3.275069 2.887286 2.941803 3.541579 13 H 3.046489 3.752224 2.938052 3.541167 3.916059 14 C 1.979402 2.222458 2.571890 2.758539 3.627662 15 H 2.350500 2.408899 3.232584 2.790414 3.807929 16 H 2.477526 2.343957 2.885501 3.587064 4.425405 6 7 8 9 10 6 C 0.000000 7 H 1.066006 0.000000 8 H 1.074640 1.773121 0.000000 9 C 2.127485 2.459024 2.604261 0.000000 10 H 2.308065 2.425577 2.462163 1.074586 0.000000 11 H 2.717477 3.333533 2.987010 1.081438 1.792900 12 C 2.839952 2.890737 3.653891 1.411181 2.244268 13 H 3.705798 3.904014 4.484010 2.126609 3.051145 14 C 2.835201 2.537735 3.846559 2.420004 3.051153 15 H 2.491101 1.829325 3.439300 2.597607 2.885419 16 H 3.842265 3.465348 4.879037 3.430596 4.062109 11 12 13 14 15 11 H 0.000000 12 C 2.047176 0.000000 13 H 2.270717 1.077272 0.000000 14 C 3.234817 1.389571 2.116629 0.000000 15 H 3.591230 2.059609 3.012390 1.066323 0.000000 16 H 4.173753 2.198206 2.569062 1.075171 1.766105 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 0.799255 -1.278299 -0.283761 2 1 0 0.954313 -2.097755 0.395169 3 1 0 0.682955 -1.617676 -1.304089 4 6 0 1.467328 -0.017238 -0.302310 5 1 0 1.921357 0.268751 -1.236428 6 6 0 1.060359 0.997350 0.533316 7 1 0 0.719179 0.673512 1.489922 8 1 0 1.472192 1.989257 0.570279 9 6 0 -0.890253 1.281989 -0.266860 10 1 0 -0.986731 2.061370 0.466620 11 1 0 -0.852728 1.666203 -1.277047 12 6 0 -1.474231 -0.002691 -0.267367 13 1 0 -1.949860 -0.319533 -1.180550 14 6 0 -0.963390 -0.987983 0.568783 15 1 0 -0.587780 -0.606445 1.490949 16 1 0 -1.367303 -1.976454 0.694368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6339523 3.8169723 2.5866379 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 231.4400741024 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) = -231.548668420 A.U. after 16 cycles Convg = 0.8288D-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 0.008056224 0.009831007 0.009312036 2 1 -0.009461033 -0.008345408 -0.000581061 3 1 -0.001526820 0.012176577 -0.000201163 4 6 0.003499410 -0.009854918 0.009339991 5 1 0.002681697 0.000306610 0.001457877 6 6 -0.021039118 0.008223679 -0.014646631 7 1 0.002608121 -0.002788779 0.010238075 8 1 0.006833735 -0.001610268 -0.009414556 9 6 0.028217383 0.017250165 0.001134905 10 1 -0.009553868 0.009060117 0.000127484 11 1 -0.000046892 -0.010132828 0.007655215 12 6 0.006421859 -0.028537113 0.000476950 13 1 -0.003774034 -0.001031797 -0.006205821 14 6 -0.015926589 0.000168894 -0.007199451 15 1 -0.007101670 0.006439745 0.003297697 16 1 0.010111594 -0.001155682 -0.004791547 ------------------------------------------------------------------- Cartesian Forces: Max 0.028537113 RMS 0.009811513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017181613 RMS 0.004795476 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00670 0.01216 0.01785 0.02073 0.02584 Eigenvalues --- 0.03854 0.04316 0.05309 0.05496 0.05791 Eigenvalues --- 0.06285 0.06432 0.06756 0.07101 0.07515 Eigenvalues --- 0.07745 0.07826 0.08106 0.08282 0.08992 Eigenvalues --- 0.09824 0.10356 0.14199 0.14222 0.17534 Eigenvalues --- 0.18251 0.20882 0.28722 0.34437 0.34437 Eigenvalues --- 0.34437 0.34441 0.34441 0.34485 0.34526 Eigenvalues --- 0.34598 0.34617 0.37518 0.39042 0.41679 Eigenvalues --- 0.41977 0.476671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D2 D1 D37 D34 1 0.31724 0.30517 0.24731 -0.23070 -0.22924 D35 D36 D32 D33 D40 1 -0.22791 -0.22669 -0.22644 -0.22523 -0.19504 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00331 -0.00143 0.00910 -0.00670 2 R2 0.00431 -0.00636 -0.01000 0.01216 3 R3 0.07163 -0.03718 -0.00517 0.01785 4 R4 0.00021 0.00074 0.00241 0.02073 5 R5 -0.04270 0.02179 0.00159 0.02584 6 R6 -0.00266 -0.00648 -0.00269 0.03854 7 R7 -0.00388 0.00078 0.00152 0.04316 8 R8 0.59061 -0.17428 -0.00320 0.05309 9 R9 -0.00278 0.00271 0.02077 0.05496 10 R10 -0.00397 -0.00601 -0.00016 0.05791 11 R11 -0.07197 0.02401 0.00354 0.06285 12 R12 0.00021 0.00098 -0.00060 0.06432 13 R13 0.04295 -0.04590 0.00506 0.06756 14 R14 0.00344 -0.00852 -0.00472 0.07101 15 R15 0.00441 -0.00108 -0.00277 0.07515 16 R16 -0.57831 0.31724 0.00228 0.07745 17 A1 -0.02548 0.03029 0.00355 0.07826 18 A2 -0.03821 0.00075 -0.00703 0.08106 19 A3 -0.03812 0.03856 -0.00903 0.08282 20 A4 0.01729 0.01402 -0.00304 0.08992 21 A5 -0.02786 0.00738 0.00687 0.09824 22 A6 0.01595 0.00517 -0.00926 0.10356 23 A7 -0.00249 -0.00972 -0.00167 0.14199 24 A8 0.06273 -0.00746 -0.00115 0.14222 25 A9 -0.10500 0.03231 -0.00973 0.17534 26 A10 0.02343 0.00386 -0.00051 0.18251 27 A11 0.01503 0.01264 0.00798 0.20882 28 A12 -0.05807 -0.01997 -0.00063 0.28722 29 A13 0.00603 0.01851 -0.00001 0.34437 30 A14 -0.05856 -0.04444 0.00024 0.34437 31 A15 -0.09664 0.05071 -0.00076 0.34437 32 A16 0.02194 0.00961 0.00001 0.34441 33 A17 0.02885 -0.03741 0.00090 0.34441 34 A18 0.03858 0.00561 -0.00370 0.34485 35 A19 -0.01719 0.01008 0.00374 0.34526 36 A20 0.03311 0.01172 0.00002 0.34598 37 A21 -0.01705 0.00358 0.00537 0.34617 38 A22 -0.00155 0.01619 -0.00172 0.37518 39 A23 -0.06936 0.01559 -0.00289 0.39042 40 A24 -0.02545 0.02616 -0.02198 0.41679 41 A25 0.00089 -0.08492 -0.01630 0.41977 42 A26 0.05649 -0.00081 -0.00367 0.47667 43 A27 0.09351 -0.01729 0.000001000.00000 44 A28 0.10648 -0.02083 0.000001000.00000 45 A29 -0.00896 -0.05580 0.000001000.00000 46 A30 0.05401 -0.02206 0.000001000.00000 47 D1 -0.00338 0.24731 0.000001000.00000 48 D2 0.01311 0.30517 0.000001000.00000 49 D3 0.15819 0.12850 0.000001000.00000 50 D4 0.17468 0.18635 0.000001000.00000 51 D5 -0.02464 -0.06685 0.000001000.00000 52 D6 0.14722 -0.09231 0.000001000.00000 53 D7 0.01009 -0.09460 0.000001000.00000 54 D8 -0.00779 -0.00611 0.000001000.00000 55 D9 0.16407 -0.03157 0.000001000.00000 56 D10 0.02694 -0.03386 0.000001000.00000 57 D11 -0.02554 -0.10293 0.000001000.00000 58 D12 -0.00415 -0.08877 0.000001000.00000 59 D13 -0.04617 -0.07497 0.000001000.00000 60 D14 -0.00886 -0.10076 0.000001000.00000 61 D15 0.01253 -0.08661 0.000001000.00000 62 D16 -0.02949 -0.07281 0.000001000.00000 63 D17 -0.02631 -0.10467 0.000001000.00000 64 D18 -0.00492 -0.09052 0.000001000.00000 65 D19 -0.04694 -0.07672 0.000001000.00000 66 D20 -0.04452 0.08190 0.000001000.00000 67 D21 -0.05213 0.13759 0.000001000.00000 68 D22 0.01756 0.02850 0.000001000.00000 69 D23 0.00995 0.08418 0.000001000.00000 70 D24 -0.14862 0.06111 0.000001000.00000 71 D25 -0.15624 0.11680 0.000001000.00000 72 D26 0.01406 -0.06442 0.000001000.00000 73 D27 -0.15539 0.04341 0.000001000.00000 74 D28 0.00650 -0.00646 0.000001000.00000 75 D29 -0.16295 0.10136 0.000001000.00000 76 D30 0.05985 0.11820 0.000001000.00000 77 D31 0.07634 0.17605 0.000001000.00000 78 D32 0.00913 -0.22644 0.000001000.00000 79 D33 -0.00896 -0.22523 0.000001000.00000 80 D34 0.00822 -0.22924 0.000001000.00000 81 D35 -0.01089 -0.22791 0.000001000.00000 82 D36 -0.02898 -0.22669 0.000001000.00000 83 D37 -0.01180 -0.23070 0.000001000.00000 84 D38 0.02999 -0.19224 0.000001000.00000 85 D39 0.01190 -0.19103 0.000001000.00000 86 D40 0.02908 -0.19504 0.000001000.00000 87 D41 -0.02613 0.00374 0.000001000.00000 88 D42 -0.03369 0.06170 0.000001000.00000 RFO step: Lambda0=6.343875812D-03 Lambda=-1.69833802D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.04446615 RMS(Int)= 0.00323441 Iteration 2 RMS(Cart)= 0.00427243 RMS(Int)= 0.00049390 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00049389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 -0.00038 0.00000 0.00042 0.00042 2.03264 R2 2.04385 0.00096 0.00000 0.00354 0.00354 2.04739 R3 2.69704 0.00508 0.00000 0.01780 0.01766 2.71470 R4 2.03574 -0.00047 0.00000 -0.00107 -0.00107 2.03467 R5 2.60020 -0.01045 0.00000 -0.01690 -0.01693 2.58327 R6 2.01446 0.00476 0.00000 0.01014 0.01014 2.02460 R7 2.03078 -0.00095 0.00000 -0.00120 -0.00120 2.02958 R8 4.02036 0.01126 0.00000 0.14219 0.14219 4.16255 R9 2.03067 -0.00179 0.00000 -0.00286 -0.00286 2.02782 R10 2.04362 0.00085 0.00000 0.00327 0.00327 2.04689 R11 2.66675 -0.01718 0.00000 -0.02859 -0.02844 2.63830 R12 2.03575 -0.00056 0.00000 -0.00128 -0.00128 2.03447 R13 2.62591 0.01615 0.00000 0.03720 0.03732 2.66323 R14 2.01506 0.00548 0.00000 0.01181 0.01181 2.02687 R15 2.03178 -0.00035 0.00000 0.00021 0.00021 2.03199 R16 3.74053 -0.01101 0.00000 -0.22727 -0.22734 3.51319 A1 1.95194 -0.00145 0.00000 -0.02044 -0.02111 1.93083 A2 2.23191 -0.00436 0.00000 -0.02507 -0.02725 2.20467 A3 1.89160 0.00505 0.00000 -0.00411 -0.00417 1.88743 A4 2.02988 0.00083 0.00000 -0.00928 -0.00887 2.02101 A5 2.10039 0.00028 0.00000 0.00138 0.00008 2.10046 A6 2.04373 -0.00083 0.00000 -0.00432 -0.00381 2.03992 A7 1.99944 0.00231 0.00000 0.01857 0.01814 2.01758 A8 2.19955 -0.00182 0.00000 -0.01033 -0.01021 2.18934 A9 1.71269 0.00237 0.00000 -0.00923 -0.00902 1.70367 A10 1.95216 0.00168 0.00000 0.00628 0.00621 1.95837 A11 1.65561 -0.00179 0.00000 -0.01547 -0.01542 1.64019 A12 1.81400 -0.00442 0.00000 -0.00114 -0.00136 1.81264 A13 1.49335 -0.00052 0.00000 -0.00895 -0.00922 1.48412 A14 1.94663 0.00028 0.00000 0.01780 0.01796 1.96460 A15 1.83150 -0.00459 0.00000 -0.04089 -0.04036 1.79113 A16 1.96388 -0.00058 0.00000 -0.00466 -0.00468 1.95919 A17 2.24383 -0.00108 0.00000 0.00383 0.00336 2.24719 A18 1.91501 0.00435 0.00000 0.02133 0.02100 1.93601 A19 2.03841 -0.00041 0.00000 -0.00599 -0.00662 2.03179 A20 2.08651 0.00163 0.00000 -0.00105 -0.00020 2.08631 A21 2.05312 -0.00091 0.00000 -0.00424 -0.00478 2.04834 A22 1.97814 0.00024 0.00000 -0.00033 -0.00143 1.97671 A23 2.19452 -0.00210 0.00000 -0.02812 -0.02865 2.16587 A24 1.93935 0.00094 0.00000 -0.01025 -0.01087 1.92848 A25 1.53903 0.00743 0.00000 0.07238 0.07338 1.61241 A26 1.93541 -0.00299 0.00000 -0.01907 -0.01874 1.91667 A27 1.86799 -0.00443 0.00000 0.01350 0.01280 1.88079 A28 1.74385 0.00331 0.00000 0.03073 0.03022 1.77407 A29 1.68231 0.00247 0.00000 0.03970 0.03943 1.72174 A30 1.82348 -0.00379 0.00000 -0.00214 -0.00134 1.82214 D1 2.20081 -0.00165 0.00000 -0.13177 -0.13091 2.06990 D2 -1.43966 -0.00127 0.00000 -0.15902 -0.15798 -1.59765 D3 -0.22578 -0.00071 0.00000 -0.05152 -0.05186 -0.27764 D4 2.41693 -0.00033 0.00000 -0.07877 -0.07894 2.33799 D5 0.61774 -0.00446 0.00000 0.02953 0.02943 0.64717 D6 -3.10051 0.00058 0.00000 0.06168 0.06153 -3.03898 D7 -1.11310 -0.00410 0.00000 0.04731 0.04739 -1.06571 D8 -3.02655 -0.00362 0.00000 0.00073 0.00070 -3.02585 D9 -0.46161 0.00143 0.00000 0.03287 0.03280 -0.42881 D10 1.52579 -0.00326 0.00000 0.01850 0.01866 1.54445 D11 -3.12347 -0.00366 0.00000 -0.01689 -0.01692 -3.14039 D12 -1.16029 -0.00447 0.00000 -0.02404 -0.02433 -1.18462 D13 0.91200 -0.00186 0.00000 -0.01368 -0.01442 0.89757 D14 1.14053 -0.00605 0.00000 -0.03130 -0.03111 1.10942 D15 3.10371 -0.00686 0.00000 -0.03845 -0.03852 3.06519 D16 -1.10719 -0.00426 0.00000 -0.02809 -0.02861 -1.13580 D17 -0.84829 -0.00636 0.00000 -0.03288 -0.03264 -0.88093 D18 1.11490 -0.00717 0.00000 -0.04003 -0.04005 1.07484 D19 -3.09601 -0.00457 0.00000 -0.02967 -0.03014 -3.12615 D20 -2.28985 0.00143 0.00000 -0.00710 -0.00699 -2.29684 D21 0.36438 0.00181 0.00000 -0.03265 -0.03267 0.33171 D22 2.31205 0.00631 0.00000 0.03742 0.03742 2.34947 D23 -1.31690 0.00669 0.00000 0.01187 0.01173 -1.30517 D24 -0.19639 0.00139 0.00000 0.00168 0.00160 -0.19479 D25 2.45784 0.00177 0.00000 -0.02387 -0.02409 2.43376 D26 0.58217 -0.00006 0.00000 0.03086 0.03084 0.61300 D27 3.07010 -0.00116 0.00000 -0.03719 -0.03655 3.03354 D28 -3.05082 0.00046 0.00000 0.00463 0.00443 -3.04639 D29 -0.56288 -0.00064 0.00000 -0.06341 -0.06297 -0.62585 D30 -2.31413 0.00256 0.00000 -0.03421 -0.03446 -2.34860 D31 0.32858 0.00294 0.00000 -0.06146 -0.06154 0.26704 D32 -3.03207 -0.00556 0.00000 0.07484 0.07603 -2.95604 D33 1.24216 -0.00710 0.00000 0.05912 0.05953 1.30169 D34 -0.74378 -0.00802 0.00000 0.05732 0.05805 -0.68573 D35 -1.06473 -0.00453 0.00000 0.07940 0.07992 -0.98481 D36 -3.07368 -0.00607 0.00000 0.06368 0.06342 -3.01026 D37 1.22356 -0.00699 0.00000 0.06188 0.06194 1.28550 D38 0.99523 -0.00273 0.00000 0.07201 0.07209 1.06732 D39 -1.01372 -0.00427 0.00000 0.05628 0.05559 -0.95813 D40 -2.99967 -0.00520 0.00000 0.05449 0.05411 -2.94555 D41 -1.18842 -0.00448 0.00000 -0.02818 -0.02794 -1.21636 D42 1.46178 -0.00395 0.00000 -0.05441 -0.05435 1.40743 Item Value Threshold Converged? Maximum Force 0.017182 0.000450 NO RMS Force 0.004795 0.000300 NO Maximum Displacement 0.147026 0.001800 NO RMS Displacement 0.046453 0.001200 NO Predicted change in Energy=-4.350152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401376 3.695301 -1.900011 2 1 0 0.719485 4.527165 -1.901606 3 1 0 2.160150 3.822261 -2.662877 4 6 0 1.046343 2.304227 -1.849397 5 1 0 1.352645 1.711451 -2.694432 6 6 0 0.944099 1.660788 -0.647630 7 1 0 0.533003 2.240317 0.154236 8 1 0 0.773059 0.608545 -0.517174 9 6 0 3.026660 1.942534 0.012348 10 1 0 2.723403 1.403607 0.889321 11 1 0 3.732597 1.383091 -0.589259 12 6 0 3.214208 3.316722 -0.147694 13 1 0 4.108253 3.621069 -0.664525 14 6 0 2.092508 4.165000 -0.239296 15 1 0 1.270764 3.848116 0.372859 16 1 0 2.149218 5.238423 -0.267123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075628 0.000000 3 H 1.083431 1.775370 0.000000 4 C 1.436557 2.247446 2.051034 0.000000 5 H 2.137555 2.992943 2.260216 1.076703 0.000000 6 C 2.432448 3.136722 3.195617 1.367008 2.087792 7 H 2.662889 3.080736 3.617496 2.069335 3.011050 8 H 3.440216 4.156334 4.105610 2.173670 2.508541 9 C 3.061186 3.958105 3.382462 2.742002 3.190985 10 H 3.844475 4.643444 4.334196 3.335299 3.849289 11 H 3.535389 4.548219 3.566796 3.106831 3.194330 12 C 2.549568 3.281010 2.773582 2.936082 3.539518 13 H 2.976427 3.719560 2.798034 3.537413 3.919252 14 C 1.859100 2.186236 2.448630 2.673828 3.548942 15 H 2.281742 2.436844 3.163443 2.715212 3.739026 16 H 2.367872 2.285073 2.783034 3.511329 4.354984 6 7 8 9 10 6 C 0.000000 7 H 1.071374 0.000000 8 H 1.074006 1.780758 0.000000 9 C 2.202728 2.515379 2.671823 0.000000 10 H 2.365223 2.457292 2.532625 1.073074 0.000000 11 H 2.802899 3.394852 3.060062 1.083169 1.790277 12 C 2.854023 2.904939 3.664689 1.396131 2.230762 13 H 3.722212 3.919089 4.496725 2.108431 3.041280 14 C 2.785077 2.508251 3.803489 2.423906 3.049114 15 H 2.435675 1.782444 3.396276 2.616177 2.890072 16 H 3.794281 3.431958 4.836540 3.422119 4.046340 11 12 13 14 15 11 H 0.000000 12 C 2.050033 0.000000 13 H 2.270535 1.076596 0.000000 14 C 3.248289 1.409319 2.130707 0.000000 15 H 3.614227 2.080944 3.029696 1.072572 0.000000 16 H 4.180245 2.200319 2.571300 1.075281 1.764713 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 0.842826 -1.203357 -0.303486 2 1 0 1.145713 -2.043925 0.295413 3 1 0 0.671292 -1.507475 -1.329113 4 6 0 1.456229 0.095567 -0.318730 5 1 0 1.871557 0.406542 -1.262173 6 6 0 1.005437 1.082073 0.513319 7 1 0 0.699245 0.761080 1.488538 8 1 0 1.340841 2.102353 0.508517 9 6 0 -1.052964 1.199791 -0.262013 10 1 0 -1.187932 1.966417 0.476605 11 1 0 -1.095193 1.590626 -1.271329 12 6 0 -1.469510 -0.132245 -0.225270 13 1 0 -1.935543 -0.513088 -1.117924 14 6 0 -0.780910 -1.053303 0.589384 15 1 0 -0.422610 -0.623941 1.504633 16 1 0 -1.094020 -2.069745 0.747616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6589114 3.8560193 2.6116918 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 232.2357454695 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) = -231.557932990 A.U. after 16 cycles Convg = 0.1902D-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 0.017897917 0.028744649 0.027875209 2 1 -0.012448770 -0.007931077 -0.006101600 3 1 -0.000528417 0.009950999 0.000628235 4 6 0.004455008 -0.030352359 0.018191168 5 1 -0.001010817 -0.000555535 -0.000280024 6 6 -0.040642459 0.010287321 -0.025702065 7 1 0.007877235 -0.005821974 0.007065782 8 1 0.007236087 -0.001689871 -0.008413581 9 6 0.048057848 0.026956722 0.005180044 10 1 -0.018397473 0.006923327 -0.003209348 11 1 0.001980174 -0.007709781 0.009722023 12 6 0.010996306 -0.041754003 -0.000085476 13 1 -0.004422452 -0.000168374 -0.008560767 14 6 -0.030382037 0.003429503 -0.019693459 15 1 -0.001100824 0.009318277 0.004238503 16 1 0.010432674 0.000372175 -0.000854644 ------------------------------------------------------------------- Cartesian Forces: Max 0.048057848 RMS 0.016680313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024707023 RMS 0.007090250 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 --- -0.05397 0.00822 0.01784 0.02098 0.02660 Eigenvalues --- 0.03844 0.04336 0.04755 0.05390 0.05872 Eigenvalues --- 0.06231 0.06432 0.06770 0.07082 0.07559 Eigenvalues --- 0.07733 0.07823 0.08168 0.08316 0.09084 Eigenvalues --- 0.09631 0.10381 0.14041 0.14091 0.17596 Eigenvalues --- 0.18359 0.21024 0.28486 0.34435 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34492 0.34533 Eigenvalues --- 0.34598 0.34635 0.37536 0.38899 0.40208 Eigenvalues --- 0.41986 0.475451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D2 D1 D22 1 0.51085 -0.45943 0.28579 0.28549 -0.15844 A25 D23 D35 D9 D6 1 -0.14675 -0.13543 -0.12189 -0.11416 -0.11298 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00359 -0.01158 -0.03963 -0.05397 2 R2 0.00446 -0.00222 -0.01786 0.00822 3 R3 0.07162 -0.11069 -0.00600 0.01784 4 R4 0.00047 -0.00334 0.00064 0.02098 5 R5 -0.04241 0.09640 -0.00044 0.02660 6 R6 -0.00238 0.01190 0.00485 0.03844 7 R7 -0.00356 0.00102 0.00287 0.04336 8 R8 0.59376 -0.45943 -0.02267 0.04755 9 R9 -0.00244 0.00157 0.00231 0.05390 10 R10 -0.00384 0.00033 0.00327 0.05872 11 R11 -0.07213 0.08049 0.00193 0.06231 12 R12 0.00047 -0.00430 -0.00080 0.06432 13 R13 0.04360 -0.10854 0.00487 0.06770 14 R14 0.00369 0.00505 -0.00163 0.07082 15 R15 0.00471 -0.00643 -0.00550 0.07559 16 R16 -0.56672 0.51085 -0.00402 0.07733 17 A1 -0.02992 0.02945 -0.00311 0.07823 18 A2 -0.04687 0.07559 -0.00528 0.08168 19 A3 -0.03607 0.03481 -0.00011 0.08316 20 A4 0.01836 -0.00583 -0.00336 0.09084 21 A5 -0.02563 0.00673 0.00806 0.09631 22 A6 0.01603 -0.00057 -0.00601 0.10381 23 A7 -0.00532 -0.03126 -0.00244 0.14041 24 A8 0.06080 -0.02136 0.00060 0.14091 25 A9 -0.10358 0.07434 -0.00422 0.17596 26 A10 0.02271 -0.01211 -0.00240 0.18359 27 A11 0.01878 0.06975 0.00055 0.21024 28 A12 -0.06170 -0.01519 0.00329 0.28486 29 A13 0.00992 0.10603 -0.00224 0.34435 30 A14 -0.06040 -0.06141 0.00000 0.34437 31 A15 -0.09683 0.07083 -0.00009 0.34437 32 A16 0.02073 -0.00916 0.00137 0.34439 33 A17 0.02484 -0.05984 0.00000 0.34441 34 A18 0.03762 -0.00692 0.00036 0.34492 35 A19 -0.01847 0.01745 0.00015 0.34533 36 A20 0.03751 -0.03813 -0.00010 0.34598 37 A21 -0.01756 0.02774 -0.00001 0.34635 38 A22 -0.00548 0.01692 -0.00768 0.37536 39 A23 -0.07409 0.05477 -0.01117 0.38899 40 A24 -0.02791 0.03261 -0.03829 0.40208 41 A25 0.00559 -0.14675 0.00335 0.41986 42 A26 0.05570 0.05869 -0.00007 0.47545 43 A27 0.09029 -0.08338 0.000001000.00000 44 A28 0.10744 -0.03290 0.000001000.00000 45 A29 -0.00802 -0.09765 0.000001000.00000 46 A30 0.05448 -0.03391 0.000001000.00000 47 D1 0.00927 0.28549 0.000001000.00000 48 D2 0.03209 0.28579 0.000001000.00000 49 D3 0.16474 0.09859 0.000001000.00000 50 D4 0.18756 0.09890 0.000001000.00000 51 D5 -0.03167 0.02901 0.000001000.00000 52 D6 0.13974 -0.11298 0.000001000.00000 53 D7 0.00035 -0.08067 0.000001000.00000 54 D8 -0.00812 0.02783 0.000001000.00000 55 D9 0.16329 -0.11416 0.000001000.00000 56 D10 0.02390 -0.08184 0.000001000.00000 57 D11 -0.03488 0.00481 0.000001000.00000 58 D12 -0.01279 0.03408 0.000001000.00000 59 D13 -0.05598 0.03842 0.000001000.00000 60 D14 -0.01796 0.01310 0.000001000.00000 61 D15 0.00413 0.04238 0.000001000.00000 62 D16 -0.03906 0.04671 0.000001000.00000 63 D17 -0.03590 0.00761 0.000001000.00000 64 D18 -0.01381 0.03688 0.000001000.00000 65 D19 -0.05701 0.04121 0.000001000.00000 66 D20 -0.03523 0.02210 0.000001000.00000 67 D21 -0.03793 0.04511 0.000001000.00000 68 D22 0.02419 -0.15844 0.000001000.00000 69 D23 0.02148 -0.13543 0.000001000.00000 70 D24 -0.14367 -0.01269 0.000001000.00000 71 D25 -0.14638 0.01032 0.000001000.00000 72 D26 0.00873 -0.09267 0.000001000.00000 73 D27 -0.15692 0.07162 0.000001000.00000 74 D28 0.00594 -0.07264 0.000001000.00000 75 D29 -0.15971 0.09165 0.000001000.00000 76 D30 0.06886 0.05584 0.000001000.00000 77 D31 0.09168 0.05615 0.000001000.00000 78 D32 0.00071 -0.10532 0.000001000.00000 79 D33 -0.02008 -0.08465 0.000001000.00000 80 D34 -0.00269 -0.07605 0.000001000.00000 81 D35 -0.01835 -0.12189 0.000001000.00000 82 D36 -0.03913 -0.10121 0.000001000.00000 83 D37 -0.02174 -0.09262 0.000001000.00000 84 D38 0.02092 -0.09582 0.000001000.00000 85 D39 0.00013 -0.07514 0.000001000.00000 86 D40 0.01752 -0.06655 0.000001000.00000 87 D41 -0.03399 0.02920 0.000001000.00000 88 D42 -0.03677 0.04923 0.000001000.00000 RFO step: Lambda0=2.095872027D-02 Lambda=-2.45894155D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.09172352 RMS(Int)= 0.00440795 Iteration 2 RMS(Cart)= 0.00500358 RMS(Int)= 0.00116293 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00116289 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00177 0.00000 -0.00198 -0.00198 2.03066 R2 2.04739 0.00035 0.00000 -0.00318 -0.00318 2.04421 R3 2.71470 0.02212 0.00000 -0.03104 -0.03028 2.68442 R4 2.03467 0.00024 0.00000 -0.00036 -0.00036 2.03431 R5 2.58327 -0.02207 0.00000 0.01972 0.02129 2.60456 R6 2.02460 -0.00088 0.00000 0.00421 0.00421 2.02881 R7 2.02958 -0.00052 0.00000 0.00007 0.00007 2.02965 R8 4.16255 0.02382 0.00000 -0.16021 -0.15997 4.00258 R9 2.02782 -0.00090 0.00000 0.00064 0.00064 2.02846 R10 2.04689 -0.00013 0.00000 -0.00278 -0.00278 2.04411 R11 2.63830 -0.02136 0.00000 0.00820 0.00728 2.64559 R12 2.03447 0.00039 0.00000 -0.00042 -0.00042 2.03405 R13 2.66323 0.02471 0.00000 -0.02273 -0.02311 2.64012 R14 2.02687 0.00051 0.00000 0.00292 0.00292 2.02978 R15 2.03199 0.00094 0.00000 -0.00134 -0.00134 2.03064 R16 3.51319 -0.02107 0.00000 0.19313 0.19215 3.70534 A1 1.93083 -0.00080 0.00000 0.01699 0.01591 1.94675 A2 2.20467 -0.00606 0.00000 -0.00901 -0.01082 2.19384 A3 1.88743 0.00264 0.00000 0.04336 0.04455 1.93197 A4 2.02101 0.00130 0.00000 -0.00095 0.00011 2.02112 A5 2.10046 0.00054 0.00000 0.01088 0.00875 2.10921 A6 2.03992 -0.00127 0.00000 -0.00414 -0.00327 2.03665 A7 2.01758 0.00349 0.00000 0.00728 0.00585 2.02343 A8 2.18934 -0.00073 0.00000 -0.03140 -0.03077 2.15857 A9 1.70367 -0.00239 0.00000 0.04321 0.04273 1.74640 A10 1.95837 0.00121 0.00000 0.00511 0.00506 1.96343 A11 1.64019 -0.00391 0.00000 0.01909 0.01911 1.65931 A12 1.81264 -0.00134 0.00000 -0.02204 -0.02172 1.79091 A13 1.48412 -0.00620 0.00000 0.04186 0.04532 1.52945 A14 1.96460 0.00140 0.00000 -0.04081 -0.04105 1.92355 A15 1.79113 -0.00161 0.00000 0.03046 0.02874 1.81987 A16 1.95919 0.00068 0.00000 -0.00013 -0.00037 1.95882 A17 2.24719 0.00101 0.00000 -0.05474 -0.05538 2.19181 A18 1.93601 0.00205 0.00000 0.02743 0.02762 1.96363 A19 2.03179 -0.00158 0.00000 0.00719 0.00646 2.03825 A20 2.08631 0.00433 0.00000 -0.00136 -0.00259 2.08371 A21 2.04834 -0.00196 0.00000 0.00714 0.00826 2.05660 A22 1.97671 -0.00105 0.00000 0.01867 0.01911 1.99582 A23 2.16587 -0.00166 0.00000 0.00017 -0.00059 2.16529 A24 1.92848 -0.00048 0.00000 0.02325 0.02205 1.95053 A25 1.61241 0.00926 0.00000 -0.04120 -0.04045 1.57196 A26 1.91667 -0.00450 0.00000 -0.00854 -0.00705 1.90963 A27 1.88079 -0.00026 0.00000 -0.02088 -0.02480 1.85599 A28 1.77407 -0.00080 0.00000 0.00091 -0.00105 1.77302 A29 1.72174 0.00528 0.00000 -0.03492 -0.03627 1.68547 A30 1.82214 0.00092 0.00000 -0.02970 -0.02704 1.79509 D1 2.06990 -0.00585 0.00000 0.18278 0.18351 2.25341 D2 -1.59765 -0.00509 0.00000 0.19286 0.19366 -1.40398 D3 -0.27764 -0.00089 0.00000 0.10567 0.10505 -0.17259 D4 2.33799 -0.00013 0.00000 0.11575 0.11521 2.45320 D5 0.64717 -0.00667 0.00000 -0.01280 -0.01302 0.63415 D6 -3.03898 0.00229 0.00000 -0.05055 -0.05055 -3.08953 D7 -1.06571 -0.00177 0.00000 -0.05754 -0.05814 -1.12385 D8 -3.02585 -0.00515 0.00000 -0.00162 -0.00176 -3.02761 D9 -0.42881 0.00380 0.00000 -0.03938 -0.03929 -0.46810 D10 1.54445 -0.00026 0.00000 -0.04636 -0.04688 1.49758 D11 -3.14039 -0.00266 0.00000 -0.12115 -0.12068 3.02211 D12 -1.18462 -0.00438 0.00000 -0.10704 -0.10687 -1.29150 D13 0.89757 -0.00224 0.00000 -0.07609 -0.07778 0.81979 D14 1.10942 -0.00515 0.00000 -0.13832 -0.13797 0.97145 D15 3.06519 -0.00687 0.00000 -0.12421 -0.12416 2.94103 D16 -1.13580 -0.00473 0.00000 -0.09326 -0.09507 -1.23087 D17 -0.88093 -0.00499 0.00000 -0.14531 -0.14469 -1.02562 D18 1.07484 -0.00671 0.00000 -0.13120 -0.13088 0.94396 D19 -3.12615 -0.00457 0.00000 -0.10025 -0.10179 3.05525 D20 -2.29684 0.00193 0.00000 0.08368 0.08473 -2.21211 D21 0.33171 0.00289 0.00000 0.11214 0.11251 0.44422 D22 2.34947 0.01111 0.00000 0.01900 0.02091 2.37038 D23 -1.30517 0.01207 0.00000 0.04746 0.04869 -1.25648 D24 -0.19479 0.00363 0.00000 0.06654 0.06703 -0.12776 D25 2.43376 0.00459 0.00000 0.09500 0.09481 2.52857 D26 0.61300 0.00226 0.00000 -0.05520 -0.05407 0.55893 D27 3.03354 -0.00260 0.00000 0.01667 0.01873 3.05227 D28 -3.04639 0.00336 0.00000 -0.02650 -0.02656 -3.07295 D29 -0.62585 -0.00150 0.00000 0.04538 0.04624 -0.57961 D30 -2.34860 0.00314 0.00000 0.10364 0.10340 -2.24520 D31 0.26704 0.00390 0.00000 0.11373 0.11356 0.38060 D32 -2.95604 -0.00657 0.00000 -0.17090 -0.17050 -3.12655 D33 1.30169 -0.00684 0.00000 -0.18026 -0.17962 1.12207 D34 -0.68573 -0.00842 0.00000 -0.18466 -0.18434 -0.87007 D35 -0.98481 -0.00453 0.00000 -0.17107 -0.17063 -1.15544 D36 -3.01026 -0.00481 0.00000 -0.18043 -0.17975 3.09318 D37 1.28550 -0.00639 0.00000 -0.18483 -0.18447 1.10104 D38 1.06732 -0.00399 0.00000 -0.13586 -0.13554 0.93178 D39 -0.95813 -0.00427 0.00000 -0.14522 -0.14466 -1.10279 D40 -2.94555 -0.00585 0.00000 -0.14962 -0.14938 -3.09493 D41 -1.21636 -0.00300 0.00000 -0.02208 -0.01836 -1.23472 D42 1.40743 -0.00190 0.00000 0.00663 0.00916 1.41658 Item Value Threshold Converged? Maximum Force 0.024707 0.000450 NO RMS Force 0.007090 0.000300 NO Maximum Displacement 0.281216 0.001800 NO RMS Displacement 0.091248 0.001200 NO Predicted change in Energy=-4.112242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331653 3.703678 -1.933993 2 1 0 0.592427 4.471506 -1.797229 3 1 0 2.011337 3.945759 -2.739977 4 6 0 1.092722 2.304345 -1.882048 5 1 0 1.465406 1.734112 -2.715605 6 6 0 1.001356 1.647340 -0.673896 7 1 0 0.528076 2.191126 0.121669 8 1 0 0.868181 0.585557 -0.581940 9 6 0 2.971072 1.930911 0.051397 10 1 0 2.645989 1.492936 0.975905 11 1 0 3.661681 1.292747 -0.483276 12 6 0 3.224464 3.291321 -0.160816 13 1 0 4.117895 3.538726 -0.707764 14 6 0 2.153860 4.186906 -0.220772 15 1 0 1.317096 3.918902 0.397067 16 1 0 2.264560 5.252744 -0.300982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074579 0.000000 3 H 1.081750 1.782831 0.000000 4 C 1.420535 2.225776 2.067398 0.000000 5 H 2.123205 3.016427 2.278161 1.076511 0.000000 6 C 2.434229 3.066760 3.251382 1.378273 2.095578 7 H 2.675686 2.981014 3.669852 2.084832 3.022842 8 H 3.430092 4.080878 4.153900 2.166779 2.495673 9 C 3.126047 3.940811 3.573859 2.721371 3.156273 10 H 3.883603 4.558429 4.497433 3.352450 3.883193 11 H 3.653245 4.609913 3.854193 3.095068 3.162550 12 C 2.626200 3.316368 2.924386 2.912230 3.470754 13 H 3.048604 3.806039 2.955191 3.471932 3.784674 14 C 1.960781 2.237027 2.534731 2.725783 3.565720 15 H 2.341021 2.376017 3.213058 2.802054 3.805789 16 H 2.436523 2.375946 2.778674 3.544860 4.341638 6 7 8 9 10 6 C 0.000000 7 H 1.073602 0.000000 8 H 1.074045 1.785662 0.000000 9 C 2.118075 2.457819 2.575508 0.000000 10 H 2.334630 2.388042 2.531959 1.073414 0.000000 11 H 2.690613 3.315497 2.883313 1.081697 1.789110 12 C 2.812140 2.925873 3.612557 1.399985 2.204758 13 H 3.645723 3.923108 4.392912 2.115797 3.030925 14 C 2.825417 2.596839 3.840980 2.414834 2.988595 15 H 2.531136 1.919272 3.503022 2.609067 2.826008 16 H 3.838449 3.545069 4.879697 3.414367 3.988996 11 12 13 14 15 11 H 0.000000 12 C 2.071096 0.000000 13 H 2.302813 1.076374 0.000000 14 C 3.273925 1.397089 2.124790 0.000000 15 H 3.628880 2.084021 3.034742 1.074116 0.000000 16 H 4.203184 2.188205 2.556986 1.074569 1.778791 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 1.070061 -1.103160 -0.244171 2 1 0 1.417781 -1.806707 0.489881 3 1 0 1.043736 -1.541168 -1.232927 4 6 0 1.429866 0.269350 -0.312566 5 1 0 1.775657 0.615875 -1.271328 6 6 0 0.819888 1.201191 0.499367 7 1 0 0.577975 0.872173 1.492264 8 1 0 1.022987 2.254868 0.453656 9 6 0 -1.166200 1.081103 -0.226770 10 1 0 -1.451821 1.734092 0.575877 11 1 0 -1.240797 1.562713 -1.192459 12 6 0 -1.427524 -0.292754 -0.291453 13 1 0 -1.781757 -0.675290 -1.233136 14 6 0 -0.724386 -1.164443 0.543779 15 1 0 -0.455144 -0.745313 1.495390 16 1 0 -0.918850 -2.218957 0.613661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222497 3.8592849 2.5708092 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 231.5241608777 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) = -231.563030183 A.U. after 16 cycles Convg = 0.4689D-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 0.010216030 0.013407640 0.012901242 2 1 -0.007585138 -0.005984390 0.001100234 3 1 -0.003185143 0.007802218 -0.000321639 4 6 0.006321156 -0.014917336 0.010557177 5 1 0.001576587 -0.001193559 0.000907591 6 6 -0.025030955 0.006495155 -0.016310190 7 1 0.004910998 -0.003930452 0.004931730 8 1 0.005618385 -0.001189314 -0.006020519 9 6 0.027198240 0.012711232 0.002594156 10 1 -0.012208413 0.005845265 -0.001362165 11 1 -0.000165687 -0.005166787 0.006804078 12 6 0.002942075 -0.022426542 -0.001363199 13 1 -0.003356291 0.000761916 -0.005435369 14 6 -0.014100726 0.001762138 -0.007834174 15 1 -0.001098218 0.006508658 0.001571761 16 1 0.007947098 -0.000485842 -0.002720714 ------------------------------------------------------------------- Cartesian Forces: Max 0.027198240 RMS 0.009313893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013634089 RMS 0.004023995 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 --- -0.04546 0.00637 0.01734 0.02089 0.02654 Eigenvalues --- 0.03748 0.04238 0.04364 0.05390 0.05974 Eigenvalues --- 0.06368 0.06486 0.06754 0.07131 0.07567 Eigenvalues --- 0.07810 0.07854 0.07933 0.08280 0.08985 Eigenvalues --- 0.09720 0.10346 0.14145 0.14233 0.17518 Eigenvalues --- 0.18027 0.20921 0.29003 0.34433 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34491 0.34534 Eigenvalues --- 0.34598 0.34636 0.37599 0.39192 0.39780 Eigenvalues --- 0.41869 0.477661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D2 D1 D22 1 0.50422 -0.44626 0.29886 0.29389 -0.14902 A25 D23 D6 D35 D9 1 -0.14858 -0.13108 -0.12188 -0.11867 -0.11655 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00336 -0.01060 -0.01827 -0.04546 2 R2 0.00434 -0.00207 -0.01824 0.00637 3 R3 0.06807 -0.09934 -0.00439 0.01734 4 R4 0.00026 -0.00310 -0.00034 0.02089 5 R5 -0.04537 0.08226 -0.00009 0.02654 6 R6 -0.00270 0.01135 0.00898 0.03748 7 R7 -0.00381 0.00093 0.01088 0.04238 8 R8 0.59164 -0.44626 -0.00613 0.04364 9 R9 -0.00270 0.00177 0.00131 0.05390 10 R10 -0.00394 -0.00004 -0.00164 0.05974 11 R11 -0.06788 0.06946 0.00005 0.06368 12 R12 0.00027 -0.00470 -0.00012 0.06486 13 R13 0.04417 -0.09985 0.00214 0.06754 14 R14 0.00337 0.00514 0.00128 0.07131 15 R15 0.00446 -0.00602 -0.00347 0.07567 16 R16 -0.57576 0.50422 -0.00166 0.07810 17 A1 -0.02624 0.02574 -0.00272 0.07854 18 A2 -0.03829 0.06565 0.00045 0.07933 19 A3 -0.03880 0.03882 -0.00018 0.08280 20 A4 0.01787 0.00035 -0.00138 0.08985 21 A5 -0.03049 0.00296 0.00416 0.09720 22 A6 0.01756 -0.00076 0.00061 0.10346 23 A7 -0.00032 -0.03461 -0.00126 0.14145 24 A8 0.06189 -0.01685 0.00077 0.14233 25 A9 -0.10635 0.06901 -0.00402 0.17518 26 A10 0.02401 -0.01157 -0.00054 0.18027 27 A11 0.01454 0.06843 -0.00040 0.20921 28 A12 -0.05851 -0.02085 0.00048 0.29003 29 A13 0.00317 0.10215 0.00114 0.34433 30 A14 -0.05459 -0.06257 0.00010 0.34437 31 A15 -0.09886 0.06725 0.00022 0.34437 32 A16 0.02390 -0.00814 0.00041 0.34438 33 A17 0.03011 -0.05429 -0.00007 0.34441 34 A18 0.03890 -0.00999 0.00077 0.34491 35 A19 -0.01705 0.01495 -0.00007 0.34534 36 A20 0.03692 -0.03242 0.00023 0.34598 37 A21 -0.01979 0.02268 -0.00003 0.34636 38 A22 -0.00415 0.01452 -0.00306 0.37599 39 A23 -0.06660 0.05260 0.00497 0.39192 40 A24 -0.02564 0.03102 -0.01985 0.39780 41 A25 0.00190 -0.14858 0.00000 0.41869 42 A26 0.05376 0.06174 -0.00066 0.47766 43 A27 0.09606 -0.09300 0.000001000.00000 44 A28 0.10607 -0.03840 0.000001000.00000 45 A29 -0.00648 -0.10079 0.000001000.00000 46 A30 0.05315 -0.03056 0.000001000.00000 47 D1 -0.00133 0.29389 0.000001000.00000 48 D2 0.01468 0.29886 0.000001000.00000 49 D3 0.16069 0.09440 0.000001000.00000 50 D4 0.17670 0.09937 0.000001000.00000 51 D5 -0.02456 0.00359 0.000001000.00000 52 D6 0.14614 -0.12188 0.000001000.00000 53 D7 0.01510 -0.10179 0.000001000.00000 54 D8 -0.00849 0.00893 0.000001000.00000 55 D9 0.16220 -0.11655 0.000001000.00000 56 D10 0.03116 -0.09646 0.000001000.00000 57 D11 -0.02627 0.03533 0.000001000.00000 58 D12 -0.00548 0.05875 0.000001000.00000 59 D13 -0.04519 0.05366 0.000001000.00000 60 D14 -0.00906 0.04099 0.000001000.00000 61 D15 0.01173 0.06440 0.000001000.00000 62 D16 -0.02798 0.05932 0.000001000.00000 63 D17 -0.02663 0.03764 0.000001000.00000 64 D18 -0.00584 0.06105 0.000001000.00000 65 D19 -0.04555 0.05597 0.000001000.00000 66 D20 -0.04408 0.01333 0.000001000.00000 67 D21 -0.04983 0.03127 0.000001000.00000 68 D22 0.01594 -0.14902 0.000001000.00000 69 D23 0.01019 -0.13108 0.000001000.00000 70 D24 -0.15054 -0.02558 0.000001000.00000 71 D25 -0.15629 -0.00764 0.000001000.00000 72 D26 0.01146 -0.08625 0.000001000.00000 73 D27 -0.15728 0.08828 0.000001000.00000 74 D28 0.00662 -0.07045 0.000001000.00000 75 D29 -0.16212 0.10408 0.000001000.00000 76 D30 0.06044 0.05442 0.000001000.00000 77 D31 0.07645 0.05939 0.000001000.00000 78 D32 0.00850 -0.09859 0.000001000.00000 79 D33 -0.00984 -0.07599 0.000001000.00000 80 D34 0.00692 -0.07120 0.000001000.00000 81 D35 -0.01079 -0.11867 0.000001000.00000 82 D36 -0.02913 -0.09607 0.000001000.00000 83 D37 -0.01237 -0.09128 0.000001000.00000 84 D38 0.02690 -0.09253 0.000001000.00000 85 D39 0.00856 -0.06993 0.000001000.00000 86 D40 0.02532 -0.06514 0.000001000.00000 87 D41 -0.03399 0.04386 0.000001000.00000 88 D42 -0.03883 0.05965 0.000001000.00000 RFO step: Lambda0=6.430362670D-03 Lambda=-1.91742597D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09854870 RMS(Int)= 0.00489026 Iteration 2 RMS(Cart)= 0.00573344 RMS(Int)= 0.00113202 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00113197 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00108 0.00000 0.00011 0.00011 2.03077 R2 2.04421 -0.00002 0.00000 -0.00444 -0.00444 2.03977 R3 2.68442 0.01106 0.00000 -0.02328 -0.02301 2.66141 R4 2.03431 0.00048 0.00000 0.00061 0.00061 2.03492 R5 2.60456 -0.01363 0.00000 -0.00011 0.00107 2.60563 R6 2.02881 -0.00050 0.00000 0.00230 0.00230 2.03111 R7 2.02965 -0.00004 0.00000 0.00145 0.00145 2.03110 R8 4.00258 0.01109 0.00000 -0.09723 -0.09712 3.90546 R9 2.02846 0.00014 0.00000 0.00401 0.00401 2.03247 R10 2.04411 -0.00042 0.00000 -0.00520 -0.00520 2.03891 R11 2.64559 -0.01047 0.00000 0.00228 0.00175 2.64734 R12 2.03405 0.00015 0.00000 -0.00161 -0.00161 2.03244 R13 2.64012 0.01029 0.00000 -0.02659 -0.02651 2.61361 R14 2.02978 0.00014 0.00000 0.00117 0.00117 2.03096 R15 2.03064 0.00054 0.00000 -0.00028 -0.00028 2.03036 R16 3.70534 -0.01215 0.00000 0.10181 0.10100 3.80634 A1 1.94675 -0.00027 0.00000 0.01148 0.01064 1.95739 A2 2.19384 -0.00313 0.00000 -0.01930 -0.02039 2.17345 A3 1.93197 0.00172 0.00000 0.04225 0.04372 1.97570 A4 2.02112 0.00112 0.00000 0.00758 0.00868 2.02979 A5 2.10921 0.00025 0.00000 0.00818 0.00526 2.11447 A6 2.03665 -0.00089 0.00000 -0.00837 -0.00701 2.02964 A7 2.02343 0.00209 0.00000 0.01009 0.00974 2.03317 A8 2.15857 -0.00021 0.00000 -0.02253 -0.02181 2.13676 A9 1.74640 -0.00130 0.00000 0.02824 0.02698 1.77338 A10 1.96343 0.00101 0.00000 0.01621 0.01606 1.97949 A11 1.65931 -0.00258 0.00000 -0.00155 -0.00174 1.65756 A12 1.79091 -0.00135 0.00000 -0.03187 -0.03105 1.75986 A13 1.52945 -0.00365 0.00000 0.01753 0.01998 1.54943 A14 1.92355 -0.00026 0.00000 -0.05063 -0.05011 1.87344 A15 1.81987 -0.00111 0.00000 0.01823 0.01513 1.83500 A16 1.95882 0.00065 0.00000 0.01125 0.01114 1.96996 A17 2.19181 0.00058 0.00000 -0.04726 -0.04677 2.14504 A18 1.96363 0.00177 0.00000 0.03727 0.03808 2.00170 A19 2.03825 -0.00003 0.00000 0.01443 0.01401 2.05226 A20 2.08371 0.00218 0.00000 0.00128 0.00008 2.08379 A21 2.05660 -0.00168 0.00000 -0.00599 -0.00506 2.05154 A22 1.99582 -0.00045 0.00000 0.01158 0.01217 2.00799 A23 2.16529 -0.00108 0.00000 -0.00698 -0.00733 2.15796 A24 1.95053 0.00034 0.00000 0.02655 0.02558 1.97611 A25 1.57196 0.00429 0.00000 -0.03626 -0.03507 1.53689 A26 1.90963 -0.00253 0.00000 -0.00819 -0.00681 1.90281 A27 1.85599 0.00011 0.00000 -0.01126 -0.01594 1.84005 A28 1.77302 0.00002 0.00000 0.00896 0.00642 1.77944 A29 1.68547 0.00230 0.00000 -0.03115 -0.03209 1.65338 A30 1.79509 -0.00006 0.00000 -0.02952 -0.02692 1.76818 D1 2.25341 -0.00125 0.00000 0.18762 0.18848 2.44189 D2 -1.40398 -0.00051 0.00000 0.20028 0.20098 -1.20301 D3 -0.17259 0.00100 0.00000 0.12861 0.12829 -0.04430 D4 2.45320 0.00174 0.00000 0.14128 0.14078 2.59399 D5 0.63415 -0.00447 0.00000 -0.03912 -0.03889 0.59526 D6 -3.08953 0.00147 0.00000 -0.02578 -0.02532 -3.11485 D7 -1.12385 -0.00140 0.00000 -0.05502 -0.05429 -1.17814 D8 -3.02761 -0.00315 0.00000 -0.02181 -0.02199 -3.04959 D9 -0.46810 0.00278 0.00000 -0.00847 -0.00841 -0.47651 D10 1.49758 -0.00009 0.00000 -0.03771 -0.03739 1.46019 D11 3.02211 -0.00275 0.00000 -0.14573 -0.14591 2.87620 D12 -1.29150 -0.00348 0.00000 -0.13256 -0.13256 -1.42405 D13 0.81979 -0.00217 0.00000 -0.10400 -0.10524 0.71455 D14 0.97145 -0.00402 0.00000 -0.16121 -0.16098 0.81047 D15 2.94103 -0.00475 0.00000 -0.14804 -0.14763 2.79340 D16 -1.23087 -0.00344 0.00000 -0.11948 -0.12032 -1.35119 D17 -1.02562 -0.00407 0.00000 -0.17134 -0.17124 -1.19685 D18 0.94396 -0.00480 0.00000 -0.15817 -0.15789 0.78608 D19 3.05525 -0.00349 0.00000 -0.12961 -0.13057 2.92468 D20 -2.21211 0.00220 0.00000 0.10299 0.10401 -2.10810 D21 0.44422 0.00272 0.00000 0.12238 0.12275 0.56697 D22 2.37038 0.00750 0.00000 0.08335 0.08470 2.45508 D23 -1.25648 0.00802 0.00000 0.10274 0.10344 -1.15304 D24 -0.12776 0.00213 0.00000 0.07294 0.07318 -0.05458 D25 2.52857 0.00265 0.00000 0.09233 0.09191 2.62048 D26 0.55893 0.00082 0.00000 -0.04700 -0.04597 0.51296 D27 3.05227 -0.00103 0.00000 0.01552 0.01746 3.06973 D28 -3.07295 0.00181 0.00000 -0.02180 -0.02202 -3.09497 D29 -0.57961 -0.00004 0.00000 0.04072 0.04141 -0.53820 D30 -2.24520 0.00304 0.00000 0.12221 0.12242 -2.12278 D31 0.38060 0.00378 0.00000 0.13487 0.13492 0.51551 D32 -3.12655 -0.00493 0.00000 -0.18173 -0.18150 2.97514 D33 1.12207 -0.00512 0.00000 -0.18699 -0.18650 0.93557 D34 -0.87007 -0.00616 0.00000 -0.19874 -0.19865 -1.06871 D35 -1.15544 -0.00396 0.00000 -0.18456 -0.18405 -1.33949 D36 3.09318 -0.00415 0.00000 -0.18981 -0.18905 2.90413 D37 1.10104 -0.00519 0.00000 -0.20157 -0.20120 0.89984 D38 0.93178 -0.00321 0.00000 -0.14518 -0.14493 0.78685 D39 -1.10279 -0.00340 0.00000 -0.15043 -0.14994 -1.25272 D40 -3.09493 -0.00444 0.00000 -0.16219 -0.16208 3.02618 D41 -1.23472 -0.00167 0.00000 -0.01964 -0.01634 -1.25106 D42 1.41658 -0.00068 0.00000 0.00557 0.00761 1.42420 Item Value Threshold Converged? Maximum Force 0.013634 0.000450 NO RMS Force 0.004024 0.000300 NO Maximum Displacement 0.310724 0.001800 NO RMS Displacement 0.098178 0.001200 NO Predicted change in Energy=-1.172687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268779 3.712852 -1.935611 2 1 0 0.490619 4.399842 -1.657481 3 1 0 1.846909 4.070527 -2.774025 4 6 0 1.143682 2.310375 -1.905928 5 1 0 1.590929 1.774042 -2.725614 6 6 0 1.043957 1.628300 -0.711763 7 1 0 0.520127 2.127310 0.083109 8 1 0 0.971946 0.556958 -0.664219 9 6 0 2.922485 1.927560 0.096165 10 1 0 2.539466 1.604160 1.047734 11 1 0 3.585593 1.206452 -0.355954 12 6 0 3.232766 3.264497 -0.184683 13 1 0 4.114397 3.458978 -0.769192 14 6 0 2.217263 4.202462 -0.227460 15 1 0 1.375002 3.990420 0.405544 16 1 0 2.383855 5.253882 -0.372883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074637 0.000000 3 H 1.079400 1.787356 0.000000 4 C 1.408358 2.203200 2.084768 0.000000 5 H 2.118224 3.040792 2.311215 1.076832 0.000000 6 C 2.427696 2.980271 3.295775 1.378841 2.091893 7 H 2.673884 2.862678 3.701306 2.092511 3.026606 8 H 3.415291 3.998250 4.190705 2.155413 2.472607 9 C 3.170193 3.886056 3.739942 2.705377 3.123947 10 H 3.868019 4.396794 4.600918 3.342315 3.894450 11 H 3.760982 4.633635 4.131951 3.095803 3.148989 12 C 2.669086 3.313233 3.045485 2.870071 3.372450 13 H 3.085859 3.847863 3.087855 3.381806 3.610331 14 C 2.014229 2.250603 2.576735 2.747694 3.539815 15 H 2.359943 2.281629 3.215396 2.866873 3.842279 16 H 2.461765 2.442113 2.730224 3.542949 4.274735 6 7 8 9 10 6 C 0.000000 7 H 1.074817 0.000000 8 H 1.074811 1.796843 0.000000 9 C 2.066682 2.410684 2.502266 0.000000 10 H 2.309320 2.298243 2.546475 1.075534 0.000000 11 H 2.600859 3.230765 2.710723 1.078944 1.795241 12 C 2.783135 2.953527 3.559780 1.400911 2.180879 13 H 3.575232 3.926645 4.278755 2.124792 3.036771 14 C 2.870106 2.698700 3.877018 2.403592 2.912234 15 H 2.633928 2.075079 3.618771 2.597270 2.731780 16 H 3.880079 3.668360 4.913192 3.402139 3.919545 11 12 13 14 15 11 H 0.000000 12 C 2.095082 0.000000 13 H 2.350378 1.075522 0.000000 14 C 3.296197 1.383060 2.108402 0.000000 15 H 3.635528 2.080053 3.027659 1.074737 0.000000 16 H 4.222102 2.171111 2.524582 1.074422 1.794455 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 1.220466 -1.001404 -0.176501 2 1 0 1.556983 -1.565637 0.673935 3 1 0 1.342661 -1.545972 -1.100416 4 6 0 1.382784 0.389484 -0.326688 5 1 0 1.646015 0.735470 -1.311863 6 6 0 0.690136 1.278329 0.467916 7 1 0 0.502213 0.970497 1.480416 8 1 0 0.780024 2.343405 0.354987 9 6 0 -1.252332 0.982375 -0.172711 10 1 0 -1.596315 1.498262 0.706101 11 1 0 -1.384421 1.558126 -1.075586 12 6 0 -1.375634 -0.403162 -0.338944 13 1 0 -1.637232 -0.766112 -1.316994 14 6 0 -0.664003 -1.252158 0.489092 15 1 0 -0.462975 -0.866427 1.471873 16 1 0 -0.755460 -2.322400 0.464567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177149 3.8911790 2.5470757 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 231.6253612979 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) = -231.575156916 A.U. after 16 cycles Convg = 0.2708D-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 0.001157463 0.001878569 0.000357647 2 1 -0.004052419 -0.005466760 0.003107750 3 1 -0.003299446 0.005067598 -0.000188647 4 6 0.007088776 -0.000404651 0.000038359 5 1 0.001581225 -0.000105893 0.000580757 6 6 -0.012256678 0.000484824 -0.003111153 7 1 0.001097123 -0.003374134 0.002675744 8 1 0.002646519 0.000031630 -0.003867609 9 6 0.010441834 0.003413644 0.001275673 10 1 -0.005806671 0.004672758 -0.001716381 11 1 0.000696252 -0.002670777 0.005442397 12 6 0.002299267 -0.011446673 -0.002259600 13 1 -0.001095840 -0.000066971 -0.002902469 14 6 -0.004533263 0.003579075 0.002308855 15 1 -0.001136836 0.005564185 0.000981354 16 1 0.005172691 -0.001156423 -0.002722675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012256678 RMS 0.004156299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006276815 RMS 0.002047178 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 --- -0.04390 0.00642 0.01728 0.02088 0.02643 Eigenvalues --- 0.03671 0.04144 0.04290 0.05339 0.06095 Eigenvalues --- 0.06420 0.06535 0.06711 0.07118 0.07579 Eigenvalues --- 0.07716 0.07954 0.08001 0.08273 0.08940 Eigenvalues --- 0.09766 0.10347 0.14250 0.14360 0.17440 Eigenvalues --- 0.17645 0.20716 0.29503 0.34432 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34491 0.34535 Eigenvalues --- 0.34598 0.34636 0.37711 0.39491 0.39829 Eigenvalues --- 0.41745 0.479991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D2 D1 A25 1 0.51397 -0.43155 0.30070 0.28785 -0.14679 D22 D6 D23 D9 D7 1 -0.14654 -0.13234 -0.12773 -0.11938 -0.11665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00320 -0.01059 -0.00358 -0.04390 2 R2 0.00425 -0.00188 -0.01484 0.00642 3 R3 0.06410 -0.09895 0.00268 0.01728 4 R4 0.00013 -0.00279 -0.00005 0.02088 5 R5 -0.04788 0.08232 0.00077 0.02643 6 R6 -0.00287 0.01124 0.00514 0.03671 7 R7 -0.00396 0.00037 0.00495 0.04144 8 R8 0.58856 -0.43155 -0.00179 0.04290 9 R9 -0.00288 0.00054 0.00014 0.05339 10 R10 -0.00400 0.00007 0.00020 0.06095 11 R11 -0.06337 0.06651 0.00014 0.06420 12 R12 0.00015 -0.00386 0.00056 0.06535 13 R13 0.04575 -0.09406 0.00125 0.06711 14 R14 0.00320 0.00555 0.00069 0.07118 15 R15 0.00429 -0.00615 0.00256 0.07579 16 R16 -0.57965 0.51397 -0.00003 0.07716 17 A1 -0.02338 0.02386 -0.00063 0.07954 18 A2 -0.03038 0.05632 -0.00081 0.08001 19 A3 -0.04177 0.04025 0.00067 0.08273 20 A4 0.01567 0.00358 -0.00059 0.08940 21 A5 -0.03201 -0.00116 -0.00250 0.09766 22 A6 0.01861 0.00313 0.00098 0.10347 23 A7 0.00277 -0.03635 0.00022 0.14250 24 A8 0.05862 -0.01337 -0.00101 0.14360 25 A9 -0.10810 0.06750 -0.00089 0.17440 26 A10 0.02337 -0.01250 -0.00018 0.17645 27 A11 0.01082 0.07204 -0.00011 0.20716 28 A12 -0.05478 -0.02307 0.00156 0.29503 29 A13 -0.00066 0.10173 0.00086 0.34432 30 A14 -0.04938 -0.05941 -0.00003 0.34437 31 A15 -0.10148 0.06661 0.00014 0.34437 32 A16 0.02410 -0.00725 -0.00040 0.34438 33 A17 0.02992 -0.04854 0.00007 0.34441 34 A18 0.03921 -0.01354 -0.00055 0.34491 35 A19 -0.01450 0.01057 0.00011 0.34535 36 A20 0.03519 -0.02804 -0.00028 0.34598 37 A21 -0.02084 0.02292 0.00000 0.34636 38 A22 -0.00387 0.01555 0.00043 0.37711 39 A23 -0.05989 0.04939 0.00493 0.39491 40 A24 -0.02355 0.02666 -0.00389 0.39829 41 A25 0.00026 -0.14679 -0.00310 0.41745 42 A26 0.05012 0.06264 0.00100 0.47999 43 A27 0.10077 -0.10088 0.000001000.00000 44 A28 0.10626 -0.04465 0.000001000.00000 45 A29 -0.00410 -0.10007 0.000001000.00000 46 A30 0.05031 -0.02753 0.000001000.00000 47 D1 -0.00624 0.28785 0.000001000.00000 48 D2 0.00464 0.30070 0.000001000.00000 49 D3 0.15969 0.08208 0.000001000.00000 50 D4 0.17056 0.09492 0.000001000.00000 51 D5 -0.01869 -0.00722 0.000001000.00000 52 D6 0.15203 -0.13234 0.000001000.00000 53 D7 0.02746 -0.11665 0.000001000.00000 54 D8 -0.00861 0.00574 0.000001000.00000 55 D9 0.16211 -0.11938 0.000001000.00000 56 D10 0.03754 -0.10369 0.000001000.00000 57 D11 -0.02079 0.04695 0.000001000.00000 58 D12 -0.00121 0.06630 0.000001000.00000 59 D13 -0.03613 0.05574 0.000001000.00000 60 D14 -0.00405 0.05047 0.000001000.00000 61 D15 0.01553 0.06983 0.000001000.00000 62 D16 -0.01938 0.05926 0.000001000.00000 63 D17 -0.02080 0.04955 0.000001000.00000 64 D18 -0.00122 0.06891 0.000001000.00000 65 D19 -0.03614 0.05834 0.000001000.00000 66 D20 -0.04981 0.00865 0.000001000.00000 67 D21 -0.05598 0.02746 0.000001000.00000 68 D22 0.01044 -0.14654 0.000001000.00000 69 D23 0.00427 -0.12773 0.000001000.00000 70 D24 -0.15612 -0.02773 0.000001000.00000 71 D25 -0.16229 -0.00892 0.000001000.00000 72 D26 0.01127 -0.08055 0.000001000.00000 73 D27 -0.15900 0.09946 0.000001000.00000 74 D28 0.00676 -0.06499 0.000001000.00000 75 D29 -0.16351 0.11502 0.000001000.00000 76 D30 0.05675 0.04825 0.000001000.00000 77 D31 0.06763 0.06109 0.000001000.00000 78 D32 0.01150 -0.09239 0.000001000.00000 79 D33 -0.00458 -0.07172 0.000001000.00000 80 D34 0.01164 -0.06840 0.000001000.00000 81 D35 -0.00785 -0.11306 0.000001000.00000 82 D36 -0.02393 -0.09238 0.000001000.00000 83 D37 -0.00771 -0.08906 0.000001000.00000 84 D38 0.02772 -0.08975 0.000001000.00000 85 D39 0.01164 -0.06907 0.000001000.00000 86 D40 0.02786 -0.06575 0.000001000.00000 87 D41 -0.03785 0.05244 0.000001000.00000 88 D42 -0.04236 0.06800 0.000001000.00000 RFO step: Lambda0=2.897423411D-04 Lambda=-1.29767994D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09355438 RMS(Int)= 0.00393902 Iteration 2 RMS(Cart)= 0.00472342 RMS(Int)= 0.00095599 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00095597 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00024 0.00000 0.00076 0.00076 2.03153 R2 2.03977 0.00006 0.00000 -0.00359 -0.00359 2.03618 R3 2.66141 0.00153 0.00000 -0.01766 -0.01776 2.64365 R4 2.03492 0.00027 0.00000 0.00218 0.00218 2.03710 R5 2.60563 -0.00102 0.00000 0.00581 0.00633 2.61196 R6 2.03111 -0.00012 0.00000 0.00026 0.00026 2.03137 R7 2.03110 -0.00038 0.00000 -0.00100 -0.00100 2.03009 R8 3.90546 0.00531 0.00000 0.04453 0.04435 3.94981 R9 2.03247 -0.00086 0.00000 -0.00186 -0.00186 2.03061 R10 2.03891 -0.00007 0.00000 -0.00440 -0.00440 2.03451 R11 2.64734 -0.00338 0.00000 -0.00769 -0.00789 2.63945 R12 2.03244 0.00067 0.00000 0.00344 0.00344 2.03588 R13 2.61361 0.00628 0.00000 0.00227 0.00272 2.61632 R14 2.03096 0.00037 0.00000 0.00162 0.00162 2.03258 R15 2.03036 0.00004 0.00000 -0.00026 -0.00026 2.03010 R16 3.80634 -0.00059 0.00000 0.05535 0.05508 3.86143 A1 1.95739 0.00033 0.00000 0.01247 0.01233 1.96972 A2 2.17345 -0.00172 0.00000 -0.03231 -0.03210 2.14135 A3 1.97570 0.00068 0.00000 0.02262 0.02351 1.99921 A4 2.02979 0.00004 0.00000 0.00328 0.00328 2.03308 A5 2.11447 0.00019 0.00000 0.01056 0.00841 2.12288 A6 2.02964 0.00026 0.00000 0.00692 0.00764 2.03728 A7 2.03317 0.00066 0.00000 0.01485 0.01509 2.04826 A8 2.13676 0.00009 0.00000 -0.01346 -0.01335 2.12341 A9 1.77338 -0.00084 0.00000 0.00662 0.00459 1.77797 A10 1.97949 0.00014 0.00000 0.01165 0.01135 1.99084 A11 1.65756 -0.00009 0.00000 -0.00770 -0.00800 1.64957 A12 1.75986 -0.00065 0.00000 -0.02174 -0.02019 1.73967 A13 1.54943 -0.00167 0.00000 -0.00784 -0.00651 1.54292 A14 1.87344 0.00046 0.00000 -0.01902 -0.01779 1.85564 A15 1.83500 -0.00014 0.00000 -0.00231 -0.00618 1.82882 A16 1.96996 0.00033 0.00000 0.01125 0.01083 1.98079 A17 2.14504 0.00032 0.00000 -0.02837 -0.02832 2.11672 A18 2.00170 0.00017 0.00000 0.03125 0.03223 2.03394 A19 2.05226 -0.00053 0.00000 0.00428 0.00457 2.05683 A20 2.08379 0.00051 0.00000 0.00532 0.00315 2.08694 A21 2.05154 0.00034 0.00000 0.00515 0.00607 2.05760 A22 2.00799 -0.00009 0.00000 0.01134 0.01155 2.01955 A23 2.15796 -0.00026 0.00000 -0.01399 -0.01377 2.14419 A24 1.97611 -0.00004 0.00000 0.00992 0.00977 1.98588 A25 1.53689 0.00202 0.00000 0.01880 0.02059 1.55748 A26 1.90281 -0.00145 0.00000 -0.02979 -0.02866 1.87416 A27 1.84005 0.00029 0.00000 0.00050 -0.00313 1.83692 A28 1.77944 -0.00036 0.00000 0.00474 0.00248 1.78192 A29 1.65338 0.00133 0.00000 0.00350 0.00324 1.65663 A30 1.76818 -0.00010 0.00000 -0.01872 -0.01710 1.75107 D1 2.44189 -0.00005 0.00000 0.07279 0.07384 2.51573 D2 -1.20301 0.00107 0.00000 0.11902 0.11953 -1.08348 D3 -0.04430 0.00088 0.00000 0.06125 0.06115 0.01684 D4 2.59399 0.00200 0.00000 0.10748 0.10683 2.70082 D5 0.59526 -0.00185 0.00000 -0.02994 -0.02949 0.56577 D6 -3.11485 -0.00007 0.00000 -0.00041 0.00061 -3.11424 D7 -1.17814 -0.00149 0.00000 -0.02929 -0.02751 -1.20565 D8 -3.04959 -0.00080 0.00000 0.01530 0.01512 -3.03447 D9 -0.47651 0.00098 0.00000 0.04482 0.04522 -0.43130 D10 1.46019 -0.00044 0.00000 0.01595 0.01710 1.47729 D11 2.87620 -0.00244 0.00000 -0.16333 -0.16348 2.71272 D12 -1.42405 -0.00259 0.00000 -0.15623 -0.15608 -1.58013 D13 0.71455 -0.00223 0.00000 -0.13081 -0.13103 0.58352 D14 0.81047 -0.00293 0.00000 -0.17803 -0.17791 0.63256 D15 2.79340 -0.00308 0.00000 -0.17093 -0.17051 2.62289 D16 -1.35119 -0.00272 0.00000 -0.14552 -0.14546 -1.49664 D17 -1.19685 -0.00293 0.00000 -0.18412 -0.18413 -1.38099 D18 0.78608 -0.00308 0.00000 -0.17701 -0.17674 0.60934 D19 2.92468 -0.00272 0.00000 -0.15160 -0.15168 2.77299 D20 -2.10810 0.00144 0.00000 0.10078 0.10134 -2.00675 D21 0.56697 0.00224 0.00000 0.13585 0.13582 0.70279 D22 2.45508 0.00351 0.00000 0.12267 0.12362 2.57869 D23 -1.15304 0.00431 0.00000 0.15775 0.15809 -0.99495 D24 -0.05458 0.00201 0.00000 0.09296 0.09284 0.03826 D25 2.62048 0.00281 0.00000 0.12804 0.12732 2.74780 D26 0.51296 0.00062 0.00000 -0.02247 -0.02197 0.49099 D27 3.06973 -0.00013 0.00000 -0.00481 -0.00374 3.06599 D28 -3.09497 0.00120 0.00000 0.01236 0.01213 -3.08284 D29 -0.53820 0.00044 0.00000 0.03002 0.03036 -0.50784 D30 -2.12278 0.00208 0.00000 0.08476 0.08533 -2.03745 D31 0.51551 0.00320 0.00000 0.13100 0.13101 0.64653 D32 2.97514 -0.00404 0.00000 -0.15576 -0.15584 2.81930 D33 0.93557 -0.00424 0.00000 -0.16950 -0.16931 0.76626 D34 -1.06871 -0.00452 0.00000 -0.17724 -0.17711 -1.24582 D35 -1.33949 -0.00311 0.00000 -0.13896 -0.13893 -1.47842 D36 2.90413 -0.00332 0.00000 -0.15269 -0.15241 2.75172 D37 0.89984 -0.00360 0.00000 -0.16044 -0.16021 0.73963 D38 0.78685 -0.00291 0.00000 -0.12786 -0.12817 0.65867 D39 -1.25272 -0.00312 0.00000 -0.14160 -0.14165 -1.39437 D40 3.02618 -0.00340 0.00000 -0.14935 -0.14945 2.87673 D41 -1.25106 -0.00068 0.00000 -0.03242 -0.03062 -1.28168 D42 1.42420 -0.00011 0.00000 0.00242 0.00348 1.42768 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.318342 0.001800 NO RMS Displacement 0.093362 0.001200 NO Predicted change in Energy=-1.033747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212277 3.723668 -1.915779 2 1 0 0.394916 4.322924 -1.557280 3 1 0 1.716288 4.165125 -2.759634 4 6 0 1.175830 2.325228 -1.927053 5 1 0 1.661953 1.838296 -2.756892 6 6 0 1.056218 1.593763 -0.760391 7 1 0 0.485420 2.029501 0.039514 8 1 0 1.053084 0.519504 -0.766165 9 6 0 2.905368 1.934759 0.152348 10 1 0 2.442508 1.726206 1.099409 11 1 0 3.559749 1.150286 -0.187495 12 6 0 3.249505 3.237526 -0.215398 13 1 0 4.117502 3.371677 -0.839299 14 6 0 2.274468 4.220083 -0.242245 15 1 0 1.450870 4.078817 0.434979 16 1 0 2.491817 5.251255 -0.450878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075039 0.000000 3 H 1.077498 1.793483 0.000000 4 C 1.398961 2.176545 2.090576 0.000000 5 H 2.112891 3.036087 2.327465 1.077984 0.000000 6 C 2.428121 2.919019 3.323337 1.382190 2.100650 7 H 2.687321 2.796021 3.729766 2.105114 3.039848 8 H 3.407877 3.940185 4.207649 2.150201 2.464331 9 C 3.216194 3.863746 3.855916 2.732705 3.165290 10 H 3.820299 4.241884 4.622547 3.335082 3.936101 11 H 3.888430 4.685949 4.370756 3.176416 3.267536 12 C 2.697764 3.335779 3.111966 2.839398 3.307168 13 H 3.118179 3.908711 3.175386 3.306312 3.472484 14 C 2.043378 2.296217 2.579115 2.763342 3.517319 15 H 2.389377 2.267978 3.206781 2.954643 3.905448 16 H 2.473193 2.546158 2.666736 3.531650 4.201746 6 7 8 9 10 6 C 0.000000 7 H 1.074953 0.000000 8 H 1.074280 1.803178 0.000000 9 C 2.090150 2.424430 2.505508 0.000000 10 H 2.323402 2.246232 2.620495 1.074551 0.000000 11 H 2.606252 3.205629 2.648795 1.076617 1.798898 12 C 2.794546 3.027289 3.537691 1.396736 2.159642 13 H 3.540998 3.970614 4.186992 2.125410 3.044959 14 C 2.941116 2.842311 3.931992 2.403424 2.836847 15 H 2.785705 2.299605 3.777524 2.606229 2.638104 16 H 3.941319 3.826985 4.955687 3.396183 3.851207 11 12 13 14 15 11 H 0.000000 12 C 2.110356 0.000000 13 H 2.381285 1.077343 0.000000 14 C 3.328454 1.384499 2.114957 0.000000 15 H 3.662122 2.089461 3.038874 1.075594 0.000000 16 H 4.245916 2.164404 2.515261 1.074283 1.800812 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 1.279367 -0.964266 -0.115184 2 1 0 1.608948 -1.416078 0.802940 3 1 0 1.474627 -1.579377 -0.978035 4 6 0 1.361376 0.412057 -0.352040 5 1 0 1.591773 0.713358 -1.361092 6 6 0 0.675123 1.323960 0.427664 7 1 0 0.528636 1.076774 1.463504 8 1 0 0.718036 2.379198 0.230917 9 6 0 -1.308026 0.946050 -0.113659 10 1 0 -1.611836 1.344169 0.837056 11 1 0 -1.525335 1.599050 -0.941591 12 6 0 -1.351524 -0.425753 -0.372765 13 1 0 -1.561413 -0.740999 -1.381346 14 6 0 -0.656485 -1.298367 0.447175 15 1 0 -0.515183 -0.972280 1.462361 16 1 0 -0.707240 -2.365897 0.338141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902507 3.8532588 2.4998826 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 230.7396615136 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) = -231.585913336 A.U. after 13 cycles Convg = 0.4659D-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 0.000251756 0.004321582 0.001950804 2 1 -0.001198717 -0.003716636 0.003437301 3 1 -0.003082471 0.003986661 -0.000241534 4 6 0.004268285 -0.006678742 0.003372334 5 1 0.001448266 -0.000266781 0.002010439 6 6 -0.008840145 0.001445294 -0.009349722 7 1 0.001070511 -0.001514477 0.001766356 8 1 0.001310705 0.000092296 -0.002558678 9 6 0.008690147 0.006719747 0.001608954 10 1 -0.004060205 0.002820214 -0.001714359 11 1 0.000542765 -0.001373220 0.003450034 12 6 0.000833333 -0.010733098 0.000009980 13 1 -0.002040492 0.000039306 -0.001129515 14 6 -0.002016200 0.002272031 -0.001048966 15 1 -0.000783055 0.003725961 0.000503277 16 1 0.003605518 -0.001140138 -0.002066705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010733098 RMS 0.003729567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007049102 RMS 0.001843127 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 18 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 --- -0.03440 0.00523 0.01685 0.01752 0.02365 Eigenvalues --- 0.02891 0.03959 0.04234 0.05321 0.06072 Eigenvalues --- 0.06437 0.06555 0.06719 0.07007 0.07510 Eigenvalues --- 0.07615 0.07944 0.08034 0.08235 0.08841 Eigenvalues --- 0.09612 0.10242 0.14511 0.14564 0.17085 Eigenvalues --- 0.17313 0.20413 0.29954 0.34430 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34489 0.34535 Eigenvalues --- 0.34596 0.34638 0.37902 0.39392 0.40019 Eigenvalues --- 0.41652 0.482351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D22 1 0.51486 -0.45775 0.27378 0.26626 -0.16707 D23 D9 A25 D6 D10 1 -0.15419 -0.14791 -0.14615 -0.14033 -0.12414 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00320 -0.00980 -0.00565 -0.03440 2 R2 0.00426 -0.00165 -0.01151 0.00523 3 R3 0.06076 -0.08913 0.00162 0.01685 4 R4 0.00013 -0.00213 -0.00245 0.01752 5 R5 -0.04959 0.08608 0.00267 0.02365 6 R6 -0.00285 0.00999 -0.00313 0.02891 7 R7 -0.00394 0.00034 -0.00037 0.03959 8 R8 0.58807 -0.45775 -0.00064 0.04234 9 R9 -0.00285 0.00054 0.00006 0.05321 10 R10 -0.00396 0.00155 -0.00049 0.06072 11 R11 -0.05955 0.06912 -0.00011 0.06437 12 R12 0.00014 -0.00144 0.00059 0.06555 13 R13 0.04740 -0.08290 -0.00062 0.06719 14 R14 0.00319 0.00378 0.00018 0.07007 15 R15 0.00429 -0.00512 0.00006 0.07510 16 R16 -0.57946 0.51486 -0.00132 0.07615 17 A1 -0.02378 0.02295 0.00019 0.07944 18 A2 -0.02809 0.05323 -0.00011 0.08034 19 A3 -0.04343 0.03872 -0.00015 0.08235 20 A4 0.01220 0.00239 -0.00067 0.08841 21 A5 -0.02957 -0.00840 -0.00140 0.09612 22 A6 0.01880 0.00252 0.00022 0.10242 23 A7 0.00456 -0.03370 -0.00081 0.14511 24 A8 0.05373 -0.01689 0.00028 0.14564 25 A9 -0.10934 0.07293 0.00017 0.17085 26 A10 0.02215 -0.01889 0.00086 0.17313 27 A11 0.00883 0.08037 -0.00014 0.20413 28 A12 -0.05163 -0.01743 -0.00079 0.29954 29 A13 -0.00145 0.10767 0.00043 0.34430 30 A14 -0.04610 -0.04440 -0.00013 0.34436 31 A15 -0.10400 0.07125 -0.00029 0.34437 32 A16 0.02295 -0.01299 0.00011 0.34438 33 A17 0.02570 -0.04330 -0.00009 0.34441 34 A18 0.04074 -0.02233 -0.00010 0.34489 35 A19 -0.01113 0.00655 0.00047 0.34535 36 A20 0.03210 -0.02362 0.00011 0.34596 37 A21 -0.02057 0.02017 0.00034 0.34638 38 A22 -0.00679 0.01309 0.00103 0.37902 39 A23 -0.05500 0.05068 0.00765 0.39392 40 A24 -0.02312 0.02238 -0.00576 0.40019 41 A25 0.00110 -0.14615 0.00047 0.41652 42 A26 0.04815 0.07109 -0.00273 0.48235 43 A27 0.10360 -0.10627 0.000001000.00000 44 A28 0.10646 -0.05649 0.000001000.00000 45 A29 -0.00164 -0.09542 0.000001000.00000 46 A30 0.04796 -0.01341 0.000001000.00000 47 D1 -0.00531 0.27378 0.000001000.00000 48 D2 0.00356 0.26626 0.000001000.00000 49 D3 0.16091 0.07645 0.000001000.00000 50 D4 0.16978 0.06893 0.000001000.00000 51 D5 -0.01613 0.00836 0.000001000.00000 52 D6 0.15517 -0.14033 0.000001000.00000 53 D7 0.03448 -0.11656 0.000001000.00000 54 D8 -0.00890 0.00078 0.000001000.00000 55 D9 0.16240 -0.14791 0.000001000.00000 56 D10 0.04171 -0.12414 0.000001000.00000 57 D11 -0.01841 0.06925 0.000001000.00000 58 D12 0.00056 0.08439 0.000001000.00000 59 D13 -0.03105 0.07336 0.000001000.00000 60 D14 -0.00295 0.06634 0.000001000.00000 61 D15 0.01601 0.08148 0.000001000.00000 62 D16 -0.01560 0.07045 0.000001000.00000 63 D17 -0.01905 0.07052 0.000001000.00000 64 D18 -0.00008 0.08566 0.000001000.00000 65 D19 -0.03169 0.07463 0.000001000.00000 66 D20 -0.05085 -0.00461 0.000001000.00000 67 D21 -0.05516 0.00827 0.000001000.00000 68 D22 0.00929 -0.16707 0.000001000.00000 69 D23 0.00497 -0.15419 0.000001000.00000 70 D24 -0.15827 -0.02268 0.000001000.00000 71 D25 -0.16258 -0.00980 0.000001000.00000 72 D26 0.00850 -0.07614 0.000001000.00000 73 D27 -0.16205 0.09684 0.000001000.00000 74 D28 0.00650 -0.06658 0.000001000.00000 75 D29 -0.16405 0.10640 0.000001000.00000 76 D30 0.05729 0.03796 0.000001000.00000 77 D31 0.06616 0.03044 0.000001000.00000 78 D32 0.01062 -0.07196 0.000001000.00000 79 D33 -0.00410 -0.04642 0.000001000.00000 80 D34 0.01148 -0.04398 0.000001000.00000 81 D35 -0.00816 -0.08812 0.000001000.00000 82 D36 -0.02288 -0.06258 0.000001000.00000 83 D37 -0.00730 -0.06014 0.000001000.00000 84 D38 0.02252 -0.06352 0.000001000.00000 85 D39 0.00779 -0.03798 0.000001000.00000 86 D40 0.02337 -0.03554 0.000001000.00000 87 D41 -0.04445 0.06010 0.000001000.00000 88 D42 -0.04645 0.06966 0.000001000.00000 RFO step: Lambda0=9.041951260D-04 Lambda=-9.87518530D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09338786 RMS(Int)= 0.00437967 Iteration 2 RMS(Cart)= 0.00517724 RMS(Int)= 0.00110749 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00110745 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03153 -0.00001 0.00000 -0.00208 -0.00208 2.02945 R2 2.03618 0.00038 0.00000 -0.00190 -0.00190 2.03427 R3 2.64365 0.00473 0.00000 -0.01177 -0.01197 2.63168 R4 2.03710 -0.00077 0.00000 -0.00305 -0.00305 2.03404 R5 2.61196 -0.00705 0.00000 -0.00915 -0.00885 2.60311 R6 2.03137 0.00013 0.00000 0.00272 0.00272 2.03409 R7 2.03009 -0.00008 0.00000 -0.00049 -0.00049 2.02960 R8 3.94981 0.00543 0.00000 0.02668 0.02695 3.97676 R9 2.03061 -0.00031 0.00000 -0.00153 -0.00153 2.02908 R10 2.03451 0.00024 0.00000 -0.00210 -0.00210 2.03241 R11 2.63945 -0.00574 0.00000 -0.01321 -0.01320 2.62625 R12 2.03588 -0.00098 0.00000 -0.00341 -0.00341 2.03247 R13 2.61632 0.00304 0.00000 -0.01012 -0.00999 2.60634 R14 2.03258 0.00043 0.00000 0.00300 0.00300 2.03557 R15 2.03010 0.00004 0.00000 -0.00097 -0.00097 2.02913 R16 3.86143 -0.00241 0.00000 0.09390 0.09348 3.95490 A1 1.96972 0.00007 0.00000 0.01471 0.01379 1.98351 A2 2.14135 -0.00062 0.00000 -0.01979 -0.02032 2.12104 A3 1.99921 0.00058 0.00000 0.03691 0.03790 2.03711 A4 2.03308 0.00080 0.00000 0.01798 0.01900 2.05208 A5 2.12288 -0.00044 0.00000 -0.00717 -0.01061 2.11227 A6 2.03728 -0.00017 0.00000 0.00701 0.00816 2.04544 A7 2.04826 0.00023 0.00000 -0.00490 -0.00497 2.04329 A8 2.12341 -0.00009 0.00000 -0.00144 -0.00079 2.12262 A9 1.77797 -0.00016 0.00000 0.00632 0.00390 1.78187 A10 1.99084 0.00031 0.00000 0.01080 0.01058 2.00142 A11 1.64957 -0.00104 0.00000 -0.00802 -0.00778 1.64179 A12 1.73967 0.00030 0.00000 -0.00717 -0.00567 1.73399 A13 1.54292 -0.00126 0.00000 0.00135 0.00250 1.54542 A14 1.85564 0.00010 0.00000 -0.01760 -0.01626 1.83939 A15 1.82882 0.00017 0.00000 -0.00216 -0.00557 1.82325 A16 1.98079 0.00035 0.00000 0.01075 0.01047 1.99125 A17 2.11672 0.00027 0.00000 -0.01922 -0.01878 2.09794 A18 2.03394 -0.00005 0.00000 0.01741 0.01785 2.05179 A19 2.05683 -0.00020 0.00000 0.00583 0.00571 2.06255 A20 2.08694 0.00033 0.00000 0.00481 0.00341 2.09034 A21 2.05760 0.00003 0.00000 0.00469 0.00509 2.06270 A22 2.01955 -0.00030 0.00000 0.00804 0.00837 2.02791 A23 2.14419 -0.00026 0.00000 -0.00434 -0.00411 2.14008 A24 1.98588 0.00018 0.00000 0.01462 0.01401 1.99989 A25 1.55748 0.00074 0.00000 -0.02391 -0.02280 1.53468 A26 1.87416 -0.00106 0.00000 -0.02135 -0.01923 1.85493 A27 1.83692 0.00015 0.00000 -0.01197 -0.01688 1.82004 A28 1.78192 0.00067 0.00000 0.00616 0.00295 1.78487 A29 1.65663 0.00004 0.00000 -0.02300 -0.02298 1.63364 A30 1.75107 -0.00002 0.00000 -0.01744 -0.01519 1.73588 D1 2.51573 0.00135 0.00000 0.15586 0.15685 2.67258 D2 -1.08348 0.00176 0.00000 0.20068 0.20104 -0.88244 D3 0.01684 0.00124 0.00000 0.09633 0.09577 0.11261 D4 2.70082 0.00166 0.00000 0.14115 0.13996 2.84079 D5 0.56577 -0.00118 0.00000 -0.05513 -0.05483 0.51094 D6 -3.11424 -0.00016 0.00000 -0.04275 -0.04173 3.12722 D7 -1.20565 0.00005 0.00000 -0.04778 -0.04635 -1.25201 D8 -3.03447 -0.00053 0.00000 -0.00751 -0.00809 -3.04257 D9 -0.43130 0.00050 0.00000 0.00486 0.00501 -0.42629 D10 1.47729 0.00071 0.00000 -0.00016 0.00038 1.47767 D11 2.71272 -0.00172 0.00000 -0.13100 -0.13143 2.58129 D12 -1.58013 -0.00173 0.00000 -0.12110 -0.12137 -1.70150 D13 0.58352 -0.00165 0.00000 -0.11107 -0.11188 0.47164 D14 0.63256 -0.00163 0.00000 -0.12492 -0.12483 0.50773 D15 2.62289 -0.00164 0.00000 -0.11502 -0.11476 2.50813 D16 -1.49664 -0.00156 0.00000 -0.10499 -0.10528 -1.60192 D17 -1.38099 -0.00176 0.00000 -0.13301 -0.13305 -1.51403 D18 0.60934 -0.00178 0.00000 -0.12310 -0.12298 0.48636 D19 2.77299 -0.00169 0.00000 -0.11308 -0.11349 2.65950 D20 -2.00675 0.00133 0.00000 0.08236 0.08281 -1.92395 D21 0.70279 0.00175 0.00000 0.12181 0.12143 0.82422 D22 2.57869 0.00267 0.00000 0.08871 0.08963 2.66832 D23 -0.99495 0.00309 0.00000 0.12816 0.12825 -0.86670 D24 0.03826 0.00154 0.00000 0.06854 0.06837 0.10663 D25 2.74780 0.00196 0.00000 0.10799 0.10699 2.85480 D26 0.49099 0.00062 0.00000 -0.02301 -0.02255 0.46843 D27 3.06599 -0.00006 0.00000 0.01737 0.01887 3.08486 D28 -3.08284 0.00098 0.00000 0.01673 0.01622 -3.06662 D29 -0.50784 0.00030 0.00000 0.05711 0.05765 -0.45019 D30 -2.03745 0.00213 0.00000 0.11023 0.11031 -1.92714 D31 0.64653 0.00255 0.00000 0.15505 0.15451 0.80103 D32 2.81930 -0.00286 0.00000 -0.18367 -0.18374 2.63556 D33 0.76626 -0.00270 0.00000 -0.18675 -0.18654 0.57972 D34 -1.24582 -0.00289 0.00000 -0.19311 -0.19318 -1.43901 D35 -1.47842 -0.00267 0.00000 -0.17882 -0.17860 -1.65703 D36 2.75172 -0.00251 0.00000 -0.18190 -0.18140 2.57031 D37 0.73963 -0.00270 0.00000 -0.18826 -0.18805 0.55159 D38 0.65867 -0.00247 0.00000 -0.15327 -0.15336 0.50532 D39 -1.39437 -0.00230 0.00000 -0.15635 -0.15615 -1.55053 D40 2.87673 -0.00250 0.00000 -0.16272 -0.16280 2.71393 D41 -1.28168 0.00031 0.00000 -0.00230 -0.00021 -1.28189 D42 1.42768 0.00067 0.00000 0.03744 0.03857 1.46624 Item Value Threshold Converged? Maximum Force 0.007049 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.327012 0.001800 NO RMS Displacement 0.093290 0.001200 NO Predicted change in Energy=-7.445293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146615 3.720389 -1.899032 2 1 0 0.330804 4.221726 -1.412760 3 1 0 1.543241 4.258985 -2.742497 4 6 0 1.218828 2.330698 -1.953361 5 1 0 1.756661 1.891479 -2.775791 6 6 0 1.074962 1.567284 -0.815809 7 1 0 0.458167 1.969488 -0.030682 8 1 0 1.115968 0.494553 -0.848720 9 6 0 2.877729 1.947322 0.201119 10 1 0 2.347135 1.834022 1.127702 11 1 0 3.521376 1.120152 -0.040170 12 6 0 3.262467 3.209755 -0.234372 13 1 0 4.125007 3.285866 -0.872349 14 6 0 2.341033 4.235697 -0.259575 15 1 0 1.527628 4.161538 0.442699 16 1 0 2.600154 5.239662 -0.538662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073941 0.000000 3 H 1.076491 1.799887 0.000000 4 C 1.392626 2.157968 2.108619 0.000000 5 H 2.117964 3.053027 2.377339 1.076368 0.000000 6 C 2.411300 2.820671 3.343153 1.377506 2.100321 7 H 2.651480 2.645550 3.711216 2.098992 3.037728 8 H 3.392655 3.850512 4.235553 2.145283 2.464851 9 C 3.248254 3.776817 3.973603 2.746036 3.181494 10 H 3.763077 4.027490 4.637364 3.318541 3.948318 11 H 3.981971 4.656557 4.589975 3.229156 3.345563 12 C 2.740194 3.317730 3.216724 2.811427 3.234828 13 H 3.180205 3.945105 3.333156 3.244504 3.343122 14 C 2.092844 2.317553 2.608049 2.785189 3.488293 15 H 2.413190 2.208787 3.186725 3.031243 3.945161 16 H 2.504311 2.636322 2.633569 3.517316 4.114190 6 7 8 9 10 6 C 0.000000 7 H 1.076395 0.000000 8 H 1.074019 1.810338 0.000000 9 C 2.104410 2.430741 2.513265 0.000000 10 H 2.338121 2.220001 2.686298 1.073743 0.000000 11 H 2.605089 3.178791 2.613641 1.075505 1.803435 12 C 2.796598 3.073084 3.515282 1.389753 2.141430 13 H 3.501356 3.985846 4.104425 2.121258 3.044485 14 C 3.005455 2.955212 3.980457 2.395192 2.773558 15 H 2.918715 2.484535 3.909476 2.604589 2.560889 16 H 3.986149 3.942104 4.981466 3.385827 3.799891 11 12 13 14 15 11 H 0.000000 12 C 2.114519 0.000000 13 H 2.397334 1.075538 0.000000 14 C 3.338858 1.379215 2.111927 0.000000 15 H 3.668545 2.091406 3.040153 1.077179 0.000000 16 H 4.250589 2.156796 2.500768 1.073768 1.809898 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 1.297054 -0.978174 -0.051715 2 1 0 1.531974 -1.323018 0.937852 3 1 0 1.555562 -1.679762 -0.826169 4 6 0 1.356256 0.372605 -0.385330 5 1 0 1.550102 0.623782 -1.413874 6 6 0 0.724834 1.322880 0.386554 7 1 0 0.615966 1.108437 1.435738 8 1 0 0.775098 2.368285 0.145474 9 6 0 -1.303200 0.968575 -0.049437 10 1 0 -1.543790 1.277018 0.950515 11 1 0 -1.562619 1.688380 -0.805277 12 6 0 -1.353667 -0.375917 -0.397588 13 1 0 -1.549995 -0.627518 -1.424689 14 6 0 -0.720564 -1.312181 0.392869 15 1 0 -0.604052 -1.055925 1.432616 16 1 0 -0.772527 -2.366410 0.195693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5992169 3.8097617 2.4656587 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 230.3014035281 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) = -231.593374379 A.U. after 14 cycles Convg = 0.4437D-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 0.000067211 -0.000380973 -0.000861996 2 1 -0.000944713 -0.003021195 0.001512369 3 1 -0.001945406 0.001929049 0.000573488 4 6 0.000993365 0.002038482 -0.000600605 5 1 0.000837316 0.000447529 0.000392847 6 6 -0.003884318 -0.001966664 -0.001431975 7 1 0.000503809 -0.002542095 0.000722561 8 1 0.000973563 0.000223657 -0.001603144 9 6 0.002645163 0.000798235 0.000897614 10 1 -0.001892848 0.001369819 -0.000721801 11 1 -0.000053892 -0.001020267 0.002431076 12 6 0.000166526 -0.002850889 0.000906283 13 1 -0.000713453 0.000164311 -0.001202271 14 6 0.000237114 0.002341004 0.000951457 15 1 0.000610026 0.003533613 -0.000543318 16 1 0.002400537 -0.001063616 -0.001422584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003884318 RMS 0.001582792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002519576 RMS 0.001053194 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 16 17 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 --- -0.03069 0.00429 0.01538 0.01673 0.02321 Eigenvalues --- 0.02437 0.03983 0.04166 0.05221 0.06092 Eigenvalues --- 0.06438 0.06602 0.06691 0.07000 0.07394 Eigenvalues --- 0.07572 0.07955 0.08078 0.08242 0.08796 Eigenvalues --- 0.09596 0.10137 0.14723 0.14774 0.16598 Eigenvalues --- 0.17264 0.20013 0.30333 0.34429 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34489 0.34531 Eigenvalues --- 0.34596 0.34644 0.38117 0.39450 0.40242 Eigenvalues --- 0.41614 0.484871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D22 1 0.49309 -0.49117 0.27044 0.24722 -0.19159 D23 A25 D9 D6 D10 1 -0.18201 -0.15329 -0.15265 -0.13059 -0.12503 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00309 -0.00882 -0.00146 -0.03069 2 R2 0.00417 -0.00106 -0.00804 0.00429 3 R3 0.05748 -0.08974 -0.00118 0.01538 4 R4 0.00006 -0.00243 0.00087 0.01673 5 R5 -0.05129 0.08191 0.00109 0.02321 6 R6 -0.00296 0.01236 -0.00038 0.02437 7 R7 -0.00403 0.00072 0.00039 0.03983 8 R8 0.58440 -0.49117 -0.00014 0.04166 9 R9 -0.00295 0.00131 -0.00074 0.05221 10 R10 -0.00404 0.00176 0.00116 0.06092 11 R11 -0.05664 0.06531 -0.00041 0.06438 12 R12 0.00006 -0.00222 -0.00003 0.06602 13 R13 0.05012 -0.08086 0.00041 0.06691 14 R14 0.00308 0.00650 0.00037 0.07000 15 R15 0.00418 -0.00480 -0.00058 0.07394 16 R16 -0.58117 0.49309 -0.00095 0.07572 17 A1 -0.02154 0.01629 -0.00115 0.07955 18 A2 -0.02119 0.04616 0.00040 0.08078 19 A3 -0.04371 0.03781 0.00020 0.08242 20 A4 0.00766 0.00400 0.00007 0.08796 21 A5 -0.02574 -0.01202 -0.00058 0.09596 22 A6 0.01841 -0.00064 0.00047 0.10137 23 A7 0.00717 -0.03302 0.00053 0.14723 24 A8 0.05031 -0.02484 -0.00004 0.14774 25 A9 -0.10999 0.08677 -0.00026 0.16598 26 A10 0.02161 -0.02046 0.00124 0.17264 27 A11 0.00377 0.08939 -0.00127 0.20013 28 A12 -0.04674 -0.01947 0.00270 0.30333 29 A13 -0.00307 0.11549 -0.00005 0.34429 30 A14 -0.04364 -0.04548 0.00037 0.34436 31 A15 -0.10562 0.08523 0.00023 0.34437 32 A16 0.02227 -0.01399 -0.00015 0.34438 33 A17 0.02209 -0.04937 0.00014 0.34441 34 A18 0.04250 -0.02390 0.00024 0.34489 35 A19 -0.00711 0.00723 -0.00067 0.34531 36 A20 0.02660 -0.02519 -0.00012 0.34596 37 A21 -0.01930 0.01975 -0.00109 0.34644 38 A22 -0.00717 0.00948 0.00065 0.38117 39 A23 -0.05030 0.04687 0.00038 0.39450 40 A24 -0.02141 0.01983 0.00208 0.40242 41 A25 0.00182 -0.15329 0.00195 0.41614 42 A26 0.04456 0.08264 0.00029 0.48487 43 A27 0.10568 -0.10734 0.000001000.00000 44 A28 0.10818 -0.04893 0.000001000.00000 45 A29 -0.00012 -0.09766 0.000001000.00000 46 A30 0.04451 -0.01066 0.000001000.00000 47 D1 -0.00668 0.27044 0.000001000.00000 48 D2 -0.00115 0.24722 0.000001000.00000 49 D3 0.16195 0.07824 0.000001000.00000 50 D4 0.16748 0.05502 0.000001000.00000 51 D5 -0.01083 0.03968 0.000001000.00000 52 D6 0.16065 -0.13059 0.000001000.00000 53 D7 0.04435 -0.10296 0.000001000.00000 54 D8 -0.00771 0.01761 0.000001000.00000 55 D9 0.16377 -0.15265 0.000001000.00000 56 D10 0.04747 -0.12503 0.000001000.00000 57 D11 -0.01383 0.05382 0.000001000.00000 58 D12 0.00419 0.06840 0.000001000.00000 59 D13 -0.02276 0.06159 0.000001000.00000 60 D14 -0.00048 0.04560 0.000001000.00000 61 D15 0.01754 0.06019 0.000001000.00000 62 D16 -0.00942 0.05338 0.000001000.00000 63 D17 -0.01605 0.05025 0.000001000.00000 64 D18 0.00197 0.06484 0.000001000.00000 65 D19 -0.02498 0.05803 0.000001000.00000 66 D20 -0.05465 -0.01630 0.000001000.00000 67 D21 -0.05862 -0.00672 0.000001000.00000 68 D22 0.00697 -0.19159 0.000001000.00000 69 D23 0.00299 -0.18201 0.000001000.00000 70 D24 -0.16113 -0.02584 0.000001000.00000 71 D25 -0.16510 -0.01626 0.000001000.00000 72 D26 0.00774 -0.05568 0.000001000.00000 73 D27 -0.16378 0.10981 0.000001000.00000 74 D28 0.00648 -0.04889 0.000001000.00000 75 D29 -0.16505 0.11660 0.000001000.00000 76 D30 0.05692 0.02948 0.000001000.00000 77 D31 0.06245 0.00627 0.000001000.00000 78 D32 0.01069 -0.06297 0.000001000.00000 79 D33 -0.00192 -0.03650 0.000001000.00000 80 D34 0.01338 -0.03423 0.000001000.00000 81 D35 -0.00725 -0.08499 0.000001000.00000 82 D36 -0.01985 -0.05852 0.000001000.00000 83 D37 -0.00455 -0.05624 0.000001000.00000 84 D38 0.01984 -0.05581 0.000001000.00000 85 D39 0.00724 -0.02934 0.000001000.00000 86 D40 0.02254 -0.02706 0.000001000.00000 87 D41 -0.04824 0.08075 0.000001000.00000 88 D42 -0.04951 0.08754 0.000001000.00000 RFO step: Lambda0=6.913634365D-05 Lambda=-6.35856354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09488676 RMS(Int)= 0.00361286 Iteration 2 RMS(Cart)= 0.00456389 RMS(Int)= 0.00107767 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00107767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00001 0.00000 -0.00095 -0.00095 2.02850 R2 2.03427 -0.00020 0.00000 -0.00324 -0.00324 2.03103 R3 2.63168 0.00024 0.00000 -0.01214 -0.01251 2.61917 R4 2.03404 -0.00006 0.00000 0.00127 0.00127 2.03531 R5 2.60311 0.00090 0.00000 0.00857 0.00902 2.61213 R6 2.03409 -0.00071 0.00000 -0.00172 -0.00172 2.03237 R7 2.02960 -0.00014 0.00000 -0.00061 -0.00061 2.02899 R8 3.97676 0.00252 0.00000 0.02545 0.02545 4.00221 R9 2.02908 0.00017 0.00000 0.00064 0.00064 2.02972 R10 2.03241 0.00021 0.00000 -0.00122 -0.00122 2.03119 R11 2.62625 0.00107 0.00000 0.00224 0.00207 2.62832 R12 2.03247 0.00015 0.00000 0.00233 0.00233 2.03480 R13 2.60634 0.00134 0.00000 0.00053 0.00104 2.60737 R14 2.03557 -0.00106 0.00000 -0.00362 -0.00362 2.03196 R15 2.02913 -0.00005 0.00000 -0.00056 -0.00056 2.02856 R16 3.95490 0.00116 0.00000 0.06402 0.06375 4.01865 A1 1.98351 0.00025 0.00000 0.01084 0.01060 1.99412 A2 2.12104 -0.00034 0.00000 -0.02108 -0.02112 2.09992 A3 2.03711 -0.00017 0.00000 0.01776 0.01885 2.05596 A4 2.05208 -0.00131 0.00000 -0.00143 -0.00103 2.05104 A5 2.11227 0.00160 0.00000 0.00616 0.00362 2.11589 A6 2.04544 -0.00022 0.00000 0.00969 0.01075 2.05619 A7 2.04329 0.00036 0.00000 0.00798 0.00827 2.05156 A8 2.12262 0.00020 0.00000 -0.00555 -0.00533 2.11729 A9 1.78187 -0.00093 0.00000 0.00569 0.00346 1.78532 A10 2.00142 -0.00029 0.00000 0.00045 0.00027 2.00170 A11 1.64179 -0.00022 0.00000 -0.01053 -0.01078 1.63101 A12 1.73399 0.00061 0.00000 -0.00119 0.00066 1.73465 A13 1.54542 -0.00043 0.00000 0.00618 0.00752 1.55294 A14 1.83939 -0.00003 0.00000 -0.02055 -0.01909 1.82030 A15 1.82325 0.00004 0.00000 -0.00114 -0.00492 1.81833 A16 1.99125 -0.00011 0.00000 0.00179 0.00148 1.99273 A17 2.09794 0.00071 0.00000 -0.00379 -0.00373 2.09421 A18 2.05179 -0.00033 0.00000 0.01006 0.01084 2.06263 A19 2.06255 -0.00089 0.00000 -0.00216 -0.00192 2.06063 A20 2.09034 0.00176 0.00000 0.01552 0.01401 2.10435 A21 2.06270 -0.00088 0.00000 -0.00520 -0.00453 2.05817 A22 2.02791 0.00014 0.00000 0.01401 0.01449 2.04241 A23 2.14008 -0.00003 0.00000 -0.01285 -0.01266 2.12742 A24 1.99989 -0.00023 0.00000 0.00290 0.00267 2.00256 A25 1.53468 0.00069 0.00000 0.01620 0.01810 1.55278 A26 1.85493 -0.00080 0.00000 -0.02854 -0.02686 1.82807 A27 1.82004 0.00058 0.00000 -0.00387 -0.00855 1.81149 A28 1.78487 -0.00078 0.00000 0.00331 0.00031 1.78518 A29 1.63364 0.00021 0.00000 -0.00800 -0.00792 1.62572 A30 1.73588 0.00083 0.00000 -0.00264 -0.00060 1.73529 D1 2.67258 0.00018 0.00000 0.07762 0.07891 2.75149 D2 -0.88244 0.00027 0.00000 0.11848 0.11895 -0.76349 D3 0.11261 0.00058 0.00000 0.05942 0.05923 0.17184 D4 2.84079 0.00067 0.00000 0.10028 0.09926 2.94005 D5 0.51094 -0.00006 0.00000 -0.00976 -0.00927 0.50167 D6 3.12722 0.00042 0.00000 -0.00341 -0.00223 3.12500 D7 -1.25201 0.00061 0.00000 -0.00322 -0.00126 -1.25327 D8 -3.04257 -0.00022 0.00000 0.02843 0.02820 -3.01437 D9 -0.42629 0.00026 0.00000 0.03478 0.03524 -0.39104 D10 1.47767 0.00045 0.00000 0.03498 0.03621 1.51388 D11 2.58129 -0.00116 0.00000 -0.13747 -0.13759 2.44371 D12 -1.70150 -0.00140 0.00000 -0.13583 -0.13580 -1.83730 D13 0.47164 -0.00177 0.00000 -0.13515 -0.13522 0.33642 D14 0.50773 -0.00128 0.00000 -0.14394 -0.14382 0.36391 D15 2.50813 -0.00152 0.00000 -0.14229 -0.14204 2.36609 D16 -1.60192 -0.00190 0.00000 -0.14161 -0.14145 -1.74337 D17 -1.51403 -0.00103 0.00000 -0.14192 -0.14188 -1.65592 D18 0.48636 -0.00127 0.00000 -0.14028 -0.14010 0.34626 D19 2.65950 -0.00165 0.00000 -0.13960 -0.13952 2.51998 D20 -1.92395 0.00117 0.00000 0.09037 0.09067 -1.83327 D21 0.82422 0.00091 0.00000 0.11180 0.11135 0.93556 D22 2.66832 0.00143 0.00000 0.08488 0.08589 2.75421 D23 -0.86670 0.00117 0.00000 0.10632 0.10657 -0.76014 D24 0.10663 0.00099 0.00000 0.06929 0.06911 0.17574 D25 2.85480 0.00073 0.00000 0.09073 0.08978 2.94458 D26 0.46843 0.00084 0.00000 0.01950 0.01995 0.48838 D27 3.08486 0.00052 0.00000 0.02941 0.03078 3.11564 D28 -3.06662 0.00058 0.00000 0.04161 0.04117 -3.02546 D29 -0.45019 0.00026 0.00000 0.05153 0.05199 -0.39820 D30 -1.92714 0.00128 0.00000 0.08798 0.08859 -1.83855 D31 0.80103 0.00136 0.00000 0.12884 0.12862 0.92965 D32 2.63556 -0.00212 0.00000 -0.17547 -0.17534 2.46022 D33 0.57972 -0.00218 0.00000 -0.18842 -0.18826 0.39146 D34 -1.43901 -0.00211 0.00000 -0.18928 -0.18922 -1.62823 D35 -1.65703 -0.00172 0.00000 -0.16181 -0.16158 -1.81861 D36 2.57031 -0.00178 0.00000 -0.17476 -0.17450 2.39581 D37 0.55159 -0.00172 0.00000 -0.17561 -0.17546 0.37612 D38 0.50532 -0.00202 0.00000 -0.15763 -0.15739 0.34793 D39 -1.55053 -0.00208 0.00000 -0.17058 -0.17031 -1.72084 D40 2.71393 -0.00202 0.00000 -0.17143 -0.17127 2.54266 D41 -1.28189 0.00097 0.00000 0.02263 0.02447 -1.25741 D42 1.46624 0.00071 0.00000 0.04474 0.04569 1.51194 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.281144 0.001800 NO RMS Displacement 0.094847 0.001200 NO Predicted change in Energy=-4.960390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.087016 3.720644 -1.865040 2 1 0 0.272688 4.131993 -1.299421 3 1 0 1.394466 4.324386 -2.699373 4 6 0 1.243859 2.347417 -1.968294 5 1 0 1.810403 1.972752 -2.804159 6 6 0 1.098310 1.524620 -0.867150 7 1 0 0.434858 1.851407 -0.086312 8 1 0 1.204655 0.459315 -0.948652 9 6 0 2.840612 1.960885 0.255109 10 1 0 2.250001 1.920995 1.151346 11 1 0 3.473349 1.104808 0.106442 12 6 0 3.267820 3.187638 -0.241913 13 1 0 4.125510 3.199605 -0.892805 14 6 0 2.406362 4.264429 -0.288346 15 1 0 1.617694 4.290943 0.442063 16 1 0 2.720172 5.226780 -0.645756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073436 0.000000 3 H 1.074775 1.804236 0.000000 4 C 1.386006 2.138989 2.113188 0.000000 5 H 2.111955 3.048134 2.390432 1.077040 0.000000 6 C 2.412142 2.768917 3.359083 1.382279 2.111848 7 H 2.661434 2.588243 3.723514 2.107692 3.048531 8 H 3.389671 3.805281 4.247331 2.146191 2.469884 9 C 3.266020 3.704660 4.050487 2.764516 3.228094 10 H 3.699980 3.847666 4.619119 3.305497 3.980194 11 H 4.052644 4.624341 4.749741 3.289261 3.462704 12 C 2.770296 3.313751 3.292531 2.789763 3.188278 13 H 3.232517 3.984837 3.462286 3.191679 3.243171 14 C 2.126580 2.364821 2.615450 2.801531 3.454890 15 H 2.435075 2.206145 3.149535 3.118793 3.993633 16 H 2.534225 2.759713 2.605600 3.495617 4.009374 6 7 8 9 10 6 C 0.000000 7 H 1.075484 0.000000 8 H 1.073698 1.809458 0.000000 9 C 2.117879 2.432326 2.525887 0.000000 10 H 2.357506 2.198041 2.763919 1.074083 0.000000 11 H 2.600949 3.134804 2.583961 1.074861 1.804042 12 C 2.804162 3.136144 3.492831 1.390849 2.140446 13 H 3.459794 4.011107 4.005458 2.122050 3.054657 14 C 3.090723 3.122550 4.044626 2.406291 2.754786 15 H 3.104246 2.762176 4.097080 2.638115 2.553340 16 H 4.047893 4.114460 5.011712 3.390005 3.791945 11 12 13 14 15 11 H 0.000000 12 C 2.121739 0.000000 13 H 2.410806 1.076771 0.000000 14 C 3.358203 1.379763 2.110615 0.000000 15 H 3.702372 2.099529 3.043359 1.075266 0.000000 16 H 4.257198 2.149676 2.479001 1.073470 1.809585 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 1.271413 -1.028225 0.018010 2 1 0 1.442505 -1.280168 1.047338 3 1 0 1.550857 -1.798570 -0.677419 4 6 0 1.363600 0.288552 -0.404614 5 1 0 1.552455 0.463417 -1.450450 6 6 0 0.807409 1.318053 0.331237 7 1 0 0.731278 1.183947 1.395608 8 1 0 0.891063 2.340035 0.012832 9 6 0 -1.266789 1.027113 0.017441 10 1 0 -1.437567 1.271246 1.049375 11 1 0 -1.542875 1.805430 -0.670545 12 6 0 -1.364926 -0.292735 -0.410144 13 1 0 -1.552219 -0.474208 -1.454857 14 6 0 -0.811959 -1.314476 0.334182 15 1 0 -0.732652 -1.158387 1.395098 16 1 0 -0.895343 -2.342428 0.036356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597855 3.7795362 2.4222063 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 229.4196886674 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) = -231.598420182 A.U. after 13 cycles Convg = 0.9417D-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 -0.001083521 -0.002117529 -0.001226116 2 1 0.000156411 -0.001205140 0.001615816 3 1 -0.000865650 0.001592837 0.000471842 4 6 -0.002073155 0.000421965 -0.000023831 5 1 0.000610176 -0.000268263 0.001477992 6 6 0.001301447 0.000154715 -0.002093465 7 1 -0.000222075 -0.001452140 0.000107495 8 1 0.000642799 0.000187588 -0.001587884 9 6 -0.000086558 0.001884136 -0.001592550 10 1 -0.000169414 0.001677633 -0.000304678 11 1 -0.000232778 -0.000536035 0.001207867 12 6 -0.001236526 -0.000434530 0.002564714 13 1 -0.001082486 -0.000284458 -0.000209579 14 6 0.003105478 -0.000724816 0.001272439 15 1 -0.000408052 0.002105167 -0.000408284 16 1 0.001643902 -0.001001131 -0.001271778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105478 RMS 0.001253336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002428172 RMS 0.000818425 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 15 17 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 --- -0.03036 0.00384 0.01467 0.01590 0.02165 Eigenvalues --- 0.02382 0.04021 0.04124 0.05140 0.06091 Eigenvalues --- 0.06416 0.06622 0.06693 0.06961 0.07260 Eigenvalues --- 0.07629 0.07937 0.08091 0.08246 0.08731 Eigenvalues --- 0.09567 0.10074 0.14905 0.14925 0.16203 Eigenvalues --- 0.17236 0.19655 0.30562 0.34429 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34487 0.34531 Eigenvalues --- 0.34596 0.34647 0.38316 0.39509 0.40435 Eigenvalues --- 0.41615 0.486951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D22 1 0.49255 -0.49211 0.27466 0.24955 -0.19143 D23 A25 D9 D6 D10 1 -0.18127 -0.15570 -0.15386 -0.12978 -0.12752 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00298 -0.00876 0.00114 -0.03036 2 R2 0.00407 -0.00119 -0.00515 0.00384 3 R3 0.05540 -0.09160 -0.00024 0.01467 4 R4 -0.00003 -0.00219 0.00050 0.01590 5 R5 -0.05196 0.08020 -0.00028 0.02165 6 R6 -0.00305 0.01249 -0.00021 0.02382 7 R7 -0.00413 0.00068 0.00030 0.04021 8 R8 0.58216 -0.49211 0.00023 0.04124 9 R9 -0.00305 0.00139 -0.00078 0.05140 10 R10 -0.00413 0.00158 0.00100 0.06091 11 R11 -0.05523 0.06542 -0.00049 0.06416 12 R12 -0.00003 -0.00207 0.00019 0.06622 13 R13 0.05138 -0.08023 -0.00008 0.06693 14 R14 0.00298 0.00666 -0.00044 0.06961 15 R15 0.00406 -0.00489 -0.00089 0.07260 16 R16 -0.58325 0.49255 0.00026 0.07629 17 A1 -0.02147 0.01491 -0.00062 0.07937 18 A2 -0.01866 0.04154 -0.00031 0.08091 19 A3 -0.04405 0.04107 -0.00022 0.08246 20 A4 0.00305 0.00632 0.00047 0.08731 21 A5 -0.01913 -0.01576 -0.00004 0.09567 22 A6 0.01591 0.00089 0.00022 0.10074 23 A7 0.00948 -0.03366 -0.00008 0.14905 24 A8 0.04737 -0.02474 0.00103 0.14925 25 A9 -0.10946 0.08822 -0.00039 0.16203 26 A10 0.02106 -0.02032 0.00072 0.17236 27 A11 0.00103 0.09196 -0.00120 0.19655 28 A12 -0.04444 -0.02095 0.00050 0.30562 29 A13 -0.00296 0.11668 0.00034 0.34429 30 A14 -0.04292 -0.04644 -0.00011 0.34436 31 A15 -0.10657 0.08917 0.00023 0.34437 32 A16 0.02151 -0.01324 0.00028 0.34438 33 A17 0.01920 -0.04951 -0.00005 0.34441 34 A18 0.04354 -0.02402 0.00012 0.34487 35 A19 -0.00295 0.00627 0.00016 0.34531 36 A20 0.01903 -0.02160 0.00000 0.34596 37 A21 -0.01615 0.01744 -0.00013 0.34647 38 A22 -0.00911 0.01173 -0.00073 0.38316 39 A23 -0.04725 0.04451 0.00094 0.39509 40 A24 -0.02087 0.01972 -0.00128 0.40435 41 A25 0.00129 -0.15570 0.00114 0.41615 42 A26 0.04362 0.08656 -0.00432 0.48695 43 A27 0.10790 -0.11213 0.000001000.00000 44 A28 0.10989 -0.05135 0.000001000.00000 45 A29 -0.00060 -0.09627 0.000001000.00000 46 A30 0.04317 -0.01099 0.000001000.00000 47 D1 -0.00720 0.27466 0.000001000.00000 48 D2 -0.00413 0.24955 0.000001000.00000 49 D3 0.16192 0.08212 0.000001000.00000 50 D4 0.16499 0.05701 0.000001000.00000 51 D5 -0.00751 0.04400 0.000001000.00000 52 D6 0.16421 -0.12978 0.000001000.00000 53 D7 0.05077 -0.10344 0.000001000.00000 54 D8 -0.00710 0.01991 0.000001000.00000 55 D9 0.16461 -0.15386 0.000001000.00000 56 D10 0.05118 -0.12752 0.000001000.00000 57 D11 -0.00978 0.03946 0.000001000.00000 58 D12 0.00752 0.05297 0.000001000.00000 59 D13 -0.01509 0.04631 0.000001000.00000 60 D14 0.00092 0.03165 0.000001000.00000 61 D15 0.01822 0.04516 0.000001000.00000 62 D16 -0.00439 0.03850 0.000001000.00000 63 D17 -0.01435 0.03598 0.000001000.00000 64 D18 0.00294 0.04949 0.000001000.00000 65 D19 -0.01967 0.04283 0.000001000.00000 66 D20 -0.05661 -0.01292 0.000001000.00000 67 D21 -0.06038 -0.00276 0.000001000.00000 68 D22 0.00603 -0.19143 0.000001000.00000 69 D23 0.00226 -0.18127 0.000001000.00000 70 D24 -0.16295 -0.02049 0.000001000.00000 71 D25 -0.16672 -0.01033 0.000001000.00000 72 D26 0.00792 -0.05455 0.000001000.00000 73 D27 -0.16379 0.11416 0.000001000.00000 74 D28 0.00688 -0.04671 0.000001000.00000 75 D29 -0.16483 0.12200 0.000001000.00000 76 D30 0.05522 0.03139 0.000001000.00000 77 D31 0.05829 0.00628 0.000001000.00000 78 D32 0.00998 -0.06592 0.000001000.00000 79 D33 -0.00027 -0.04208 0.000001000.00000 80 D34 0.01514 -0.04043 0.000001000.00000 81 D35 -0.00751 -0.08544 0.000001000.00000 82 D36 -0.01776 -0.06161 0.000001000.00000 83 D37 -0.00236 -0.05995 0.000001000.00000 84 D38 0.01532 -0.05191 0.000001000.00000 85 D39 0.00507 -0.02807 0.000001000.00000 86 D40 0.02048 -0.02642 0.000001000.00000 87 D41 -0.04969 0.08252 0.000001000.00000 88 D42 -0.05072 0.09036 0.000001000.00000 RFO step: Lambda0=4.269834005D-05 Lambda=-3.67716010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08744020 RMS(Int)= 0.00302116 Iteration 2 RMS(Cart)= 0.00393726 RMS(Int)= 0.00092103 Iteration 3 RMS(Cart)= 0.00000308 RMS(Int)= 0.00092102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00027 0.00000 0.00171 0.00171 2.03021 R2 2.03103 0.00028 0.00000 0.00015 0.00015 2.03118 R3 2.61917 -0.00030 0.00000 0.00137 0.00122 2.62039 R4 2.03531 -0.00073 0.00000 -0.00153 -0.00153 2.03378 R5 2.61213 -0.00243 0.00000 -0.00910 -0.00886 2.60327 R6 2.03237 -0.00023 0.00000 -0.00218 -0.00218 2.03019 R7 2.02899 0.00000 0.00000 0.00047 0.00047 2.02946 R8 4.00221 0.00055 0.00000 0.03912 0.03900 4.04121 R9 2.02972 -0.00022 0.00000 -0.00108 -0.00108 2.02865 R10 2.03119 0.00012 0.00000 -0.00058 -0.00058 2.03061 R11 2.62832 -0.00197 0.00000 -0.01319 -0.01340 2.61492 R12 2.03480 -0.00074 0.00000 -0.00163 -0.00163 2.03317 R13 2.60737 -0.00231 0.00000 -0.00137 -0.00110 2.60627 R14 2.03196 0.00007 0.00000 -0.00049 -0.00049 2.03147 R15 2.02856 0.00001 0.00000 0.00074 0.00074 2.02931 R16 4.01865 0.00172 0.00000 -0.00659 -0.00656 4.01209 A1 1.99412 0.00004 0.00000 0.00401 0.00405 1.99817 A2 2.09992 0.00030 0.00000 -0.00974 -0.00973 2.09019 A3 2.05596 0.00004 0.00000 0.00968 0.01017 2.06613 A4 2.05104 0.00007 0.00000 0.00425 0.00454 2.05558 A5 2.11589 0.00072 0.00000 0.00776 0.00654 2.12243 A6 2.05619 -0.00099 0.00000 -0.00714 -0.00660 2.04959 A7 2.05156 0.00002 0.00000 0.00807 0.00851 2.06008 A8 2.11729 -0.00032 0.00000 -0.01234 -0.01217 2.10512 A9 1.78532 -0.00003 0.00000 0.00514 0.00238 1.78770 A10 2.00170 0.00008 0.00000 0.00463 0.00447 2.00616 A11 1.63101 -0.00031 0.00000 -0.01424 -0.01400 1.61701 A12 1.73465 0.00077 0.00000 0.00847 0.01029 1.74494 A13 1.55294 0.00038 0.00000 0.01237 0.01359 1.56654 A14 1.82030 -0.00049 0.00000 -0.02086 -0.01933 1.80097 A15 1.81833 0.00053 0.00000 -0.00538 -0.00908 1.80925 A16 1.99273 0.00015 0.00000 0.00576 0.00555 1.99828 A17 2.09421 -0.00022 0.00000 -0.00957 -0.00961 2.08460 A18 2.06263 -0.00016 0.00000 0.01097 0.01177 2.07440 A19 2.06063 -0.00092 0.00000 -0.00515 -0.00443 2.05620 A20 2.10435 0.00105 0.00000 0.00891 0.00683 2.11118 A21 2.05817 -0.00025 0.00000 -0.00116 -0.00014 2.05803 A22 2.04241 0.00039 0.00000 0.01544 0.01562 2.05803 A23 2.12742 -0.00033 0.00000 -0.02014 -0.01977 2.10765 A24 2.00256 0.00002 0.00000 0.00139 0.00123 2.00379 A25 1.55278 -0.00017 0.00000 0.02545 0.02662 1.57940 A26 1.82807 -0.00066 0.00000 -0.04010 -0.03865 1.78942 A27 1.81149 0.00013 0.00000 0.00636 0.00301 1.81450 A28 1.78518 -0.00023 0.00000 0.00846 0.00602 1.79120 A29 1.62572 -0.00053 0.00000 -0.00438 -0.00428 1.62144 A30 1.73529 0.00058 0.00000 0.00366 0.00529 1.74058 D1 2.75149 0.00117 0.00000 0.04513 0.04600 2.79749 D2 -0.76349 0.00038 0.00000 0.05810 0.05827 -0.70522 D3 0.17184 0.00043 0.00000 0.03612 0.03587 0.20771 D4 2.94005 -0.00036 0.00000 0.04909 0.04814 2.98819 D5 0.50167 0.00085 0.00000 0.03212 0.03247 0.53414 D6 3.12500 0.00043 0.00000 0.03446 0.03570 -3.12249 D7 -1.25327 0.00122 0.00000 0.04330 0.04483 -1.20843 D8 -3.01437 0.00027 0.00000 0.04748 0.04698 -2.96739 D9 -0.39104 -0.00015 0.00000 0.04981 0.05021 -0.34084 D10 1.51388 0.00064 0.00000 0.05866 0.05935 1.57322 D11 2.44371 -0.00100 0.00000 -0.14821 -0.14812 2.29559 D12 -1.83730 -0.00079 0.00000 -0.14090 -0.14075 -1.97804 D13 0.33642 -0.00095 0.00000 -0.14107 -0.14075 0.19567 D14 0.36391 -0.00093 0.00000 -0.15356 -0.15348 0.21043 D15 2.36609 -0.00072 0.00000 -0.14625 -0.14610 2.21999 D16 -1.74337 -0.00088 0.00000 -0.14642 -0.14611 -1.88948 D17 -1.65592 -0.00106 0.00000 -0.15651 -0.15650 -1.81241 D18 0.34626 -0.00085 0.00000 -0.14921 -0.14912 0.19714 D19 2.51998 -0.00101 0.00000 -0.14937 -0.14912 2.37086 D20 -1.83327 0.00107 0.00000 0.09146 0.09162 -1.74166 D21 0.93556 0.00063 0.00000 0.09889 0.09834 1.03391 D22 2.75421 0.00036 0.00000 0.08305 0.08398 2.83820 D23 -0.76014 -0.00008 0.00000 0.09048 0.09071 -0.66942 D24 0.17574 0.00075 0.00000 0.06733 0.06710 0.24284 D25 2.94458 0.00031 0.00000 0.07477 0.07383 3.01841 D26 0.48838 0.00056 0.00000 0.03077 0.03111 0.51949 D27 3.11564 0.00077 0.00000 0.02458 0.02565 3.14129 D28 -3.02546 -0.00001 0.00000 0.03736 0.03695 -2.98850 D29 -0.39820 0.00019 0.00000 0.03117 0.03150 -0.36670 D30 -1.83855 0.00115 0.00000 0.07654 0.07663 -1.76192 D31 0.92965 0.00035 0.00000 0.08950 0.08890 1.01855 D32 2.46022 -0.00096 0.00000 -0.13493 -0.13493 2.32529 D33 0.39146 -0.00118 0.00000 -0.15129 -0.15107 0.24039 D34 -1.62823 -0.00117 0.00000 -0.15231 -0.15216 -1.78039 D35 -1.81861 -0.00104 0.00000 -0.12768 -0.12785 -1.94646 D36 2.39581 -0.00126 0.00000 -0.14405 -0.14399 2.25182 D37 0.37612 -0.00125 0.00000 -0.14506 -0.14508 0.23104 D38 0.34793 -0.00124 0.00000 -0.13264 -0.13284 0.21508 D39 -1.72084 -0.00146 0.00000 -0.14900 -0.14898 -1.86982 D40 2.54266 -0.00145 0.00000 -0.15002 -0.15007 2.39259 D41 -1.25741 0.00118 0.00000 0.02636 0.02775 -1.22966 D42 1.51194 0.00061 0.00000 0.03294 0.03360 1.54554 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.259090 0.001800 NO RMS Displacement 0.087329 0.001200 NO Predicted change in Energy=-2.680535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045045 3.722748 -1.812139 2 1 0 0.239757 4.071020 -1.192121 3 1 0 1.294615 4.377109 -2.627511 4 6 0 1.250061 2.360861 -1.973478 5 1 0 1.826638 2.037615 -2.822794 6 6 0 1.124442 1.482056 -0.920062 7 1 0 0.423115 1.722708 -0.142622 8 1 0 1.303948 0.432388 -1.059105 9 6 0 2.804626 1.986477 0.302968 10 1 0 2.162675 2.020827 1.162707 11 1 0 3.423109 1.109774 0.243546 12 6 0 3.266988 3.168502 -0.248231 13 1 0 4.114549 3.116532 -0.908923 14 6 0 2.454914 4.280540 -0.325963 15 1 0 1.696116 4.403156 0.425589 16 1 0 2.817178 5.196305 -0.754122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074339 0.000000 3 H 1.074852 1.807418 0.000000 4 C 1.386650 2.134450 2.120142 0.000000 5 H 2.114707 3.051561 2.407160 1.076228 0.000000 6 C 2.413048 2.749439 3.365364 1.377593 2.102882 7 H 2.678478 2.578690 3.738988 2.107869 3.041770 8 H 3.385344 3.793394 4.245092 2.134944 2.441425 9 C 3.253373 3.627556 4.072219 2.781913 3.275586 10 H 3.604905 3.666895 4.546576 3.283922 3.999678 11 H 4.087623 4.578630 4.842411 3.347021 3.579393 12 C 2.773090 3.296907 3.318428 2.774302 3.159413 13 H 3.256554 4.000657 3.534774 3.147952 3.171986 14 C 2.123107 2.387687 2.579292 2.801989 3.414617 15 H 2.427813 2.201881 3.079497 3.182052 4.020549 16 H 2.535986 2.846262 2.549287 3.461564 3.903574 6 7 8 9 10 6 C 0.000000 7 H 1.074330 0.000000 8 H 1.073945 1.811279 0.000000 9 C 2.138518 2.437154 2.553913 0.000000 10 H 2.388750 2.195183 2.863040 1.073514 0.000000 11 H 2.603161 3.086224 2.578100 1.074552 1.806535 12 C 2.808195 3.192035 3.463721 1.383756 2.127771 13 H 3.407693 4.019533 3.889301 2.112251 3.049923 14 C 3.155094 3.271747 4.082951 2.404283 2.721735 15 H 3.266560 3.021291 4.257360 2.661610 2.537029 16 H 4.085160 4.262786 5.007772 3.379436 3.766466 11 12 13 14 15 11 H 0.000000 12 C 2.122400 0.000000 13 H 2.415234 1.075906 0.000000 14 C 3.363852 1.379179 2.109299 0.000000 15 H 3.723173 2.108565 3.047153 1.075007 0.000000 16 H 4.249968 2.137812 2.456133 1.073863 1.810410 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 1.173859 -1.123558 0.082306 2 1 0 1.291820 -1.316820 1.132516 3 1 0 1.406682 -1.958530 -0.553241 4 6 0 1.379777 0.156552 -0.409339 5 1 0 1.575103 0.264037 -1.462222 6 6 0 0.941151 1.270759 0.271771 7 1 0 0.899437 1.223033 1.344229 8 1 0 1.093791 2.254031 -0.132253 9 6 0 -1.183605 1.118495 0.083385 10 1 0 -1.284937 1.292090 1.137912 11 1 0 -1.436095 1.961566 -0.533172 12 6 0 -1.376754 -0.156852 -0.417577 13 1 0 -1.553301 -0.259845 -1.473890 14 6 0 -0.935774 -1.265333 0.274480 15 1 0 -0.896787 -1.206323 1.347158 16 1 0 -1.087642 -2.253618 -0.117196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491815 3.7781222 2.4029607 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 229.2497711893 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) = -231.601236711 A.U. after 14 cycles Convg = 0.4424D-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 0.001608268 0.000195841 0.000355564 2 1 0.000433847 -0.001021970 0.000614984 3 1 -0.001558697 0.000500743 0.000160981 4 6 -0.002462763 -0.000449966 -0.001009683 5 1 0.001180195 0.000690230 0.000548310 6 6 -0.001459043 -0.000643474 -0.002346531 7 1 0.000236213 -0.000969839 0.001008150 8 1 0.000423447 0.000390443 -0.000498295 9 6 0.002716963 0.001746624 0.000395159 10 1 -0.000496251 0.000691209 -0.000135666 11 1 -0.000795138 -0.000484721 0.000156507 12 6 0.000655968 -0.003367848 0.003843437 13 1 -0.000181232 0.000222483 -0.000280075 14 6 -0.001435965 0.001818996 -0.002587048 15 1 0.000466027 0.001214276 0.000091775 16 1 0.000668161 -0.000533029 -0.000317569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003843437 RMS 0.001296555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146853 RMS 0.000577054 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 15 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 --- -0.03047 0.00320 0.01460 0.01638 0.02190 Eigenvalues --- 0.02327 0.04063 0.04124 0.05174 0.06124 Eigenvalues --- 0.06413 0.06584 0.06713 0.06917 0.07220 Eigenvalues --- 0.07715 0.07948 0.08087 0.08261 0.08677 Eigenvalues --- 0.09545 0.10053 0.14953 0.15007 0.15986 Eigenvalues --- 0.17281 0.19501 0.30669 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34441 0.34485 0.34532 Eigenvalues --- 0.34596 0.34658 0.38445 0.39537 0.40552 Eigenvalues --- 0.41622 0.489191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D22 1 0.49383 -0.49087 0.26818 0.24389 -0.20213 D23 A25 D9 D6 D10 1 -0.18881 -0.15828 -0.15637 -0.13350 -0.12926 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00307 -0.00864 -0.00136 -0.03047 2 R2 0.00416 -0.00103 -0.00310 0.00320 3 R3 0.05467 -0.09250 -0.00023 0.01460 4 R4 0.00005 -0.00224 0.00048 0.01638 5 R5 -0.05228 0.07854 0.00040 0.02190 6 R6 -0.00295 0.01227 -0.00096 0.02327 7 R7 -0.00403 0.00080 0.00104 0.04063 8 R8 0.58381 -0.49087 -0.00005 0.04124 9 R9 -0.00295 0.00131 -0.00037 0.05174 10 R10 -0.00403 0.00169 0.00022 0.06124 11 R11 -0.05413 0.06695 0.00044 0.06413 12 R12 0.00005 -0.00211 -0.00020 0.06584 13 R13 0.05205 -0.08027 -0.00006 0.06713 14 R14 0.00307 0.00666 -0.00067 0.06917 15 R15 0.00416 -0.00482 -0.00073 0.07220 16 R16 -0.58159 0.49383 0.00018 0.07715 17 A1 -0.02141 0.01382 -0.00091 0.07948 18 A2 -0.01799 0.04013 0.00055 0.08087 19 A3 -0.04365 0.04270 0.00017 0.08261 20 A4 -0.00099 0.00948 -0.00033 0.08677 21 A5 -0.01142 -0.02031 -0.00006 0.09545 22 A6 0.01255 0.00281 0.00044 0.10053 23 A7 0.01105 -0.03653 0.00025 0.14953 24 A8 0.04572 -0.02233 -0.00085 0.15007 25 A9 -0.11075 0.08837 0.00066 0.15986 26 A10 0.02082 -0.02054 0.00133 0.17281 27 A11 0.00117 0.09250 0.00027 0.19501 28 A12 -0.04356 -0.02043 0.00138 0.30669 29 A13 -0.00128 0.11514 -0.00023 0.34429 30 A14 -0.04238 -0.04509 0.00012 0.34436 31 A15 -0.10919 0.09320 0.00004 0.34437 32 A16 0.02113 -0.01273 0.00039 0.34439 33 A17 0.01681 -0.04636 0.00018 0.34441 34 A18 0.04408 -0.02670 -0.00020 0.34485 35 A19 0.00117 0.00493 -0.00026 0.34532 36 A20 0.01167 -0.01729 -0.00003 0.34596 37 A21 -0.01260 0.01561 0.00019 0.34658 38 A22 -0.01190 0.01513 0.00060 0.38445 39 A23 -0.04533 0.04280 0.00184 0.39537 40 A24 -0.02101 0.02025 0.00165 0.40552 41 A25 0.00144 -0.15828 0.00029 0.41622 42 A26 0.04339 0.08980 -0.00076 0.48919 43 A27 0.10864 -0.11491 0.000001000.00000 44 A28 0.10911 -0.05390 0.000001000.00000 45 A29 0.00059 -0.09492 0.000001000.00000 46 A30 0.04337 -0.01115 0.000001000.00000 47 D1 -0.00630 0.26818 0.000001000.00000 48 D2 -0.00318 0.24389 0.000001000.00000 49 D3 0.16352 0.07409 0.000001000.00000 50 D4 0.16665 0.04980 0.000001000.00000 51 D5 -0.00783 0.04201 0.000001000.00000 52 D6 0.16354 -0.13350 0.000001000.00000 53 D7 0.05139 -0.10638 0.000001000.00000 54 D8 -0.00736 0.01913 0.000001000.00000 55 D9 0.16400 -0.15637 0.000001000.00000 56 D10 0.05186 -0.12926 0.000001000.00000 57 D11 -0.00784 0.04707 0.000001000.00000 58 D12 0.00918 0.05876 0.000001000.00000 59 D13 -0.00995 0.05028 0.000001000.00000 60 D14 0.00002 0.04350 0.000001000.00000 61 D15 0.01705 0.05519 0.000001000.00000 62 D16 -0.00209 0.04671 0.000001000.00000 63 D17 -0.01561 0.04718 0.000001000.00000 64 D18 0.00142 0.05887 0.000001000.00000 65 D19 -0.01772 0.05039 0.000001000.00000 66 D20 -0.05484 -0.02364 0.000001000.00000 67 D21 -0.05680 -0.01032 0.000001000.00000 68 D22 0.00700 -0.20213 0.000001000.00000 69 D23 0.00504 -0.18881 0.000001000.00000 70 D24 -0.16278 -0.02748 0.000001000.00000 71 D25 -0.16474 -0.01416 0.000001000.00000 72 D26 0.00570 -0.05811 0.000001000.00000 73 D27 -0.16565 0.11292 0.000001000.00000 74 D28 0.00654 -0.04695 0.000001000.00000 75 D29 -0.16481 0.12408 0.000001000.00000 76 D30 0.05632 0.02084 0.000001000.00000 77 D31 0.05945 -0.00345 0.000001000.00000 78 D32 0.00724 -0.05405 0.000001000.00000 79 D33 -0.00069 -0.03271 0.000001000.00000 80 D34 0.01467 -0.03150 0.000001000.00000 81 D35 -0.00951 -0.06906 0.000001000.00000 82 D36 -0.01744 -0.04772 0.000001000.00000 83 D37 -0.00208 -0.04651 0.000001000.00000 84 D38 0.00832 -0.03095 0.000001000.00000 85 D39 0.00038 -0.00961 0.000001000.00000 86 D40 0.01574 -0.00840 0.000001000.00000 87 D41 -0.05430 0.07991 0.000001000.00000 88 D42 -0.05346 0.09107 0.000001000.00000 RFO step: Lambda0=6.064669659D-05 Lambda=-2.00790919D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07566680 RMS(Int)= 0.00232126 Iteration 2 RMS(Cart)= 0.00298199 RMS(Int)= 0.00070358 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00070358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 -0.00030 0.00000 -0.00178 -0.00178 2.02843 R2 2.03118 -0.00018 0.00000 -0.00147 -0.00147 2.02971 R3 2.62039 0.00011 0.00000 -0.00736 -0.00746 2.61292 R4 2.03378 -0.00001 0.00000 0.00105 0.00105 2.03483 R5 2.60327 -0.00012 0.00000 0.00706 0.00714 2.61042 R6 2.03019 0.00036 0.00000 0.00200 0.00200 2.03219 R7 2.02946 -0.00025 0.00000 -0.00061 -0.00061 2.02885 R8 4.04121 0.00215 0.00000 0.01183 0.01196 4.05317 R9 2.02865 0.00021 0.00000 0.00081 0.00081 2.02945 R10 2.03061 -0.00007 0.00000 -0.00064 -0.00064 2.02997 R11 2.61492 -0.00134 0.00000 -0.00393 -0.00394 2.61098 R12 2.03317 0.00002 0.00000 0.00142 0.00142 2.03459 R13 2.60627 0.00209 0.00000 0.00823 0.00829 2.61456 R14 2.03147 -0.00013 0.00000 -0.00060 -0.00060 2.03087 R15 2.02931 -0.00010 0.00000 -0.00013 -0.00013 2.02918 R16 4.01209 0.00004 0.00000 0.01659 0.01645 4.02854 A1 1.99817 -0.00001 0.00000 0.00184 0.00163 1.99980 A2 2.09019 0.00007 0.00000 -0.01164 -0.01152 2.07867 A3 2.06613 -0.00026 0.00000 0.01564 0.01617 2.08230 A4 2.05558 -0.00082 0.00000 -0.00362 -0.00312 2.05246 A5 2.12243 0.00041 0.00000 -0.00524 -0.00662 2.11581 A6 2.04959 0.00023 0.00000 0.00630 0.00691 2.05650 A7 2.06008 0.00032 0.00000 0.01158 0.01175 2.07182 A8 2.10512 -0.00001 0.00000 -0.00962 -0.00935 2.09577 A9 1.78770 0.00016 0.00000 0.00891 0.00696 1.79466 A10 2.00616 -0.00013 0.00000 -0.00278 -0.00290 2.00327 A11 1.61701 -0.00067 0.00000 -0.01280 -0.01258 1.60443 A12 1.74494 0.00012 0.00000 0.00532 0.00653 1.75147 A13 1.56654 -0.00018 0.00000 0.02012 0.02068 1.58721 A14 1.80097 -0.00031 0.00000 -0.02971 -0.02855 1.77242 A15 1.80925 -0.00011 0.00000 -0.00344 -0.00566 1.80359 A16 1.99828 0.00004 0.00000 0.00368 0.00369 2.00197 A17 2.08460 0.00019 0.00000 -0.00658 -0.00650 2.07810 A18 2.07440 0.00008 0.00000 0.00976 0.00994 2.08434 A19 2.05620 -0.00024 0.00000 -0.00190 -0.00146 2.05474 A20 2.11118 0.00078 0.00000 0.00782 0.00666 2.11784 A21 2.05803 -0.00070 0.00000 -0.00468 -0.00420 2.05383 A22 2.05803 -0.00032 0.00000 0.00649 0.00674 2.06477 A23 2.10765 0.00014 0.00000 -0.00981 -0.00952 2.09813 A24 2.00379 -0.00008 0.00000 -0.00127 -0.00144 2.00235 A25 1.57940 -0.00034 0.00000 0.00393 0.00472 1.58412 A26 1.78942 0.00028 0.00000 -0.01166 -0.01034 1.77907 A27 1.81450 0.00043 0.00000 -0.00476 -0.00763 1.80687 A28 1.79120 0.00015 0.00000 0.01207 0.00950 1.80070 A29 1.62144 0.00004 0.00000 -0.01072 -0.01021 1.61122 A30 1.74058 0.00029 0.00000 0.00745 0.00884 1.74941 D1 2.79749 0.00051 0.00000 0.08999 0.09064 2.88813 D2 -0.70522 -0.00001 0.00000 0.08331 0.08340 -0.62183 D3 0.20771 0.00091 0.00000 0.07784 0.07758 0.28530 D4 2.98819 0.00038 0.00000 0.07116 0.07034 3.05853 D5 0.53414 0.00018 0.00000 0.02066 0.02089 0.55503 D6 -3.12249 0.00052 0.00000 0.01827 0.01911 -3.10338 D7 -1.20843 0.00078 0.00000 0.02690 0.02792 -1.18051 D8 -2.96739 -0.00054 0.00000 0.01205 0.01165 -2.95574 D9 -0.34084 -0.00021 0.00000 0.00966 0.00987 -0.33097 D10 1.57322 0.00005 0.00000 0.01829 0.01868 1.59190 D11 2.29559 -0.00052 0.00000 -0.10832 -0.10838 2.18721 D12 -1.97804 -0.00055 0.00000 -0.10248 -0.10266 -2.08070 D13 0.19567 -0.00065 0.00000 -0.10663 -0.10662 0.08905 D14 0.21043 -0.00069 0.00000 -0.11836 -0.11827 0.09217 D15 2.21999 -0.00072 0.00000 -0.11252 -0.11255 2.10744 D16 -1.88948 -0.00082 0.00000 -0.11667 -0.11651 -2.00598 D17 -1.81241 -0.00042 0.00000 -0.11345 -0.11341 -1.92582 D18 0.19714 -0.00046 0.00000 -0.10761 -0.10769 0.08945 D19 2.37086 -0.00055 0.00000 -0.11176 -0.11165 2.25921 D20 -1.74166 0.00028 0.00000 0.05464 0.05450 -1.68716 D21 1.03391 -0.00037 0.00000 0.05735 0.05662 1.09052 D22 2.83820 0.00050 0.00000 0.03484 0.03537 2.87357 D23 -0.66942 -0.00016 0.00000 0.03754 0.03749 -0.63194 D24 0.24284 -0.00014 0.00000 0.02004 0.01982 0.26266 D25 3.01841 -0.00079 0.00000 0.02274 0.02194 3.04034 D26 0.51949 0.00087 0.00000 0.04872 0.04880 0.56829 D27 3.14129 0.00030 0.00000 0.03878 0.03969 -3.10221 D28 -2.98850 0.00031 0.00000 0.05199 0.05147 -2.93703 D29 -0.36670 -0.00026 0.00000 0.04205 0.04236 -0.32434 D30 -1.76192 0.00039 0.00000 0.08782 0.08780 -1.67413 D31 1.01855 -0.00013 0.00000 0.08114 0.08055 1.09910 D32 2.32529 -0.00095 0.00000 -0.14207 -0.14215 2.18313 D33 0.24039 -0.00066 0.00000 -0.14799 -0.14796 0.09242 D34 -1.78039 -0.00063 0.00000 -0.14543 -0.14547 -1.92586 D35 -1.94646 -0.00101 0.00000 -0.14053 -0.14051 -2.08697 D36 2.25182 -0.00072 0.00000 -0.14644 -0.14631 2.10551 D37 0.23104 -0.00069 0.00000 -0.14388 -0.14382 0.08722 D38 0.21508 -0.00099 0.00000 -0.13034 -0.13032 0.08476 D39 -1.86982 -0.00070 0.00000 -0.13625 -0.13613 -2.00595 D40 2.39259 -0.00067 0.00000 -0.13369 -0.13364 2.25895 D41 -1.22966 0.00083 0.00000 0.05226 0.05310 -1.17656 D42 1.54554 0.00027 0.00000 0.05553 0.05577 1.60131 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.234229 0.001800 NO RMS Displacement 0.075590 0.001200 NO Predicted change in Energy=-1.316443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003923 3.718388 -1.773958 2 1 0 0.228516 4.001307 -1.087747 3 1 0 1.170666 4.417100 -2.572479 4 6 0 1.257758 2.375736 -1.985413 5 1 0 1.859701 2.110079 -2.837794 6 6 0 1.150668 1.456471 -0.959901 7 1 0 0.422678 1.627271 -0.187039 8 1 0 1.386036 0.423893 -1.136107 9 6 0 2.766181 2.003529 0.340564 10 1 0 2.090923 2.093005 1.170846 11 1 0 3.357775 1.106900 0.337624 12 6 0 3.269673 3.150845 -0.241826 13 1 0 4.122689 3.050241 -0.891005 14 6 0 2.498434 4.292737 -0.366413 15 1 0 1.766230 4.498428 0.392883 16 1 0 2.895924 5.162687 -0.854495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073399 0.000000 3 H 1.074075 1.806920 0.000000 4 C 1.382700 2.123117 2.125888 0.000000 5 H 2.109683 3.049619 2.422294 1.076783 0.000000 6 C 2.408422 2.709779 3.371370 1.381374 2.111022 7 H 2.688667 2.546571 3.746059 2.119366 3.053628 8 H 3.377361 3.760331 4.249148 2.132480 2.441992 9 C 3.243070 3.531421 4.105705 2.797150 3.306814 10 H 3.534872 3.494485 4.501198 3.276595 4.015340 11 H 4.101131 4.494613 4.920323 3.378834 3.651558 12 C 2.793414 3.269175 3.382481 2.772849 3.132134 13 H 3.309491 4.013455 3.661980 3.140145 3.129697 14 C 2.131812 2.399538 2.577821 2.799166 3.358526 15 H 2.425856 2.191793 3.025671 3.228104 4.018734 16 H 2.551682 2.918609 2.546347 3.424859 3.784924 6 7 8 9 10 6 C 0.000000 7 H 1.075388 0.000000 8 H 1.073622 1.810223 0.000000 9 C 2.144846 2.431449 2.565270 0.000000 10 H 2.414402 2.200865 2.933400 1.073941 0.000000 11 H 2.584007 3.026691 2.554631 1.074215 1.808750 12 C 2.806549 3.229499 3.432797 1.381671 2.122291 13 H 3.373093 4.026226 3.800928 2.110090 3.048870 14 C 3.195795 3.383142 4.098513 2.410804 2.714416 15 H 3.385623 3.222575 4.368547 2.688338 2.548866 16 H 4.097935 4.365961 4.981490 3.380130 3.764703 11 12 13 14 15 11 H 0.000000 12 C 2.126320 0.000000 13 H 2.423056 1.076657 0.000000 14 C 3.373973 1.383564 2.111208 0.000000 15 H 3.746804 2.116407 3.049347 1.074692 0.000000 16 H 4.252513 2.136016 2.443095 1.073796 1.809255 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 -1.137215 1.152957 0.138998 2 1 0 -1.197495 1.266949 1.204624 3 1 0 -1.379090 2.038016 -0.419396 4 6 0 -1.382762 -0.087868 -0.419498 5 1 0 -1.552901 -0.131893 -1.481843 6 6 0 -0.998754 -1.250089 0.220794 7 1 0 -0.992898 -1.269744 1.295986 8 1 0 -1.167062 -2.202284 -0.245748 9 6 0 1.142357 -1.153784 0.138755 10 1 0 1.206065 -1.269647 1.204525 11 1 0 1.376093 -2.038567 -0.423795 12 6 0 1.384521 0.087726 -0.417144 13 1 0 1.565376 0.135186 -1.477442 14 6 0 0.990796 1.250869 0.220294 15 1 0 0.992440 1.268645 1.294838 16 1 0 1.155815 2.204470 -0.244949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5393401 3.7642475 2.3890115 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 228.9418185255 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) = -231.602498418 A.U. after 14 cycles Convg = 0.4588D-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 0.001431718 0.001325515 0.000662621 2 1 -0.000779590 -0.000368079 0.000044310 3 1 -0.000004997 0.000296029 0.000166750 4 6 -0.002155611 -0.001955949 0.001949189 5 1 -0.000418898 -0.000353929 0.000537901 6 6 0.000080523 0.000335964 -0.002671112 7 1 0.000436689 -0.000259557 -0.000717741 8 1 0.000417650 -0.000023187 -0.000152384 9 6 0.001392941 0.000983835 -0.000088861 10 1 -0.000636213 -0.000003293 -0.000404120 11 1 -0.000062575 0.000121684 0.000426217 12 6 -0.000271453 0.000800617 0.001772273 13 1 -0.000727504 -0.000044025 -0.000299327 14 6 0.000551450 -0.001045508 -0.001138082 15 1 0.000040486 0.000467440 -0.000222348 16 1 0.000705385 -0.000277557 0.000134714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002671112 RMS 0.000888699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002689455 RMS 0.000531080 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 8 9 10 11 12 13 14 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 --- -0.02909 0.00314 0.01414 0.01639 0.02101 Eigenvalues --- 0.02244 0.03990 0.04139 0.05151 0.06104 Eigenvalues --- 0.06378 0.06534 0.06698 0.06883 0.07190 Eigenvalues --- 0.07749 0.07959 0.08093 0.08282 0.08636 Eigenvalues --- 0.09545 0.10053 0.14951 0.14982 0.15888 Eigenvalues --- 0.16930 0.19420 0.30362 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34441 0.34485 0.34532 Eigenvalues --- 0.34596 0.34657 0.38505 0.39295 0.40611 Eigenvalues --- 0.41288 0.483971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D1 D2 D22 1 0.51317 -0.49759 -0.24929 -0.22415 0.20183 D23 A25 D9 D6 D10 1 0.19503 0.16080 0.15656 0.13330 0.12835 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00311 0.00852 0.00180 -0.02909 2 R2 0.00419 0.00072 -0.00109 0.00314 3 R3 0.05378 0.09216 -0.00003 0.01414 4 R4 0.00007 0.00261 -0.00037 0.01639 5 R5 -0.05269 -0.07732 -0.00012 0.02101 6 R6 -0.00292 -0.01200 -0.00032 0.02244 7 R7 -0.00400 -0.00096 -0.00033 0.03990 8 R8 0.58416 0.51317 -0.00021 0.04139 9 R9 -0.00292 -0.00123 -0.00015 0.05151 10 R10 -0.00400 -0.00181 -0.00015 0.06104 11 R11 -0.05340 -0.06819 0.00036 0.06378 12 R12 0.00007 0.00268 -0.00009 0.06534 13 R13 0.05298 0.08070 -0.00007 0.06698 14 R14 0.00310 -0.00670 -0.00017 0.06883 15 R15 0.00419 0.00479 -0.00074 0.07190 16 R16 -0.58105 -0.49759 0.00024 0.07749 17 A1 -0.02106 -0.01370 -0.00035 0.07959 18 A2 -0.01564 -0.04023 0.00000 0.08093 19 A3 -0.04428 -0.04144 -0.00005 0.08282 20 A4 -0.00437 -0.01079 0.00016 0.08636 21 A5 -0.00487 0.02040 0.00017 0.09545 22 A6 0.00950 -0.00115 -0.00014 0.10053 23 A7 0.01276 0.04147 0.00065 0.14951 24 A8 0.04428 0.02115 0.00000 0.14982 25 A9 -0.11095 -0.09266 0.00078 0.15888 26 A10 0.02058 0.02110 0.00034 0.16930 27 A11 0.00087 -0.09692 -0.00055 0.19420 28 A12 -0.04270 0.02181 0.00104 0.30362 29 A13 -0.00013 -0.11546 0.00029 0.34429 30 A14 -0.04240 0.04345 -0.00015 0.34436 31 A15 -0.11041 -0.09945 0.00004 0.34437 32 A16 0.02086 0.01302 0.00038 0.34439 33 A17 0.01533 0.04583 -0.00045 0.34441 34 A18 0.04360 0.02854 0.00048 0.34485 35 A19 0.00452 -0.00381 -0.00038 0.34532 36 A20 0.00528 0.01695 -0.00011 0.34596 37 A21 -0.00946 -0.01432 -0.00042 0.34657 38 A22 -0.01382 -0.01721 0.00001 0.38505 39 A23 -0.04477 -0.04385 0.00162 0.39295 40 A24 -0.02110 -0.02220 -0.00216 0.40611 41 A25 0.00216 0.16080 0.00138 0.41288 42 A26 0.04267 -0.08992 -0.00249 0.48397 43 A27 0.10833 0.11608 0.000001000.00000 44 A28 0.10908 0.05821 0.000001000.00000 45 A29 0.00136 0.09506 0.000001000.00000 46 A30 0.04288 0.01358 0.000001000.00000 47 D1 -0.00603 -0.24929 0.000001000.00000 48 D2 -0.00324 -0.22415 0.000001000.00000 49 D3 0.16424 -0.05207 0.000001000.00000 50 D4 0.16702 -0.02693 0.000001000.00000 51 D5 -0.00743 -0.05133 0.000001000.00000 52 D6 0.16384 0.13330 0.000001000.00000 53 D7 0.05322 0.10509 0.000001000.00000 54 D8 -0.00746 -0.02807 0.000001000.00000 55 D9 0.16381 0.15656 0.000001000.00000 56 D10 0.05319 0.12835 0.000001000.00000 57 D11 -0.00552 -0.05219 0.000001000.00000 58 D12 0.01098 -0.06084 0.000001000.00000 59 D13 -0.00407 -0.05144 0.000001000.00000 60 D14 -0.00011 -0.05213 0.000001000.00000 61 D15 0.01638 -0.06078 0.000001000.00000 62 D16 0.00133 -0.05138 0.000001000.00000 63 D17 -0.01605 -0.05527 0.000001000.00000 64 D18 0.00045 -0.06392 0.000001000.00000 65 D19 -0.01460 -0.05452 0.000001000.00000 66 D20 -0.05391 0.01988 0.000001000.00000 67 D21 -0.05484 0.01308 0.000001000.00000 68 D22 0.00735 0.20183 0.000001000.00000 69 D23 0.00641 0.19503 0.000001000.00000 70 D24 -0.16320 0.01788 0.000001000.00000 71 D25 -0.16414 0.01108 0.000001000.00000 72 D26 0.00438 0.06910 0.000001000.00000 73 D27 -0.16661 -0.10962 0.000001000.00000 74 D28 0.00624 0.06440 0.000001000.00000 75 D29 -0.16476 -0.11432 0.000001000.00000 76 D30 0.05634 -0.00149 0.000001000.00000 77 D31 0.05912 0.02365 0.000001000.00000 78 D32 0.00514 0.02702 0.000001000.00000 79 D33 -0.00054 0.00662 0.000001000.00000 80 D34 0.01514 0.00670 0.000001000.00000 81 D35 -0.01110 0.04122 0.000001000.00000 82 D36 -0.01678 0.02082 0.000001000.00000 83 D37 -0.00110 0.02089 0.000001000.00000 84 D38 0.00394 0.00479 0.000001000.00000 85 D39 -0.00175 -0.01561 0.000001000.00000 86 D40 0.01394 -0.01554 0.000001000.00000 87 D41 -0.05677 -0.07189 0.000001000.00000 88 D42 -0.05491 -0.07659 0.000001000.00000 RFO step: Lambda0=1.115059926D-04 Lambda=-4.14481648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03966050 RMS(Int)= 0.00067446 Iteration 2 RMS(Cart)= 0.00085182 RMS(Int)= 0.00020770 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00049 0.00000 0.00114 0.00114 2.02957 R2 2.02971 0.00007 0.00000 -0.00006 -0.00006 2.02965 R3 2.61292 0.00126 0.00000 -0.00440 -0.00439 2.60854 R4 2.03483 -0.00057 0.00000 -0.00134 -0.00134 2.03349 R5 2.61042 -0.00269 0.00000 0.00077 0.00077 2.61119 R6 2.03219 -0.00085 0.00000 -0.00217 -0.00217 2.03002 R7 2.02885 0.00014 0.00000 0.00085 0.00085 2.02970 R8 4.05317 0.00118 0.00000 -0.04630 -0.04626 4.00691 R9 2.02945 0.00009 0.00000 0.00061 0.00061 2.03006 R10 2.02997 -0.00014 0.00000 -0.00055 -0.00055 2.02942 R11 2.61098 -0.00067 0.00000 0.00288 0.00289 2.61387 R12 2.03459 -0.00039 0.00000 -0.00049 -0.00049 2.03410 R13 2.61456 -0.00133 0.00000 -0.00854 -0.00857 2.60599 R14 2.03087 -0.00010 0.00000 0.00016 0.00016 2.03103 R15 2.02918 -0.00002 0.00000 -0.00025 -0.00025 2.02893 R16 4.02854 -0.00012 0.00000 0.04459 0.04455 4.07309 A1 1.99980 -0.00001 0.00000 0.00251 0.00242 2.00221 A2 2.07867 -0.00018 0.00000 -0.00362 -0.00375 2.07491 A3 2.08230 0.00007 0.00000 0.01108 0.01121 2.09351 A4 2.05246 -0.00026 0.00000 0.00270 0.00300 2.05545 A5 2.11581 0.00116 0.00000 0.00123 0.00057 2.11639 A6 2.05650 -0.00099 0.00000 -0.00508 -0.00480 2.05170 A7 2.07182 -0.00017 0.00000 -0.00463 -0.00476 2.06706 A8 2.09577 0.00014 0.00000 -0.00371 -0.00362 2.09215 A9 1.79466 -0.00026 0.00000 0.01237 0.01179 1.80645 A10 2.00327 0.00007 0.00000 -0.00184 -0.00194 2.00132 A11 1.60443 -0.00025 0.00000 0.00276 0.00294 1.60737 A12 1.75147 0.00041 0.00000 0.00495 0.00523 1.75670 A13 1.58721 -0.00046 0.00000 0.01511 0.01520 1.60242 A14 1.77242 0.00007 0.00000 -0.01374 -0.01338 1.75904 A15 1.80359 0.00016 0.00000 0.00863 0.00803 1.81162 A16 2.00197 0.00001 0.00000 -0.00110 -0.00109 2.00088 A17 2.07810 0.00024 0.00000 -0.00274 -0.00273 2.07537 A18 2.08434 -0.00014 0.00000 -0.00117 -0.00115 2.08318 A19 2.05474 -0.00049 0.00000 -0.00176 -0.00176 2.05298 A20 2.11784 0.00085 0.00000 0.00383 0.00378 2.12162 A21 2.05383 -0.00046 0.00000 -0.00201 -0.00202 2.05181 A22 2.06477 0.00020 0.00000 0.00988 0.00995 2.07472 A23 2.09813 -0.00042 0.00000 -0.00731 -0.00727 2.09086 A24 2.00235 0.00004 0.00000 0.00246 0.00244 2.00479 A25 1.58412 0.00045 0.00000 -0.00432 -0.00421 1.57991 A26 1.77907 -0.00018 0.00000 -0.00375 -0.00336 1.77571 A27 1.80687 -0.00004 0.00000 -0.01178 -0.01247 1.79440 A28 1.80070 0.00015 0.00000 -0.00123 -0.00197 1.79873 A29 1.61122 -0.00047 0.00000 -0.01782 -0.01761 1.59361 A30 1.74941 0.00068 0.00000 0.00927 0.00967 1.75909 D1 2.88813 -0.00008 0.00000 0.04776 0.04791 2.93604 D2 -0.62183 -0.00059 0.00000 0.04321 0.04321 -0.57861 D3 0.28530 0.00016 0.00000 0.02682 0.02672 0.31202 D4 3.05853 -0.00035 0.00000 0.02226 0.02202 3.08055 D5 0.55503 0.00047 0.00000 0.02974 0.02970 0.58473 D6 -3.10338 0.00058 0.00000 0.00750 0.00768 -3.09570 D7 -1.18051 0.00097 0.00000 0.02062 0.02080 -1.15971 D8 -2.95574 0.00011 0.00000 0.02676 0.02658 -2.92916 D9 -0.33097 0.00022 0.00000 0.00451 0.00457 -0.32640 D10 1.59190 0.00061 0.00000 0.01764 0.01768 1.60959 D11 2.18721 -0.00028 0.00000 -0.05439 -0.05446 2.13274 D12 -2.08070 -0.00037 0.00000 -0.05357 -0.05369 -2.13440 D13 0.08905 -0.00043 0.00000 -0.05719 -0.05744 0.03162 D14 0.09217 0.00001 0.00000 -0.05247 -0.05242 0.03975 D15 2.10744 -0.00008 0.00000 -0.05164 -0.05165 2.05579 D16 -2.00598 -0.00014 0.00000 -0.05526 -0.05540 -2.06138 D17 -1.92582 -0.00006 0.00000 -0.05180 -0.05175 -1.97757 D18 0.08945 -0.00015 0.00000 -0.05098 -0.05098 0.03847 D19 2.25921 -0.00021 0.00000 -0.05460 -0.05472 2.20449 D20 -1.68716 0.00026 0.00000 0.02832 0.02824 -1.65892 D21 1.09052 -0.00013 0.00000 0.02807 0.02780 1.11832 D22 2.87357 0.00063 0.00000 0.00608 0.00621 2.87978 D23 -0.63194 0.00024 0.00000 0.00583 0.00577 -0.62617 D24 0.26266 0.00040 0.00000 0.01672 0.01665 0.27931 D25 3.04034 0.00001 0.00000 0.01647 0.01621 3.05656 D26 0.56829 0.00045 0.00000 0.02124 0.02125 0.58954 D27 -3.10221 0.00009 0.00000 0.03249 0.03277 -3.06944 D28 -2.93703 0.00006 0.00000 0.02105 0.02087 -2.91616 D29 -0.32434 -0.00030 0.00000 0.03229 0.03238 -0.29196 D30 -1.67413 0.00038 0.00000 0.03437 0.03434 -1.63979 D31 1.09910 -0.00013 0.00000 0.02982 0.02963 1.12874 D32 2.18313 -0.00018 0.00000 -0.07279 -0.07270 2.11043 D33 0.09242 -0.00028 0.00000 -0.07765 -0.07766 0.01476 D34 -1.92586 -0.00031 0.00000 -0.07748 -0.07747 -2.00333 D35 -2.08697 -0.00010 0.00000 -0.07167 -0.07159 -2.15856 D36 2.10551 -0.00020 0.00000 -0.07654 -0.07655 2.02895 D37 0.08722 -0.00023 0.00000 -0.07636 -0.07636 0.01086 D38 0.08476 -0.00012 0.00000 -0.06595 -0.06579 0.01897 D39 -2.00595 -0.00023 0.00000 -0.07082 -0.07075 -2.07670 D40 2.25895 -0.00025 0.00000 -0.07065 -0.07056 2.18839 D41 -1.17656 0.00085 0.00000 0.03977 0.04004 -1.13652 D42 1.60131 0.00045 0.00000 0.03957 0.03965 1.64096 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.130564 0.001800 NO RMS Displacement 0.039643 0.001200 NO Predicted change in Energy=-1.684564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976945 3.714029 -1.757524 2 1 0 0.225333 3.967817 -1.033538 3 1 0 1.101574 4.432376 -2.546203 4 6 0 1.258650 2.382400 -1.987407 5 1 0 1.865409 2.138589 -2.842003 6 6 0 1.176634 1.446795 -0.973879 7 1 0 0.429438 1.580358 -0.213715 8 1 0 1.441533 0.424023 -1.167266 9 6 0 2.734654 2.011817 0.348725 10 1 0 2.046445 2.124088 1.165918 11 1 0 3.315093 1.108591 0.373012 12 6 0 3.268919 3.145710 -0.236159 13 1 0 4.127669 3.021416 -0.873132 14 6 0 2.528676 4.300147 -0.381192 15 1 0 1.801987 4.548577 0.370706 16 1 0 2.948813 5.141885 -0.898603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.074043 1.808804 0.000000 4 C 1.380377 2.119236 2.130570 0.000000 5 H 2.108904 3.050652 2.435652 1.076074 0.000000 6 C 2.407141 2.695197 3.375135 1.381782 2.107814 7 H 2.689919 2.532535 3.745167 2.115856 3.046561 8 H 3.374669 3.749067 4.252521 2.131036 2.433958 9 C 3.228522 3.468902 4.111772 2.788087 3.309441 10 H 3.495463 3.399028 4.472227 3.260491 4.012034 11 H 4.098101 4.438488 4.946618 3.379811 3.674072 12 C 2.809036 3.251937 3.418947 2.773210 3.126429 13 H 3.344985 4.018661 3.734598 3.143441 3.126285 14 C 2.155388 2.416897 2.596417 2.805467 3.341833 15 H 2.430335 2.189754 3.002072 3.247805 4.016661 16 H 2.581624 2.968836 2.574933 3.414221 3.737694 6 7 8 9 10 6 C 0.000000 7 H 1.074239 0.000000 8 H 1.074072 1.808509 0.000000 9 C 2.120367 2.411745 2.547838 0.000000 10 H 2.407078 2.194024 2.949556 1.074263 0.000000 11 H 2.549804 2.982250 2.520181 1.073925 1.808148 12 C 2.794315 3.242450 3.407914 1.383200 2.122257 13 H 3.346369 4.023480 3.748105 2.110145 3.048674 14 C 3.212618 3.439782 4.101722 2.410738 2.713177 15 H 3.438027 3.322012 4.416699 2.702870 2.563254 16 H 4.098777 4.415971 4.960070 3.376243 3.766113 11 12 13 14 15 11 H 0.000000 12 C 2.126752 0.000000 13 H 2.423232 1.076398 0.000000 14 C 3.372433 1.379028 2.105691 0.000000 15 H 3.758058 2.118540 3.047646 1.074777 0.000000 16 H 4.244835 2.127443 2.426260 1.073663 1.810626 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 -1.103548 1.187178 0.167118 2 1 0 -1.126023 1.263099 1.238200 3 1 0 -1.331341 2.099057 -0.352646 4 6 0 -1.383713 -0.029769 -0.421091 5 1 0 -1.547281 -0.046781 -1.484525 6 6 0 -1.037224 -1.218927 0.191421 7 1 0 -1.064098 -1.268545 1.264177 8 1 0 -1.227751 -2.151939 -0.305389 9 6 0 1.082797 -1.188375 0.168308 10 1 0 1.129738 -1.279525 1.237667 11 1 0 1.291015 -2.095230 -0.367953 12 6 0 1.388867 0.028790 -0.413133 13 1 0 1.577711 0.042358 -1.472749 14 6 0 1.051434 1.222060 0.190161 15 1 0 1.063500 1.282747 1.263155 16 1 0 1.242856 2.149022 -0.316645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428342 3.7663312 2.3877996 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 229.0144010774 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) = -231.602801638 A.U. after 12 cycles Convg = 0.7331D-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 -0.001420641 -0.003605607 -0.002230894 2 1 -0.000228082 -0.000103287 -0.000208137 3 1 0.001046139 0.000022478 0.000425593 4 6 -0.001777457 0.005004942 -0.001490607 5 1 -0.000516133 0.000146347 -0.000482773 6 6 0.002785180 -0.001640679 0.004146101 7 1 -0.000626237 -0.000601252 -0.000250511 8 1 -0.000210656 0.000138215 -0.000371633 9 6 -0.002735013 -0.003514254 -0.001359935 10 1 0.000071688 0.000168668 0.000094372 11 1 0.000543960 0.000214936 0.001075641 12 6 0.000194805 0.004346628 -0.000201411 13 1 -0.000592526 -0.000325828 -0.000554735 14 6 0.003815412 -0.000237706 0.002369175 15 1 -0.000305829 -0.000172180 -0.000924176 16 1 -0.000044610 0.000158581 -0.000036072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005004942 RMS 0.001739114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003533787 RMS 0.000760705 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 8 9 10 11 12 13 14 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 --- -0.03645 0.00411 0.01470 0.01695 0.02008 Eigenvalues --- 0.02692 0.04139 0.04290 0.05147 0.06129 Eigenvalues --- 0.06393 0.06515 0.06698 0.06853 0.07218 Eigenvalues --- 0.07814 0.07945 0.08105 0.08292 0.08669 Eigenvalues --- 0.09571 0.10083 0.14932 0.14988 0.15858 Eigenvalues --- 0.16038 0.19442 0.29317 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34444 0.34480 0.34527 Eigenvalues --- 0.34596 0.34666 0.38510 0.39279 0.40429 Eigenvalues --- 0.40669 0.475541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D23 1 0.55101 -0.51234 0.22301 0.17884 -0.17591 D22 D9 A25 D27 A29 1 -0.14780 -0.14559 -0.13378 0.12797 -0.11651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00282 -0.00442 0.00351 -0.03645 2 R2 0.00390 -0.00243 -0.00012 0.00411 3 R3 0.05278 -0.10577 0.00022 0.01470 4 R4 -0.00016 -0.00212 -0.00019 0.01695 5 R5 -0.05329 0.09493 -0.00059 0.02008 6 R6 -0.00320 0.00795 -0.00055 0.02692 7 R7 -0.00429 0.00067 0.00010 0.04139 8 R8 0.57938 -0.51234 0.00114 0.04290 9 R9 -0.00320 0.00358 -0.00015 0.05147 10 R10 -0.00429 0.00187 0.00034 0.06129 11 R11 -0.05376 0.08806 0.00054 0.06393 12 R12 -0.00015 -0.00378 -0.00001 0.06515 13 R13 0.05290 -0.09556 -0.00012 0.06698 14 R14 0.00283 -0.00005 -0.00012 0.06853 15 R15 0.00390 -0.00266 -0.00015 0.07218 16 R16 -0.58574 0.55101 0.00061 0.07814 17 A1 -0.02029 0.01371 -0.00064 0.07945 18 A2 -0.01305 0.03233 -0.00037 0.08105 19 A3 -0.04416 0.03777 0.00017 0.08292 20 A4 -0.00641 -0.01088 -0.00076 0.08669 21 A5 -0.00175 0.01637 0.00033 0.09571 22 A6 0.00753 -0.01880 0.00001 0.10083 23 A7 0.01534 -0.04275 -0.00030 0.14932 24 A8 0.04451 -0.03343 0.00019 0.14988 25 A9 -0.10784 0.10093 -0.00022 0.15858 26 A10 0.02141 -0.02656 0.00077 0.16038 27 A11 -0.00278 0.09753 0.00049 0.19442 28 A12 -0.04296 -0.00058 0.00104 0.29317 29 A13 -0.00222 0.10443 -0.00009 0.34429 30 A14 -0.04347 -0.01689 0.00015 0.34436 31 A15 -0.10799 0.10554 -0.00003 0.34437 32 A16 0.02134 -0.02051 -0.00012 0.34439 33 A17 0.01601 -0.03983 0.00049 0.34444 34 A18 0.04426 -0.04005 0.00002 0.34480 35 A19 0.00605 -0.01958 -0.00018 0.34527 36 A20 0.00114 0.02155 0.00014 0.34596 37 A21 -0.00775 -0.01027 -0.00008 0.34666 38 A22 -0.01314 0.03855 -0.00060 0.38510 39 A23 -0.04425 0.02616 -0.00331 0.39279 40 A24 -0.02043 0.01761 0.00417 0.40429 41 A25 -0.00087 -0.13378 0.00167 0.40669 42 A26 0.04184 0.07364 0.00072 0.47554 43 A27 0.11130 -0.11085 0.000001000.00000 44 A28 0.11231 -0.06624 0.000001000.00000 45 A29 -0.00186 -0.11651 0.000001000.00000 46 A30 0.04243 0.01566 0.000001000.00000 47 D1 -0.00778 0.22301 0.000001000.00000 48 D2 -0.00812 0.17884 0.000001000.00000 49 D3 0.16310 0.04053 0.000001000.00000 50 D4 0.16276 -0.00364 0.000001000.00000 51 D5 -0.00228 0.11254 0.000001000.00000 52 D6 0.16825 -0.10311 0.000001000.00000 53 D7 0.05965 -0.04844 0.000001000.00000 54 D8 -0.00547 0.07007 0.000001000.00000 55 D9 0.16506 -0.14559 0.000001000.00000 56 D10 0.05646 -0.09092 0.000001000.00000 57 D11 -0.00404 0.00355 0.000001000.00000 58 D12 0.01188 0.00400 0.000001000.00000 59 D13 -0.00059 -0.00555 0.000001000.00000 60 D14 0.00022 0.00090 0.000001000.00000 61 D15 0.01614 0.00136 0.000001000.00000 62 D16 0.00367 -0.00819 0.000001000.00000 63 D17 -0.01550 0.00618 0.000001000.00000 64 D18 0.00042 0.00664 0.000001000.00000 65 D19 -0.01205 -0.00291 0.000001000.00000 66 D20 -0.05682 0.02678 0.000001000.00000 67 D21 -0.06013 -0.00132 0.000001000.00000 68 D22 0.00549 -0.14780 0.000001000.00000 69 D23 0.00218 -0.17591 0.000001000.00000 70 D24 -0.16494 0.06016 0.000001000.00000 71 D25 -0.16825 0.03205 0.000001000.00000 72 D26 0.00881 -0.05201 0.000001000.00000 73 D27 -0.16232 0.12797 0.000001000.00000 74 D28 0.00825 -0.08195 0.000001000.00000 75 D29 -0.16288 0.09803 0.000001000.00000 76 D30 0.05266 0.00954 0.000001000.00000 77 D31 0.05232 -0.03463 0.000001000.00000 78 D32 0.00371 -0.06215 0.000001000.00000 79 D33 -0.00016 -0.05879 0.000001000.00000 80 D34 0.01624 -0.05277 0.000001000.00000 81 D35 -0.01278 -0.07142 0.000001000.00000 82 D36 -0.01665 -0.06806 0.000001000.00000 83 D37 -0.00025 -0.06204 0.000001000.00000 84 D38 0.00177 -0.04423 0.000001000.00000 85 D39 -0.00210 -0.04087 0.000001000.00000 86 D40 0.01430 -0.03484 0.000001000.00000 87 D41 -0.05153 0.11320 0.000001000.00000 88 D42 -0.05209 0.08326 0.000001000.00000 RFO step: Lambda0=3.349275733D-04 Lambda=-1.84959458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01083074 RMS(Int)= 0.00009288 Iteration 2 RMS(Cart)= 0.00009907 RMS(Int)= 0.00004160 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 -0.00001 0.00000 0.00039 0.00039 2.02997 R2 2.02965 -0.00018 0.00000 -0.00020 -0.00020 2.02945 R3 2.60854 -0.00302 0.00000 0.00455 0.00457 2.61310 R4 2.03349 0.00006 0.00000 0.00099 0.00099 2.03447 R5 2.61119 0.00353 0.00000 -0.00140 -0.00139 2.60980 R6 2.03002 0.00018 0.00000 -0.00019 -0.00019 2.02983 R7 2.02970 -0.00012 0.00000 -0.00037 -0.00037 2.02933 R8 4.00691 -0.00124 0.00000 0.04201 0.04201 4.04892 R9 2.03006 0.00004 0.00000 -0.00027 -0.00027 2.02980 R10 2.02942 0.00014 0.00000 0.00014 0.00014 2.02957 R11 2.61387 0.00308 0.00000 -0.00270 -0.00271 2.61116 R12 2.03410 -0.00011 0.00000 0.00058 0.00058 2.03468 R13 2.60599 -0.00189 0.00000 0.00588 0.00587 2.61186 R14 2.03103 -0.00048 0.00000 -0.00120 -0.00120 2.02984 R15 2.02893 0.00012 0.00000 0.00059 0.00059 2.02952 R16 4.07309 0.00239 0.00000 -0.04616 -0.04616 4.02693 A1 2.00221 0.00014 0.00000 -0.00025 -0.00019 2.00203 A2 2.07491 0.00007 0.00000 -0.00181 -0.00204 2.07287 A3 2.09351 -0.00004 0.00000 -0.00548 -0.00546 2.08805 A4 2.05545 -0.00065 0.00000 0.00000 -0.00003 2.05542 A5 2.11639 0.00073 0.00000 -0.00018 -0.00019 2.11620 A6 2.05170 -0.00013 0.00000 0.00421 0.00418 2.05588 A7 2.06706 -0.00004 0.00000 0.00467 0.00459 2.07165 A8 2.09215 -0.00019 0.00000 0.00159 0.00156 2.09371 A9 1.80645 -0.00002 0.00000 -0.00667 -0.00665 1.79981 A10 2.00132 -0.00011 0.00000 0.00196 0.00192 2.00325 A11 1.60737 0.00030 0.00000 -0.01054 -0.01052 1.59685 A12 1.75670 0.00038 0.00000 0.00130 0.00129 1.75799 A13 1.60242 -0.00001 0.00000 -0.01206 -0.01205 1.59037 A14 1.75904 0.00066 0.00000 0.00557 0.00559 1.76463 A15 1.81162 0.00012 0.00000 -0.00882 -0.00884 1.80278 A16 2.00088 -0.00010 0.00000 0.00117 0.00116 2.00204 A17 2.07537 -0.00004 0.00000 0.00365 0.00354 2.07891 A18 2.08318 -0.00027 0.00000 0.00307 0.00306 2.08625 A19 2.05298 -0.00057 0.00000 0.00083 0.00083 2.05382 A20 2.12162 0.00084 0.00000 -0.00116 -0.00118 2.12044 A21 2.05181 -0.00032 0.00000 0.00140 0.00140 2.05321 A22 2.07472 0.00026 0.00000 -0.00097 -0.00101 2.07371 A23 2.09086 0.00016 0.00000 -0.00205 -0.00206 2.08880 A24 2.00479 -0.00008 0.00000 -0.00261 -0.00262 2.00217 A25 1.57991 -0.00004 0.00000 0.01748 0.01745 1.59737 A26 1.77571 -0.00049 0.00000 -0.01494 -0.01492 1.76079 A27 1.79440 0.00021 0.00000 0.01327 0.01328 1.80769 A28 1.79873 -0.00049 0.00000 0.00454 0.00452 1.80325 A29 1.59361 -0.00050 0.00000 0.00803 0.00802 1.60163 A30 1.75909 0.00031 0.00000 -0.00115 -0.00113 1.75796 D1 2.93604 -0.00025 0.00000 -0.04177 -0.04175 2.89429 D2 -0.57861 -0.00043 0.00000 -0.02879 -0.02878 -0.60739 D3 0.31202 -0.00065 0.00000 -0.02566 -0.02566 0.28636 D4 3.08055 -0.00083 0.00000 -0.01268 -0.01269 3.06787 D5 0.58473 0.00071 0.00000 -0.00136 -0.00139 0.58334 D6 -3.09570 0.00000 0.00000 0.01584 0.01584 -3.07986 D7 -1.15971 0.00037 0.00000 0.01350 0.01350 -1.14622 D8 -2.92916 0.00042 0.00000 0.01073 0.01072 -2.91844 D9 -0.32640 -0.00028 0.00000 0.02794 0.02795 -0.29845 D10 1.60959 0.00009 0.00000 0.02560 0.02561 1.63520 D11 2.13274 -0.00010 0.00000 -0.00806 -0.00800 2.12474 D12 -2.13440 -0.00012 0.00000 -0.00889 -0.00887 -2.14327 D13 0.03162 -0.00008 0.00000 -0.00663 -0.00665 0.02497 D14 0.03975 -0.00015 0.00000 -0.00860 -0.00858 0.03117 D15 2.05579 -0.00017 0.00000 -0.00942 -0.00945 2.04634 D16 -2.06138 -0.00013 0.00000 -0.00716 -0.00722 -2.06860 D17 -1.97757 -0.00016 0.00000 -0.00839 -0.00835 -1.98593 D18 0.03847 -0.00018 0.00000 -0.00922 -0.00922 0.02925 D19 2.20449 -0.00014 0.00000 -0.00696 -0.00699 2.19749 D20 -1.65892 0.00005 0.00000 -0.00003 -0.00004 -1.65896 D21 1.11832 -0.00020 0.00000 0.00354 0.00353 1.12185 D22 2.87978 -0.00001 0.00000 0.01843 0.01846 2.89823 D23 -0.62617 -0.00026 0.00000 0.02201 0.02202 -0.60414 D24 0.27931 0.00083 0.00000 0.00222 0.00220 0.28152 D25 3.05656 0.00058 0.00000 0.00579 0.00577 3.06233 D26 0.58954 -0.00038 0.00000 0.00401 0.00401 0.59355 D27 -3.06944 0.00031 0.00000 -0.00869 -0.00868 -3.07812 D28 -2.91616 -0.00068 0.00000 0.00747 0.00746 -2.90870 D29 -0.29196 0.00000 0.00000 -0.00523 -0.00523 -0.29719 D30 -1.63979 -0.00016 0.00000 -0.01385 -0.01385 -1.65364 D31 1.12874 -0.00034 0.00000 -0.00087 -0.00087 1.12786 D32 2.11043 -0.00007 0.00000 0.00529 0.00539 2.11583 D33 0.01476 -0.00012 0.00000 0.00330 0.00339 0.01815 D34 -2.00333 0.00004 0.00000 0.00433 0.00442 -1.99890 D35 -2.15856 0.00001 0.00000 0.00751 0.00750 -2.15106 D36 2.02895 -0.00004 0.00000 0.00552 0.00550 2.03445 D37 0.01086 0.00012 0.00000 0.00655 0.00653 0.01740 D38 0.01897 -0.00016 0.00000 0.00061 0.00055 0.01951 D39 -2.07670 -0.00020 0.00000 -0.00137 -0.00146 -2.07816 D40 2.18839 -0.00005 0.00000 -0.00035 -0.00043 2.18797 D41 -1.13652 0.00042 0.00000 -0.00790 -0.00789 -1.14441 D42 1.64096 0.00012 0.00000 -0.00444 -0.00443 1.63652 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.048108 0.001800 NO RMS Displacement 0.010834 0.001200 NO Predicted change in Energy= 7.624372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986962 3.716723 -1.746414 2 1 0 0.221937 3.969568 -1.035964 3 1 0 1.127032 4.436936 -2.530643 4 6 0 1.256187 2.382023 -1.987687 5 1 0 1.846620 2.138141 -2.854272 6 6 0 1.170793 1.440550 -0.980895 7 1 0 0.430949 1.571888 -0.213333 8 1 0 1.439176 0.419470 -1.177305 9 6 0 2.742210 2.015547 0.357290 10 1 0 2.042419 2.128038 1.164368 11 1 0 3.325327 1.114264 0.391044 12 6 0 3.268958 3.145673 -0.238214 13 1 0 4.126730 3.020755 -0.876901 14 6 0 2.521289 4.298575 -0.386899 15 1 0 1.801511 4.550022 0.369724 16 1 0 2.939673 5.140445 -0.906161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074213 0.000000 3 H 1.073938 1.808783 0.000000 4 C 1.382794 2.120319 2.129355 0.000000 5 H 2.111464 3.049584 2.430433 1.076596 0.000000 6 C 2.408480 2.701720 3.373716 1.381048 2.110193 7 H 2.694403 2.543478 3.750062 2.117940 3.049480 8 H 3.376427 3.755642 4.250764 2.131154 2.435581 9 C 3.224976 3.480105 4.100254 2.800266 3.336352 10 H 3.480024 3.398066 4.452197 3.258546 4.023420 11 H 4.099935 4.451982 4.940537 3.398074 3.710387 12 C 2.794328 3.255694 3.392703 2.773997 3.143553 13 H 3.331452 4.021562 3.706565 3.143540 3.144504 14 C 2.130961 2.411753 2.561003 2.799317 3.348221 15 H 2.415765 2.192702 2.979907 3.248844 4.026581 16 H 2.558533 2.962076 2.533680 3.407744 3.742156 6 7 8 9 10 6 C 0.000000 7 H 1.074137 0.000000 8 H 1.073877 1.809374 0.000000 9 C 2.142595 2.421647 2.569113 0.000000 10 H 2.415476 2.191849 2.960834 1.074121 0.000000 11 H 2.575014 2.992009 2.549514 1.074000 1.808762 12 C 2.803803 3.245260 3.414992 1.381764 2.123020 13 H 3.353420 4.024716 3.752315 2.109636 3.050914 14 C 3.216360 3.440126 4.104042 2.411397 2.710530 15 H 3.448303 3.329817 4.425612 2.703448 2.560371 16 H 4.101676 4.416822 4.961110 3.376431 3.763875 11 12 13 14 15 11 H 0.000000 12 C 2.127385 0.000000 13 H 2.425827 1.076707 0.000000 14 C 3.375130 1.382135 2.109589 0.000000 15 H 3.758577 2.120185 3.049487 1.074143 0.000000 16 H 4.247541 2.129248 2.429619 1.073977 1.808839 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 1.072527 -1.200765 0.169390 2 1 0 1.111690 -1.281288 1.239865 3 1 0 1.273743 -2.114856 -0.357195 4 6 0 1.386804 0.010604 -0.418773 5 1 0 1.570889 0.020375 -1.479469 6 6 0 1.064357 1.207614 0.189903 7 1 0 1.081639 1.261911 1.262528 8 1 0 1.266894 2.135652 -0.311032 9 6 0 -1.078128 1.202390 0.168801 10 1 0 -1.109902 1.289972 1.238874 11 1 0 -1.282003 2.113269 -0.362433 12 6 0 -1.387109 -0.010845 -0.415891 13 1 0 -1.573329 -0.021921 -1.476314 14 6 0 -1.058319 -1.208834 0.189930 15 1 0 -1.080871 -1.270129 1.262086 16 1 0 -1.259547 -2.133971 -0.317075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389412 3.7663116 2.3868521 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 228.9508051329 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) = -231.602754233 A.U. after 14 cycles Convg = 0.3790D-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 0.001317226 0.000799553 0.000115239 2 1 -0.000044202 0.000024567 -0.000061761 3 1 -0.000528454 -0.000137655 -0.000257223 4 6 -0.002136453 -0.001343974 0.000674222 5 1 0.000378907 0.000206308 0.000703705 6 6 -0.000019467 0.000189671 -0.002061570 7 1 0.000103319 -0.000133485 0.000182246 8 1 -0.000045355 0.000079784 -0.000253055 9 6 0.001875712 0.000946494 -0.000474064 10 1 -0.000088994 0.000271185 -0.000213320 11 1 0.000001216 0.000015729 0.000258797 12 6 0.000125866 -0.000937095 0.002799765 13 1 -0.000811787 -0.000225502 -0.000314304 14 6 -0.000444147 0.000084515 -0.001646895 15 1 0.000065003 0.000065163 0.000159621 16 1 0.000251609 0.000094741 0.000388598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799765 RMS 0.000819475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001584762 RMS 0.000376830 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 8 9 10 11 12 13 14 28 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 --- -0.05329 0.00297 0.01460 0.01690 0.02058 Eigenvalues --- 0.02754 0.04146 0.04430 0.05138 0.06099 Eigenvalues --- 0.06424 0.06510 0.06691 0.06846 0.07190 Eigenvalues --- 0.07866 0.07909 0.08102 0.08287 0.08682 Eigenvalues --- 0.09570 0.10108 0.14938 0.15005 0.15316 Eigenvalues --- 0.15887 0.19440 0.28682 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34444 0.34481 0.34526 Eigenvalues --- 0.34596 0.34663 0.38493 0.38837 0.40427 Eigenvalues --- 0.40666 0.469331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R8 D1 D2 D22 1 0.56585 -0.52343 0.19518 0.19461 -0.16228 D23 A25 D29 D6 R3 1 -0.14459 -0.13203 0.12310 -0.11924 -0.11902 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00308 -0.00535 -0.00135 -0.05329 2 R2 0.00416 -0.00312 -0.00032 0.00297 3 R3 0.05332 -0.11902 0.00020 0.01460 4 R4 0.00005 0.00050 -0.00035 0.01690 5 R5 -0.05280 0.11213 -0.00010 0.02058 6 R6 -0.00294 0.00653 -0.00016 0.02754 7 R7 -0.00402 0.00144 -0.00003 0.04146 8 R8 0.58383 -0.52343 -0.00037 0.04430 9 R9 -0.00294 0.00446 0.00008 0.05138 10 R10 -0.00402 0.00148 -0.00006 0.06099 11 R11 -0.05329 0.11119 0.00020 0.06424 12 R12 0.00005 -0.00060 0.00001 0.06510 13 R13 0.05326 -0.11161 0.00003 0.06691 14 R14 0.00308 -0.00200 -0.00015 0.06846 15 R15 0.00416 -0.00289 0.00014 0.07190 16 R16 -0.58158 0.56585 -0.00028 0.07866 17 A1 -0.02106 0.02047 -0.00002 0.07909 18 A2 -0.01532 0.03677 0.00006 0.08102 19 A3 -0.04400 0.04373 0.00005 0.08287 20 A4 -0.00638 0.00407 -0.00010 0.08682 21 A5 -0.00110 -0.00071 0.00007 0.09570 22 A6 0.00768 -0.00333 -0.00006 0.10108 23 A7 0.01378 -0.04323 0.00043 0.14938 24 A8 0.04397 -0.02533 0.00003 0.15005 25 A9 -0.11043 0.08886 0.00093 0.15316 26 A10 0.02065 -0.02025 -0.00011 0.15887 27 A11 0.00003 0.10086 -0.00025 0.19440 28 A12 -0.04243 -0.01281 0.00153 0.28682 29 A13 0.00041 0.10320 -0.00007 0.34429 30 A14 -0.04270 -0.03075 0.00000 0.34436 31 A15 -0.11062 0.09905 0.00002 0.34437 32 A16 0.02061 -0.01624 0.00002 0.34439 33 A17 0.01423 -0.03529 -0.00001 0.34444 34 A18 0.04402 -0.03484 -0.00009 0.34481 35 A19 0.00637 0.00019 -0.00004 0.34526 36 A20 0.00132 -0.00015 0.00001 0.34596 37 A21 -0.00749 0.00529 0.00009 0.34663 38 A22 -0.01446 0.03932 0.00071 0.38493 39 A23 -0.04436 0.03626 -0.00202 0.38837 40 A24 -0.02099 0.02334 -0.00036 0.40427 41 A25 0.00155 -0.13203 -0.00001 0.40666 42 A26 0.04272 0.05052 -0.00136 0.46933 43 A27 0.10903 -0.11679 0.000001000.00000 44 A28 0.10923 -0.08246 0.000001000.00000 45 A29 0.00090 -0.11371 0.000001000.00000 46 A30 0.04318 0.00082 0.000001000.00000 47 D1 -0.00622 0.19518 0.000001000.00000 48 D2 -0.00405 0.19461 0.000001000.00000 49 D3 0.16438 -0.01740 0.000001000.00000 50 D4 0.16655 -0.01797 0.000001000.00000 51 D5 -0.00656 0.07372 0.000001000.00000 52 D6 0.16441 -0.11924 0.000001000.00000 53 D7 0.05428 -0.08440 0.000001000.00000 54 D8 -0.00718 0.07461 0.000001000.00000 55 D9 0.16380 -0.11834 0.000001000.00000 56 D10 0.05367 -0.08351 0.000001000.00000 57 D11 -0.00382 0.02272 0.000001000.00000 58 D12 0.01249 0.02592 0.000001000.00000 59 D13 -0.00095 0.01408 0.000001000.00000 60 D14 0.00000 0.02441 0.000001000.00000 61 D15 0.01631 0.02761 0.000001000.00000 62 D16 0.00287 0.01577 0.000001000.00000 63 D17 -0.01610 0.02425 0.000001000.00000 64 D18 0.00021 0.02745 0.000001000.00000 65 D19 -0.01323 0.01561 0.000001000.00000 66 D20 -0.05385 0.00852 0.000001000.00000 67 D21 -0.05471 0.02622 0.000001000.00000 68 D22 0.00746 -0.16228 0.000001000.00000 69 D23 0.00660 -0.14459 0.000001000.00000 70 D24 -0.16343 0.02309 0.000001000.00000 71 D25 -0.16430 0.04078 0.000001000.00000 72 D26 0.00461 -0.10461 0.000001000.00000 73 D27 -0.16619 0.10642 0.000001000.00000 74 D28 0.00649 -0.08793 0.000001000.00000 75 D29 -0.16431 0.12310 0.000001000.00000 76 D30 0.05553 -0.01915 0.000001000.00000 77 D31 0.05770 -0.01973 0.000001000.00000 78 D32 0.00412 -0.03498 0.000001000.00000 79 D33 -0.00002 -0.02848 0.000001000.00000 80 D34 0.01591 -0.02696 0.000001000.00000 81 D35 -0.01196 -0.03767 0.000001000.00000 82 D36 -0.01609 -0.03117 0.000001000.00000 83 D37 -0.00016 -0.02966 0.000001000.00000 84 D38 0.00102 -0.01451 0.000001000.00000 85 D39 -0.00311 -0.00800 0.000001000.00000 86 D40 0.01282 -0.00649 0.000001000.00000 87 D41 -0.05694 0.06678 0.000001000.00000 88 D42 -0.05506 0.08347 0.000001000.00000 RFO step: Lambda0=3.408375198D-05 Lambda=-8.14617624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01370007 RMS(Int)= 0.00008162 Iteration 2 RMS(Cart)= 0.00010306 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R2 2.02945 0.00003 0.00000 -0.00010 -0.00010 2.02935 R3 2.61310 0.00043 0.00000 -0.00213 -0.00212 2.61098 R4 2.03447 -0.00041 0.00000 -0.00016 -0.00016 2.03431 R5 2.60980 -0.00133 0.00000 0.00193 0.00193 2.61173 R6 2.02983 0.00004 0.00000 0.00041 0.00041 2.03024 R7 2.02933 -0.00004 0.00000 -0.00006 -0.00006 2.02927 R8 4.04892 0.00134 0.00000 -0.01294 -0.01294 4.03598 R9 2.02980 -0.00007 0.00000 0.00000 0.00000 2.02979 R10 2.02957 0.00000 0.00000 0.00011 0.00011 2.02968 R11 2.61116 -0.00158 0.00000 -0.00003 -0.00003 2.61112 R12 2.03468 -0.00043 0.00000 -0.00028 -0.00028 2.03440 R13 2.61186 0.00047 0.00000 -0.00012 -0.00012 2.61173 R14 2.02984 0.00008 0.00000 0.00002 0.00002 2.02986 R15 2.02952 -0.00002 0.00000 0.00008 0.00008 2.02960 R16 4.02693 0.00006 0.00000 0.01051 0.01051 4.03744 A1 2.00203 -0.00006 0.00000 -0.00043 -0.00043 2.00160 A2 2.07287 0.00004 0.00000 -0.00082 -0.00083 2.07204 A3 2.08805 -0.00015 0.00000 0.00221 0.00223 2.09029 A4 2.05542 -0.00048 0.00000 -0.00214 -0.00212 2.05330 A5 2.11620 0.00093 0.00000 0.00136 0.00129 2.11749 A6 2.05588 -0.00056 0.00000 -0.00209 -0.00208 2.05380 A7 2.07165 0.00004 0.00000 0.00062 0.00060 2.07225 A8 2.09371 -0.00006 0.00000 -0.00334 -0.00333 2.09037 A9 1.79981 -0.00001 0.00000 0.00493 0.00487 1.80467 A10 2.00325 0.00001 0.00000 -0.00167 -0.00169 2.00156 A11 1.59685 -0.00024 0.00000 0.00084 0.00085 1.59769 A12 1.75799 0.00026 0.00000 0.00296 0.00300 1.76100 A13 1.59037 -0.00013 0.00000 0.00571 0.00572 1.59609 A14 1.76463 0.00027 0.00000 -0.00133 -0.00129 1.76334 A15 1.80278 -0.00015 0.00000 0.00272 0.00265 1.80543 A16 2.00204 0.00004 0.00000 -0.00071 -0.00072 2.00132 A17 2.07891 -0.00004 0.00000 -0.00278 -0.00278 2.07613 A18 2.08625 0.00000 0.00000 -0.00010 -0.00010 2.08614 A19 2.05382 -0.00056 0.00000 -0.00356 -0.00356 2.05026 A20 2.12044 0.00093 0.00000 0.00343 0.00340 2.12383 A21 2.05321 -0.00049 0.00000 -0.00225 -0.00225 2.05096 A22 2.07371 -0.00009 0.00000 0.00247 0.00248 2.07619 A23 2.08880 -0.00009 0.00000 -0.00216 -0.00216 2.08665 A24 2.00217 -0.00002 0.00000 -0.00075 -0.00076 2.00141 A25 1.59737 -0.00005 0.00000 -0.00122 -0.00120 1.59616 A26 1.76079 0.00051 0.00000 0.00207 0.00211 1.76291 A27 1.80769 -0.00011 0.00000 -0.00289 -0.00297 1.80472 A28 1.80325 0.00011 0.00000 0.00168 0.00158 1.80483 A29 1.60163 -0.00003 0.00000 -0.00511 -0.00509 1.59655 A30 1.75796 0.00032 0.00000 0.00420 0.00425 1.76221 D1 2.89429 0.00014 0.00000 0.01965 0.01966 2.91395 D2 -0.60739 -0.00031 0.00000 0.01026 0.01027 -0.59713 D3 0.28636 0.00051 0.00000 0.01781 0.01780 0.30417 D4 3.06787 0.00007 0.00000 0.00843 0.00841 3.07627 D5 0.58334 0.00019 0.00000 0.01417 0.01417 0.59750 D6 -3.07986 0.00017 0.00000 0.00446 0.00448 -3.07538 D7 -1.14622 0.00046 0.00000 0.01006 0.01008 -1.13614 D8 -2.91844 -0.00024 0.00000 0.00478 0.00476 -2.91367 D9 -0.29845 -0.00026 0.00000 -0.00494 -0.00492 -0.30337 D10 1.63520 0.00003 0.00000 0.00067 0.00067 1.63587 D11 2.12474 -0.00020 0.00000 -0.01952 -0.01953 2.10521 D12 -2.14327 -0.00015 0.00000 -0.01911 -0.01912 -2.16239 D13 0.02497 -0.00010 0.00000 -0.01870 -0.01872 0.00625 D14 0.03117 -0.00018 0.00000 -0.02122 -0.02121 0.00996 D15 2.04634 -0.00013 0.00000 -0.02080 -0.02080 2.02555 D16 -2.06860 -0.00008 0.00000 -0.02039 -0.02040 -2.08900 D17 -1.98593 -0.00017 0.00000 -0.02004 -0.02004 -2.00596 D18 0.02925 -0.00012 0.00000 -0.01962 -0.01962 0.00963 D19 2.19749 -0.00007 0.00000 -0.01922 -0.01922 2.17827 D20 -1.65896 0.00003 0.00000 0.01181 0.01179 -1.64717 D21 1.12185 -0.00043 0.00000 0.00385 0.00381 1.12566 D22 2.89823 0.00029 0.00000 0.00429 0.00431 2.90254 D23 -0.60414 -0.00017 0.00000 -0.00367 -0.00367 -0.60782 D24 0.28152 0.00027 0.00000 0.01200 0.01199 0.29351 D25 3.06233 -0.00019 0.00000 0.00404 0.00401 3.06634 D26 0.59355 0.00039 0.00000 0.01328 0.01328 0.60683 D27 -3.07812 -0.00004 0.00000 0.01215 0.01219 -3.06593 D28 -2.90870 -0.00009 0.00000 0.00506 0.00504 -2.90366 D29 -0.29719 -0.00051 0.00000 0.00394 0.00395 -0.29324 D30 -1.65364 0.00002 0.00000 0.01620 0.01619 -1.63745 D31 1.12786 -0.00042 0.00000 0.00682 0.00680 1.13466 D32 2.11583 -0.00007 0.00000 -0.02481 -0.02480 2.09102 D33 0.01815 0.00001 0.00000 -0.02618 -0.02618 -0.00803 D34 -1.99890 0.00000 0.00000 -0.02478 -0.02478 -2.02368 D35 -2.15106 -0.00009 0.00000 -0.02527 -0.02526 -2.17632 D36 2.03445 0.00000 0.00000 -0.02664 -0.02664 2.00781 D37 0.01740 -0.00001 0.00000 -0.02524 -0.02524 -0.00784 D38 0.01951 -0.00008 0.00000 -0.02310 -0.02309 -0.00358 D39 -2.07816 0.00000 0.00000 -0.02447 -0.02447 -2.10263 D40 2.18797 -0.00001 0.00000 -0.02307 -0.02307 2.16490 D41 -1.14441 0.00038 0.00000 0.01754 0.01756 -1.12685 D42 1.63652 -0.00009 0.00000 0.00932 0.00932 1.64584 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.046078 0.001800 NO RMS Displacement 0.013694 0.001200 NO Predicted change in Energy=-2.422527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978498 3.716250 -1.740738 2 1 0 0.221846 3.961072 -1.018580 3 1 0 1.102649 4.440963 -2.523429 4 6 0 1.254013 2.385173 -1.988411 5 1 0 1.849362 2.151018 -2.854213 6 6 0 1.179106 1.437250 -0.985441 7 1 0 0.433578 1.552554 -0.220502 8 1 0 1.457347 0.420613 -1.190792 9 6 0 2.732633 2.017039 0.360597 10 1 0 2.029388 2.137317 1.163538 11 1 0 3.313551 1.114724 0.404906 12 6 0 3.268619 3.143522 -0.233523 13 1 0 4.126438 3.008877 -0.869912 14 6 0 2.530324 4.300853 -0.393592 15 1 0 1.813287 4.568710 0.360014 16 1 0 2.957136 5.132681 -0.922181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074231 0.000000 3 H 1.073885 1.808502 0.000000 4 C 1.381672 2.118821 2.129655 0.000000 5 H 2.109071 3.048713 2.431223 1.076513 0.000000 6 C 2.409265 2.699467 3.375432 1.382070 2.109743 7 H 2.699932 2.546118 3.754203 2.119404 3.049432 8 H 3.375346 3.753794 4.250288 2.130032 2.432066 9 C 3.221788 3.462000 4.104859 2.799943 3.336633 10 H 3.468748 3.369707 4.445150 3.255368 4.021805 11 H 4.101731 4.436964 4.952485 3.403484 3.720163 12 C 2.800780 3.250774 3.408585 2.777294 3.141237 13 H 3.341892 4.021768 3.732062 3.144975 3.139816 14 C 2.136522 2.415601 2.567896 2.800401 3.337686 15 H 2.415930 2.191444 2.972468 3.255106 4.022161 16 H 2.567357 2.977209 2.545897 3.403862 3.721589 6 7 8 9 10 6 C 0.000000 7 H 1.074355 0.000000 8 H 1.073843 1.808551 0.000000 9 C 2.135748 2.416418 2.565490 0.000000 10 H 2.414784 2.191831 2.969372 1.074120 0.000000 11 H 2.567673 2.979442 2.544314 1.074058 1.808396 12 C 2.800501 3.250969 3.407536 1.381746 2.121301 13 H 3.342173 4.022415 3.731771 2.107270 3.048303 14 C 3.221225 3.461134 4.104030 2.413615 2.712282 15 H 3.466767 3.367163 4.442791 2.712235 2.569829 16 H 4.101415 4.435990 4.952282 3.376855 3.766051 11 12 13 14 15 11 H 0.000000 12 C 2.127353 0.000000 13 H 2.423584 1.076556 0.000000 14 C 3.376753 1.382070 2.107999 0.000000 15 H 3.766009 2.121659 3.049010 1.074156 0.000000 16 H 4.246430 2.127916 2.424983 1.074017 1.808446 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 -1.070629 1.203216 0.178372 2 1 0 -1.098479 1.272004 1.250037 3 1 0 -1.277633 2.123123 -0.335580 4 6 0 -1.387798 -0.002082 -0.418016 5 1 0 -1.564926 -0.002656 -1.479856 6 6 0 -1.066570 -1.206045 0.179816 7 1 0 -1.094481 -1.274110 1.251649 8 1 0 -1.269741 -2.127156 -0.333422 9 6 0 1.069177 -1.205342 0.177903 10 1 0 1.097325 -1.284041 1.248767 11 1 0 1.274542 -2.121099 -0.344413 12 6 0 1.389488 0.002047 -0.412719 13 1 0 1.574879 0.002439 -1.473193 14 6 0 1.065887 1.208270 0.179248 15 1 0 1.092922 1.285783 1.250262 16 1 0 1.268255 2.125326 -0.341876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368954 3.7658131 2.3845559 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 228.9204210454 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) = -231.602783622 A.U. after 13 cycles Convg = 0.8393D-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 0.000128292 -0.000172011 -0.000450309 2 1 -0.000043379 0.000082055 -0.000051285 3 1 0.000038789 -0.000065083 -0.000100633 4 6 -0.001051578 -0.000074473 0.000514108 5 1 0.000003325 0.000044483 0.000312959 6 6 0.000379097 0.000002795 -0.000534392 7 1 0.000048501 -0.000067795 -0.000061108 8 1 -0.000065479 -0.000044948 -0.000203712 9 6 0.000405378 -0.000103642 -0.000138939 10 1 -0.000143143 0.000120131 -0.000036000 11 1 0.000040740 0.000086332 0.000253272 12 6 -0.000009346 0.000652433 0.000741100 13 1 -0.000486019 -0.000075689 -0.000330269 14 6 0.000764809 -0.000297926 -0.000197240 15 1 -0.000115930 -0.000179621 0.000009115 16 1 0.000105944 0.000092959 0.000273331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051578 RMS 0.000313653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000601104 RMS 0.000170485 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 8 9 10 11 12 13 14 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 --- -0.05496 0.00316 0.01493 0.01685 0.02276 Eigenvalues --- 0.02982 0.04145 0.04300 0.05140 0.06066 Eigenvalues --- 0.06402 0.06502 0.06693 0.06808 0.07153 Eigenvalues --- 0.07783 0.07914 0.08100 0.08293 0.08682 Eigenvalues --- 0.09591 0.10140 0.14120 0.14967 0.14985 Eigenvalues --- 0.15906 0.19471 0.27682 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34445 0.34480 0.34525 Eigenvalues --- 0.34596 0.34661 0.37877 0.38547 0.40309 Eigenvalues --- 0.40694 0.464071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D1 D22 D23 1 0.58237 -0.51380 -0.17880 0.17150 0.16663 D2 D9 R5 A13 A25 1 -0.16591 0.12390 -0.11969 -0.11842 0.11776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00501 0.00004 -0.05496 2 R2 0.00409 0.00267 -0.00009 0.00316 3 R3 0.05298 0.11694 0.00001 0.01493 4 R4 0.00000 -0.00204 0.00024 0.01685 5 R5 -0.05298 -0.11969 0.00007 0.02276 6 R6 -0.00301 -0.00728 0.00001 0.02982 7 R7 -0.00410 -0.00195 0.00002 0.04145 8 R8 0.58282 0.58237 0.00003 0.04300 9 R9 -0.00301 -0.00472 0.00003 0.05140 10 R10 -0.00410 -0.00224 -0.00008 0.06066 11 R11 -0.05330 -0.11764 0.00002 0.06402 12 R12 0.00000 -0.00041 -0.00001 0.06502 13 R13 0.05328 0.10786 -0.00001 0.06693 14 R14 0.00301 0.00187 -0.00006 0.06808 15 R15 0.00409 0.00219 -0.00011 0.07153 16 R16 -0.58293 -0.51380 0.00011 0.07783 17 A1 -0.02098 -0.01710 -0.00006 0.07914 18 A2 -0.01468 -0.03363 -0.00002 0.08100 19 A3 -0.04435 -0.04082 -0.00002 0.08293 20 A4 -0.00688 -0.00742 0.00000 0.08682 21 A5 -0.00005 0.01284 -0.00001 0.09591 22 A6 0.00693 -0.00103 -0.00004 0.10140 23 A7 0.01475 0.04695 0.00063 0.14120 24 A8 0.04421 0.02874 0.00005 0.14967 25 A9 -0.10969 -0.09541 0.00024 0.14985 26 A10 0.02098 0.02479 0.00009 0.15906 27 A11 -0.00069 -0.11523 0.00003 0.19471 28 A12 -0.04272 0.01391 0.00079 0.27682 29 A13 -0.00009 -0.11842 0.00006 0.34429 30 A14 -0.04317 0.03361 -0.00003 0.34436 31 A15 -0.11000 -0.10579 0.00001 0.34437 32 A16 0.02095 0.02037 -0.00001 0.34439 33 A17 0.01456 0.04119 -0.00010 0.34445 34 A18 0.04463 0.03580 0.00008 0.34480 35 A19 0.00674 -0.00498 -0.00004 0.34525 36 A20 0.00005 0.01501 -0.00006 0.34596 37 A21 -0.00680 -0.01082 0.00002 0.34661 38 A22 -0.01450 -0.03440 -0.00054 0.37877 39 A23 -0.04452 -0.03625 -0.00013 0.38547 40 A24 -0.02091 -0.01977 0.00068 0.40309 41 A25 0.00070 0.11776 0.00028 0.40694 42 A26 0.04268 -0.04781 -0.00069 0.46407 43 A27 0.10973 0.11056 0.000001000.00000 44 A28 0.11010 0.07756 0.000001000.00000 45 A29 -0.00003 0.09892 0.000001000.00000 46 A30 0.04314 0.00176 0.000001000.00000 47 D1 -0.00675 -0.17880 0.000001000.00000 48 D2 -0.00537 -0.16591 0.000001000.00000 49 D3 0.16390 0.01449 0.000001000.00000 50 D4 0.16528 0.02738 0.000001000.00000 51 D5 -0.00530 -0.10198 0.000001000.00000 52 D6 0.16541 0.11230 0.000001000.00000 53 D7 0.05586 0.07605 0.000001000.00000 54 D8 -0.00673 -0.09037 0.000001000.00000 55 D9 0.16398 0.12390 0.000001000.00000 56 D10 0.05444 0.08765 0.000001000.00000 57 D11 -0.00333 -0.01901 0.000001000.00000 58 D12 0.01293 -0.02105 0.000001000.00000 59 D13 0.00008 -0.00956 0.000001000.00000 60 D14 0.00004 -0.01830 0.000001000.00000 61 D15 0.01629 -0.02033 0.000001000.00000 62 D16 0.00345 -0.00885 0.000001000.00000 63 D17 -0.01612 -0.01936 0.000001000.00000 64 D18 0.00013 -0.02139 0.000001000.00000 65 D19 -0.01271 -0.00990 0.000001000.00000 66 D20 -0.05422 -0.01920 0.000001000.00000 67 D21 -0.05562 -0.02407 0.000001000.00000 68 D22 0.00702 0.17150 0.000001000.00000 69 D23 0.00562 0.16663 0.000001000.00000 70 D24 -0.16369 -0.03442 0.000001000.00000 71 D25 -0.16509 -0.03929 0.000001000.00000 72 D26 0.00576 0.08407 0.000001000.00000 73 D27 -0.16502 -0.10804 0.000001000.00000 74 D28 0.00708 0.08037 0.000001000.00000 75 D29 -0.16369 -0.11173 0.000001000.00000 76 D30 0.05438 0.01554 0.000001000.00000 77 D31 0.05576 0.02843 0.000001000.00000 78 D32 0.00349 0.02781 0.000001000.00000 79 D33 0.00001 0.02176 0.000001000.00000 80 D34 0.01624 0.01938 0.000001000.00000 81 D35 -0.01271 0.03129 0.000001000.00000 82 D36 -0.01620 0.02524 0.000001000.00000 83 D37 0.00004 0.02286 0.000001000.00000 84 D38 0.00027 0.01025 0.000001000.00000 85 D39 -0.00322 0.00420 0.000001000.00000 86 D40 0.01301 0.00182 0.000001000.00000 87 D41 -0.05543 -0.06876 0.000001000.00000 88 D42 -0.05411 -0.07246 0.000001000.00000 RFO step: Lambda0=3.148790031D-08 Lambda=-1.55576079D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397372 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R2 2.02935 0.00003 0.00000 0.00000 0.00000 2.02934 R3 2.61098 -0.00020 0.00000 -0.00061 -0.00061 2.61037 R4 2.03431 -0.00026 0.00000 -0.00035 -0.00035 2.03397 R5 2.61173 -0.00045 0.00000 -0.00131 -0.00131 2.61042 R6 2.03024 -0.00008 0.00000 -0.00030 -0.00030 2.02994 R7 2.02927 0.00006 0.00000 0.00012 0.00012 2.02939 R8 4.03598 0.00039 0.00000 0.00584 0.00584 4.04182 R9 2.02979 0.00008 0.00000 0.00025 0.00025 2.03005 R10 2.02968 -0.00004 0.00000 -0.00026 -0.00026 2.02941 R11 2.61112 -0.00006 0.00000 -0.00051 -0.00051 2.61061 R12 2.03440 -0.00018 0.00000 -0.00008 -0.00008 2.03432 R13 2.61173 -0.00060 0.00000 -0.00158 -0.00158 2.61015 R14 2.02986 0.00004 0.00000 0.00011 0.00011 2.02997 R15 2.02960 -0.00002 0.00000 -0.00016 -0.00016 2.02944 R16 4.03744 0.00046 0.00000 0.00817 0.00817 4.04561 A1 2.00160 0.00000 0.00000 0.00048 0.00048 2.00207 A2 2.07204 -0.00001 0.00000 0.00042 0.00041 2.07246 A3 2.09029 -0.00001 0.00000 0.00079 0.00079 2.09108 A4 2.05330 -0.00024 0.00000 -0.00090 -0.00090 2.05240 A5 2.11749 0.00054 0.00000 0.00252 0.00252 2.12000 A6 2.05380 -0.00034 0.00000 -0.00185 -0.00185 2.05196 A7 2.07225 -0.00002 0.00000 0.00058 0.00058 2.07283 A8 2.09037 -0.00005 0.00000 -0.00053 -0.00052 2.08985 A9 1.80467 -0.00004 0.00000 -0.00033 -0.00034 1.80433 A10 2.00156 0.00002 0.00000 0.00050 0.00050 2.00206 A11 1.59769 -0.00007 0.00000 -0.00183 -0.00183 1.59586 A12 1.76100 0.00022 0.00000 0.00109 0.00109 1.76209 A13 1.59609 -0.00003 0.00000 -0.00060 -0.00060 1.59549 A14 1.76334 0.00015 0.00000 -0.00057 -0.00057 1.76277 A15 1.80543 -0.00005 0.00000 -0.00101 -0.00101 1.80442 A16 2.00132 0.00000 0.00000 0.00050 0.00050 2.00182 A17 2.07613 -0.00001 0.00000 -0.00006 -0.00006 2.07607 A18 2.08614 -0.00002 0.00000 0.00067 0.00067 2.08681 A19 2.05026 -0.00018 0.00000 -0.00016 -0.00016 2.05009 A20 2.12383 0.00043 0.00000 0.00130 0.00130 2.12513 A21 2.05096 -0.00030 0.00000 -0.00116 -0.00116 2.04980 A22 2.07619 0.00000 0.00000 0.00046 0.00045 2.07665 A23 2.08665 -0.00007 0.00000 -0.00020 -0.00020 2.08644 A24 2.00141 0.00003 0.00000 0.00065 0.00065 2.00207 A25 1.59616 -0.00001 0.00000 -0.00115 -0.00115 1.59501 A26 1.76291 0.00012 0.00000 -0.00056 -0.00055 1.76236 A27 1.80472 -0.00008 0.00000 -0.00159 -0.00159 1.80313 A28 1.80483 -0.00001 0.00000 -0.00066 -0.00067 1.80416 A29 1.59655 -0.00011 0.00000 -0.00255 -0.00255 1.59400 A30 1.76221 0.00022 0.00000 0.00143 0.00143 1.76364 D1 2.91395 0.00005 0.00000 0.00620 0.00620 2.92015 D2 -0.59713 -0.00014 0.00000 0.00510 0.00510 -0.59203 D3 0.30417 0.00008 0.00000 0.00259 0.00259 0.30675 D4 3.07627 -0.00011 0.00000 0.00149 0.00148 3.07776 D5 0.59750 0.00014 0.00000 0.00049 0.00049 0.59800 D6 -3.07538 0.00003 0.00000 0.00180 0.00180 -3.07358 D7 -1.13614 0.00025 0.00000 0.00267 0.00267 -1.13346 D8 -2.91367 -0.00003 0.00000 -0.00042 -0.00042 -2.91409 D9 -0.30337 -0.00014 0.00000 0.00089 0.00089 -0.30248 D10 1.63587 0.00009 0.00000 0.00176 0.00176 1.63763 D11 2.10521 -0.00010 0.00000 -0.00727 -0.00727 2.09793 D12 -2.16239 -0.00009 0.00000 -0.00696 -0.00696 -2.16935 D13 0.00625 -0.00007 0.00000 -0.00686 -0.00686 -0.00061 D14 0.00996 -0.00005 0.00000 -0.00729 -0.00729 0.00267 D15 2.02555 -0.00004 0.00000 -0.00698 -0.00698 2.01857 D16 -2.08900 -0.00002 0.00000 -0.00688 -0.00688 -2.09588 D17 -2.00596 -0.00008 0.00000 -0.00752 -0.00753 -2.01349 D18 0.00963 -0.00007 0.00000 -0.00721 -0.00721 0.00241 D19 2.17827 -0.00005 0.00000 -0.00712 -0.00712 2.17115 D20 -1.64717 0.00011 0.00000 0.00488 0.00488 -1.64230 D21 1.12566 -0.00010 0.00000 0.00455 0.00455 1.13021 D22 2.90254 0.00018 0.00000 0.00622 0.00622 2.90876 D23 -0.60782 -0.00003 0.00000 0.00589 0.00589 -0.60193 D24 0.29351 0.00024 0.00000 0.00378 0.00378 0.29729 D25 3.06634 0.00004 0.00000 0.00346 0.00345 3.06979 D26 0.60683 0.00002 0.00000 -0.00180 -0.00180 0.60504 D27 -3.06593 -0.00007 0.00000 0.00027 0.00027 -3.06566 D28 -2.90366 -0.00016 0.00000 -0.00192 -0.00192 -2.90558 D29 -0.29324 -0.00025 0.00000 0.00014 0.00014 -0.29310 D30 -1.63745 0.00000 0.00000 0.00403 0.00402 -1.63342 D31 1.13466 -0.00019 0.00000 0.00292 0.00292 1.13758 D32 2.09102 0.00005 0.00000 -0.00529 -0.00529 2.08573 D33 -0.00803 0.00008 0.00000 -0.00491 -0.00491 -0.01294 D34 -2.02368 0.00005 0.00000 -0.00518 -0.00518 -2.02886 D35 -2.17632 0.00006 0.00000 -0.00513 -0.00513 -2.18145 D36 2.00781 0.00009 0.00000 -0.00475 -0.00475 2.00306 D37 -0.00784 0.00006 0.00000 -0.00501 -0.00501 -0.01286 D38 -0.00358 0.00007 0.00000 -0.00512 -0.00512 -0.00870 D39 -2.10263 0.00010 0.00000 -0.00474 -0.00475 -2.10738 D40 2.16490 0.00007 0.00000 -0.00501 -0.00501 2.15989 D41 -1.12685 0.00016 0.00000 0.00149 0.00149 -1.12536 D42 1.64584 -0.00002 0.00000 0.00136 0.00136 1.64720 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.012399 0.001800 NO RMS Displacement 0.003975 0.001200 NO Predicted change in Energy=-7.772458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975263 3.715932 -1.739820 2 1 0 0.221598 3.959828 -1.014208 3 1 0 1.096904 4.441615 -2.522003 4 6 0 1.252588 2.385675 -1.988070 5 1 0 1.849166 2.153835 -2.853420 6 6 0 1.179886 1.435163 -0.988350 7 1 0 0.434392 1.545993 -0.222940 8 1 0 1.461758 0.420103 -1.196855 9 6 0 2.731511 2.018644 0.363181 10 1 0 2.025116 2.141326 1.163166 11 1 0 3.311512 1.116095 0.411222 12 6 0 3.268687 3.143192 -0.232895 13 1 0 4.125348 3.006019 -0.870232 14 6 0 2.534076 4.301672 -0.394370 15 1 0 1.816980 4.572445 0.358220 16 1 0 2.962988 5.131080 -0.924886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074248 0.000000 3 H 1.073882 1.808791 0.000000 4 C 1.381347 2.118798 2.129838 0.000000 5 H 2.108070 3.048489 2.430982 1.076330 0.000000 6 C 2.410080 2.700540 3.376053 1.381376 2.107822 7 H 2.702240 2.549115 3.756227 2.119008 3.048030 8 H 3.375497 3.755131 4.249906 2.129143 2.429017 9 C 3.223012 3.459055 4.106947 2.801840 3.338162 10 H 3.465387 3.361634 4.442227 3.253736 4.020457 11 H 4.104168 4.434663 4.956550 3.406994 3.724681 12 C 2.803328 3.249938 3.412119 2.778332 3.140225 13 H 3.344129 4.021162 3.736410 3.144383 3.136918 14 C 2.140847 2.418390 2.571355 2.802345 3.336050 15 H 2.417411 2.191826 2.971751 3.256621 4.020614 16 H 2.572511 2.982453 2.551159 3.404861 3.718041 6 7 8 9 10 6 C 0.000000 7 H 1.074196 0.000000 8 H 1.073905 1.808762 0.000000 9 C 2.138837 2.417373 2.569302 0.000000 10 H 2.417043 2.192285 2.974841 1.074254 0.000000 11 H 2.569909 2.977381 2.547922 1.073920 1.808683 12 C 2.801992 3.253363 3.407261 1.381475 2.121129 13 H 3.340252 4.021669 3.726709 2.106893 3.048504 14 C 3.225448 3.468693 4.106145 2.413521 2.711468 15 H 3.472993 3.377678 4.448189 2.712618 2.569358 16 H 4.104057 4.442902 4.951865 3.376383 3.765395 11 12 13 14 15 11 H 0.000000 12 C 2.127403 0.000000 13 H 2.424102 1.076515 0.000000 14 C 3.376580 1.381233 2.106492 0.000000 15 H 3.766005 2.121234 3.048171 1.074214 0.000000 16 H 4.245794 2.126971 2.422799 1.073932 1.808803 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 -1.067410 1.207382 0.180933 2 1 0 -1.090977 1.274065 1.252850 3 1 0 -1.271742 2.129124 -0.330792 4 6 0 -1.388406 0.004231 -0.416989 5 1 0 -1.563626 0.006345 -1.478958 6 6 0 -1.073444 -1.202687 0.176601 7 1 0 -1.102647 -1.275018 1.247962 8 1 0 -1.279349 -2.120763 -0.341099 9 6 0 1.065379 -1.209024 0.180722 10 1 0 1.089615 -1.284373 1.252056 11 1 0 1.268564 -2.126951 -0.338344 12 6 0 1.389909 -0.004303 -0.412406 13 1 0 1.573260 -0.006678 -1.473189 14 6 0 1.073430 1.204480 0.176228 15 1 0 1.100815 1.284956 1.247073 16 1 0 1.279337 2.118818 -0.348098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367578 3.7596286 2.3816040 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 228.8633666438 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) = -231.602793051 A.U. after 11 cycles Convg = 0.1930D-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 0.000123696 -0.000195172 -0.000222547 2 1 -0.000072331 0.000083333 -0.000109935 3 1 0.000098934 -0.000096997 -0.000065833 4 6 -0.000592273 0.000386743 -0.000024803 5 1 -0.000034754 0.000063083 0.000033077 6 6 0.000434926 -0.000230369 0.000255908 7 1 -0.000044134 -0.000114263 0.000015190 8 1 -0.000079033 0.000005527 -0.000122139 9 6 -0.000046664 -0.000265442 -0.000184295 10 1 0.000012363 0.000099688 -0.000038615 11 1 0.000045568 0.000002501 0.000199864 12 6 0.000292652 0.000337751 0.000382575 13 1 -0.000313410 -0.000133611 -0.000197176 14 6 0.000220156 0.000049973 -0.000067525 15 1 -0.000052356 -0.000135075 -0.000037353 16 1 0.000006661 0.000142329 0.000183609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592273 RMS 0.000193396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000321319 RMS 0.000094393 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 8 9 10 11 12 13 14 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 --- -0.05630 0.00371 0.01481 0.01682 0.02050 Eigenvalues --- 0.03048 0.04142 0.04367 0.05137 0.06062 Eigenvalues --- 0.06404 0.06509 0.06691 0.06807 0.07170 Eigenvalues --- 0.07770 0.07905 0.08097 0.08293 0.08686 Eigenvalues --- 0.09587 0.10146 0.13715 0.14968 0.14988 Eigenvalues --- 0.15892 0.19475 0.27353 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34448 0.34481 0.34525 Eigenvalues --- 0.34598 0.34661 0.37789 0.38548 0.40129 Eigenvalues --- 0.40739 0.464241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.55538 -0.53803 -0.18422 -0.17886 0.16928 D23 D29 R5 A25 R3 1 0.14639 -0.13263 -0.12150 0.12129 0.11985 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00530 -0.00013 -0.05630 2 R2 0.00408 0.00319 -0.00007 0.00371 3 R3 0.05295 0.11985 -0.00003 0.01481 4 R4 -0.00001 -0.00276 0.00008 0.01682 5 R5 -0.05304 -0.12150 0.00001 0.02050 6 R6 -0.00302 -0.00715 -0.00014 0.03048 7 R7 -0.00410 -0.00159 0.00000 0.04142 8 R8 0.58272 0.55538 0.00010 0.04367 9 R9 -0.00302 -0.00427 -0.00001 0.05137 10 R10 -0.00410 -0.00210 -0.00003 0.06062 11 R11 -0.05327 -0.11774 0.00001 0.06404 12 R12 -0.00001 -0.00088 -0.00005 0.06509 13 R13 0.05328 0.10867 -0.00001 0.06691 14 R14 0.00300 0.00258 -0.00005 0.06807 15 R15 0.00408 0.00225 0.00004 0.07170 16 R16 -0.58307 -0.53803 0.00007 0.07770 17 A1 -0.02083 -0.01907 -0.00006 0.07905 18 A2 -0.01434 -0.03386 0.00001 0.08097 19 A3 -0.04428 -0.04360 0.00003 0.08293 20 A4 -0.00703 -0.00904 0.00001 0.08686 21 A5 0.00029 0.01120 -0.00001 0.09587 22 A6 0.00671 -0.00362 -0.00004 0.10146 23 A7 0.01469 0.04392 0.00041 0.13715 24 A8 0.04416 0.02800 0.00000 0.14968 25 A9 -0.10966 -0.09263 -0.00001 0.14988 26 A10 0.02091 0.02300 -0.00002 0.15892 27 A11 -0.00070 -0.10661 0.00003 0.19475 28 A12 -0.04276 0.01312 0.00041 0.27353 29 A13 -0.00008 -0.11246 0.00000 0.34429 30 A14 -0.04320 0.03542 0.00001 0.34436 31 A15 -0.10995 -0.10158 -0.00001 0.34437 32 A16 0.02086 0.01838 0.00000 0.34439 33 A17 0.01435 0.03876 0.00004 0.34448 34 A18 0.04457 0.03369 -0.00003 0.34481 35 A19 0.00690 -0.00574 -0.00001 0.34525 36 A20 -0.00031 0.01119 0.00004 0.34598 37 A21 -0.00662 -0.01207 0.00001 0.34661 38 A22 -0.01438 -0.03850 -0.00018 0.37789 39 A23 -0.04444 -0.03560 -0.00004 0.38548 40 A24 -0.02081 -0.02105 0.00048 0.40129 41 A25 0.00046 0.12129 -0.00030 0.40739 42 A26 0.04270 -0.04307 0.00010 0.46424 43 A27 0.10988 0.11341 0.000001000.00000 44 A28 0.11019 0.08044 0.000001000.00000 45 A29 -0.00010 0.10685 0.000001000.00000 46 A30 0.04311 0.00080 0.000001000.00000 47 D1 -0.00688 -0.17886 0.000001000.00000 48 D2 -0.00562 -0.18422 0.000001000.00000 49 D3 0.16391 0.02689 0.000001000.00000 50 D4 0.16517 0.02153 0.000001000.00000 51 D5 -0.00521 -0.09290 0.000001000.00000 52 D6 0.16553 0.10989 0.000001000.00000 53 D7 0.05598 0.07430 0.000001000.00000 54 D8 -0.00674 -0.09935 0.000001000.00000 55 D9 0.16400 0.10343 0.000001000.00000 56 D10 0.05446 0.06784 0.000001000.00000 57 D11 -0.00314 -0.00495 0.000001000.00000 58 D12 0.01305 -0.00739 0.000001000.00000 59 D13 0.00033 0.00427 0.000001000.00000 60 D14 0.00003 -0.00440 0.000001000.00000 61 D15 0.01622 -0.00684 0.000001000.00000 62 D16 0.00350 0.00482 0.000001000.00000 63 D17 -0.01612 -0.00541 0.000001000.00000 64 D18 0.00007 -0.00785 0.000001000.00000 65 D19 -0.01264 0.00381 0.000001000.00000 66 D20 -0.05421 -0.01256 0.000001000.00000 67 D21 -0.05564 -0.03545 0.000001000.00000 68 D22 0.00702 0.16928 0.000001000.00000 69 D23 0.00558 0.14639 0.000001000.00000 70 D24 -0.16378 -0.02364 0.000001000.00000 71 D25 -0.16521 -0.04653 0.000001000.00000 72 D26 0.00587 0.09204 0.000001000.00000 73 D27 -0.16494 -0.11101 0.000001000.00000 74 D28 0.00716 0.07042 0.000001000.00000 75 D29 -0.16365 -0.13263 0.000001000.00000 76 D30 0.05416 0.02126 0.000001000.00000 77 D31 0.05542 0.01591 0.000001000.00000 78 D32 0.00325 0.04333 0.000001000.00000 79 D33 0.00001 0.03925 0.000001000.00000 80 D34 0.01626 0.03645 0.000001000.00000 81 D35 -0.01292 0.04610 0.000001000.00000 82 D36 -0.01615 0.04202 0.000001000.00000 83 D37 0.00009 0.03922 0.000001000.00000 84 D38 -0.00005 0.02507 0.000001000.00000 85 D39 -0.00328 0.02099 0.000001000.00000 86 D40 0.01296 0.01819 0.000001000.00000 87 D41 -0.05530 -0.07061 0.000001000.00000 88 D42 -0.05401 -0.09222 0.000001000.00000 RFO step: Lambda0=3.206686710D-07 Lambda=-5.85159809D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243379 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R2 2.02934 -0.00001 0.00000 -0.00004 -0.00004 2.02930 R3 2.61037 -0.00024 0.00000 -0.00013 -0.00013 2.61024 R4 2.03397 -0.00006 0.00000 0.00015 0.00015 2.03412 R5 2.61042 0.00032 0.00000 0.00060 0.00060 2.61102 R6 2.02994 0.00003 0.00000 0.00010 0.00010 2.03003 R7 2.02939 0.00000 0.00000 -0.00003 -0.00003 2.02935 R8 4.04182 0.00005 0.00000 0.00192 0.00192 4.04373 R9 2.03005 -0.00003 0.00000 -0.00009 -0.00009 2.02996 R10 2.02941 0.00003 0.00000 0.00004 0.00004 2.02946 R11 2.61061 0.00014 0.00000 -0.00016 -0.00016 2.61045 R12 2.03432 -0.00012 0.00000 -0.00009 -0.00009 2.03423 R13 2.61015 0.00000 0.00000 0.00079 0.00079 2.61094 R14 2.02997 -0.00003 0.00000 -0.00004 -0.00004 2.02993 R15 2.02944 0.00002 0.00000 0.00005 0.00005 2.02949 R16 4.04561 0.00025 0.00000 0.00050 0.00050 4.04612 A1 2.00207 0.00001 0.00000 0.00002 0.00002 2.00209 A2 2.07246 0.00001 0.00000 0.00039 0.00039 2.07285 A3 2.09108 -0.00005 0.00000 -0.00053 -0.00053 2.09054 A4 2.05240 -0.00018 0.00000 -0.00119 -0.00118 2.05121 A5 2.12000 0.00027 0.00000 0.00134 0.00133 2.12134 A6 2.05196 -0.00011 0.00000 -0.00056 -0.00056 2.05140 A7 2.07283 0.00001 0.00000 0.00124 0.00124 2.07407 A8 2.08985 -0.00004 0.00000 -0.00099 -0.00099 2.08886 A9 1.80433 -0.00002 0.00000 0.00013 0.00013 1.80447 A10 2.00206 -0.00002 0.00000 -0.00025 -0.00025 2.00181 A11 1.59586 0.00000 0.00000 -0.00103 -0.00102 1.59484 A12 1.76209 0.00013 0.00000 0.00094 0.00094 1.76303 A13 1.59549 0.00000 0.00000 0.00018 0.00018 1.59567 A14 1.76277 0.00010 0.00000 -0.00019 -0.00018 1.76259 A15 1.80442 -0.00001 0.00000 -0.00041 -0.00041 1.80401 A16 2.00182 -0.00001 0.00000 0.00010 0.00010 2.00193 A17 2.07607 -0.00003 0.00000 -0.00101 -0.00101 2.07506 A18 2.08681 -0.00001 0.00000 0.00108 0.00108 2.08789 A19 2.05009 -0.00016 0.00000 -0.00047 -0.00047 2.04962 A20 2.12513 0.00023 0.00000 -0.00030 -0.00030 2.12483 A21 2.04980 -0.00011 0.00000 0.00010 0.00010 2.04990 A22 2.07665 0.00000 0.00000 -0.00025 -0.00025 2.07639 A23 2.08644 0.00001 0.00000 0.00033 0.00033 2.08678 A24 2.00207 -0.00002 0.00000 -0.00028 -0.00028 2.00179 A25 1.59501 -0.00001 0.00000 0.00059 0.00059 1.59560 A26 1.76236 0.00007 0.00000 -0.00025 -0.00025 1.76210 A27 1.80313 0.00000 0.00000 -0.00001 -0.00001 1.80311 A28 1.80416 -0.00005 0.00000 0.00027 0.00026 1.80442 A29 1.59400 -0.00003 0.00000 -0.00058 -0.00058 1.59342 A30 1.76364 0.00010 0.00000 0.00062 0.00062 1.76426 D1 2.92015 -0.00006 0.00000 0.00074 0.00074 2.92089 D2 -0.59203 -0.00014 0.00000 -0.00064 -0.00064 -0.59267 D3 0.30675 0.00000 0.00000 0.00098 0.00098 0.30774 D4 3.07776 -0.00008 0.00000 -0.00040 -0.00040 3.07736 D5 0.59800 0.00010 0.00000 0.00230 0.00230 0.60030 D6 -3.07358 -0.00001 0.00000 0.00224 0.00224 -3.07134 D7 -1.13346 0.00011 0.00000 0.00303 0.00303 -1.13043 D8 -2.91409 0.00000 0.00000 0.00080 0.00080 -2.91330 D9 -0.30248 -0.00011 0.00000 0.00073 0.00073 -0.30175 D10 1.63763 0.00002 0.00000 0.00153 0.00153 1.63916 D11 2.09793 -0.00006 0.00000 -0.00573 -0.00573 2.09220 D12 -2.16935 -0.00006 0.00000 -0.00561 -0.00561 -2.17496 D13 -0.00061 -0.00003 0.00000 -0.00466 -0.00466 -0.00527 D14 0.00267 -0.00007 0.00000 -0.00675 -0.00675 -0.00408 D15 2.01857 -0.00006 0.00000 -0.00662 -0.00662 2.01194 D16 -2.09588 -0.00003 0.00000 -0.00568 -0.00568 -2.10156 D17 -2.01349 -0.00006 0.00000 -0.00637 -0.00637 -2.01986 D18 0.00241 -0.00005 0.00000 -0.00625 -0.00625 -0.00383 D19 2.17115 -0.00003 0.00000 -0.00530 -0.00530 2.16585 D20 -1.64230 0.00004 0.00000 0.00435 0.00435 -1.63794 D21 1.13021 -0.00008 0.00000 0.00233 0.00233 1.13254 D22 2.90876 0.00005 0.00000 0.00472 0.00472 2.91348 D23 -0.60193 -0.00006 0.00000 0.00270 0.00270 -0.59922 D24 0.29729 0.00016 0.00000 0.00435 0.00435 0.30163 D25 3.06979 0.00004 0.00000 0.00233 0.00233 3.07212 D26 0.60504 -0.00002 0.00000 -0.00001 -0.00001 0.60502 D27 -3.06566 -0.00004 0.00000 -0.00051 -0.00051 -3.06617 D28 -2.90558 -0.00014 0.00000 -0.00215 -0.00215 -2.90774 D29 -0.29310 -0.00017 0.00000 -0.00264 -0.00264 -0.29574 D30 -1.63342 -0.00007 0.00000 0.00156 0.00156 -1.63187 D31 1.13758 -0.00015 0.00000 0.00018 0.00018 1.13776 D32 2.08573 0.00005 0.00000 -0.00159 -0.00159 2.08415 D33 -0.01294 0.00006 0.00000 -0.00120 -0.00120 -0.01414 D34 -2.02886 0.00007 0.00000 -0.00086 -0.00086 -2.02971 D35 -2.18145 0.00006 0.00000 -0.00146 -0.00146 -2.18291 D36 2.00306 0.00007 0.00000 -0.00108 -0.00108 2.00199 D37 -0.01286 0.00009 0.00000 -0.00073 -0.00073 -0.01359 D38 -0.00870 0.00004 0.00000 -0.00216 -0.00216 -0.01086 D39 -2.10738 0.00005 0.00000 -0.00177 -0.00177 -2.10915 D40 2.15989 0.00007 0.00000 -0.00143 -0.00143 2.15846 D41 -1.12536 0.00005 0.00000 0.00061 0.00061 -1.12475 D42 1.64720 -0.00008 0.00000 -0.00153 -0.00153 1.64567 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.009883 0.001800 NO RMS Displacement 0.002434 0.001200 NO Predicted change in Energy=-2.766607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974364 3.716349 -1.738742 2 1 0 0.221258 3.960219 -1.012526 3 1 0 1.095364 4.442005 -2.521019 4 6 0 1.251569 2.386309 -1.987902 5 1 0 1.848255 2.156246 -2.853752 6 6 0 1.180831 1.433847 -0.989460 7 1 0 0.435463 1.540763 -0.223298 8 1 0 1.465034 0.419995 -1.200569 9 6 0 2.730831 2.019422 0.364630 10 1 0 2.022988 2.144899 1.162836 11 1 0 3.309752 1.116336 0.415996 12 6 0 3.269134 3.142615 -0.232784 13 1 0 4.124262 3.003001 -0.871567 14 6 0 2.535280 4.301935 -0.395241 15 1 0 1.818748 4.573877 0.357434 16 1 0 2.964639 5.130798 -0.926298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.073860 1.808792 0.000000 4 C 1.381278 2.118983 2.129436 0.000000 5 H 2.107333 3.048204 2.429454 1.076411 0.000000 6 C 2.411196 2.702567 3.376683 1.381692 2.107819 7 H 2.705579 2.553925 3.759281 2.120095 3.048621 8 H 3.375846 3.757063 4.249330 2.128815 2.427848 9 C 3.223184 3.458498 4.107388 2.803075 3.340007 10 H 3.462401 3.357651 4.439367 3.252770 4.020403 11 H 4.105728 4.434765 4.958795 3.409937 3.729429 12 C 2.804112 3.250541 3.413167 2.779029 3.140270 13 H 3.344056 4.021141 3.737064 3.143068 3.134686 14 C 2.141113 2.419196 2.571364 2.802518 3.334706 15 H 2.417083 2.192109 2.970887 3.256953 4.019642 16 H 2.573310 2.983929 2.551816 3.404972 3.716094 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.073888 1.808645 0.000000 9 C 2.139850 2.417331 2.571042 0.000000 10 H 2.418099 2.192392 2.978639 1.074206 0.000000 11 H 2.570685 2.974957 2.549737 1.073942 1.808722 12 C 2.802402 3.255105 3.406471 1.381390 2.120395 13 H 3.337653 4.020651 3.721782 2.106481 3.048031 14 C 3.227005 3.473164 4.106512 2.413610 2.709770 15 H 3.475752 3.383860 4.450531 2.712414 2.567163 16 H 4.105290 4.447391 4.951334 3.376659 3.763879 11 12 13 14 15 11 H 0.000000 12 C 2.127998 0.000000 13 H 2.425026 1.076467 0.000000 14 C 3.377271 1.381650 2.106889 0.000000 15 H 3.765782 2.121435 3.048523 1.074193 0.000000 16 H 4.246971 2.127569 2.423889 1.073957 1.808644 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 -1.066743 1.208033 0.182374 2 1 0 -1.089433 1.274472 1.254335 3 1 0 -1.271198 2.129929 -0.328979 4 6 0 -1.388950 0.005534 -0.416047 5 1 0 -1.563981 0.009554 -1.478124 6 6 0 -1.074447 -1.203139 0.174943 7 1 0 -1.104133 -1.279397 1.246070 8 1 0 -1.280435 -2.119358 -0.345966 9 6 0 1.065383 -1.209187 0.182226 10 1 0 1.088245 -1.281215 1.253771 11 1 0 1.269256 -2.128676 -0.333843 12 6 0 1.390055 -0.005581 -0.412885 13 1 0 1.570643 -0.009771 -1.474087 14 6 0 1.074353 1.204394 0.174694 15 1 0 1.102627 1.285893 1.245418 16 1 0 1.280501 2.118247 -0.350434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351918 3.7582176 2.3804909 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 228.8295925635 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) = -231.602796540 A.U. after 10 cycles Convg = 0.4463D-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 0.000110673 -0.000110323 -0.000084340 2 1 -0.000057764 0.000077673 -0.000090755 3 1 0.000083450 -0.000063681 -0.000065669 4 6 -0.000346505 0.000083426 0.000165704 5 1 -0.000084278 -0.000001777 0.000055788 6 6 0.000350723 0.000019806 0.000045243 7 1 -0.000023568 -0.000027059 -0.000055013 8 1 -0.000063653 -0.000025631 -0.000084039 9 6 -0.000074741 -0.000139186 -0.000146380 10 1 -0.000003537 0.000034112 0.000028887 11 1 0.000030331 0.000034865 0.000094856 12 6 0.000040202 0.000401340 0.000152629 13 1 -0.000178757 -0.000028463 -0.000107309 14 6 0.000223551 -0.000211206 -0.000065551 15 1 -0.000015482 -0.000121943 0.000020119 16 1 0.000009355 0.000078050 0.000135831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401340 RMS 0.000129061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000301344 RMS 0.000064229 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 8 9 10 11 12 13 14 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 --- -0.05586 0.00513 0.01430 0.01688 0.02042 Eigenvalues --- 0.02773 0.04144 0.04283 0.05132 0.06054 Eigenvalues --- 0.06401 0.06500 0.06691 0.06834 0.07152 Eigenvalues --- 0.07771 0.07908 0.08094 0.08301 0.08689 Eigenvalues --- 0.09587 0.10165 0.13229 0.14961 0.14986 Eigenvalues --- 0.15894 0.19478 0.26879 0.34429 0.34436 Eigenvalues --- 0.34437 0.34439 0.34449 0.34483 0.34525 Eigenvalues --- 0.34598 0.34659 0.37580 0.38542 0.39846 Eigenvalues --- 0.40764 0.463701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.56053 -0.53193 -0.18759 -0.18397 0.15651 D23 D29 R5 R3 R11 1 0.13564 -0.12985 -0.12307 0.11909 -0.11814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00531 -0.00007 -0.05586 2 R2 0.00409 0.00334 -0.00005 0.00513 3 R3 0.05298 0.11909 -0.00006 0.01430 4 R4 -0.00001 -0.00382 0.00002 0.01688 5 R5 -0.05309 -0.12307 0.00002 0.02042 6 R6 -0.00302 -0.00728 -0.00013 0.02773 7 R7 -0.00410 -0.00149 0.00001 0.04144 8 R8 0.58281 0.56053 -0.00008 0.04283 9 R9 -0.00302 -0.00415 -0.00001 0.05132 10 R10 -0.00410 -0.00204 0.00004 0.06054 11 R11 -0.05320 -0.11814 0.00002 0.06401 12 R12 -0.00001 -0.00171 -0.00002 0.06500 13 R13 0.05326 0.10670 0.00000 0.06691 14 R14 0.00300 0.00269 0.00002 0.06834 15 R15 0.00409 0.00222 0.00001 0.07152 16 R16 -0.58303 -0.53193 0.00001 0.07771 17 A1 -0.02084 -0.01968 0.00000 0.07908 18 A2 -0.01431 -0.03426 0.00000 0.08094 19 A3 -0.04434 -0.04435 -0.00002 0.08301 20 A4 -0.00707 -0.01017 -0.00002 0.08689 21 A5 0.00047 0.01487 -0.00001 0.09587 22 A6 0.00659 -0.00545 -0.00005 0.10165 23 A7 0.01467 0.04168 0.00022 0.13229 24 A8 0.04420 0.02916 0.00001 0.14961 25 A9 -0.10974 -0.09213 0.00007 0.14986 26 A10 0.02088 0.02292 0.00002 0.15894 27 A11 -0.00053 -0.10706 0.00003 0.19478 28 A12 -0.04285 0.01520 0.00025 0.26879 29 A13 -0.00011 -0.11604 0.00003 0.34429 30 A14 -0.04314 0.04042 0.00000 0.34436 31 A15 -0.10995 -0.09963 0.00001 0.34437 32 A16 0.02086 0.01767 -0.00001 0.34439 33 A17 0.01429 0.04151 0.00002 0.34449 34 A18 0.04457 0.02987 0.00003 0.34483 35 A19 0.00698 -0.00848 -0.00001 0.34525 36 A20 -0.00048 0.01812 -0.00001 0.34598 37 A21 -0.00652 -0.01538 -0.00001 0.34659 38 A22 -0.01444 -0.03747 -0.00016 0.37580 39 A23 -0.04442 -0.03762 -0.00006 0.38542 40 A24 -0.02082 -0.02115 0.00033 0.39846 41 A25 0.00036 0.11714 0.00012 0.40764 42 A26 0.04282 -0.03727 -0.00022 0.46370 43 A27 0.10989 0.11481 0.000001000.00000 44 A28 0.11008 0.08116 0.000001000.00000 45 A29 0.00001 0.10590 0.000001000.00000 46 A30 0.04307 0.00315 0.000001000.00000 47 D1 -0.00692 -0.18397 0.000001000.00000 48 D2 -0.00564 -0.18759 0.000001000.00000 49 D3 0.16388 0.02548 0.000001000.00000 50 D4 0.16516 0.02186 0.000001000.00000 51 D5 -0.00533 -0.09647 0.000001000.00000 52 D6 0.16542 0.10393 0.000001000.00000 53 D7 0.05587 0.07192 0.000001000.00000 54 D8 -0.00683 -0.10105 0.000001000.00000 55 D9 0.16392 0.09935 0.000001000.00000 56 D10 0.05437 0.06734 0.000001000.00000 57 D11 -0.00307 0.01049 0.000001000.00000 58 D12 0.01312 0.00713 0.000001000.00000 59 D13 0.00043 0.01745 0.000001000.00000 60 D14 0.00001 0.01331 0.000001000.00000 61 D15 0.01620 0.00996 0.000001000.00000 62 D16 0.00351 0.02028 0.000001000.00000 63 D17 -0.01617 0.01230 0.000001000.00000 64 D18 0.00002 0.00895 0.000001000.00000 65 D19 -0.01267 0.01927 0.000001000.00000 66 D20 -0.05411 -0.02729 0.000001000.00000 67 D21 -0.05550 -0.04817 0.000001000.00000 68 D22 0.00701 0.15651 0.000001000.00000 69 D23 0.00563 0.13564 0.000001000.00000 70 D24 -0.16379 -0.03272 0.000001000.00000 71 D25 -0.16517 -0.05359 0.000001000.00000 72 D26 0.00576 0.09479 0.000001000.00000 73 D27 -0.16503 -0.11037 0.000001000.00000 74 D28 0.00710 0.07530 0.000001000.00000 75 D29 -0.16369 -0.12985 0.000001000.00000 76 D30 0.05411 0.01204 0.000001000.00000 77 D31 0.05539 0.00842 0.000001000.00000 78 D32 0.00313 0.04932 0.000001000.00000 79 D33 0.00002 0.04439 0.000001000.00000 80 D34 0.01627 0.04159 0.000001000.00000 81 D35 -0.01303 0.05119 0.000001000.00000 82 D36 -0.01614 0.04627 0.000001000.00000 83 D37 0.00011 0.04346 0.000001000.00000 84 D38 -0.00026 0.03229 0.000001000.00000 85 D39 -0.00337 0.02737 0.000001000.00000 86 D40 0.01288 0.02456 0.000001000.00000 87 D41 -0.05541 -0.06744 0.000001000.00000 88 D42 -0.05407 -0.08692 0.000001000.00000 RFO step: Lambda0=8.277159726D-08 Lambda=-2.89088901D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121213 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R2 2.02930 0.00001 0.00000 0.00006 0.00006 2.02936 R3 2.61024 -0.00015 0.00000 -0.00003 -0.00003 2.61020 R4 2.03412 -0.00009 0.00000 -0.00009 -0.00009 2.03404 R5 2.61102 -0.00007 0.00000 -0.00038 -0.00038 2.61064 R6 2.03003 -0.00003 0.00000 -0.00008 -0.00008 2.02995 R7 2.02935 0.00002 0.00000 0.00008 0.00008 2.02944 R8 4.04373 -0.00001 0.00000 -0.00014 -0.00014 4.04359 R9 2.02996 0.00003 0.00000 0.00011 0.00011 2.03007 R10 2.02946 -0.00001 0.00000 -0.00007 -0.00007 2.02939 R11 2.61045 0.00007 0.00000 -0.00001 -0.00001 2.61044 R12 2.03423 -0.00007 0.00000 -0.00008 -0.00008 2.03415 R13 2.61094 -0.00030 0.00000 -0.00052 -0.00052 2.61042 R14 2.02993 -0.00001 0.00000 0.00003 0.00003 2.02996 R15 2.02949 0.00000 0.00000 -0.00004 -0.00004 2.02945 R16 4.04612 0.00012 0.00000 -0.00021 -0.00021 4.04591 A1 2.00209 0.00000 0.00000 -0.00007 -0.00007 2.00203 A2 2.07285 0.00000 0.00000 0.00049 0.00049 2.07333 A3 2.09054 -0.00002 0.00000 -0.00059 -0.00059 2.08995 A4 2.05121 -0.00007 0.00000 -0.00042 -0.00042 2.05079 A5 2.12134 0.00017 0.00000 0.00109 0.00109 2.12243 A6 2.05140 -0.00011 0.00000 -0.00078 -0.00078 2.05062 A7 2.07407 -0.00001 0.00000 0.00043 0.00043 2.07450 A8 2.08886 -0.00004 0.00000 -0.00077 -0.00077 2.08809 A9 1.80447 -0.00001 0.00000 0.00010 0.00010 1.80457 A10 2.00181 0.00000 0.00000 -0.00001 -0.00001 2.00180 A11 1.59484 0.00000 0.00000 -0.00018 -0.00018 1.59466 A12 1.76303 0.00011 0.00000 0.00083 0.00084 1.76387 A13 1.59567 0.00002 0.00000 0.00035 0.00035 1.59602 A14 1.76259 0.00005 0.00000 -0.00010 -0.00010 1.76249 A15 1.80401 -0.00001 0.00000 -0.00009 -0.00009 1.80392 A16 2.00193 -0.00001 0.00000 -0.00002 -0.00002 2.00191 A17 2.07506 -0.00002 0.00000 -0.00069 -0.00069 2.07437 A18 2.08789 -0.00001 0.00000 0.00060 0.00060 2.08849 A19 2.04962 -0.00005 0.00000 0.00049 0.00049 2.05011 A20 2.12483 0.00012 0.00000 -0.00079 -0.00079 2.12405 A21 2.04990 -0.00009 0.00000 0.00008 0.00008 2.04998 A22 2.07639 -0.00001 0.00000 -0.00069 -0.00069 2.07571 A23 2.08678 -0.00003 0.00000 0.00030 0.00030 2.08708 A24 2.00179 0.00001 0.00000 0.00006 0.00006 2.00185 A25 1.59560 0.00001 0.00000 0.00022 0.00022 1.59582 A26 1.76210 0.00004 0.00000 0.00019 0.00019 1.76229 A27 1.80311 -0.00001 0.00000 0.00001 0.00000 1.80312 A28 1.80442 -0.00001 0.00000 0.00006 0.00006 1.80448 A29 1.59342 -0.00001 0.00000 0.00016 0.00016 1.59358 A30 1.76426 0.00008 0.00000 0.00038 0.00038 1.76464 D1 2.92089 -0.00004 0.00000 -0.00081 -0.00081 2.92007 D2 -0.59267 -0.00009 0.00000 -0.00133 -0.00133 -0.59400 D3 0.30774 0.00000 0.00000 -0.00043 -0.00043 0.30730 D4 3.07736 -0.00005 0.00000 -0.00095 -0.00095 3.07641 D5 0.60030 0.00008 0.00000 0.00195 0.00195 0.60225 D6 -3.07134 -0.00002 0.00000 0.00122 0.00122 -3.07012 D7 -1.13043 0.00009 0.00000 0.00196 0.00196 -1.12847 D8 -2.91330 0.00003 0.00000 0.00151 0.00151 -2.91179 D9 -0.30175 -0.00006 0.00000 0.00077 0.00077 -0.30098 D10 1.63916 0.00005 0.00000 0.00152 0.00152 1.64068 D11 2.09220 -0.00002 0.00000 -0.00308 -0.00308 2.08912 D12 -2.17496 -0.00002 0.00000 -0.00303 -0.00303 -2.17799 D13 -0.00527 -0.00001 0.00000 -0.00245 -0.00245 -0.00772 D14 -0.00408 -0.00001 0.00000 -0.00349 -0.00349 -0.00757 D15 2.01194 0.00000 0.00000 -0.00344 -0.00344 2.00850 D16 -2.10156 0.00001 0.00000 -0.00286 -0.00286 -2.10442 D17 -2.01986 -0.00002 0.00000 -0.00354 -0.00354 -2.02339 D18 -0.00383 -0.00002 0.00000 -0.00349 -0.00349 -0.00732 D19 2.16585 -0.00001 0.00000 -0.00291 -0.00291 2.16295 D20 -1.63794 0.00004 0.00000 0.00233 0.00233 -1.63561 D21 1.13254 -0.00003 0.00000 0.00170 0.00170 1.13424 D22 2.91348 0.00002 0.00000 0.00219 0.00219 2.91567 D23 -0.59922 -0.00004 0.00000 0.00156 0.00156 -0.59767 D24 0.30163 0.00010 0.00000 0.00243 0.00243 0.30406 D25 3.07212 0.00003 0.00000 0.00180 0.00180 3.07391 D26 0.60502 0.00000 0.00000 -0.00066 -0.00066 0.60436 D27 -3.06617 -0.00004 0.00000 -0.00132 -0.00132 -3.06749 D28 -2.90774 -0.00005 0.00000 -0.00121 -0.00121 -2.90895 D29 -0.29574 -0.00010 0.00000 -0.00187 -0.00187 -0.29762 D30 -1.63187 -0.00004 0.00000 -0.00039 -0.00039 -1.63226 D31 1.13776 -0.00009 0.00000 -0.00091 -0.00091 1.13685 D32 2.08415 0.00006 0.00000 0.00099 0.00099 2.08513 D33 -0.01414 0.00007 0.00000 0.00164 0.00164 -0.01250 D34 -2.02971 0.00006 0.00000 0.00150 0.00150 -2.02821 D35 -2.18291 0.00007 0.00000 0.00099 0.00099 -2.18193 D36 2.00199 0.00008 0.00000 0.00165 0.00165 2.00363 D37 -0.01359 0.00006 0.00000 0.00151 0.00151 -0.01208 D38 -0.01086 0.00006 0.00000 0.00042 0.00042 -0.01045 D39 -2.10915 0.00007 0.00000 0.00107 0.00107 -2.10808 D40 2.15846 0.00006 0.00000 0.00093 0.00093 2.15940 D41 -1.12475 0.00003 0.00000 -0.00066 -0.00066 -1.12542 D42 1.64567 -0.00003 0.00000 -0.00121 -0.00121 1.64446 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-1.404279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974338 3.716590 -1.738349 2 1 0 0.221293 3.961363 -1.012374 3 1 0 1.095700 4.441666 -2.521150 4 6 0 1.250939 2.386424 -1.987404 5 1 0 1.847041 2.156438 -2.853621 6 6 0 1.181464 1.433353 -0.989730 7 1 0 0.436063 1.538335 -0.223393 8 1 0 1.466648 0.420067 -1.202447 9 6 0 2.730410 2.020047 0.364962 10 1 0 2.022092 2.147257 1.162550 11 1 0 3.308690 1.116701 0.418162 12 6 0 3.269333 3.142490 -0.233288 13 1 0 4.123562 3.002283 -0.873075 14 6 0 2.535693 4.301675 -0.395317 15 1 0 1.819589 4.572980 0.358014 16 1 0 2.964920 5.130947 -0.925801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.073890 1.808780 0.000000 4 C 1.381260 2.119266 2.129085 0.000000 5 H 2.107016 3.048115 2.428439 1.076365 0.000000 6 C 2.411743 2.704307 3.376766 1.381493 2.107115 7 H 2.707329 2.557281 3.760870 2.120144 3.048115 8 H 3.375889 3.758699 4.248510 2.128202 2.426119 9 C 3.222726 3.458530 4.106842 2.802979 3.340392 10 H 3.460609 3.356211 4.437585 3.251782 4.019994 11 H 4.105991 4.435150 4.959059 3.410759 3.731224 12 C 2.803891 3.250858 3.412748 2.778934 3.140280 13 H 3.343135 4.020814 3.735763 3.142129 3.133778 14 C 2.141002 2.419301 2.571448 2.802414 3.334598 15 H 2.417146 2.192394 2.971674 3.256590 4.019332 16 H 2.573530 2.983775 2.552299 3.405457 3.716698 6 7 8 9 10 6 C 0.000000 7 H 1.074204 0.000000 8 H 1.073931 1.808639 0.000000 9 C 2.139774 2.417072 2.571731 0.000000 10 H 2.418393 2.192513 2.980757 1.074264 0.000000 11 H 2.570509 2.973441 2.550448 1.073905 1.808727 12 C 2.802241 3.255892 3.405955 1.381383 2.120015 13 H 3.336329 4.020309 3.719612 2.106750 3.048116 14 C 3.227155 3.474774 4.106238 2.412833 2.707813 15 H 3.475755 3.385447 4.450426 2.710556 2.563673 16 H 4.105728 4.449198 4.951135 3.376206 3.761986 11 12 13 14 15 11 H 0.000000 12 C 2.128323 0.000000 13 H 2.426258 1.076426 0.000000 14 C 3.376882 1.381373 2.106657 0.000000 15 H 3.763895 2.120778 3.048108 1.074206 0.000000 16 H 4.247186 2.127488 2.424138 1.073938 1.808671 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 -1.064956 1.209484 0.182775 2 1 0 -1.087341 1.276873 1.254684 3 1 0 -1.268515 2.131223 -0.329282 4 6 0 -1.389127 0.007292 -0.415160 5 1 0 -1.564864 0.011772 -1.477073 6 6 0 -1.075835 -1.202219 0.174293 7 1 0 -1.105988 -1.280322 1.245229 8 1 0 -1.283156 -2.117219 -0.348317 9 6 0 1.063908 -1.210000 0.182760 10 1 0 1.086505 -1.280185 1.254491 11 1 0 1.267203 -2.130514 -0.331631 12 6 0 1.389768 -0.007302 -0.413520 13 1 0 1.568824 -0.011882 -1.474940 14 6 0 1.076019 1.202787 0.174219 15 1 0 1.105021 1.283403 1.245003 16 1 0 1.283654 2.116599 -0.350355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357563 3.7585241 2.3806819 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 228.8409906949 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) = -231.602798413 A.U. after 8 cycles Convg = 0.8728D-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 0.000061444 -0.000097089 -0.000113727 2 1 -0.000037667 0.000058028 -0.000060406 3 1 0.000061903 -0.000053116 -0.000039769 4 6 -0.000240653 0.000179503 -0.000013496 5 1 -0.000039246 0.000025734 0.000004230 6 6 0.000261150 -0.000101764 0.000172064 7 1 -0.000029207 -0.000006271 -0.000010846 8 1 -0.000073640 -0.000017601 -0.000026133 9 6 -0.000079010 -0.000151167 -0.000118442 10 1 0.000033892 0.000000239 0.000021289 11 1 0.000042250 0.000014167 0.000043270 12 6 0.000090473 0.000185098 0.000137806 13 1 -0.000105854 -0.000050472 -0.000046273 14 6 0.000092139 0.000013886 -0.000029271 15 1 -0.000022692 -0.000071608 -0.000002774 16 1 -0.000015281 0.000072433 0.000082478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261150 RMS 0.000091778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170445 RMS 0.000045723 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 8 9 10 11 12 13 14 28 29 30 31 32 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 --- -0.05559 0.00796 0.01084 0.01681 0.02023 Eigenvalues --- 0.02361 0.04140 0.04197 0.05132 0.06040 Eigenvalues --- 0.06394 0.06491 0.06693 0.06853 0.07145 Eigenvalues --- 0.07753 0.07905 0.08093 0.08302 0.08688 Eigenvalues --- 0.09588 0.10169 0.12529 0.14959 0.14991 Eigenvalues --- 0.15897 0.19476 0.26294 0.34428 0.34436 Eigenvalues --- 0.34437 0.34439 0.34451 0.34484 0.34525 Eigenvalues --- 0.34599 0.34657 0.37332 0.38529 0.39439 Eigenvalues --- 0.40813 0.464301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.55876 -0.53608 -0.18274 -0.17501 0.14064 R5 D29 R3 A13 R11 1 -0.12394 -0.12218 0.11922 -0.11915 -0.11811 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00545 -0.00009 -0.05559 2 R2 0.00409 0.00331 -0.00005 0.00796 3 R3 0.05302 0.11922 0.00009 0.01084 4 R4 -0.00001 -0.00474 0.00001 0.01681 5 R5 -0.05315 -0.12394 -0.00003 0.02023 6 R6 -0.00302 -0.00726 -0.00009 0.02361 7 R7 -0.00410 -0.00161 -0.00001 0.04140 8 R8 0.58281 0.55876 -0.00004 0.04197 9 R9 -0.00302 -0.00419 0.00000 0.05132 10 R10 -0.00410 -0.00175 -0.00002 0.06040 11 R11 -0.05315 -0.11811 -0.00001 0.06394 12 R12 -0.00001 -0.00195 -0.00002 0.06491 13 R13 0.05322 0.10612 0.00000 0.06693 14 R14 0.00300 0.00268 -0.00002 0.06853 15 R15 0.00409 0.00236 0.00003 0.07145 16 R16 -0.58304 -0.53608 0.00003 0.07753 17 A1 -0.02085 -0.02013 0.00002 0.07905 18 A2 -0.01429 -0.03974 0.00001 0.08093 19 A3 -0.04441 -0.04043 0.00001 0.08302 20 A4 -0.00707 -0.00807 0.00000 0.08688 21 A5 0.00052 0.00891 -0.00001 0.09588 22 A6 0.00653 -0.00313 -0.00004 0.10169 23 A7 0.01467 0.03541 0.00019 0.12529 24 A8 0.04430 0.03526 0.00001 0.14959 25 A9 -0.10979 -0.09204 -0.00002 0.14991 26 A10 0.02090 0.02304 -0.00002 0.15897 27 A11 -0.00045 -0.10479 0.00001 0.19476 28 A12 -0.04292 0.01265 0.00019 0.26294 29 A13 -0.00020 -0.11915 0.00000 0.34428 30 A14 -0.04308 0.04504 0.00000 0.34436 31 A15 -0.10992 -0.09740 0.00000 0.34437 32 A16 0.02088 0.01681 0.00000 0.34439 33 A17 0.01433 0.04824 -0.00001 0.34451 34 A18 0.04456 0.02237 -0.00001 0.34484 35 A19 0.00702 -0.01404 0.00000 0.34525 36 A20 -0.00054 0.02803 0.00001 0.34599 37 A21 -0.00650 -0.02058 0.00001 0.34657 38 A22 -0.01451 -0.03236 -0.00010 0.37332 39 A23 -0.04443 -0.04318 -0.00003 0.38529 40 A24 -0.02085 -0.02168 0.00020 0.39439 41 A25 0.00025 0.11587 -0.00012 0.40813 42 A26 0.04290 -0.03475 0.00008 0.46430 43 A27 0.10996 0.11667 0.000001000.00000 44 A28 0.11003 0.08243 0.000001000.00000 45 A29 0.00012 0.10650 0.000001000.00000 46 A30 0.04302 0.00359 0.000001000.00000 47 D1 -0.00696 -0.17501 0.000001000.00000 48 D2 -0.00570 -0.18274 0.000001000.00000 49 D3 0.16384 0.03861 0.000001000.00000 50 D4 0.16510 0.03088 0.000001000.00000 51 D5 -0.00536 -0.10752 0.000001000.00000 52 D6 0.16536 0.09240 0.000001000.00000 53 D7 0.05584 0.06025 0.000001000.00000 54 D8 -0.00686 -0.11626 0.000001000.00000 55 D9 0.16386 0.08366 0.000001000.00000 56 D10 0.05434 0.05151 0.000001000.00000 57 D11 -0.00306 0.03882 0.000001000.00000 58 D12 0.01312 0.03444 0.000001000.00000 59 D13 0.00044 0.03932 0.000001000.00000 60 D14 0.00000 0.04752 0.000001000.00000 61 D15 0.01618 0.04313 0.000001000.00000 62 D16 0.00350 0.04801 0.000001000.00000 63 D17 -0.01621 0.04626 0.000001000.00000 64 D18 -0.00003 0.04187 0.000001000.00000 65 D19 -0.01271 0.04675 0.000001000.00000 66 D20 -0.05414 -0.04318 0.000001000.00000 67 D21 -0.05552 -0.06785 0.000001000.00000 68 D22 0.00697 0.14064 0.000001000.00000 69 D23 0.00558 0.11596 0.000001000.00000 70 D24 -0.16382 -0.04490 0.000001000.00000 71 D25 -0.16520 -0.06957 0.000001000.00000 72 D26 0.00569 0.10818 0.000001000.00000 73 D27 -0.16506 -0.09883 0.000001000.00000 74 D28 0.00705 0.08483 0.000001000.00000 75 D29 -0.16370 -0.12218 0.000001000.00000 76 D30 0.05406 0.01894 0.000001000.00000 77 D31 0.05532 0.01120 0.000001000.00000 78 D32 0.00308 0.04103 0.000001000.00000 79 D33 0.00002 0.03040 0.000001000.00000 80 D34 0.01627 0.02790 0.000001000.00000 81 D35 -0.01309 0.04248 0.000001000.00000 82 D36 -0.01616 0.03185 0.000001000.00000 83 D37 0.00010 0.02935 0.000001000.00000 84 D38 -0.00036 0.02969 0.000001000.00000 85 D39 -0.00342 0.01906 0.000001000.00000 86 D40 0.01284 0.01655 0.000001000.00000 87 D41 -0.05546 -0.05708 0.000001000.00000 88 D42 -0.05410 -0.08043 0.000001000.00000 RFO step: Lambda0=1.622467755D-07 Lambda=-2.24289222D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112470 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R2 2.02936 0.00000 0.00000 0.00002 0.00002 2.02938 R3 2.61020 -0.00012 0.00000 0.00009 0.00009 2.61029 R4 2.03404 -0.00003 0.00000 0.00008 0.00008 2.03412 R5 2.61064 0.00017 0.00000 0.00025 0.00025 2.61090 R6 2.02995 0.00001 0.00000 0.00004 0.00004 2.03000 R7 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R8 4.04359 -0.00002 0.00000 0.00007 0.00007 4.04366 R9 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R10 2.02939 0.00001 0.00000 0.00002 0.00002 2.02940 R11 2.61044 0.00008 0.00000 0.00002 0.00002 2.61046 R12 2.03415 -0.00005 0.00000 -0.00003 -0.00003 2.03412 R13 2.61042 0.00000 0.00000 0.00036 0.00036 2.61078 R14 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 R15 2.02945 0.00001 0.00000 0.00001 0.00001 2.02946 R16 4.04591 0.00011 0.00000 -0.00049 -0.00049 4.04542 A1 2.00203 0.00000 0.00000 -0.00010 -0.00010 2.00193 A2 2.07333 0.00000 0.00000 0.00059 0.00059 2.07392 A3 2.08995 -0.00002 0.00000 -0.00076 -0.00076 2.08919 A4 2.05079 -0.00008 0.00000 -0.00056 -0.00056 2.05023 A5 2.12243 0.00013 0.00000 0.00084 0.00084 2.12327 A6 2.05062 -0.00005 0.00000 -0.00036 -0.00036 2.05026 A7 2.07450 0.00000 0.00000 0.00056 0.00056 2.07506 A8 2.08809 -0.00002 0.00000 -0.00053 -0.00053 2.08756 A9 1.80457 -0.00001 0.00000 0.00007 0.00007 1.80464 A10 2.00180 -0.00001 0.00000 -0.00013 -0.00013 2.00167 A11 1.59466 0.00000 0.00000 -0.00017 -0.00017 1.59449 A12 1.76387 0.00006 0.00000 0.00034 0.00034 1.76421 A13 1.59602 0.00001 0.00000 -0.00001 -0.00001 1.59601 A14 1.76249 0.00005 0.00000 0.00013 0.00013 1.76263 A15 1.80392 0.00000 0.00000 0.00004 0.00004 1.80395 A16 2.00191 -0.00001 0.00000 -0.00003 -0.00003 2.00188 A17 2.07437 -0.00001 0.00000 -0.00059 -0.00059 2.07377 A18 2.08849 -0.00001 0.00000 0.00051 0.00051 2.08899 A19 2.05011 -0.00008 0.00000 0.00014 0.00014 2.05025 A20 2.12405 0.00012 0.00000 -0.00070 -0.00070 2.12335 A21 2.04998 -0.00005 0.00000 0.00040 0.00040 2.05037 A22 2.07571 0.00000 0.00000 -0.00062 -0.00062 2.07509 A23 2.08708 0.00000 0.00000 0.00063 0.00063 2.08770 A24 2.00185 -0.00001 0.00000 -0.00013 -0.00013 2.00172 A25 1.59582 -0.00002 0.00000 -0.00009 -0.00009 1.59573 A26 1.76229 0.00004 0.00000 0.00041 0.00041 1.76271 A27 1.80312 0.00000 0.00000 0.00028 0.00028 1.80339 A28 1.80448 -0.00003 0.00000 0.00005 0.00005 1.80453 A29 1.59358 -0.00001 0.00000 0.00023 0.00023 1.59381 A30 1.76464 0.00004 0.00000 -0.00012 -0.00012 1.76451 D1 2.92007 -0.00004 0.00000 -0.00178 -0.00178 2.91830 D2 -0.59400 -0.00007 0.00000 -0.00210 -0.00210 -0.59610 D3 0.30730 -0.00001 0.00000 -0.00119 -0.00119 0.30611 D4 3.07641 -0.00004 0.00000 -0.00150 -0.00150 3.07490 D5 0.60225 0.00004 0.00000 0.00092 0.00092 0.60317 D6 -3.07012 -0.00002 0.00000 0.00068 0.00068 -3.06944 D7 -1.12847 0.00004 0.00000 0.00090 0.00090 -1.12757 D8 -2.91179 0.00001 0.00000 0.00056 0.00056 -2.91123 D9 -0.30098 -0.00006 0.00000 0.00032 0.00032 -0.30066 D10 1.64068 0.00001 0.00000 0.00054 0.00054 1.64122 D11 2.08912 0.00000 0.00000 -0.00081 -0.00081 2.08831 D12 -2.17799 0.00000 0.00000 -0.00082 -0.00083 -2.17881 D13 -0.00772 0.00001 0.00000 -0.00020 -0.00020 -0.00792 D14 -0.00757 0.00000 0.00000 -0.00136 -0.00136 -0.00893 D15 2.00850 0.00000 0.00000 -0.00137 -0.00137 2.00713 D16 -2.10442 0.00001 0.00000 -0.00074 -0.00074 -2.10516 D17 -2.02339 0.00000 0.00000 -0.00123 -0.00123 -2.02462 D18 -0.00732 0.00001 0.00000 -0.00124 -0.00124 -0.00856 D19 2.16295 0.00002 0.00000 -0.00061 -0.00061 2.16233 D20 -1.63561 -0.00001 0.00000 0.00073 0.00073 -1.63488 D21 1.13424 -0.00005 0.00000 0.00033 0.00033 1.13457 D22 2.91567 -0.00001 0.00000 0.00091 0.00091 2.91658 D23 -0.59767 -0.00005 0.00000 0.00052 0.00052 -0.59715 D24 0.30406 0.00005 0.00000 0.00116 0.00116 0.30523 D25 3.07391 0.00001 0.00000 0.00076 0.00076 3.07468 D26 0.60436 -0.00001 0.00000 -0.00129 -0.00129 0.60308 D27 -3.06749 -0.00001 0.00000 -0.00157 -0.00157 -3.06906 D28 -2.90895 -0.00006 0.00000 -0.00173 -0.00173 -2.91068 D29 -0.29762 -0.00006 0.00000 -0.00201 -0.00201 -0.29963 D30 -1.63226 -0.00005 0.00000 -0.00153 -0.00153 -1.63379 D31 1.13685 -0.00008 0.00000 -0.00185 -0.00185 1.13500 D32 2.08513 0.00004 0.00000 0.00282 0.00282 2.08795 D33 -0.01250 0.00004 0.00000 0.00339 0.00339 -0.00911 D34 -2.02821 0.00005 0.00000 0.00348 0.00348 -2.02473 D35 -2.18193 0.00004 0.00000 0.00275 0.00275 -2.17918 D36 2.00363 0.00004 0.00000 0.00332 0.00332 2.00695 D37 -0.01208 0.00005 0.00000 0.00341 0.00341 -0.00867 D38 -0.01045 0.00004 0.00000 0.00219 0.00219 -0.00826 D39 -2.10808 0.00004 0.00000 0.00276 0.00276 -2.10532 D40 2.15940 0.00004 0.00000 0.00285 0.00285 2.16225 D41 -1.12542 0.00002 0.00000 -0.00138 -0.00138 -1.12680 D42 1.64446 -0.00003 0.00000 -0.00183 -0.00183 1.64262 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003946 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-1.040477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974874 3.716998 -1.738812 2 1 0 0.221396 3.963451 -1.013854 3 1 0 1.097588 4.440997 -2.522413 4 6 0 1.250335 2.386402 -1.987095 5 1 0 1.845790 2.155932 -2.853680 6 6 0 1.181425 1.433242 -0.989282 7 1 0 0.436510 1.537610 -0.222357 8 1 0 1.466587 0.420094 -1.202706 9 6 0 2.730872 2.020059 0.364844 10 1 0 2.022744 2.147993 1.162470 11 1 0 3.308880 1.116558 0.418546 12 6 0 3.269651 3.142442 -0.233676 13 1 0 4.123238 3.002213 -0.874285 14 6 0 2.535263 4.301506 -0.394818 15 1 0 1.818947 4.571133 0.358939 16 1 0 2.963673 5.131986 -0.924081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.073902 1.808733 0.000000 4 C 1.381307 2.119669 2.128675 0.000000 5 H 2.106740 3.048072 2.427153 1.076407 0.000000 6 C 2.412468 2.706329 3.376998 1.381628 2.107046 7 H 2.709096 2.560751 3.762571 2.120627 3.048320 8 H 3.376206 3.760524 4.247993 2.128003 2.425415 9 C 3.223119 3.460499 4.106679 2.803179 3.340768 10 H 3.460815 3.358143 4.437583 3.251648 4.020055 11 H 4.106587 4.437243 4.958926 3.411336 3.732076 12 C 2.803845 3.251860 3.412099 2.779156 3.140861 13 H 3.342232 4.020923 3.733762 3.141836 3.133842 14 C 2.140743 2.418981 2.571581 2.802500 3.335396 15 H 2.417139 2.192260 2.973126 3.255801 4.019308 16 H 2.573188 2.982216 2.552332 3.406428 3.718859 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.073934 1.808587 0.000000 9 C 2.139813 2.416952 2.572065 0.000000 10 H 2.418414 2.192362 2.981444 1.074254 0.000000 11 H 2.570668 2.972970 2.550992 1.073914 1.808709 12 C 2.802320 3.256117 3.406059 1.381395 2.119653 13 H 3.336039 4.020203 3.719273 2.106834 3.047973 14 C 3.226950 3.474713 4.106107 2.412541 2.706555 15 H 3.474262 3.383976 4.449047 2.709174 2.561016 16 H 4.106260 4.449551 4.951850 3.376332 3.760752 11 12 13 14 15 11 H 0.000000 12 C 2.128647 0.000000 13 H 2.426991 1.076409 0.000000 14 C 3.376972 1.381565 2.107063 0.000000 15 H 3.762651 2.120588 3.048296 1.074224 0.000000 16 H 4.247997 2.128043 2.425490 1.073941 1.808617 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 -1.065912 1.208972 0.182207 2 1 0 -1.088773 1.278302 1.253982 3 1 0 -1.270198 2.129629 -0.331527 4 6 0 -1.389455 0.005915 -0.414435 5 1 0 -1.566110 0.009927 -1.476240 6 6 0 -1.074507 -1.203469 0.174710 7 1 0 -1.103952 -1.282390 1.245630 8 1 0 -1.281427 -2.118316 -0.348333 9 6 0 1.065286 -1.208981 0.182297 10 1 0 1.088390 -1.278471 1.254052 11 1 0 1.269486 -2.129590 -0.331580 12 6 0 1.389676 -0.005943 -0.414129 13 1 0 1.567667 -0.010077 -1.475712 14 6 0 1.074811 1.203530 0.174733 15 1 0 1.103467 1.282486 1.245668 16 1 0 1.282055 2.118355 -0.348234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351872 3.7584982 2.3804657 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 228.8325910079 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) = -231.602799853 A.U. after 10 cycles Convg = 0.3687D-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 0.000043095 -0.000091753 -0.000083532 2 1 -0.000021257 0.000026108 -0.000038249 3 1 0.000031970 -0.000027947 -0.000026050 4 6 -0.000178972 0.000062454 0.000049124 5 1 -0.000023030 0.000013824 0.000039392 6 6 0.000199789 -0.000002269 0.000044607 7 1 -0.000018010 0.000036299 -0.000035100 8 1 -0.000072206 -0.000028216 -0.000004512 9 6 -0.000066968 -0.000097022 -0.000104025 10 1 0.000027941 -0.000032945 0.000039500 11 1 0.000044013 0.000028332 -0.000002033 12 6 -0.000032779 0.000244586 0.000113780 13 1 -0.000072220 -0.000005800 -0.000015154 14 6 0.000131094 -0.000106460 -0.000029673 15 1 0.000001460 -0.000046392 0.000002390 16 1 0.000006081 0.000027201 0.000049538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244586 RMS 0.000073423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161238 RMS 0.000036610 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 8 9 10 11 12 13 14 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 --- -0.05675 0.00447 0.00980 0.01685 0.01986 Eigenvalues --- 0.02210 0.04137 0.04175 0.05132 0.06022 Eigenvalues --- 0.06391 0.06483 0.06693 0.06879 0.07132 Eigenvalues --- 0.07747 0.07911 0.08093 0.08309 0.08686 Eigenvalues --- 0.09589 0.10171 0.11974 0.14957 0.15000 Eigenvalues --- 0.15900 0.19476 0.25799 0.34428 0.34436 Eigenvalues --- 0.34437 0.34439 0.34452 0.34485 0.34526 Eigenvalues --- 0.34599 0.34657 0.37090 0.38520 0.39200 Eigenvalues --- 0.40845 0.464221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.56313 -0.54267 -0.17249 -0.15824 0.14774 D26 R5 R11 R3 A13 1 0.12725 -0.12694 -0.12059 0.12035 -0.12001 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00300 0.00570 -0.00008 -0.05675 2 R2 0.00409 0.00322 0.00010 0.00447 3 R3 0.05307 0.12035 -0.00001 0.00980 4 R4 0.00000 -0.00535 -0.00001 0.01685 5 R5 -0.05318 -0.12694 -0.00002 0.01986 6 R6 -0.00302 -0.00754 -0.00004 0.02210 7 R7 -0.00410 -0.00165 0.00002 0.04137 8 R8 0.58285 0.56313 -0.00002 0.04175 9 R9 -0.00302 -0.00405 0.00000 0.05132 10 R10 -0.00410 -0.00183 -0.00002 0.06022 11 R11 -0.05310 -0.12059 -0.00001 0.06391 12 R12 0.00000 -0.00191 -0.00001 0.06483 13 R13 0.05317 0.10629 0.00000 0.06693 14 R14 0.00300 0.00258 0.00000 0.06879 15 R15 0.00409 0.00243 0.00001 0.07132 16 R16 -0.58303 -0.54267 0.00001 0.07747 17 A1 -0.02087 -0.02027 0.00001 0.07911 18 A2 -0.01431 -0.04487 0.00000 0.08093 19 A3 -0.04448 -0.03627 0.00000 0.08309 20 A4 -0.00701 -0.00700 0.00000 0.08686 21 A5 0.00046 0.00508 -0.00001 0.09589 22 A6 0.00654 -0.00259 -0.00003 0.10171 23 A7 0.01463 0.03308 0.00013 0.11974 24 A8 0.04438 0.03752 0.00000 0.14957 25 A9 -0.10985 -0.09140 -0.00002 0.15000 26 A10 0.02090 0.02326 0.00000 0.15900 27 A11 -0.00034 -0.10653 0.00002 0.19476 28 A12 -0.04299 0.01320 0.00015 0.25799 29 A13 -0.00027 -0.12001 0.00001 0.34428 30 A14 -0.04302 0.04586 0.00000 0.34436 31 A15 -0.10989 -0.09815 0.00000 0.34437 32 A16 0.02090 0.01665 0.00000 0.34439 33 A17 0.01437 0.05165 0.00000 0.34452 34 A18 0.04453 0.01969 0.00001 0.34485 35 A19 0.00700 -0.01775 -0.00001 0.34526 36 A20 -0.00047 0.03427 0.00000 0.34599 37 A21 -0.00654 -0.02520 -0.00001 0.34657 38 A22 -0.01454 -0.02794 -0.00011 0.37090 39 A23 -0.04442 -0.04928 -0.00004 0.38520 40 A24 -0.02087 -0.02209 0.00016 0.39200 41 A25 0.00018 0.11945 0.00004 0.40845 42 A26 0.04298 -0.03763 -0.00011 0.46422 43 A27 0.10998 0.11749 0.000001000.00000 44 A28 0.10997 0.08508 0.000001000.00000 45 A29 0.00022 0.10511 0.000001000.00000 46 A30 0.04297 0.00677 0.000001000.00000 47 D1 -0.00699 -0.15824 0.000001000.00000 48 D2 -0.00571 -0.17249 0.000001000.00000 49 D3 0.16379 0.05744 0.000001000.00000 50 D4 0.16507 0.04319 0.000001000.00000 51 D5 -0.00545 -0.10440 0.000001000.00000 52 D6 0.16528 0.09583 0.000001000.00000 53 D7 0.05575 0.06594 0.000001000.00000 54 D8 -0.00692 -0.11954 0.000001000.00000 55 D9 0.16380 0.08068 0.000001000.00000 56 D10 0.05427 0.05079 0.000001000.00000 57 D11 -0.00309 0.03036 0.000001000.00000 58 D12 0.01309 0.02571 0.000001000.00000 59 D13 0.00035 0.02766 0.000001000.00000 60 D14 -0.00001 0.04189 0.000001000.00000 61 D15 0.01617 0.03724 0.000001000.00000 62 D16 0.00344 0.03919 0.000001000.00000 63 D17 -0.01623 0.04076 0.000001000.00000 64 D18 -0.00005 0.03611 0.000001000.00000 65 D19 -0.01278 0.03806 0.000001000.00000 66 D20 -0.05414 -0.03629 0.000001000.00000 67 D21 -0.05552 -0.06831 0.000001000.00000 68 D22 0.00693 0.14774 0.000001000.00000 69 D23 0.00555 0.11572 0.000001000.00000 70 D24 -0.16383 -0.03884 0.000001000.00000 71 D25 -0.16521 -0.07086 0.000001000.00000 72 D26 0.00563 0.12725 0.000001000.00000 73 D27 -0.16511 -0.08403 0.000001000.00000 74 D28 0.00700 0.09674 0.000001000.00000 75 D29 -0.16374 -0.11453 0.000001000.00000 76 D30 0.05404 0.03889 0.000001000.00000 77 D31 0.05532 0.02464 0.000001000.00000 78 D32 0.00307 0.01060 0.000001000.00000 79 D33 0.00001 -0.00470 0.000001000.00000 80 D34 0.01626 -0.00684 0.000001000.00000 81 D35 -0.01312 0.01241 0.000001000.00000 82 D36 -0.01618 -0.00288 0.000001000.00000 83 D37 0.00007 -0.00502 0.000001000.00000 84 D38 -0.00036 0.00335 0.000001000.00000 85 D39 -0.00342 -0.01194 0.000001000.00000 86 D40 0.01283 -0.01408 0.000001000.00000 87 D41 -0.05550 -0.03931 0.000001000.00000 88 D42 -0.05413 -0.06981 0.000001000.00000 RFO step: Lambda0=1.099533082D-07 Lambda=-2.76716927D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282935 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00004 -0.00004 2.03002 R2 2.02938 0.00000 0.00000 0.00004 0.00004 2.02942 R3 2.61029 -0.00011 0.00000 0.00008 0.00008 2.61037 R4 2.03412 -0.00005 0.00000 -0.00001 -0.00001 2.03410 R5 2.61090 -0.00001 0.00000 -0.00024 -0.00024 2.61066 R6 2.03000 -0.00001 0.00000 -0.00001 -0.00001 2.02999 R7 2.02944 0.00001 0.00000 0.00001 0.00001 2.02945 R8 4.04366 -0.00002 0.00000 0.00013 0.00013 4.04379 R9 2.03005 0.00001 0.00000 0.00000 0.00000 2.03005 R10 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R11 2.61046 0.00005 0.00000 0.00009 0.00009 2.61055 R12 2.03412 -0.00005 0.00000 -0.00005 -0.00005 2.03407 R13 2.61078 -0.00016 0.00000 -0.00030 -0.00030 2.61048 R14 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R15 2.02946 0.00000 0.00000 -0.00004 -0.00004 2.02942 R16 4.04542 0.00008 0.00000 0.00012 0.00012 4.04554 A1 2.00193 0.00000 0.00000 -0.00007 -0.00007 2.00186 A2 2.07392 0.00000 0.00000 0.00062 0.00062 2.07454 A3 2.08919 -0.00001 0.00000 -0.00073 -0.00073 2.08846 A4 2.05023 -0.00005 0.00000 -0.00014 -0.00014 2.05009 A5 2.12327 0.00009 0.00000 0.00048 0.00048 2.12375 A6 2.05026 -0.00005 0.00000 -0.00024 -0.00023 2.05003 A7 2.07506 -0.00001 0.00000 -0.00006 -0.00006 2.07500 A8 2.08756 -0.00001 0.00000 0.00007 0.00007 2.08762 A9 1.80464 -0.00001 0.00000 -0.00026 -0.00026 1.80438 A10 2.00167 0.00000 0.00000 0.00007 0.00007 2.00174 A11 1.59449 0.00000 0.00000 0.00038 0.00038 1.59487 A12 1.76421 0.00005 0.00000 -0.00025 -0.00024 1.76396 A13 1.59601 0.00001 0.00000 -0.00046 -0.00046 1.59555 A14 1.76263 0.00004 0.00000 0.00047 0.00047 1.76309 A15 1.80395 0.00000 0.00000 0.00019 0.00019 1.80414 A16 2.00188 0.00000 0.00000 -0.00005 -0.00005 2.00183 A17 2.07377 0.00000 0.00000 0.00001 0.00001 2.07378 A18 2.08899 -0.00001 0.00000 -0.00007 -0.00007 2.08892 A19 2.05025 -0.00004 0.00000 0.00037 0.00037 2.05062 A20 2.12335 0.00009 0.00000 -0.00046 -0.00046 2.12289 A21 2.05037 -0.00006 0.00000 0.00020 0.00020 2.05057 A22 2.07509 0.00000 0.00000 -0.00074 -0.00074 2.07435 A23 2.08770 -0.00001 0.00000 0.00071 0.00071 2.08841 A24 2.00172 0.00000 0.00000 0.00012 0.00012 2.00184 A25 1.59573 0.00000 0.00000 -0.00066 -0.00066 1.59507 A26 1.76271 0.00002 0.00000 0.00080 0.00081 1.76351 A27 1.80339 0.00000 0.00000 0.00024 0.00023 1.80363 A28 1.80453 -0.00001 0.00000 -0.00029 -0.00029 1.80424 A29 1.59381 -0.00001 0.00000 0.00061 0.00061 1.59441 A30 1.76451 0.00004 0.00000 -0.00052 -0.00052 1.76399 D1 2.91830 -0.00002 0.00000 -0.00246 -0.00246 2.91584 D2 -0.59610 -0.00004 0.00000 -0.00220 -0.00220 -0.59830 D3 0.30611 0.00000 0.00000 -0.00207 -0.00207 0.30404 D4 3.07490 -0.00003 0.00000 -0.00181 -0.00181 3.07309 D5 0.60317 0.00003 0.00000 -0.00123 -0.00123 0.60195 D6 -3.06944 -0.00002 0.00000 -0.00105 -0.00105 -3.07049 D7 -1.12757 0.00003 0.00000 -0.00151 -0.00151 -1.12907 D8 -2.91123 0.00001 0.00000 -0.00094 -0.00095 -2.91217 D9 -0.30066 -0.00005 0.00000 -0.00077 -0.00077 -0.30143 D10 1.64122 0.00001 0.00000 -0.00123 -0.00122 1.63999 D11 2.08831 0.00002 0.00000 0.00362 0.00362 2.09193 D12 -2.17881 0.00002 0.00000 0.00352 0.00352 -2.17529 D13 -0.00792 0.00002 0.00000 0.00371 0.00371 -0.00420 D14 -0.00893 0.00003 0.00000 0.00361 0.00361 -0.00532 D15 2.00713 0.00003 0.00000 0.00351 0.00351 2.01064 D16 -2.10516 0.00003 0.00000 0.00371 0.00371 -2.10145 D17 -2.02462 0.00002 0.00000 0.00348 0.00348 -2.02114 D18 -0.00856 0.00003 0.00000 0.00339 0.00339 -0.00517 D19 2.16233 0.00003 0.00000 0.00358 0.00358 2.16591 D20 -1.63488 0.00000 0.00000 -0.00171 -0.00171 -1.63660 D21 1.13457 -0.00004 0.00000 -0.00133 -0.00134 1.13323 D22 2.91658 -0.00001 0.00000 -0.00128 -0.00128 2.91530 D23 -0.59715 -0.00005 0.00000 -0.00090 -0.00090 -0.59805 D24 0.30523 0.00004 0.00000 -0.00103 -0.00103 0.30419 D25 3.07468 0.00000 0.00000 -0.00065 -0.00065 3.07402 D26 0.60308 0.00001 0.00000 -0.00250 -0.00250 0.60058 D27 -3.06906 -0.00001 0.00000 -0.00229 -0.00229 -3.07135 D28 -2.91068 -0.00002 0.00000 -0.00209 -0.00209 -2.91277 D29 -0.29963 -0.00004 0.00000 -0.00188 -0.00188 -0.30151 D30 -1.63379 -0.00002 0.00000 -0.00290 -0.00290 -1.63669 D31 1.13500 -0.00005 0.00000 -0.00263 -0.00264 1.13236 D32 2.08795 0.00002 0.00000 0.00563 0.00563 2.09358 D33 -0.00911 0.00002 0.00000 0.00627 0.00627 -0.00284 D34 -2.02473 0.00002 0.00000 0.00607 0.00607 -2.01866 D35 -2.17918 0.00003 0.00000 0.00551 0.00551 -2.17367 D36 2.00695 0.00003 0.00000 0.00614 0.00614 2.01309 D37 -0.00867 0.00002 0.00000 0.00595 0.00595 -0.00272 D38 -0.00826 0.00003 0.00000 0.00514 0.00514 -0.00312 D39 -2.10532 0.00003 0.00000 0.00578 0.00578 -2.09954 D40 2.16225 0.00003 0.00000 0.00558 0.00558 2.16783 D41 -1.12680 0.00003 0.00000 -0.00281 -0.00281 -1.12961 D42 1.64262 0.00000 0.00000 -0.00240 -0.00240 1.64023 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.007772 0.001800 NO RMS Displacement 0.002829 0.001200 NO Predicted change in Energy=-1.329426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976187 3.717208 -1.740639 2 1 0 0.221614 3.966342 -1.017769 3 1 0 1.101645 4.439467 -2.525438 4 6 0 1.250140 2.385848 -1.986721 5 1 0 1.845205 2.153395 -2.853035 6 6 0 1.180218 1.434030 -0.987875 7 1 0 0.436127 1.540754 -0.220481 8 1 0 1.463380 0.420105 -1.200288 9 6 0 2.732479 2.019477 0.363732 10 1 0 2.025673 2.146008 1.162756 11 1 0 3.311111 1.116259 0.415368 12 6 0 3.269759 3.142951 -0.234201 13 1 0 4.123034 3.004515 -0.875574 14 6 0 2.533844 4.301163 -0.393141 15 1 0 1.816583 4.567171 0.361012 16 1 0 2.960775 5.133924 -0.919968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.073921 1.808692 0.000000 4 C 1.381349 2.120070 2.128290 0.000000 5 H 2.106686 3.048118 2.426175 1.076400 0.000000 6 C 2.412713 2.707845 3.376822 1.381499 2.106779 7 H 2.709151 2.562258 3.762748 2.120472 3.048141 8 H 3.376422 3.761794 4.247605 2.127932 2.425213 9 C 3.224164 3.464573 4.106492 2.802888 3.339578 10 H 3.464072 3.364956 4.440332 3.252410 4.019850 11 H 4.106723 4.440929 4.957196 3.410203 3.729208 12 C 2.803498 3.253173 3.410489 2.779098 3.141157 13 H 3.340496 4.020747 3.729602 3.141801 3.134208 14 C 2.140806 2.418403 2.572356 2.802824 3.337396 15 H 2.417777 2.192250 2.976414 3.254363 4.019607 16 H 2.572776 2.979230 2.552679 3.408248 3.723546 6 7 8 9 10 6 C 0.000000 7 H 1.074222 0.000000 8 H 1.073938 1.808624 0.000000 9 C 2.139884 2.417377 2.571918 0.000000 10 H 2.418040 2.192335 2.979747 1.074254 0.000000 11 H 2.571143 2.974900 2.551291 1.073911 1.808680 12 C 2.802609 3.255256 3.407377 1.381444 2.119701 13 H 3.337544 4.020575 3.722684 2.107088 3.048072 14 C 3.225905 3.471324 4.106092 2.412136 2.706242 15 H 3.470019 3.376833 4.445286 2.707327 2.559012 16 H 4.106606 4.446797 4.953873 3.376357 3.760292 11 12 13 14 15 11 H 0.000000 12 C 2.128645 0.000000 13 H 2.427192 1.076384 0.000000 14 C 3.376603 1.381408 2.107027 0.000000 15 H 3.761032 2.120001 3.048074 1.074230 0.000000 16 H 4.248234 2.128314 2.426355 1.073922 1.808672 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 -1.068252 1.207696 0.180120 2 1 0 -1.092570 1.280258 1.251630 3 1 0 -1.273465 2.126484 -0.336622 4 6 0 -1.389555 0.002774 -0.414063 5 1 0 -1.566916 0.004550 -1.475749 6 6 0 -1.072107 -1.205012 0.176716 7 1 0 -1.099827 -1.281987 1.247818 8 1 0 -1.278418 -2.121111 -0.344381 9 6 0 1.067773 -1.207387 0.180272 10 1 0 1.092502 -1.278725 1.251869 11 1 0 1.272851 -2.126758 -0.335467 12 6 0 1.389538 -0.002784 -0.414527 13 1 0 1.567279 -0.004623 -1.476133 14 6 0 1.072550 1.204742 0.176817 15 1 0 1.099676 1.280274 1.248045 16 1 0 1.279201 2.121465 -0.343013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354617 3.7583797 2.3804729 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 228.8348502205 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) = -231.602801627 A.U. after 8 cycles Convg = 0.9877D-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 0.000037946 -0.000089592 -0.000090158 2 1 -0.000014872 -0.000007294 -0.000015971 3 1 0.000007377 -0.000003509 -0.000002983 4 6 -0.000185141 0.000104518 -0.000030664 5 1 0.000007217 0.000024243 0.000040849 6 6 0.000183088 -0.000047526 0.000081688 7 1 -0.000021506 0.000027115 -0.000022293 8 1 -0.000063705 -0.000022158 0.000004086 9 6 -0.000068966 -0.000111632 -0.000120410 10 1 0.000031791 -0.000028963 0.000031366 11 1 0.000043072 0.000022710 -0.000001342 12 6 -0.000001907 0.000175167 0.000167354 13 1 -0.000059224 -0.000018963 -0.000011851 14 6 0.000092559 -0.000034606 -0.000035371 15 1 -0.000006272 0.000005393 -0.000012084 16 1 0.000018543 0.000005097 0.000017785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185141 RMS 0.000068755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101265 RMS 0.000031502 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 8 9 10 11 12 13 14 28 29 30 31 32 33 34 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 --- -0.05997 0.00301 0.00998 0.01689 0.01958 Eigenvalues --- 0.02256 0.04143 0.04204 0.05132 0.06003 Eigenvalues --- 0.06394 0.06481 0.06694 0.06890 0.07132 Eigenvalues --- 0.07709 0.07911 0.08094 0.08308 0.08685 Eigenvalues --- 0.09590 0.10162 0.11363 0.14959 0.15006 Eigenvalues --- 0.15900 0.19476 0.25407 0.34428 0.34436 Eigenvalues --- 0.34437 0.34439 0.34453 0.34486 0.34526 Eigenvalues --- 0.34600 0.34655 0.36877 0.38519 0.39197 Eigenvalues --- 0.40869 0.464221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.55701 -0.55220 -0.16681 -0.15450 0.15018 D26 R5 R3 R11 A25 1 0.13205 -0.12810 0.12410 -0.12368 0.12262 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00587 -0.00009 -0.05997 2 R2 0.00409 0.00307 0.00005 0.00301 3 R3 0.05312 0.12410 0.00002 0.00998 4 R4 0.00000 -0.00451 0.00001 0.01689 5 R5 -0.05318 -0.12810 -0.00003 0.01958 6 R6 -0.00302 -0.00737 -0.00004 0.02256 7 R7 -0.00410 -0.00190 0.00001 0.04143 8 R8 0.58285 0.55701 -0.00002 0.04204 9 R9 -0.00302 -0.00440 0.00000 0.05132 10 R10 -0.00410 -0.00187 -0.00001 0.06003 11 R11 -0.05310 -0.12368 -0.00001 0.06394 12 R12 0.00000 -0.00093 -0.00001 0.06481 13 R13 0.05313 0.11185 0.00000 0.06694 14 R14 0.00301 0.00291 -0.00002 0.06890 15 R15 0.00409 0.00254 0.00001 0.07132 16 R16 -0.58302 -0.55220 0.00003 0.07709 17 A1 -0.02087 -0.02012 0.00002 0.07911 18 A2 -0.01436 -0.04548 0.00001 0.08094 19 A3 -0.04450 -0.03430 0.00001 0.08308 20 A4 -0.00688 -0.00427 -0.00001 0.08685 21 A5 0.00021 -0.00042 -0.00001 0.09590 22 A6 0.00665 0.00058 -0.00004 0.10162 23 A7 0.01454 0.03430 0.00013 0.11363 24 A8 0.04445 0.03787 0.00000 0.14959 25 A9 -0.10989 -0.09055 0.00001 0.15006 26 A10 0.02090 0.02305 0.00000 0.15900 27 A11 -0.00027 -0.10590 0.00001 0.19476 28 A12 -0.04303 0.00900 0.00015 0.25407 29 A13 -0.00034 -0.11748 0.00001 0.34428 30 A14 -0.04297 0.04106 0.00000 0.34436 31 A15 -0.10986 -0.09872 0.00000 0.34437 32 A16 0.02090 0.01721 0.00000 0.34439 33 A17 0.01445 0.05067 0.00000 0.34453 34 A18 0.04448 0.02161 0.00000 0.34486 35 A19 0.00689 -0.01580 0.00000 0.34526 36 A20 -0.00022 0.02966 0.00000 0.34600 37 A21 -0.00668 -0.02193 0.00000 0.34655 38 A22 -0.01450 -0.02739 -0.00010 0.36877 39 A23 -0.04443 -0.04893 -0.00003 0.38519 40 A24 -0.02088 -0.02231 0.00013 0.39197 41 A25 0.00015 0.12262 -0.00004 0.40869 42 A26 0.04301 -0.04298 -0.00001 0.46422 43 A27 0.11000 0.11654 0.000001000.00000 44 A28 0.10996 0.08649 0.000001000.00000 45 A29 0.00026 0.10488 0.000001000.00000 46 A30 0.04293 0.00427 0.000001000.00000 47 D1 -0.00701 -0.15450 0.000001000.00000 48 D2 -0.00571 -0.16681 0.000001000.00000 49 D3 0.16376 0.05785 0.000001000.00000 50 D4 0.16506 0.04554 0.000001000.00000 51 D5 -0.00550 -0.09997 0.000001000.00000 52 D6 0.16524 0.10306 0.000001000.00000 53 D7 0.05567 0.06870 0.000001000.00000 54 D8 -0.00694 -0.11327 0.000001000.00000 55 D9 0.16379 0.08975 0.000001000.00000 56 D10 0.05422 0.05540 0.000001000.00000 57 D11 -0.00320 0.01755 0.000001000.00000 58 D12 0.01300 0.01341 0.000001000.00000 59 D13 0.00014 0.01518 0.000001000.00000 60 D14 -0.00001 0.02750 0.000001000.00000 61 D15 0.01619 0.02336 0.000001000.00000 62 D16 0.00333 0.02513 0.000001000.00000 63 D17 -0.01622 0.02694 0.000001000.00000 64 D18 -0.00003 0.02280 0.000001000.00000 65 D19 -0.01289 0.02457 0.000001000.00000 66 D20 -0.05419 -0.03150 0.000001000.00000 67 D21 -0.05560 -0.06093 0.000001000.00000 68 D22 0.00691 0.15018 0.000001000.00000 69 D23 0.00550 0.12076 0.000001000.00000 70 D24 -0.16384 -0.03953 0.000001000.00000 71 D25 -0.16525 -0.06896 0.000001000.00000 72 D26 0.00562 0.13205 0.000001000.00000 73 D27 -0.16512 -0.07797 0.000001000.00000 74 D28 0.00697 0.10386 0.000001000.00000 75 D29 -0.16377 -0.10615 0.000001000.00000 76 D30 0.05406 0.04577 0.000001000.00000 77 D31 0.05536 0.03345 0.000001000.00000 78 D32 0.00315 -0.00247 0.000001000.00000 79 D33 0.00000 -0.01852 0.000001000.00000 80 D34 0.01623 -0.02005 0.000001000.00000 81 D35 -0.01306 -0.00034 0.000001000.00000 82 D36 -0.01621 -0.01638 0.000001000.00000 83 D37 0.00002 -0.01792 0.000001000.00000 84 D38 -0.00018 -0.00978 0.000001000.00000 85 D39 -0.00333 -0.02583 0.000001000.00000 86 D40 0.01290 -0.02736 0.000001000.00000 87 D41 -0.05547 -0.03513 0.000001000.00000 88 D42 -0.05412 -0.06331 0.000001000.00000 RFO step: Lambda0=1.333282588D-07 Lambda=-1.31764383D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208832 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.02942 0.00000 0.00000 0.00003 0.00003 2.02944 R3 2.61037 -0.00010 0.00000 0.00016 0.00016 2.61053 R4 2.03410 -0.00003 0.00000 -0.00002 -0.00002 2.03408 R5 2.61066 0.00007 0.00000 -0.00003 -0.00003 2.61062 R6 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R7 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R8 4.04379 -0.00002 0.00000 0.00035 0.00035 4.04415 R9 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.02940 0.00000 0.00000 0.00003 0.00003 2.02943 R11 2.61055 0.00005 0.00000 0.00005 0.00005 2.61060 R12 2.03407 -0.00004 0.00000 -0.00001 -0.00001 2.03406 R13 2.61048 -0.00006 0.00000 0.00009 0.00009 2.61057 R14 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R15 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 R16 4.04554 0.00008 0.00000 -0.00079 -0.00079 4.04475 A1 2.00186 0.00000 0.00000 -0.00013 -0.00013 2.00172 A2 2.07454 0.00000 0.00000 0.00001 0.00001 2.07455 A3 2.08846 0.00000 0.00000 -0.00031 -0.00031 2.08815 A4 2.05009 -0.00005 0.00000 -0.00011 -0.00011 2.04998 A5 2.12375 0.00009 0.00000 0.00002 0.00002 2.12376 A6 2.05003 -0.00005 0.00000 -0.00005 -0.00005 2.04998 A7 2.07500 -0.00001 0.00000 -0.00039 -0.00039 2.07461 A8 2.08762 -0.00001 0.00000 0.00040 0.00040 2.08802 A9 1.80438 -0.00001 0.00000 -0.00013 -0.00013 1.80425 A10 2.00174 0.00000 0.00000 -0.00003 -0.00003 2.00171 A11 1.59487 0.00001 0.00000 0.00028 0.00028 1.59514 A12 1.76396 0.00004 0.00000 -0.00012 -0.00012 1.76384 A13 1.59555 0.00000 0.00000 -0.00052 -0.00052 1.59503 A14 1.76309 0.00004 0.00000 0.00075 0.00075 1.76384 A15 1.80414 0.00000 0.00000 0.00020 0.00020 1.80434 A16 2.00183 0.00000 0.00000 -0.00012 -0.00012 2.00171 A17 2.07378 0.00000 0.00000 0.00041 0.00041 2.07419 A18 2.08892 -0.00002 0.00000 -0.00050 -0.00050 2.08842 A19 2.05062 -0.00006 0.00000 -0.00034 -0.00034 2.05028 A20 2.12289 0.00010 0.00000 0.00038 0.00038 2.12327 A21 2.05057 -0.00005 0.00000 -0.00027 -0.00027 2.05030 A22 2.07435 0.00001 0.00000 -0.00009 -0.00009 2.07427 A23 2.08841 -0.00001 0.00000 -0.00001 -0.00001 2.08840 A24 2.00184 0.00000 0.00000 -0.00009 -0.00009 2.00175 A25 1.59507 0.00000 0.00000 -0.00015 -0.00015 1.59492 A26 1.76351 0.00002 0.00000 0.00052 0.00052 1.76403 A27 1.80363 0.00000 0.00000 0.00047 0.00047 1.80410 A28 1.80424 -0.00002 0.00000 0.00003 0.00002 1.80427 A29 1.59441 -0.00001 0.00000 0.00052 0.00052 1.59493 A30 1.76399 0.00003 0.00000 -0.00016 -0.00016 1.76383 D1 2.91584 -0.00001 0.00000 -0.00139 -0.00139 2.91445 D2 -0.59830 -0.00004 0.00000 -0.00183 -0.00183 -0.60012 D3 0.30404 0.00001 0.00000 -0.00045 -0.00045 0.30359 D4 3.07309 -0.00003 0.00000 -0.00089 -0.00089 3.07220 D5 0.60195 0.00003 0.00000 -0.00116 -0.00116 0.60079 D6 -3.07049 -0.00001 0.00000 -0.00123 -0.00123 -3.07172 D7 -1.12907 0.00003 0.00000 -0.00128 -0.00128 -1.13035 D8 -2.91217 0.00000 0.00000 -0.00161 -0.00161 -2.91378 D9 -0.30143 -0.00005 0.00000 -0.00168 -0.00168 -0.30311 D10 1.63999 -0.00001 0.00000 -0.00173 -0.00173 1.63826 D11 2.09193 0.00001 0.00000 0.00385 0.00385 2.09578 D12 -2.17529 0.00002 0.00000 0.00370 0.00370 -2.17160 D13 -0.00420 0.00001 0.00000 0.00354 0.00354 -0.00067 D14 -0.00532 0.00002 0.00000 0.00419 0.00419 -0.00112 D15 2.01064 0.00003 0.00000 0.00405 0.00405 2.01469 D16 -2.10145 0.00002 0.00000 0.00389 0.00389 -2.09757 D17 -2.02114 0.00002 0.00000 0.00418 0.00418 -2.01696 D18 -0.00517 0.00002 0.00000 0.00403 0.00403 -0.00114 D19 2.16591 0.00002 0.00000 0.00387 0.00387 2.16979 D20 -1.63660 -0.00001 0.00000 -0.00142 -0.00142 -1.63801 D21 1.13323 -0.00005 0.00000 -0.00219 -0.00219 1.13105 D22 2.91530 -0.00001 0.00000 -0.00106 -0.00106 2.91424 D23 -0.59805 -0.00005 0.00000 -0.00183 -0.00183 -0.59988 D24 0.30419 0.00003 0.00000 -0.00058 -0.00058 0.30361 D25 3.07402 -0.00001 0.00000 -0.00135 -0.00135 3.07267 D26 0.60058 0.00002 0.00000 -0.00043 -0.00043 0.60015 D27 -3.07135 0.00001 0.00000 -0.00084 -0.00084 -3.07219 D28 -2.91277 -0.00002 0.00000 -0.00121 -0.00121 -2.91399 D29 -0.30151 -0.00003 0.00000 -0.00163 -0.00163 -0.30314 D30 -1.63669 -0.00001 0.00000 -0.00128 -0.00128 -1.63797 D31 1.13236 -0.00004 0.00000 -0.00172 -0.00172 1.13064 D32 2.09358 0.00000 0.00000 0.00309 0.00309 2.09668 D33 -0.00284 -0.00001 0.00000 0.00303 0.00303 0.00019 D34 -2.01866 0.00000 0.00000 0.00302 0.00302 -2.01563 D35 -2.17367 0.00000 0.00000 0.00298 0.00298 -2.17069 D36 2.01309 0.00000 0.00000 0.00292 0.00292 2.01601 D37 -0.00272 0.00000 0.00000 0.00292 0.00292 0.00019 D38 -0.00312 0.00000 0.00000 0.00305 0.00305 -0.00007 D39 -2.09954 0.00000 0.00000 0.00299 0.00299 -2.09655 D40 2.16783 0.00000 0.00000 0.00298 0.00298 2.17081 D41 -1.12961 0.00004 0.00000 -0.00103 -0.00103 -1.13064 D42 1.64023 0.00000 0.00000 -0.00182 -0.00182 1.63841 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005772 0.001800 NO RMS Displacement 0.002088 0.001200 NO Predicted change in Energy=-5.924803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977266 3.717351 -1.741837 2 1 0 0.221647 3.967846 -1.020529 3 1 0 1.104336 4.438627 -2.527299 4 6 0 1.250079 2.385429 -1.986619 5 1 0 1.845380 2.151756 -2.852430 6 6 0 1.179209 1.434635 -0.986889 7 1 0 0.435692 1.543681 -0.219250 8 1 0 1.460325 0.419914 -1.198207 9 6 0 2.733777 2.018730 0.362945 10 1 0 2.028001 2.143174 1.163196 11 1 0 3.313552 1.116107 0.412466 12 6 0 3.269616 3.143467 -0.233973 13 1 0 4.122661 3.006274 -0.875910 14 6 0 2.532558 4.301108 -0.392186 15 1 0 1.814611 4.565551 0.361889 16 1 0 2.959065 5.134966 -0.917626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073935 1.808627 0.000000 4 C 1.381435 2.120152 2.128191 0.000000 5 H 2.106687 3.048041 2.425827 1.076390 0.000000 6 C 2.412783 2.708360 3.376749 1.381482 2.106725 7 H 2.708582 2.562116 3.762298 2.120226 3.048051 8 H 3.376681 3.762142 4.247737 2.128156 2.425695 9 C 3.225020 3.467542 4.106639 2.802905 3.338500 10 H 3.467174 3.370608 4.443199 3.253487 4.019786 11 H 4.106791 4.443621 4.956006 3.409502 3.726613 12 C 2.803188 3.253980 3.409577 2.779373 3.141378 13 H 3.339008 4.020379 3.726796 3.141791 3.134142 14 C 2.140389 2.417890 2.572438 2.802997 3.338372 15 H 2.417902 2.192229 2.977920 3.253785 4.019851 16 H 2.572253 2.977620 2.552637 3.409301 3.726031 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.073937 1.808613 0.000000 9 C 2.140070 2.417813 2.571981 0.000000 10 H 2.417714 2.192258 2.977936 1.074248 0.000000 11 H 2.571979 2.977241 2.552137 1.073928 1.808619 12 C 2.802996 3.254329 3.408961 1.381473 2.119971 13 H 3.338604 4.020463 3.725744 2.106894 3.048032 14 C 3.225197 3.468452 4.106461 2.412460 2.707485 15 H 3.467791 3.372068 4.443616 2.707612 2.560379 16 H 4.106718 4.444375 4.955468 3.376617 3.761319 11 12 13 14 15 11 H 0.000000 12 C 2.128380 0.000000 13 H 2.426376 1.076379 0.000000 14 C 3.376633 1.381456 2.106896 0.000000 15 H 3.761389 2.120003 3.048046 1.074247 0.000000 16 H 4.248062 2.128354 2.426319 1.073924 1.808636 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 -1.070055 1.206470 0.178548 2 1 0 -1.095829 1.280864 1.249900 3 1 0 -1.276217 2.124078 -0.339938 4 6 0 -1.389675 0.000205 -0.414015 5 1 0 -1.566913 0.000368 -1.475712 6 6 0 -1.070196 -1.206313 0.178217 7 1 0 -1.096562 -1.281251 1.249510 8 1 0 -1.276119 -2.123658 -0.340834 9 6 0 1.069874 -1.206300 0.178643 10 1 0 1.095696 -1.280036 1.250046 11 1 0 1.276017 -2.124226 -0.339272 12 6 0 1.389698 -0.000207 -0.414249 13 1 0 1.567229 -0.000408 -1.475886 14 6 0 1.070334 1.206160 0.178291 15 1 0 1.096399 1.280343 1.249656 16 1 0 1.276420 2.123836 -0.340085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350912 3.7583896 2.3802527 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 228.8299003608 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) = -231.602802355 A.U. after 10 cycles Convg = 0.5558D-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 0.000030860 -0.000046866 -0.000031881 2 1 -0.000009317 -0.000010854 -0.000007959 3 1 0.000002718 0.000000510 0.000004557 4 6 -0.000098397 0.000032100 0.000013307 5 1 -0.000001643 0.000008391 0.000023896 6 6 0.000095327 -0.000001237 -0.000001105 7 1 -0.000011826 0.000009778 -0.000008752 8 1 -0.000023793 -0.000004162 -0.000004162 9 6 -0.000020528 -0.000031182 -0.000063423 10 1 0.000017801 -0.000005945 0.000014029 11 1 0.000014425 0.000008785 -0.000003442 12 6 -0.000034140 0.000080324 0.000106699 13 1 -0.000032357 -0.000002721 -0.000004053 14 6 0.000049552 -0.000040917 -0.000036089 15 1 0.000004684 0.000006899 -0.000006412 16 1 0.000016632 -0.000002904 0.000004790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106699 RMS 0.000034816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061997 RMS 0.000016858 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 8 9 10 11 12 13 14 28 29 30 31 32 33 34 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 --- -0.06243 0.00311 0.01050 0.01697 0.01828 Eigenvalues --- 0.02241 0.04146 0.04231 0.05136 0.05993 Eigenvalues --- 0.06399 0.06478 0.06695 0.06909 0.07130 Eigenvalues --- 0.07671 0.07913 0.08095 0.08310 0.08686 Eigenvalues --- 0.09591 0.10094 0.10825 0.14957 0.15007 Eigenvalues --- 0.15904 0.19480 0.25005 0.34428 0.34436 Eigenvalues --- 0.34437 0.34439 0.34453 0.34487 0.34525 Eigenvalues --- 0.34600 0.34654 0.36678 0.38518 0.39205 Eigenvalues --- 0.40886 0.463911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R8 R16 D2 D1 D22 1 0.56021 -0.55041 -0.15774 -0.15386 0.14923 R5 D23 R11 D26 R3 1 -0.13178 0.12942 -0.12690 0.12647 0.12604 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00301 0.00571 -0.00003 -0.06243 2 R2 0.00409 0.00290 0.00001 0.00311 3 R3 0.05313 0.12604 -0.00001 0.01050 4 R4 0.00000 -0.00433 0.00001 0.01697 5 R5 -0.05314 -0.13178 -0.00002 0.01828 6 R6 -0.00301 -0.00757 0.00002 0.02241 7 R7 -0.00410 -0.00216 0.00000 0.04146 8 R8 0.58292 0.56021 0.00001 0.04231 9 R9 -0.00301 -0.00467 -0.00001 0.05136 10 R10 -0.00410 -0.00214 0.00000 0.05993 11 R11 -0.05312 -0.12690 -0.00001 0.06399 12 R12 0.00000 -0.00056 -0.00001 0.06478 13 R13 0.05312 0.11277 0.00000 0.06695 14 R14 0.00301 0.00279 -0.00001 0.06909 15 R15 0.00409 0.00239 0.00000 0.07130 16 R16 -0.58298 -0.55041 0.00002 0.07671 17 A1 -0.02090 -0.01908 0.00001 0.07913 18 A2 -0.01445 -0.04471 0.00000 0.08095 19 A3 -0.04452 -0.03269 0.00000 0.08310 20 A4 -0.00677 -0.00128 0.00000 0.08686 21 A5 0.00002 -0.00308 0.00000 0.09591 22 A6 0.00674 0.00287 -0.00003 0.10094 23 A7 0.01450 0.03576 0.00006 0.10825 24 A8 0.04449 0.03853 0.00000 0.14957 25 A9 -0.10992 -0.09189 -0.00001 0.15007 26 A10 0.02090 0.02417 0.00001 0.15904 27 A11 -0.00024 -0.10698 0.00001 0.19480 28 A12 -0.04303 0.00515 0.00009 0.25005 29 A13 -0.00029 -0.11740 0.00000 0.34428 30 A14 -0.04299 0.03641 0.00000 0.34436 31 A15 -0.10990 -0.10066 0.00000 0.34437 32 A16 0.02091 0.01861 0.00000 0.34439 33 A17 0.01449 0.05041 -0.00001 0.34453 34 A18 0.04451 0.02389 0.00000 0.34487 35 A19 0.00678 -0.01243 0.00000 0.34525 36 A20 -0.00003 0.02663 0.00000 0.34600 37 A21 -0.00676 -0.01930 0.00000 0.34654 38 A22 -0.01449 -0.02767 -0.00006 0.36678 39 A23 -0.04449 -0.04729 -0.00001 0.38518 40 A24 -0.02090 -0.02103 0.00005 0.39205 41 A25 0.00021 0.12202 0.00000 0.40886 42 A26 0.04302 -0.04680 -0.00006 0.46391 43 A27 0.10995 0.11396 0.000001000.00000 44 A28 0.10994 0.08546 0.000001000.00000 45 A29 0.00025 0.10337 0.000001000.00000 46 A30 0.04298 0.00143 0.000001000.00000 47 D1 -0.00698 -0.15386 0.000001000.00000 48 D2 -0.00563 -0.15774 0.000001000.00000 49 D3 0.16376 0.05068 0.000001000.00000 50 D4 0.16511 0.04680 0.000001000.00000 51 D5 -0.00557 -0.10452 0.000001000.00000 52 D6 0.16517 0.10551 0.000001000.00000 53 D7 0.05554 0.06569 0.000001000.00000 54 D8 -0.00696 -0.10924 0.000001000.00000 55 D9 0.16378 0.10078 0.000001000.00000 56 D10 0.05414 0.06096 0.000001000.00000 57 D11 -0.00324 0.01201 0.000001000.00000 58 D12 0.01298 0.00870 0.000001000.00000 59 D13 0.00000 0.01018 0.000001000.00000 60 D14 0.00000 0.02099 0.000001000.00000 61 D15 0.01622 0.01767 0.000001000.00000 62 D16 0.00324 0.01915 0.000001000.00000 63 D17 -0.01622 0.01998 0.000001000.00000 64 D18 0.00000 0.01666 0.000001000.00000 65 D19 -0.01298 0.01814 0.000001000.00000 66 D20 -0.05415 -0.03367 0.000001000.00000 67 D21 -0.05554 -0.05348 0.000001000.00000 68 D22 0.00694 0.14923 0.000001000.00000 69 D23 0.00555 0.12942 0.000001000.00000 70 D24 -0.16379 -0.04774 0.000001000.00000 71 D25 -0.16518 -0.06756 0.000001000.00000 72 D26 0.00560 0.12647 0.000001000.00000 73 D27 -0.16514 -0.07755 0.000001000.00000 74 D28 0.00696 0.10805 0.000001000.00000 75 D29 -0.16377 -0.09597 0.000001000.00000 76 D30 0.05410 0.04442 0.000001000.00000 77 D31 0.05546 0.04054 0.000001000.00000 78 D32 0.00322 -0.00616 0.000001000.00000 79 D33 0.00000 -0.02140 0.000001000.00000 80 D34 0.01622 -0.02357 0.000001000.00000 81 D35 -0.01301 -0.00350 0.000001000.00000 82 D36 -0.01623 -0.01874 0.000001000.00000 83 D37 0.00000 -0.02091 0.000001000.00000 84 D38 -0.00002 -0.01375 0.000001000.00000 85 D39 -0.00325 -0.02899 0.000001000.00000 86 D40 0.01298 -0.03116 0.000001000.00000 87 D41 -0.05548 -0.03820 0.000001000.00000 88 D42 -0.05411 -0.05662 0.000001000.00000 RFO step: Lambda0=1.349639572D-08 Lambda=-2.00951651D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046982 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02945 R3 2.61053 -0.00006 0.00000 0.00002 0.00002 2.61055 R4 2.03408 -0.00002 0.00000 -0.00003 -0.00003 2.03406 R5 2.61062 -0.00002 0.00000 -0.00007 -0.00007 2.61055 R6 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R7 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R8 4.04415 -0.00001 0.00000 -0.00014 -0.00014 4.04401 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R11 2.61060 -0.00001 0.00000 -0.00003 -0.00003 2.61058 R12 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R13 2.61057 -0.00006 0.00000 -0.00004 -0.00004 2.61053 R14 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R15 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R16 4.04475 0.00003 0.00000 -0.00053 -0.00053 4.04421 A1 2.00172 0.00000 0.00000 -0.00006 -0.00006 2.00166 A2 2.07455 0.00000 0.00000 -0.00007 -0.00007 2.07447 A3 2.08815 0.00000 0.00000 -0.00009 -0.00009 2.08806 A4 2.04998 -0.00003 0.00000 -0.00007 -0.00007 2.04991 A5 2.12376 0.00005 0.00000 0.00003 0.00003 2.12380 A6 2.04998 -0.00003 0.00000 -0.00008 -0.00008 2.04990 A7 2.07461 0.00000 0.00000 -0.00017 -0.00017 2.07444 A8 2.08802 -0.00001 0.00000 0.00006 0.00006 2.08808 A9 1.80425 0.00000 0.00000 0.00007 0.00007 1.80432 A10 2.00171 0.00000 0.00000 -0.00004 -0.00004 2.00167 A11 1.59514 0.00000 0.00000 0.00008 0.00008 1.59522 A12 1.76384 0.00002 0.00000 0.00012 0.00012 1.76396 A13 1.59503 0.00001 0.00000 -0.00002 -0.00002 1.59502 A14 1.76384 0.00001 0.00000 0.00025 0.00025 1.76410 A15 1.80434 0.00000 0.00000 0.00010 0.00010 1.80444 A16 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A17 2.07419 0.00000 0.00000 0.00012 0.00012 2.07431 A18 2.08842 -0.00001 0.00000 -0.00023 -0.00023 2.08819 A19 2.05028 -0.00003 0.00000 -0.00023 -0.00023 2.05005 A20 2.12327 0.00006 0.00000 0.00030 0.00030 2.12357 A21 2.05030 -0.00003 0.00000 -0.00026 -0.00026 2.05005 A22 2.07427 0.00000 0.00000 0.00001 0.00001 2.07427 A23 2.08840 -0.00001 0.00000 -0.00015 -0.00015 2.08826 A24 2.00175 0.00000 0.00000 -0.00006 -0.00006 2.00168 A25 1.59492 0.00000 0.00000 0.00010 0.00010 1.59502 A26 1.76403 0.00000 0.00000 0.00013 0.00013 1.76417 A27 1.80410 0.00000 0.00000 0.00022 0.00022 1.80431 A28 1.80427 -0.00001 0.00000 0.00010 0.00010 1.80437 A29 1.59493 0.00000 0.00000 0.00017 0.00017 1.59510 A30 1.76383 0.00002 0.00000 0.00013 0.00013 1.76396 D1 2.91445 0.00000 0.00000 -0.00038 -0.00038 2.91407 D2 -0.60012 -0.00002 0.00000 -0.00074 -0.00074 -0.60086 D3 0.30359 0.00000 0.00000 0.00012 0.00012 0.30370 D4 3.07220 -0.00002 0.00000 -0.00024 -0.00024 3.07196 D5 0.60079 0.00002 0.00000 0.00002 0.00002 0.60080 D6 -3.07172 0.00000 0.00000 -0.00030 -0.00030 -3.07202 D7 -1.13035 0.00002 0.00000 -0.00006 -0.00006 -1.13042 D8 -2.91378 0.00000 0.00000 -0.00034 -0.00034 -2.91412 D9 -0.30311 -0.00002 0.00000 -0.00065 -0.00065 -0.30376 D10 1.63826 0.00000 0.00000 -0.00042 -0.00042 1.63784 D11 2.09578 0.00000 0.00000 0.00097 0.00097 2.09675 D12 -2.17160 0.00001 0.00000 0.00094 0.00094 -2.17066 D13 -0.00067 0.00000 0.00000 0.00083 0.00083 0.00016 D14 -0.00112 0.00001 0.00000 0.00111 0.00111 -0.00001 D15 2.01469 0.00001 0.00000 0.00108 0.00108 2.01577 D16 -2.09757 0.00001 0.00000 0.00097 0.00097 -2.09659 D17 -2.01696 0.00001 0.00000 0.00112 0.00112 -2.01584 D18 -0.00114 0.00001 0.00000 0.00109 0.00109 -0.00006 D19 2.16979 0.00001 0.00000 0.00098 0.00098 2.17076 D20 -1.63801 0.00000 0.00000 -0.00019 -0.00019 -1.63820 D21 1.13105 -0.00002 0.00000 -0.00080 -0.00080 1.13025 D22 2.91424 0.00000 0.00000 -0.00027 -0.00027 2.91398 D23 -0.59988 -0.00003 0.00000 -0.00088 -0.00088 -0.60076 D24 0.30361 0.00001 0.00000 0.00009 0.00009 0.30370 D25 3.07267 -0.00001 0.00000 -0.00053 -0.00053 3.07215 D26 0.60015 0.00001 0.00000 0.00042 0.00042 0.60056 D27 -3.07219 0.00001 0.00000 -0.00002 -0.00002 -3.07221 D28 -2.91399 -0.00001 0.00000 -0.00019 -0.00019 -2.91418 D29 -0.30314 -0.00001 0.00000 -0.00063 -0.00063 -0.30376 D30 -1.63797 0.00000 0.00000 -0.00016 -0.00016 -1.63813 D31 1.13064 -0.00002 0.00000 -0.00051 -0.00051 1.13013 D32 2.09668 -0.00001 0.00000 0.00047 0.00047 2.09714 D33 0.00019 -0.00001 0.00000 0.00039 0.00039 0.00059 D34 -2.01563 -0.00001 0.00000 0.00040 0.00040 -2.01523 D35 -2.17069 0.00000 0.00000 0.00044 0.00044 -2.17025 D36 2.01601 0.00000 0.00000 0.00037 0.00037 2.01638 D37 0.00019 0.00000 0.00000 0.00038 0.00038 0.00057 D38 -0.00007 0.00000 0.00000 0.00048 0.00048 0.00041 D39 -2.09655 0.00000 0.00000 0.00041 0.00041 -2.09615 D40 2.17081 -0.00001 0.00000 0.00041 0.00041 2.17122 D41 -1.13064 0.00002 0.00000 0.00015 0.00015 -1.13050 D42 1.63841 0.00000 0.00000 -0.00046 -0.00046 1.63795 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001663 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-9.373418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 1.3335 1.5042 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 2.1401 1.5481 3.3639 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,14) 2.1404 3.3639 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6904 116.4789 106.6558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8628 121.6515 113.0371 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.6423 121.869 112.9146 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.4554 118.9809 115.7286 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.6827 125.2858 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.455 115.7286 118.9809 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8663 113.0371 121.6515 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.6348 112.9146 121.869 -DE/DX = 0.0 ! ! A9 A(4,6,9) 103.3758 100.0 60.9888 -DE/DX = 0.0 ! ! A10 A(7,6,8) 114.6894 106.6558 116.4789 -DE/DX = 0.0 ! ! A11 A(7,6,9) 91.3951 112.9207 112.011 -DE/DX = 0.0 ! ! A12 A(8,6,9) 101.0606 111.4174 98.0287 -DE/DX = 0.0 ! ! A13 A(6,9,10) 91.3887 112.9207 112.011 -DE/DX = 0.0 ! ! A14 A(6,9,11) 101.0608 111.4174 98.0287 -DE/DX = 0.0 ! ! A15 A(6,9,12) 103.3813 100.0 60.9888 -DE/DX = 0.0 ! ! A16 A(10,9,11) 114.6896 106.6558 116.4789 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.8422 113.0371 121.6515 -DE/DX = 0.0 ! ! A18 A(11,9,12) 119.6575 112.9146 121.869 -DE/DX = 0.0 ! ! A19 A(9,12,13) 117.4722 115.7286 118.9809 -DE/DX = 0.0 ! ! A20 A(9,12,14) 121.6543 125.2858 125.2858 -DE/DX = 0.0001 ! ! A21 A(13,12,14) 117.4737 118.9809 115.7286 -DE/DX = 0.0 ! ! A22 A(12,14,15) 118.8467 121.6515 113.0371 -DE/DX = 0.0 ! ! A23 A(12,14,16) 119.6568 121.869 112.9146 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6916 116.4789 106.6558 -DE/DX = 0.0 ! ! A25 A(2,1,14) 91.3823 112.011 112.9207 -DE/DX = 0.0 ! ! A26 A(3,1,14) 101.0715 98.0287 111.4174 -DE/DX = 0.0 ! ! A27 A(4,1,14) 103.3671 60.9888 100.0 -DE/DX = 0.0 ! ! A28 A(1,14,12) 103.377 60.9888 100.0 -DE/DX = 0.0 ! ! A29 A(1,14,15) 91.3829 112.011 112.9207 -DE/DX = 0.0 ! ! A30 A(1,14,16) 101.0599 98.0287 111.4174 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 166.9857 -179.8958 179.0753 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -34.3845 -0.7187 -1.7237 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 17.3943 0.387 57.8838 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 176.0242 179.5641 -122.9153 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 34.4226 1.7237 0.7187 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -175.9966 122.9153 -179.5641 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -64.7645 -118.5887 -98.5802 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -166.9475 -179.0753 179.8958 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -17.3667 -57.8838 -0.387 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 93.8654 60.6122 80.5969 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 120.0792 120.3968 115.0262 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -124.4233 -119.5944 -122.1059 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -0.0382 0.0 0.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -0.0643 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 115.4332 120.0089 122.8678 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -120.1817 -120.3968 -115.0262 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -115.563 -120.0089 -122.8678 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -0.0655 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 124.3196 119.5944 122.1059 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -93.8512 -60.6122 -80.5969 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 64.8042 118.5887 98.5802 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 166.9739 179.0753 -179.8958 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -34.3706 -1.7237 -0.7187 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 17.3957 57.8838 0.387 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 176.0511 -122.9153 179.5641 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 34.3858 0.7187 1.7237 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -176.0235 -179.5641 122.9153 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -166.9591 179.8958 -179.0753 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -17.3684 -0.387 -57.8838 -DE/DX = 0.0 ! ! D30 D(14,1,4,5) -93.8488 -80.5969 -60.6122 -DE/DX = 0.0 ! ! D31 D(14,1,4,6) 64.7811 98.5802 118.5887 -DE/DX = 0.0 ! ! D32 D(2,1,14,12) 120.1306 115.0262 120.3968 -DE/DX = 0.0 ! ! D33 D(2,1,14,15) 0.0109 0.0 0.0 -DE/DX = 0.0 ! ! D34 D(2,1,14,16) -115.4872 -122.8678 -120.0089 -DE/DX = 0.0 ! ! D35 D(3,1,14,12) -124.3712 -122.1059 -119.5944 -DE/DX = 0.0 ! ! D36 D(3,1,14,15) 115.5091 122.8678 120.0089 -DE/DX = 0.0 ! ! D37 D(3,1,14,16) 0.011 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(4,1,14,12) -0.004 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(4,1,14,15) -120.1237 -115.0262 -120.3968 -DE/DX = 0.0 ! ! D40 D(4,1,14,16) 124.3782 122.1059 119.5944 -DE/DX = 0.0 ! ! D41 D(9,12,14,1) -64.7811 -98.5802 -118.5887 -DE/DX = 0.0 ! ! D42 D(13,12,14,1) 93.874 80.5969 60.6122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977266 3.717351 -1.741837 2 1 0 0.221647 3.967846 -1.020529 3 1 0 1.104336 4.438627 -2.527299 4 6 0 1.250079 2.385429 -1.986619 5 1 0 1.845380 2.151756 -2.852430 6 6 0 1.179209 1.434635 -0.986889 7 1 0 0.435692 1.543681 -0.219250 8 1 0 1.460325 0.419914 -1.198207 9 6 0 2.733777 2.018730 0.362945 10 1 0 2.028001 2.143174 1.163196 11 1 0 3.313552 1.116107 0.412466 12 6 0 3.269616 3.143467 -0.233973 13 1 0 4.122661 3.006274 -0.875910 14 6 0 2.532558 4.301108 -0.392186 15 1 0 1.814611 4.565551 0.361889 16 1 0 2.959065 5.134966 -0.917626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073935 1.808627 0.000000 4 C 1.381435 2.120152 2.128191 0.000000 5 H 2.106687 3.048041 2.425827 1.076390 0.000000 6 C 2.412783 2.708360 3.376749 1.381482 2.106725 7 H 2.708582 2.562116 3.762298 2.120226 3.048051 8 H 3.376681 3.762142 4.247737 2.128156 2.425695 9 C 3.225020 3.467542 4.106639 2.802905 3.338500 10 H 3.467174 3.370608 4.443199 3.253487 4.019786 11 H 4.106791 4.443621 4.956006 3.409502 3.726613 12 C 2.803188 3.253980 3.409577 2.779373 3.141378 13 H 3.339008 4.020379 3.726796 3.141791 3.134142 14 C 2.140389 2.417890 2.572438 2.802997 3.338372 15 H 2.417902 2.192229 2.977920 3.253785 4.019851 16 H 2.572253 2.977620 2.552637 3.409301 3.726031 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.073937 1.808613 0.000000 9 C 2.140070 2.417813 2.571981 0.000000 10 H 2.417714 2.192258 2.977936 1.074248 0.000000 11 H 2.571979 2.977241 2.552137 1.073928 1.808619 12 C 2.802996 3.254329 3.408961 1.381473 2.119971 13 H 3.338604 4.020463 3.725744 2.106894 3.048032 14 C 3.225197 3.468452 4.106461 2.412460 2.707485 15 H 3.467791 3.372068 4.443616 2.707612 2.560379 16 H 4.106718 4.444375 4.955468 3.376617 3.761319 11 12 13 14 15 11 H 0.000000 12 C 2.128380 0.000000 13 H 2.426376 1.076379 0.000000 14 C 3.376633 1.381456 2.106896 0.000000 15 H 3.761389 2.120003 3.048046 1.074247 0.000000 16 H 4.248062 2.128354 2.426319 1.073924 1.808636 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 -1.070055 1.206470 0.178548 2 1 0 -1.095829 1.280864 1.249900 3 1 0 -1.276217 2.124078 -0.339938 4 6 0 -1.389675 0.000205 -0.414015 5 1 0 -1.566913 0.000368 -1.475712 6 6 0 -1.070196 -1.206313 0.178217 7 1 0 -1.096562 -1.281251 1.249510 8 1 0 -1.276119 -2.123658 -0.340834 9 6 0 1.069874 -1.206300 0.178643 10 1 0 1.095696 -1.280036 1.250046 11 1 0 1.276017 -2.124226 -0.339272 12 6 0 1.389698 -0.000207 -0.414249 13 1 0 1.567229 -0.000408 -1.475886 14 6 0 1.070334 1.206160 0.178291 15 1 0 1.096399 1.280343 1.249656 16 1 0 1.276420 2.123836 -0.340085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350912 3.7583896 2.3802527 ********************************************************************** 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03909 -0.94464 -0.87851 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54063 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47666 -0.31340 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17062 0.26440 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34066 0.35701 0.37637 0.38685 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48108 0.53555 Alpha virt. eigenvalues -- 0.59314 0.63300 0.84107 0.87172 0.96818 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00489 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08304 1.09465 1.12977 1.16183 1.18647 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31741 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37295 1.37370 1.40836 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46692 1.47400 1.61229 1.78600 Alpha virt. eigenvalues -- 1.84857 1.86648 1.97380 2.11087 2.63454 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342034 0.395200 0.392460 0.439307 -0.043452 -0.105806 2 H 0.395200 0.477405 -0.023482 -0.054297 0.002372 0.000912 3 H 0.392460 -0.023482 0.468333 -0.044230 -0.002367 0.003246 4 C 0.439307 -0.054297 -0.044230 5.281982 0.407757 0.439172 5 H -0.043452 0.002372 -0.002367 0.407757 0.469692 -0.043450 6 C -0.105806 0.000912 0.003246 0.439172 -0.043450 5.342133 7 H 0.000910 0.001743 -0.000029 -0.054277 0.002371 0.395194 8 H 0.003247 -0.000029 -0.000059 -0.044239 -0.002368 0.392455 9 C -0.020007 0.000333 0.000120 -0.032999 0.000475 0.081233 10 H 0.000333 -0.000069 -0.000004 -0.000076 -0.000006 -0.016285 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009499 12 C -0.032965 -0.000074 0.000416 -0.086056 -0.000292 -0.032991 13 H 0.000473 -0.000006 -0.000007 -0.000295 0.000042 0.000472 14 C 0.081074 -0.016268 -0.009478 -0.032980 0.000472 -0.020011 15 H -0.016267 -0.001572 0.000226 -0.000077 -0.000006 0.000332 16 H -0.009480 0.000226 -0.000080 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000910 0.003247 -0.020007 0.000333 0.000120 -0.032965 2 H 0.001743 -0.000029 0.000333 -0.000069 -0.000004 -0.000074 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000416 4 C -0.054277 -0.044239 -0.032999 -0.000076 0.000417 -0.086056 5 H 0.002371 -0.002368 0.000475 -0.000006 -0.000007 -0.000292 6 C 0.395194 0.392455 0.081233 -0.016285 -0.009499 -0.032991 7 H 0.477373 -0.023481 -0.016273 -0.001573 0.000225 -0.000073 8 H -0.023481 0.468354 -0.009494 0.000227 -0.000081 0.000417 9 C -0.016273 -0.009494 5.342106 0.395213 0.392453 0.439167 10 H -0.001573 0.000227 0.395213 0.477426 -0.023477 -0.054331 11 H 0.000225 -0.000081 0.392453 -0.023477 0.468300 -0.044199 12 C -0.000073 0.000417 0.439167 -0.054331 -0.044199 5.282074 13 H -0.000006 -0.000007 -0.043411 0.002371 -0.002362 0.407734 14 C 0.000331 0.000120 -0.105912 0.000910 0.003247 0.439318 15 H -0.000069 -0.000004 0.000908 0.001747 -0.000029 -0.054328 16 H -0.000004 -0.000001 0.003247 -0.000029 -0.000059 -0.044205 13 14 15 16 1 C 0.000473 0.081074 -0.016267 -0.009480 2 H -0.000006 -0.016268 -0.001572 0.000226 3 H -0.000007 -0.009478 0.000226 -0.000080 4 C -0.000295 -0.032980 -0.000077 0.000416 5 H 0.000042 0.000472 -0.000006 -0.000007 6 C 0.000472 -0.020011 0.000332 0.000120 7 H -0.000006 0.000331 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043411 -0.105912 0.000908 0.003247 10 H 0.002371 0.000910 0.001747 -0.000029 11 H -0.002362 0.003247 -0.000029 -0.000059 12 C 0.407734 0.439318 -0.054328 -0.044205 13 H 0.469599 -0.043404 0.002371 -0.002363 14 C -0.043404 5.342043 0.395218 0.392456 15 H 0.002371 0.395218 0.477408 -0.023480 16 H -0.002363 0.392456 -0.023480 0.468298 Mulliken atomic charges: 1 1 C -0.427181 2 H 0.217612 3 H 0.214937 4 C -0.219526 5 H 0.208774 6 C -0.427227 7 H 0.217638 8 H 0.214941 9 C -0.427159 10 H 0.217622 11 H 0.214956 12 C -0.219612 13 H 0.208798 14 C -0.427138 15 H 0.217621 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005367 4 C -0.010752 6 C 0.005352 9 C 0.005418 12 C -0.010814 14 C 0.005428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7157 ZZ= -36.1415 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1779 ZZ= 2.7521 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= 0.0013 ZZZ= 1.4116 XYY= 0.0013 XXY= 0.0004 XXZ= -2.2498 XZZ= 0.0004 YZZ= -0.0004 YYZ= -1.4205 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1981 YYYY= -307.7299 ZZZZ= -89.1520 XXXY= 0.0010 XXXZ= -0.0036 YYYX= -0.0061 YYYZ= 0.0006 ZZZX= -0.0028 ZZZY= 0.0002 XXYY= -116.4747 XXZZ= -75.9997 YYZZ= -68.2339 XXYZ= -0.0009 YYXZ= -0.0006 ZZXY= 0.0039 N-N= 2.288299003608D+02 E-N=-9.960052487747D+02 KE= 2.312132052208D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|EW109|18-Mar-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||Boat TS FAIL||0,1|C,0.9772655644,3.71 73514491,-1.7418371646|H,0.2216466582,3.9678455659,-1.0205288773|H,1.1 0433637,4.4386268807,-2.5272991908|C,1.250079169,2.3854292318,-1.98661 86314|H,1.8453797242,2.1517557954,-2.8524302013|C,1.1792089094,1.43463 50734,-0.9868891012|H,0.4356915902,1.5436808336,-0.219250334|H,1.46032 53858,0.4199141341,-1.1982067513|C,2.7337769181,2.0187304436,0.3629449 593|H,2.0280005541,2.1431737368,1.1631957611|H,3.3135521809,1.11610708 39,0.412466044|C,3.2696156091,3.1434666804,-0.2339734642|H,4.122661091 3,3.0062742736,-0.8759098884|C,2.5325580137,4.3011083062,-0.3921862838 |H,1.8146112352,4.5655512473,0.3618885369|H,2.9590650114,5.134966161,- 0.917625774||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6028024|RMSD=5 .558e-009|RMSF=3.482e-005|Dipole=-0.0423263,0.0108965,0.0443734|Quadru pole=-1.3588104,1.8489123,-0.4901019,-1.3048822,-2.9491522,-1.204436|P G=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 15:59:19 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; ------------ Boat TS FAIL ------------ Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS\hf\ew109_boatTS_opt_QST2_SUCCESS.chk Charge = 0 Multiplicity = 1 C,0,0.9772655644,3.7173514491,-1.7418371646 H,0,0.2216466582,3.9678455659,-1.0205288773 H,0,1.10433637,4.4386268807,-2.5272991908 C,0,1.250079169,2.3854292318,-1.9866186314 H,0,1.8453797242,2.1517557954,-2.8524302013 C,0,1.1792089094,1.4346350734,-0.9868891012 H,0,0.4356915902,1.5436808336,-0.219250334 H,0,1.4603253858,0.4199141341,-1.1982067513 C,0,2.7337769181,2.0187304436,0.3629449593 H,0,2.0280005541,2.1431737368,1.1631957611 H,0,3.3135521809,1.1161070839,0.412466044 C,0,3.2696156091,3.1434666804,-0.2339734642 H,0,4.1226610913,3.0062742736,-0.8759098884 C,0,2.5325580137,4.3011083062,-0.3921862838 H,0,1.8146112352,4.5655512473,0.3618885369 H,0,2.9590650114,5.134966161,-0.917625774 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,9) 2.1401 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,14) 2.1404 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6904 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8628 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.6423 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.4554 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.6827 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.455 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8663 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.6348 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 103.3758 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 114.6894 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 91.3951 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 101.0606 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 91.3887 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 101.0608 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 103.3813 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 114.6896 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 118.8422 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 119.6575 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 117.4722 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 121.6543 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 117.4737 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 118.8467 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 119.6568 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6916 calculate D2E/DX2 analytically ! ! A25 A(2,1,14) 91.3823 calculate D2E/DX2 analytically ! ! A26 A(3,1,14) 101.0715 calculate D2E/DX2 analytically ! ! A27 A(4,1,14) 103.3671 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 103.377 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 91.3829 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 101.0599 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 166.9857 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -34.3845 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 17.3943 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 176.0242 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 34.4226 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -175.9966 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -64.7645 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -166.9475 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -17.3667 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 93.8654 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 120.0792 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -124.4233 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -0.0382 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -0.0643 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 115.4332 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -120.1817 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -115.563 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -0.0655 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 124.3196 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -93.8512 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 64.8042 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 166.9739 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -34.3706 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 17.3957 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 176.0511 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 34.3858 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -176.0235 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -166.9591 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -17.3684 calculate D2E/DX2 analytically ! ! D30 D(14,1,4,5) -93.8488 calculate D2E/DX2 analytically ! ! D31 D(14,1,4,6) 64.7811 calculate D2E/DX2 analytically ! ! D32 D(2,1,14,12) 120.1306 calculate D2E/DX2 analytically ! ! D33 D(2,1,14,15) 0.0109 calculate D2E/DX2 analytically ! ! D34 D(2,1,14,16) -115.4872 calculate D2E/DX2 analytically ! ! D35 D(3,1,14,12) -124.3712 calculate D2E/DX2 analytically ! ! D36 D(3,1,14,15) 115.5091 calculate D2E/DX2 analytically ! ! D37 D(3,1,14,16) 0.011 calculate D2E/DX2 analytically ! ! D38 D(4,1,14,12) -0.004 calculate D2E/DX2 analytically ! ! D39 D(4,1,14,15) -120.1237 calculate D2E/DX2 analytically ! ! D40 D(4,1,14,16) 124.3782 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,1) -64.7811 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,1) 93.874 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 0.977266 3.717351 -1.741837 2 1 0 0.221647 3.967846 -1.020529 3 1 0 1.104336 4.438627 -2.527299 4 6 0 1.250079 2.385429 -1.986619 5 1 0 1.845380 2.151756 -2.852430 6 6 0 1.179209 1.434635 -0.986889 7 1 0 0.435692 1.543681 -0.219250 8 1 0 1.460325 0.419914 -1.198207 9 6 0 2.733777 2.018730 0.362945 10 1 0 2.028001 2.143174 1.163196 11 1 0 3.313552 1.116107 0.412466 12 6 0 3.269616 3.143467 -0.233973 13 1 0 4.122661 3.006274 -0.875910 14 6 0 2.532558 4.301108 -0.392186 15 1 0 1.814611 4.565551 0.361889 16 1 0 2.959065 5.134966 -0.917626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.073935 1.808627 0.000000 4 C 1.381435 2.120152 2.128191 0.000000 5 H 2.106687 3.048041 2.425827 1.076390 0.000000 6 C 2.412783 2.708360 3.376749 1.381482 2.106725 7 H 2.708582 2.562116 3.762298 2.120226 3.048051 8 H 3.376681 3.762142 4.247737 2.128156 2.425695 9 C 3.225020 3.467542 4.106639 2.802905 3.338500 10 H 3.467174 3.370608 4.443199 3.253487 4.019786 11 H 4.106791 4.443621 4.956006 3.409502 3.726613 12 C 2.803188 3.253980 3.409577 2.779373 3.141378 13 H 3.339008 4.020379 3.726796 3.141791 3.134142 14 C 2.140389 2.417890 2.572438 2.802997 3.338372 15 H 2.417902 2.192229 2.977920 3.253785 4.019851 16 H 2.572253 2.977620 2.552637 3.409301 3.726031 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.073937 1.808613 0.000000 9 C 2.140070 2.417813 2.571981 0.000000 10 H 2.417714 2.192258 2.977936 1.074248 0.000000 11 H 2.571979 2.977241 2.552137 1.073928 1.808619 12 C 2.802996 3.254329 3.408961 1.381473 2.119971 13 H 3.338604 4.020463 3.725744 2.106894 3.048032 14 C 3.225197 3.468452 4.106461 2.412460 2.707485 15 H 3.467791 3.372068 4.443616 2.707612 2.560379 16 H 4.106718 4.444375 4.955468 3.376617 3.761319 11 12 13 14 15 11 H 0.000000 12 C 2.128380 0.000000 13 H 2.426376 1.076379 0.000000 14 C 3.376633 1.381456 2.106896 0.000000 15 H 3.761389 2.120003 3.048046 1.074247 0.000000 16 H 4.248062 2.128354 2.426319 1.073924 1.808636 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 -1.070055 1.206470 0.178548 2 1 0 -1.095829 1.280864 1.249900 3 1 0 -1.276217 2.124078 -0.339938 4 6 0 -1.389675 0.000205 -0.414015 5 1 0 -1.566913 0.000368 -1.475712 6 6 0 -1.070196 -1.206313 0.178217 7 1 0 -1.096562 -1.281251 1.249510 8 1 0 -1.276119 -2.123658 -0.340834 9 6 0 1.069874 -1.206300 0.178643 10 1 0 1.095696 -1.280036 1.250046 11 1 0 1.276017 -2.124226 -0.339272 12 6 0 1.389698 -0.000207 -0.414249 13 1 0 1.567229 -0.000408 -1.475886 14 6 0 1.070334 1.206160 0.178291 15 1 0 1.096399 1.280343 1.249656 16 1 0 1.276420 2.123836 -0.340085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350912 3.7583896 2.3802527 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 228.8299003608 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: \\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\Cope TS\hf\ew109_boatTS_opt_QST2_SUCCESS.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) = -231.602802355 A.U. after 1 cycles Convg = 0.4546D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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= 8.26D-03 6.14D-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= 5.98D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.37D-12 3.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-14 4.29D-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= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.57D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09237 -1.03909 -0.94464 -0.87851 Alpha occ. eigenvalues -- -0.77584 -0.72507 -0.66473 -0.62740 -0.61202 Alpha occ. eigenvalues -- -0.56348 -0.54063 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47666 -0.31340 -0.29215 Alpha virt. eigenvalues -- 0.14567 0.17062 0.26440 0.28738 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34066 0.35701 0.37637 0.38685 Alpha virt. eigenvalues -- 0.38925 0.42538 0.43025 0.48108 0.53555 Alpha virt. eigenvalues -- 0.59314 0.63300 0.84107 0.87172 0.96818 Alpha virt. eigenvalues -- 0.96902 0.98629 1.00489 1.01014 1.07033 Alpha virt. eigenvalues -- 1.08304 1.09465 1.12977 1.16183 1.18647 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31741 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37295 1.37370 1.40836 1.41339 Alpha virt. eigenvalues -- 1.43861 1.46692 1.47400 1.61229 1.78600 Alpha virt. eigenvalues -- 1.84857 1.86648 1.97380 2.11087 2.63454 Alpha virt. eigenvalues -- 2.69593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342034 0.395200 0.392460 0.439307 -0.043452 -0.105806 2 H 0.395200 0.477405 -0.023482 -0.054297 0.002372 0.000912 3 H 0.392460 -0.023482 0.468333 -0.044230 -0.002367 0.003246 4 C 0.439307 -0.054297 -0.044230 5.281982 0.407757 0.439172 5 H -0.043452 0.002372 -0.002367 0.407757 0.469692 -0.043450 6 C -0.105806 0.000912 0.003246 0.439172 -0.043450 5.342133 7 H 0.000910 0.001743 -0.000029 -0.054277 0.002371 0.395194 8 H 0.003247 -0.000029 -0.000059 -0.044239 -0.002368 0.392455 9 C -0.020007 0.000333 0.000120 -0.032999 0.000475 0.081233 10 H 0.000333 -0.000069 -0.000004 -0.000076 -0.000006 -0.016285 11 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009499 12 C -0.032965 -0.000074 0.000416 -0.086056 -0.000292 -0.032991 13 H 0.000473 -0.000006 -0.000007 -0.000295 0.000042 0.000472 14 C 0.081074 -0.016268 -0.009478 -0.032980 0.000472 -0.020011 15 H -0.016267 -0.001572 0.000226 -0.000077 -0.000006 0.000332 16 H -0.009480 0.000226 -0.000080 0.000416 -0.000007 0.000120 7 8 9 10 11 12 1 C 0.000910 0.003247 -0.020007 0.000333 0.000120 -0.032965 2 H 0.001743 -0.000029 0.000333 -0.000069 -0.000004 -0.000074 3 H -0.000029 -0.000059 0.000120 -0.000004 -0.000001 0.000416 4 C -0.054277 -0.044239 -0.032999 -0.000076 0.000417 -0.086056 5 H 0.002371 -0.002368 0.000475 -0.000006 -0.000007 -0.000292 6 C 0.395194 0.392455 0.081233 -0.016285 -0.009499 -0.032991 7 H 0.477373 -0.023481 -0.016273 -0.001573 0.000225 -0.000073 8 H -0.023481 0.468354 -0.009494 0.000227 -0.000081 0.000417 9 C -0.016273 -0.009494 5.342106 0.395213 0.392453 0.439167 10 H -0.001573 0.000227 0.395213 0.477426 -0.023477 -0.054331 11 H 0.000225 -0.000081 0.392453 -0.023477 0.468300 -0.044199 12 C -0.000073 0.000417 0.439167 -0.054331 -0.044199 5.282074 13 H -0.000006 -0.000007 -0.043411 0.002371 -0.002362 0.407734 14 C 0.000331 0.000120 -0.105912 0.000910 0.003247 0.439318 15 H -0.000069 -0.000004 0.000908 0.001747 -0.000029 -0.054328 16 H -0.000004 -0.000001 0.003247 -0.000029 -0.000059 -0.044205 13 14 15 16 1 C 0.000473 0.081074 -0.016267 -0.009480 2 H -0.000006 -0.016268 -0.001572 0.000226 3 H -0.000007 -0.009478 0.000226 -0.000080 4 C -0.000295 -0.032980 -0.000077 0.000416 5 H 0.000042 0.000472 -0.000006 -0.000007 6 C 0.000472 -0.020011 0.000332 0.000120 7 H -0.000006 0.000331 -0.000069 -0.000004 8 H -0.000007 0.000120 -0.000004 -0.000001 9 C -0.043411 -0.105912 0.000908 0.003247 10 H 0.002371 0.000910 0.001747 -0.000029 11 H -0.002362 0.003247 -0.000029 -0.000059 12 C 0.407734 0.439318 -0.054328 -0.044205 13 H 0.469599 -0.043404 0.002371 -0.002363 14 C -0.043404 5.342043 0.395218 0.392456 15 H 0.002371 0.395218 0.477408 -0.023480 16 H -0.002363 0.392456 -0.023480 0.468298 Mulliken atomic charges: 1 1 C -0.427181 2 H 0.217612 3 H 0.214937 4 C -0.219526 5 H 0.208774 6 C -0.427227 7 H 0.217638 8 H 0.214941 9 C -0.427159 10 H 0.217622 11 H 0.214956 12 C -0.219612 13 H 0.208798 14 C -0.427138 15 H 0.217621 16 H 0.214945 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005367 4 C -0.010752 6 C 0.005352 9 C 0.005418 12 C -0.010814 14 C 0.005428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064288 2 H 0.003711 3 H 0.004937 4 C -0.168718 5 H 0.022894 6 C 0.064228 7 H 0.003707 8 H 0.004894 9 C 0.064375 10 H 0.003670 11 H 0.004935 12 C -0.168787 13 H 0.022960 14 C 0.064234 15 H 0.003706 16 H 0.004964 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072936 2 H 0.000000 3 H 0.000000 4 C -0.145824 5 H 0.000000 6 C 0.072830 7 H 0.000000 8 H 0.000000 9 C 0.072981 10 H 0.000000 11 H 0.000000 12 C -0.145827 13 H 0.000000 14 C 0.072904 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7157 ZZ= -36.1415 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1779 ZZ= 2.7521 XY= 0.0002 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= 0.0013 ZZZ= 1.4116 XYY= 0.0013 XXY= 0.0004 XXZ= -2.2498 XZZ= 0.0004 YZZ= -0.0004 YYZ= -1.4205 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1982 YYYY= -307.7299 ZZZZ= -89.1520 XXXY= 0.0010 XXXZ= -0.0036 YYYX= -0.0061 YYYZ= 0.0006 ZZZX= -0.0028 ZZZY= 0.0002 XXYY= -116.4747 XXZZ= -75.9997 YYZZ= -68.2339 XXYZ= -0.0009 YYXZ= -0.0006 ZZXY= 0.0039 N-N= 2.288299003608D+02 E-N=-9.960052487795D+02 KE= 2.312132052206D+02 Exact polarizability: 63.754 0.002 74.242 0.000 0.003 50.335 Approx polarizability: 59.554 0.002 74.166 -0.002 0.005 47.597 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 --- -839.9847 -0.4290 -0.0009 -0.0006 -0.0005 3.5447 Low frequencies --- 5.9181 155.3996 381.9729 ****** 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 -- -839.9847 155.3996 381.9729 Red. masses -- 8.4536 2.2251 5.3941 Frc consts -- 3.5143 0.0317 0.4637 IR Inten -- 1.6079 0.0000 0.0611 Raman Activ -- 27.0458 0.1945 42.2516 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 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 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 3 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 4 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 5 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 7 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 9 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 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 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 13 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 14 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 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 -- 395.1795 441.9171 459.3812 Red. masses -- 4.5458 2.1412 2.1348 Frc consts -- 0.4183 0.2464 0.2654 IR Inten -- 0.0000 12.1584 0.0982 Raman Activ -- 21.0975 18.2238 1.7575 Depolar (P) -- 0.7500 0.7500 0.1215 Depolar (U) -- 0.8571 0.8571 0.2166 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 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 0.16 0.28 -0.07 3 1 -0.23 0.16 0.04 -0.04 0.00 0.09 -0.02 -0.03 -0.19 4 6 0.00 0.14 0.00 0.16 0.00 -0.01 -0.13 0.00 0.14 5 1 0.00 0.17 0.00 0.54 0.00 -0.07 -0.43 0.00 0.19 6 6 0.21 0.16 -0.04 -0.08 0.00 0.09 0.07 -0.06 -0.05 7 1 0.22 0.16 -0.04 -0.24 0.06 0.09 0.16 -0.28 -0.07 8 1 0.23 0.16 -0.04 -0.04 0.00 0.09 -0.02 0.03 -0.19 9 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 -0.07 -0.03 -0.04 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 -0.19 -0.12 -0.05 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 0.04 0.01 -0.08 12 6 0.00 -0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.09 13 1 0.00 -0.17 0.00 0.54 0.00 0.07 0.49 0.00 0.15 14 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 -0.07 0.03 -0.04 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 -0.19 0.12 -0.05 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 0.04 -0.01 -0.08 7 8 9 A A A Frequencies -- 459.9593 494.3186 858.5171 Red. masses -- 1.7306 1.8141 1.4367 Frc consts -- 0.2157 0.2612 0.6239 IR Inten -- 2.7222 0.0411 0.1266 Raman Activ -- 0.6617 8.1977 5.1395 Depolar (P) -- 0.6526 0.1983 0.7305 Depolar (U) -- 0.7898 0.3309 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 0.05 -0.08 0.02 0.00 0.04 -0.01 2 1 -0.12 0.32 -0.04 0.12 -0.32 0.04 0.21 -0.08 0.00 3 1 0.04 -0.04 -0.25 -0.01 0.03 0.25 -0.38 0.03 0.13 4 6 0.05 0.00 0.10 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.21 0.00 0.07 -0.31 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.03 -0.08 -0.02 0.05 0.08 0.02 0.00 -0.03 -0.01 7 1 -0.12 -0.32 -0.04 0.12 0.32 0.04 0.21 0.08 0.00 8 1 0.04 0.04 -0.25 -0.01 -0.03 0.25 -0.38 -0.03 0.13 9 6 0.00 0.09 0.04 -0.05 0.09 0.02 0.00 -0.03 -0.01 10 1 -0.06 0.39 0.06 -0.12 0.32 0.04 -0.21 0.08 -0.01 11 1 0.03 -0.04 0.30 0.01 -0.03 0.25 0.38 -0.03 0.13 12 6 0.00 0.00 -0.14 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.05 0.00 -0.13 0.31 0.00 -0.04 0.23 0.00 0.07 14 6 0.00 -0.09 0.04 -0.05 -0.09 0.02 0.00 0.03 -0.01 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 0.30 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.3224 872.1168 886.0272 Red. masses -- 1.2602 1.4575 1.0882 Frc consts -- 0.5559 0.6531 0.5033 IR Inten -- 15.9171 71.6779 7.3471 Raman Activ -- 1.1411 6.2474 0.6221 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 1 -0.37 0.12 0.03 -0.12 0.02 0.02 0.18 -0.18 -0.02 3 1 -0.29 -0.06 -0.04 0.38 0.01 -0.04 -0.37 0.07 0.20 4 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 -0.06 0.00 0.38 0.00 -0.09 0.00 -0.09 0.00 6 6 0.04 0.03 -0.03 0.03 0.03 0.02 -0.01 0.02 0.03 7 1 0.37 0.12 -0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.01 8 1 0.29 -0.06 0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 9 6 -0.04 0.03 -0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 10 1 -0.37 0.12 -0.03 -0.12 0.02 -0.02 0.19 -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 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 -0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 14 6 0.04 0.03 0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 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 -- 981.1740 1085.1496 1105.8322 Red. masses -- 1.2293 1.0424 1.8276 Frc consts -- 0.6972 0.7232 1.3167 IR Inten -- 0.0000 0.0000 2.6505 Raman Activ -- 0.7817 3.8279 7.1098 Depolar (P) -- 0.7500 0.7500 0.0494 Depolar (U) -- 0.8571 0.8571 0.0941 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 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 3 1 0.27 -0.11 -0.19 0.25 0.15 0.15 -0.18 0.20 0.23 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 8 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 9 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 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 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -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 -0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2161 1131.1270 1160.6019 Red. masses -- 1.0767 1.9131 1.2593 Frc consts -- 0.7946 1.4421 0.9994 IR Inten -- 0.2048 26.4845 0.1561 Raman Activ -- 0.0001 0.1123 19.3465 Depolar (P) -- 0.6995 0.7500 0.3188 Depolar (U) -- 0.8232 0.8571 0.4835 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 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 3 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.35 0.20 0.10 4 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.12 0.00 0.00 6 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 7 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 8 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.35 -0.20 0.10 9 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 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 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 14 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 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 -- 1162.5342 1188.2108 1198.0271 Red. masses -- 1.2212 1.2191 1.2364 Frc consts -- 0.9724 1.0141 1.0456 IR Inten -- 31.4783 0.0001 0.0003 Raman Activ -- 2.9787 5.4358 6.9335 Depolar (P) -- 0.7497 0.1515 0.7500 Depolar (U) -- 0.8569 0.2631 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 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 3 1 0.35 0.07 -0.02 0.03 0.06 0.02 0.33 0.05 -0.04 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 6 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 7 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 8 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 9 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 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 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 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 -- 1218.3569 1396.3559 1403.1137 Red. masses -- 1.2706 1.4489 2.0931 Frc consts -- 1.1112 1.6645 2.4279 IR Inten -- 20.4042 3.5235 2.1118 Raman Activ -- 3.2370 7.0414 2.6063 Depolar (P) -- 0.7500 0.7500 0.7499 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 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.42 -0.07 3 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.42 -0.07 8 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 9 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 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 -0.10 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 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 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6604 1423.4012 1582.9328 Red. masses -- 1.8762 1.3470 1.3355 Frc consts -- 2.2216 1.6080 1.9716 IR Inten -- 0.1056 0.0001 10.4224 Raman Activ -- 9.9442 8.9045 0.0174 Depolar (P) -- 0.0499 0.7500 0.7497 Depolar (U) -- 0.0951 0.8571 0.8569 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 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 3 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 0.00 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 6 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 7 1 -0.20 0.39 -0.06 0.03 -0.19 0.05 -0.01 -0.15 -0.03 8 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 9 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 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 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 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 -- 1599.7047 1671.4363 1687.0168 Red. masses -- 1.1984 1.2691 1.5044 Frc consts -- 1.8069 2.0889 2.5225 IR Inten -- 0.0001 0.5745 0.1056 Raman Activ -- 9.3562 3.5385 23.3663 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 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.09 0.31 -0.05 3 1 0.03 0.19 0.31 0.03 0.16 0.33 -0.06 0.06 0.24 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.08 0.03 7 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.10 0.36 0.06 8 1 -0.03 0.19 -0.31 0.03 -0.16 0.33 0.06 0.09 -0.30 9 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.08 0.03 10 1 0.05 -0.26 -0.03 -0.04 0.32 0.06 -0.10 0.36 0.06 11 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 0.09 -0.30 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 14 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.02 -0.07 -0.02 15 1 -0.05 -0.26 0.03 -0.04 -0.32 0.06 0.09 0.31 -0.05 16 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.06 0.24 31 32 33 A A A Frequencies -- 1687.1511 1747.4743 3301.9683 Red. masses -- 1.2414 2.8530 1.0712 Frc consts -- 2.0820 5.1330 6.8812 IR Inten -- 8.4310 0.0000 0.4491 Raman Activ -- 10.5884 22.3210 20.7590 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 2 1 0.07 -0.34 0.06 0.01 -0.30 0.08 0.00 0.01 0.19 3 1 -0.01 -0.16 -0.35 0.01 0.00 -0.20 -0.05 0.22 -0.13 4 6 -0.02 -0.01 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 5 1 0.00 0.02 -0.04 0.00 0.38 0.00 0.10 0.00 0.55 6 6 0.01 -0.05 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 7 1 0.06 0.30 0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 8 1 -0.02 0.15 -0.31 -0.01 0.00 0.20 -0.05 -0.22 -0.13 9 6 -0.01 -0.05 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 10 1 -0.06 0.30 0.06 -0.01 0.30 0.07 0.00 0.01 -0.19 11 1 0.02 0.15 -0.31 -0.01 0.00 -0.20 -0.05 0.21 0.13 12 6 0.02 -0.01 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 13 1 0.00 0.02 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 14 6 0.00 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.07 -0.34 0.06 0.01 0.30 -0.07 0.00 -0.01 -0.18 16 1 0.01 -0.16 -0.35 0.01 0.00 0.20 -0.05 -0.21 0.13 34 35 36 A A A Frequencies -- 3302.8869 3307.2337 3308.9600 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8063 6.9703 6.9359 IR Inten -- 0.0000 27.4056 31.0362 Raman Activ -- 26.9428 77.7487 2.1214 Depolar (P) -- 0.7500 0.6993 0.7491 Depolar (U) -- 0.8571 0.8230 0.8566 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 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 3 1 -0.05 0.26 -0.16 -0.03 0.14 -0.09 0.03 -0.17 0.10 4 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.03 5 1 0.00 0.00 0.00 0.11 0.00 0.65 0.07 0.00 0.39 6 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.35 8 1 0.05 0.26 0.16 -0.03 -0.14 -0.09 0.03 0.17 0.10 9 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 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 -0.17 -0.10 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.42 14 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 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 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5150 3324.6422 3379.8354 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8456 6.9315 7.5048 IR Inten -- 30.9056 1.1312 0.0000 Raman Activ -- 0.2722 361.6307 23.5102 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1455 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 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 3 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.22 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 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 8 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 9 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 10 1 0.00 -0.02 0.36 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 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 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 -- 3383.9305 3396.8717 3403.6946 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5213 7.5733 7.6032 IR Inten -- 1.5720 12.5681 40.0510 Raman Activ -- 36.0196 91.9653 97.8630 Depolar (P) -- 0.7500 0.7500 0.6037 Depolar (U) -- 0.8571 0.8571 0.7529 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 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 3 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 8 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 9 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95037 480.19003 758.21413 X 1.00000 0.00004 0.00001 Y -0.00004 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 0.18037 0.11423 Rotational constants (GHZ): 4.53509 3.75839 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.0 (Joules/Mol) 95.30115 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.59 549.57 568.57 635.82 660.95 (Kelvin) 661.78 711.21 1235.21 1245.00 1254.78 1274.79 1411.69 1561.29 1591.04 1610.30 1627.44 1669.85 1672.63 1709.57 1723.69 1752.94 2009.04 2018.77 2039.69 2047.95 2277.48 2301.62 2404.82 2427.24 2427.43 2514.22 4750.79 4752.11 4758.37 4760.85 4773.16 4783.41 4862.82 4868.72 4887.33 4897.15 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157501 Thermal correction to Enthalpy= 0.158445 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445302 Sum of electronic and thermal Enthalpies= -231.444358 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.833 21.560 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.599 8.939 Vibration 1 0.620 1.897 2.605 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.672 Q Log10(Q) Ln(Q) Total Bot 0.257913D-56 -56.588526 -130.299897 Total V=0 0.185192D+14 13.267621 30.549827 Vib (Bot) 0.647609D-69 -69.188687 -159.312839 Vib (Bot) 1 0.130276D+01 0.114863 0.264482 Vib (Bot) 2 0.472693D+00 -0.325421 -0.749310 Vib (Bot) 3 0.452612D+00 -0.344274 -0.792720 Vib (Bot) 4 0.390587D+00 -0.408282 -0.940104 Vib (Bot) 5 0.370444D+00 -0.431277 -0.993052 Vib (Bot) 6 0.369802D+00 -0.432031 -0.994788 Vib (Bot) 7 0.334157D+00 -0.476049 -1.096144 Vib (V=0) 0.465008D+01 0.667460 1.536884 Vib (V=0) 1 0.189541D+01 0.277703 0.639436 Vib (V=0) 2 0.118807D+01 0.074842 0.172329 Vib (V=0) 3 0.117443D+01 0.069828 0.160784 Vib (V=0) 4 0.113447D+01 0.054795 0.126170 Vib (V=0) 5 0.112228D+01 0.050100 0.115360 Vib (V=0) 6 0.112189D+01 0.049952 0.115019 Vib (V=0) 7 0.110138D+01 0.041938 0.096566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136258D+06 5.134363 11.822309 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030860 -0.000046865 -0.000031882 2 1 -0.000009317 -0.000010853 -0.000007959 3 1 0.000002717 0.000000510 0.000004558 4 6 -0.000098394 0.000032100 0.000013308 5 1 -0.000001644 0.000008391 0.000023897 6 6 0.000095326 -0.000001238 -0.000001108 7 1 -0.000011825 0.000009778 -0.000008752 8 1 -0.000023793 -0.000004161 -0.000004161 9 6 -0.000020528 -0.000031182 -0.000063424 10 1 0.000017801 -0.000005944 0.000014029 11 1 0.000014426 0.000008785 -0.000003443 12 6 -0.000034139 0.000080323 0.000106703 13 1 -0.000032356 -0.000002721 -0.000004053 14 6 0.000049550 -0.000040917 -0.000036092 15 1 0.000004684 0.000006899 -0.000006411 16 1 0.000016632 -0.000002904 0.000004790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106703 RMS 0.000034816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061996 RMS 0.000016858 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 0.00295 0.00918 0.01562 0.01653 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04921 0.04995 0.05484 0.05885 0.06443 Eigenvalues --- 0.06456 0.06620 0.06644 0.06914 0.07534 Eigenvalues --- 0.08521 0.08738 0.10152 0.13074 0.13194 Eigenvalues --- 0.14243 0.16298 0.22105 0.38553 0.38609 Eigenvalues --- 0.38961 0.39089 0.39276 0.39610 0.39768 Eigenvalues --- 0.39804 0.39883 0.40185 0.40264 0.48016 Eigenvalues --- 0.48493 0.57777 Eigenvectors required to have negative eigenvalues: R8 R16 R5 R11 R13 1 0.55522 -0.55516 -0.15001 -0.15001 0.14998 R3 D8 D28 D1 D22 1 0.14996 -0.11751 0.11740 -0.11738 0.11738 Angle between quadratic step and forces= 65.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042561 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61053 -0.00006 0.00000 0.00002 0.00002 2.61055 R4 2.03408 -0.00002 0.00000 -0.00004 -0.00004 2.03404 R5 2.61062 -0.00002 0.00000 -0.00007 -0.00007 2.61055 R6 2.03001 0.00000 0.00000 0.00003 0.00003 2.03003 R7 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R8 4.04415 -0.00001 0.00000 -0.00016 -0.00016 4.04398 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R11 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R12 2.03406 -0.00002 0.00000 -0.00002 -0.00002 2.03404 R13 2.61057 -0.00006 0.00000 -0.00002 -0.00002 2.61055 R14 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R15 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R16 4.04475 0.00003 0.00000 -0.00077 -0.00077 4.04398 A1 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A2 2.07455 0.00000 0.00000 -0.00016 -0.00016 2.07439 A3 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A4 2.04998 -0.00003 0.00000 -0.00009 -0.00009 2.04989 A5 2.12376 0.00005 0.00000 0.00003 0.00003 2.12379 A6 2.04998 -0.00003 0.00000 -0.00008 -0.00008 2.04989 A7 2.07461 0.00000 0.00000 -0.00022 -0.00022 2.07439 A8 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A9 1.80425 0.00000 0.00000 0.00017 0.00017 1.80442 A10 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A11 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A12 1.76384 0.00002 0.00000 0.00022 0.00022 1.76406 A13 1.59503 0.00001 0.00000 0.00009 0.00009 1.59512 A14 1.76384 0.00001 0.00000 0.00022 0.00022 1.76406 A15 1.80434 0.00000 0.00000 0.00007 0.00007 1.80442 A16 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 A17 2.07419 0.00000 0.00000 0.00020 0.00020 2.07439 A18 2.08842 -0.00001 0.00000 -0.00032 -0.00032 2.08810 A19 2.05028 -0.00003 0.00000 -0.00038 -0.00038 2.04989 A20 2.12327 0.00006 0.00000 0.00052 0.00052 2.12379 A21 2.05030 -0.00003 0.00000 -0.00041 -0.00041 2.04989 A22 2.07427 0.00000 0.00000 0.00012 0.00012 2.07439 A23 2.08840 -0.00001 0.00000 -0.00031 -0.00031 2.08810 A24 2.00175 0.00000 0.00000 -0.00009 -0.00009 2.00165 A25 1.59492 0.00000 0.00000 0.00020 0.00020 1.59512 A26 1.76403 0.00000 0.00000 0.00003 0.00003 1.76406 A27 1.80410 0.00000 0.00000 0.00032 0.00032 1.80442 A28 1.80427 -0.00001 0.00000 0.00015 0.00015 1.80442 A29 1.59493 0.00000 0.00000 0.00019 0.00019 1.59512 A30 1.76383 0.00002 0.00000 0.00023 0.00023 1.76406 D1 2.91445 0.00000 0.00000 -0.00041 -0.00041 2.91404 D2 -0.60012 -0.00002 0.00000 -0.00087 -0.00087 -0.60100 D3 0.30359 0.00000 0.00000 0.00020 0.00020 0.30379 D4 3.07220 -0.00002 0.00000 -0.00026 -0.00026 3.07194 D5 0.60079 0.00002 0.00000 0.00021 0.00021 0.60100 D6 -3.07172 0.00000 0.00000 -0.00022 -0.00022 -3.07194 D7 -1.13035 0.00002 0.00000 0.00021 0.00021 -1.13015 D8 -2.91378 0.00000 0.00000 -0.00025 -0.00025 -2.91403 D9 -0.30311 -0.00002 0.00000 -0.00068 -0.00068 -0.30379 D10 1.63826 0.00000 0.00000 -0.00025 -0.00025 1.63801 D11 2.09578 0.00000 0.00000 0.00091 0.00091 2.09669 D12 -2.17160 0.00001 0.00000 0.00090 0.00090 -2.17070 D13 -0.00067 0.00000 0.00000 0.00067 0.00067 0.00000 D14 -0.00112 0.00001 0.00000 0.00112 0.00112 0.00000 D15 2.01469 0.00001 0.00000 0.00111 0.00111 2.01580 D16 -2.09757 0.00001 0.00000 0.00088 0.00088 -2.09669 D17 -2.01696 0.00001 0.00000 0.00116 0.00116 -2.01580 D18 -0.00114 0.00001 0.00000 0.00114 0.00114 0.00000 D19 2.16979 0.00001 0.00000 0.00091 0.00091 2.17070 D20 -1.63801 0.00000 0.00000 0.00001 0.00001 -1.63800 D21 1.13105 -0.00002 0.00000 -0.00090 -0.00090 1.13015 D22 2.91424 0.00000 0.00000 -0.00021 -0.00021 2.91404 D23 -0.59988 -0.00003 0.00000 -0.00112 -0.00112 -0.60100 D24 0.30361 0.00001 0.00000 0.00018 0.00018 0.30379 D25 3.07267 -0.00001 0.00000 -0.00073 -0.00073 3.07194 D26 0.60015 0.00001 0.00000 0.00085 0.00085 0.60100 D27 -3.07219 0.00001 0.00000 0.00025 0.00025 -3.07194 D28 -2.91399 -0.00001 0.00000 -0.00005 -0.00005 -2.91404 D29 -0.30314 -0.00001 0.00000 -0.00065 -0.00065 -0.30379 D30 -1.63797 0.00000 0.00000 -0.00004 -0.00004 -1.63801 D31 1.13064 -0.00002 0.00000 -0.00049 -0.00049 1.13015 D32 2.09668 -0.00001 0.00000 0.00001 0.00001 2.09669 D33 0.00019 -0.00001 0.00000 -0.00019 -0.00019 0.00000 D34 -2.01563 -0.00001 0.00000 -0.00017 -0.00017 -2.01580 D35 -2.17069 0.00000 0.00000 -0.00001 -0.00001 -2.17070 D36 2.01601 0.00000 0.00000 -0.00022 -0.00022 2.01580 D37 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D38 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D39 -2.09655 0.00000 0.00000 -0.00013 -0.00013 -2.09669 D40 2.17081 -0.00001 0.00000 -0.00011 -0.00011 2.17070 D41 -1.13064 0.00002 0.00000 0.00049 0.00049 -1.13015 D42 1.63841 0.00000 0.00000 -0.00041 -0.00041 1.63801 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 18 15:59:37 2012.