Entering Link 1 = C:\G03W\l1.exe PID= 4272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\REACPROD_ TSOPTFREQ_BOATQST3.chk ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=203/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=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=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95654 -0.21897 0.14666 C -1.87046 0.45421 -0.1693 C -0.54393 -0.16988 -0.52727 C 0.54393 0.16988 0.52727 C 1.87046 -0.45421 0.1693 C 2.95654 0.21897 -0.14666 H -3.87309 0.27463 0.4082 H -1.89061 1.53096 -0.16574 H 1.89061 -1.53096 0.16574 H 2.97526 1.29345 -0.15348 H 3.87309 -0.27463 -0.4082 H -2.97526 -1.29345 0.15348 H -0.21027 0.19697 -1.49295 H -0.64951 -1.24691 -0.60218 H 0.64951 1.24691 0.60218 H 0.21027 -0.19697 1.49295 -------------- ReacProd_TSOpt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54393 0.16988 0.52727 C 1.87046 -0.45421 0.1693 C 2.95654 0.21897 -0.14666 C -2.95654 -0.21897 0.14666 C -1.87046 0.45421 -0.1693 C -0.54393 -0.16988 -0.52727 H 0.21027 -0.19697 1.49295 H 1.89061 -1.53096 0.16574 H -1.89061 1.53096 -0.16574 H -0.64951 -1.24691 -0.60218 H -0.21027 0.19697 -1.49295 H 0.64951 1.24691 0.60218 H 3.87309 -0.27463 -0.4082 H 2.97526 1.29345 -0.15348 H -2.97526 -1.29345 0.15348 H -3.87309 0.27463 0.4082 --------------------------- REACPROD_TSOPTFREQ_BOATQST3 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06804 -1.20667 0.17844 C 1.38934 -0.00052 -0.41388 C 1.06909 1.20594 0.17835 C -1.06824 1.2069 0.17826 C -1.38917 0.00051 -0.41374 C -1.06913 -1.20616 0.1782 H 1.27413 -2.12441 -0.33996 H 1.56787 -0.00063 -1.47544 H -1.56666 0.00059 -1.47552 H -1.09644 -1.28138 1.24954 H -1.27587 -2.12341 -0.34082 H 1.09505 -1.28131 1.24981 H 1.27602 2.12346 -0.34007 H 1.0961 1.28063 1.24972 H -1.0954 1.28205 1.24961 H -1.27437 2.12436 -0.34065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3163 1.5091 estimate D2E/DX2 ! ! R2 R(1,7) 1.074 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0743 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.3816 1.5091 1.3163 estimate D2E/DX2 ! ! R5 R(2,8) 1.0765 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.1373 1.5527 5.9365 estimate D2E/DX2 ! ! R7 R(3,13) 1.074 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0743 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.3816 1.5091 1.3163 estimate D2E/DX2 ! ! R10 R(4,15) 1.0743 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.074 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.3816 1.3163 1.5091 estimate D2E/DX2 ! ! R13 R(5,9) 1.0765 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0743 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.074 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.1372 5.9365 1.5527 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.6326 121.8619 109.9646 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.8388 121.8191 109.9634 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.6556 116.3187 107.699 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6448 124.8019 124.8019 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4679 119.677 115.5127 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4682 115.5127 119.677 estimate D2E/DX2 ! ! A7 A(2,3,4) 103.4248 111.3624 29.3729 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.633 109.9646 121.8619 estimate D2E/DX2 ! ! A9 A(2,3,14) 118.8401 109.9634 121.8191 estimate D2E/DX2 ! ! A10 A(4,3,13) 101.085 108.3532 145.9601 estimate D2E/DX2 ! ! A11 A(4,3,14) 91.441 109.4109 95.2453 estimate D2E/DX2 ! ! A12 A(13,3,14) 114.6548 107.699 116.3187 estimate D2E/DX2 ! ! A13 A(3,4,5) 103.4095 111.3624 29.3729 estimate D2E/DX2 ! ! A14 A(3,4,15) 91.4478 109.4109 95.2453 estimate D2E/DX2 ! ! A15 A(3,4,16) 101.0888 108.3532 145.9601 estimate D2E/DX2 ! ! A16 A(5,4,15) 118.8493 109.9634 121.8191 estimate D2E/DX2 ! ! A17 A(5,4,16) 119.6232 109.9646 121.8619 estimate D2E/DX2 ! ! A18 A(15,4,16) 114.659 107.699 116.3187 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.6827 124.8019 124.8019 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.4427 115.5127 119.677 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.4411 119.677 115.5127 estimate D2E/DX2 ! ! A22 A(5,6,10) 118.8498 121.8191 109.9634 estimate D2E/DX2 ! ! A23 A(5,6,11) 119.621 121.8619 109.9646 estimate D2E/DX2 ! ! A24 A(10,6,11) 114.6597 116.3187 107.699 estimate D2E/DX2 ! ! A25 A(2,1,6) 103.4323 29.3729 111.3624 estimate D2E/DX2 ! ! A26 A(6,1,7) 101.0722 145.9601 108.3532 estimate D2E/DX2 ! ! A27 A(6,1,12) 91.4479 95.2453 109.4109 estimate D2E/DX2 ! ! A28 A(1,6,5) 103.409 29.3729 111.3624 estimate D2E/DX2 ! ! A29 A(1,6,10) 91.4498 95.2453 109.4109 estimate D2E/DX2 ! ! A30 A(1,6,11) 101.0897 145.9601 108.3532 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 175.9879 179.0672 -125.22 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 17.3917 0.1732 55.8447 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -34.5719 -1.158 -6.7897 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.832 179.948 174.2751 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -64.6945 -114.6602 -26.8284 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -175.9905 125.22 -179.0672 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 34.5678 6.7897 1.158 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 93.9016 64.2751 152.0656 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -17.3944 -55.8447 -0.1732 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -166.8361 -174.2751 -179.948 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0139 -180.0 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 120.1605 -58.229 -23.6042 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -124.3564 58.9332 135.0308 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 124.3996 -58.9332 -135.0308 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -115.4538 62.8378 21.365 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0293 -180.0 180.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -120.1237 58.229 23.6042 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0229 180.0 180.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 115.506 -62.8378 -21.365 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 64.6919 114.6602 26.8284 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -93.855 -64.2751 -152.0656 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -34.5723 -6.7897 -1.158 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 166.8807 174.2751 179.948 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 175.9772 -125.22 179.0672 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 17.4303 55.8447 0.1732 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 34.5792 1.158 6.7897 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -175.9723 -179.0672 125.22 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -166.8735 -179.948 -174.2751 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -17.425 -0.1732 -55.8447 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 64.7027 26.8284 114.6602 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -93.8935 -152.0656 -64.2751 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0236 180.0 -180.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -120.1713 23.6042 58.229 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 124.3445 -135.0308 -58.9332 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -124.4065 135.0308 58.9332 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 115.4459 -21.365 -62.8378 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -0.0384 180.0 -180.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 120.1159 -23.6042 -58.229 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -0.0317 180.0 180.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -115.516 21.365 62.8378 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -64.6873 -26.8284 -114.6602 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 93.86 152.0656 64.2751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068037 -1.206669 0.178435 2 6 0 1.389337 -0.000519 -0.413882 3 6 0 1.069094 1.205936 0.178351 4 6 0 -1.068242 1.206904 0.178263 5 6 0 -1.389171 0.000514 -0.413744 6 6 0 -1.069126 -1.206155 0.178204 7 1 0 1.274128 -2.124413 -0.339956 8 1 0 1.567871 -0.000634 -1.475435 9 1 0 -1.566662 0.000592 -1.475515 10 1 0 -1.096441 -1.281376 1.249540 11 1 0 -1.275870 -2.123406 -0.340821 12 1 0 1.095049 -1.281310 1.249813 13 1 0 1.276019 2.123460 -0.340069 14 1 0 1.096100 1.280626 1.249722 15 1 0 -1.095396 1.282048 1.249609 16 1 0 -1.274368 2.124356 -0.340646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381619 0.000000 3 C 2.412605 1.381604 0.000000 4 C 3.223201 2.801464 2.137336 0.000000 5 C 2.801042 2.778508 2.801194 1.381609 0.000000 6 C 2.137163 2.801458 3.223378 2.413059 1.381623 7 H 1.073991 2.128301 3.376671 4.105231 3.407920 8 H 2.107045 1.076461 2.107035 3.337957 3.141860 9 H 3.336865 3.140859 3.336965 2.106797 1.076504 10 H 2.416156 3.253715 3.467522 2.709237 2.120247 11 H 2.569812 3.408125 4.105230 3.376910 2.128190 12 H 1.074315 2.120121 2.708338 3.466880 3.252975 13 H 3.376664 2.128280 1.073977 2.569884 3.408162 14 H 2.708335 2.120118 1.074311 2.416161 3.253057 15 H 3.467213 3.253625 2.416279 1.074321 2.120230 16 H 4.105123 3.408193 2.569955 1.073998 2.128198 6 7 8 9 10 6 C 0.000000 7 H 2.569538 0.000000 8 H 3.337897 2.426115 0.000000 9 H 2.106791 3.724947 3.134533 0.000000 10 H 1.074321 2.976039 4.020491 3.048028 0.000000 11 H 1.074002 2.549998 3.725637 2.425584 1.808441 12 H 2.416122 1.808385 3.048060 4.019377 2.191490 13 H 4.105441 4.247873 2.426110 3.725136 4.443909 14 H 3.467050 3.762055 3.048061 4.019416 3.372105 15 H 2.709198 4.443573 4.020464 3.048036 2.563424 16 H 3.376927 4.954480 3.725809 2.425642 3.762893 11 12 13 14 15 11 H 0.000000 12 H 2.976659 0.000000 13 H 4.954595 3.762038 0.000000 14 H 4.443366 2.561936 1.808363 0.000000 15 H 3.762865 3.371773 2.976350 2.191496 0.000000 16 H 4.247762 4.443226 2.550387 2.976620 1.808432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068038 -1.206668 0.178435 2 6 0 1.389337 -0.000518 -0.413882 3 6 0 1.069093 1.205937 0.178351 4 6 0 -1.068243 1.206903 0.178263 5 6 0 -1.389171 0.000513 -0.413744 6 6 0 -1.069125 -1.206156 0.178204 7 1 0 1.274129 -2.124412 -0.339956 8 1 0 1.567871 -0.000633 -1.475435 9 1 0 -1.566662 0.000591 -1.475515 10 1 0 -1.096440 -1.281377 1.249540 11 1 0 -1.275869 -2.123407 -0.340821 12 1 0 1.095050 -1.281309 1.249813 13 1 0 1.276018 2.123461 -0.340069 14 1 0 1.096099 1.280627 1.249722 15 1 0 -1.095397 1.282047 1.249609 16 1 0 -1.274369 2.124355 -0.340646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347405 3.7641407 2.3822300 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 228.8830233929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801173 A.U. after 11 cycles Convg = 0.5444D-08 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16865 -11.16837 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09249 -1.03895 -0.94487 -0.87841 Alpha occ. eigenvalues -- -0.77594 -0.72495 -0.66476 -0.62724 -0.61206 Alpha occ. eigenvalues -- -0.56330 -0.54067 -0.52312 -0.50427 -0.48521 Alpha occ. eigenvalues -- -0.47654 -0.31404 -0.29176 Alpha virt. eigenvalues -- 0.14523 0.17139 0.26431 0.28743 0.30570 Alpha virt. eigenvalues -- 0.31838 0.34085 0.35688 0.37634 0.38708 Alpha virt. eigenvalues -- 0.38930 0.42535 0.43035 0.48089 0.53525 Alpha virt. eigenvalues -- 0.59324 0.63303 0.84111 0.87193 0.96827 Alpha virt. eigenvalues -- 0.96904 0.98623 1.00504 1.01017 1.07034 Alpha virt. eigenvalues -- 1.08326 1.09488 1.13009 1.16191 1.18686 Alpha virt. eigenvalues -- 1.25676 1.25772 1.31736 1.32580 1.32638 Alpha virt. eigenvalues -- 1.36821 1.37293 1.37321 1.40834 1.41340 Alpha virt. eigenvalues -- 1.43860 1.46623 1.47385 1.61257 1.78578 Alpha virt. eigenvalues -- 1.84880 1.86792 1.97432 2.11141 2.63523 Alpha virt. eigenvalues -- 2.69694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343184 0.439195 -0.105949 -0.020065 -0.033243 0.081028 2 C 0.439195 5.282449 0.439258 -0.033215 -0.086438 -0.033219 3 C -0.105949 0.439258 5.343120 0.080958 -0.033223 -0.020056 4 C -0.020065 -0.033215 0.080958 5.343160 0.439263 -0.105791 5 C -0.033243 -0.086438 -0.033223 0.439263 5.282290 0.439179 6 C 0.081028 -0.033219 -0.020056 -0.105791 0.439179 5.343216 7 H 0.392418 -0.044177 0.003252 0.000121 0.000423 -0.009581 8 H -0.043450 0.407779 -0.043450 0.000475 -0.000302 0.000476 9 H 0.000478 -0.000296 0.000477 -0.043509 0.407783 -0.043514 10 H -0.016405 -0.000074 0.000334 0.000914 -0.054251 0.395159 11 H -0.009572 0.000422 0.000121 0.003249 -0.044199 0.392432 12 H 0.395187 -0.054274 0.000913 0.000334 -0.000080 -0.016415 13 H 0.003252 -0.044179 0.392423 -0.009567 0.000422 0.000121 14 H 0.000913 -0.054276 0.395187 -0.016410 -0.000080 0.000334 15 H 0.000334 -0.000075 -0.016398 0.395162 -0.054258 0.000914 16 H 0.000121 0.000421 -0.009564 0.392432 -0.044197 0.003249 7 8 9 10 11 12 1 C 0.392418 -0.043450 0.000478 -0.016405 -0.009572 0.395187 2 C -0.044177 0.407779 -0.000296 -0.000074 0.000422 -0.054274 3 C 0.003252 -0.043450 0.000477 0.000334 0.000121 0.000913 4 C 0.000121 0.000475 -0.043509 0.000914 0.003249 0.000334 5 C 0.000423 -0.000302 0.407783 -0.054251 -0.044199 -0.000080 6 C -0.009581 0.000476 -0.043514 0.395159 0.392432 -0.016415 7 H 0.468382 -0.002369 -0.000007 0.000230 -0.000088 -0.023501 8 H -0.002369 0.469735 0.000040 -0.000006 -0.000007 0.002372 9 H -0.000007 0.000040 0.469902 0.002375 -0.002375 -0.000006 10 H 0.000230 -0.000006 0.002375 0.477461 -0.023499 -0.001601 11 H -0.000088 -0.000007 -0.002375 -0.023499 0.468381 0.000231 12 H -0.023501 0.002372 -0.000006 -0.001601 0.000231 0.477462 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002372 -0.000006 -0.000071 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002375 0.001740 -0.000029 -0.000071 16 H -0.000001 -0.000007 -0.002374 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003252 0.000913 0.000334 0.000121 2 C -0.044179 -0.054276 -0.000075 0.000421 3 C 0.392423 0.395187 -0.016398 -0.009564 4 C -0.009567 -0.016410 0.395162 0.392432 5 C 0.000422 -0.000080 -0.054258 -0.044197 6 C 0.000121 0.000334 0.000914 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002372 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002374 10 H -0.000004 -0.000071 0.001740 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000071 -0.000004 13 H 0.468378 -0.023504 0.000230 -0.000087 14 H -0.023504 0.477464 -0.001600 0.000231 15 H 0.000230 -0.001600 0.477475 -0.023502 16 H -0.000087 0.000231 -0.023502 0.468378 Mulliken atomic charges: 1 1 C -0.427427 2 C -0.219302 3 C -0.427404 4 C -0.427512 5 C -0.219088 6 C -0.427531 7 H 0.214990 8 H 0.208718 9 H 0.208665 10 H 0.217729 11 H 0.214996 12 H 0.217740 13 H 0.214982 14 H 0.217738 15 H 0.217713 16 H 0.214993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005304 2 C -0.010584 3 C 0.005316 4 C 0.005194 5 C -0.010423 6 C 0.005194 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.4556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8295 YY= -35.7146 ZZ= -36.1458 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9329 YY= 3.1820 ZZ= 2.7508 XY= 0.0039 XZ= -0.0015 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0069 YYY= 0.0005 ZZZ= 1.4161 XYY= -0.0005 XXY= 0.0009 XXZ= -2.2440 XZZ= 0.0024 YZZ= -0.0003 YYZ= -1.4162 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.6107 YYYY= -307.8191 ZZZZ= -89.1428 XXXY= 0.0269 XXXZ= -0.0143 YYYX= 0.0106 YYYZ= 0.0010 ZZZX= -0.0056 ZZZY= 0.0002 XXYY= -116.4124 XXZZ= -75.9042 YYZZ= -68.2336 XXYZ= -0.0004 YYXZ= 0.0010 ZZXY= 0.0014 N-N= 2.288830233929D+02 E-N=-9.961118719296D+02 KE= 2.312137865115D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194752 -0.000030664 -0.000028292 2 6 0.000132930 0.000015909 0.000070513 3 6 0.000227389 -0.000006146 -0.000025909 4 6 -0.000218199 -0.000052709 0.000001035 5 6 -0.000119308 0.000022095 -0.000030873 6 6 -0.000174596 0.000040651 0.000009658 7 1 0.000027660 0.000034620 -0.000004073 8 1 -0.000096610 0.000000550 0.000063175 9 1 0.000054658 0.000002142 0.000085005 10 1 0.000015822 0.000032006 -0.000036595 11 1 -0.000009692 0.000036831 0.000006650 12 1 -0.000031784 0.000030387 -0.000032169 13 1 0.000014420 -0.000024922 -0.000013377 14 1 -0.000035073 -0.000031953 -0.000029805 15 1 0.000022692 -0.000032693 -0.000036720 16 1 -0.000005061 -0.000036104 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227389 RMS 0.000072785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223119 RMS 0.000044011 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.07679 0.01522 0.02411 0.02453 0.03763 Eigenvalues --- 0.04415 0.05055 0.05554 0.05665 0.06394 Eigenvalues --- 0.06679 0.06728 0.06769 0.06907 0.07404 Eigenvalues --- 0.00676 0.07984 0.08217 0.08283 0.08318 Eigenvalues --- 0.08815 0.09632 0.11746 0.14983 0.15002 Eigenvalues --- 0.15972 0.19312 0.22147 0.36420 0.36425 Eigenvalues --- 0.36689 0.36689 0.36690 0.36691 0.36729 Eigenvalues --- 0.36729 0.36730 0.36732 0.43649 0.46359 Eigenvalues --- 0.48225 0.488081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.02509 0.00173 0.00144 -0.02508 0.00000 R6 R7 R8 R9 R10 1 0.63346 -0.00173 -0.00144 -0.02511 -0.00144 R11 R12 R13 R14 R15 1 -0.00173 0.02510 0.00000 0.00144 0.00173 R16 A1 A2 A3 A4 1 -0.63343 0.02742 -0.04005 -0.02841 0.00000 A5 A6 A7 A8 A9 1 0.00269 -0.00270 -0.12241 -0.02740 0.04003 A10 A11 A12 A13 A14 1 0.06091 -0.00810 0.02841 -0.12243 -0.00807 A15 A16 A17 A18 A19 1 0.06089 0.04002 -0.02739 0.02840 0.00000 A20 A21 A22 A23 A24 1 -0.00271 0.00272 -0.04003 0.02740 -0.02841 A25 A26 A27 A28 A29 1 0.12242 -0.06092 0.00810 0.12242 0.00807 A30 D1 D2 D3 D4 1 -0.06088 0.08512 0.08567 -0.00763 -0.00709 D5 D6 D7 D8 D9 1 0.06178 0.08511 -0.00764 0.06233 0.08566 D10 D11 D12 D13 D14 1 -0.00709 0.00001 0.01883 0.05351 -0.05349 D15 D16 D17 D18 D19 1 -0.03467 0.00001 -0.01881 0.00000 0.03469 D20 D21 D22 D23 D24 1 -0.06177 -0.06232 0.00766 0.00711 -0.08509 D25 D26 D27 D28 D29 1 -0.08564 0.00766 -0.08509 0.00710 -0.08564 D30 D31 D32 D33 D34 1 0.06178 0.06233 -0.00001 0.01882 0.05351 D35 D36 D37 D38 D39 1 -0.05351 -0.03469 0.00001 -0.01882 0.00000 D40 D41 D42 1 0.03469 -0.06176 -0.06232 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02509 0.02509 0.00001 0.07679 2 R2 0.00173 0.00173 -0.00001 0.01522 3 R3 0.00144 0.00144 0.00003 0.02411 4 R4 -0.02508 -0.02508 -0.00001 0.02453 5 R5 0.00000 0.00000 0.00002 0.03763 6 R6 0.63346 0.63346 0.00000 0.04415 7 R7 -0.00173 -0.00173 0.00000 0.05055 8 R8 -0.00144 -0.00144 0.00000 0.05554 9 R9 -0.02511 -0.02511 -0.00001 0.05665 10 R10 -0.00144 -0.00144 0.00000 0.06394 11 R11 -0.00173 -0.00173 0.00000 0.06679 12 R12 0.02510 0.02510 0.00015 0.06728 13 R13 0.00000 0.00000 0.00001 0.06769 14 R14 0.00144 0.00144 0.00000 0.06907 15 R15 0.00173 0.00173 -0.00003 0.07404 16 R16 -0.63343 -0.63343 0.00000 0.00676 17 A1 0.02742 0.02742 0.00001 0.07984 18 A2 -0.04005 -0.04005 0.00000 0.08217 19 A3 -0.02841 -0.02841 0.00002 0.08283 20 A4 0.00000 0.00000 0.00000 0.08318 21 A5 0.00269 0.00269 0.00001 0.08815 22 A6 -0.00270 -0.00270 0.00000 0.09632 23 A7 -0.12241 -0.12241 -0.00004 0.11746 24 A8 -0.02740 -0.02740 0.00000 0.14983 25 A9 0.04003 0.04003 0.00000 0.15002 26 A10 0.06091 0.06091 -0.00002 0.15972 27 A11 -0.00810 -0.00810 -0.00001 0.19312 28 A12 0.02841 0.02841 -0.00003 0.22147 29 A13 -0.12243 -0.12243 -0.00005 0.36420 30 A14 -0.00807 -0.00807 -0.00004 0.36425 31 A15 0.06089 0.06089 -0.00001 0.36689 32 A16 0.04002 0.04002 -0.00003 0.36689 33 A17 -0.02739 -0.02739 -0.00002 0.36690 34 A18 0.02840 0.02840 -0.00002 0.36691 35 A19 0.00000 0.00000 -0.00001 0.36729 36 A20 -0.00271 -0.00271 -0.00002 0.36729 37 A21 0.00272 0.00272 -0.00001 0.36730 38 A22 -0.04003 -0.04003 -0.00001 0.36732 39 A23 0.02740 0.02740 -0.00001 0.43649 40 A24 -0.02841 -0.02841 0.00000 0.46359 41 A25 0.12242 0.12242 0.00001 0.48225 42 A26 -0.06092 -0.06092 -0.00009 0.48808 43 A27 0.00810 0.00810 0.000001000.00000 44 A28 0.12242 0.12242 0.000001000.00000 45 A29 0.00807 0.00807 0.000001000.00000 46 A30 -0.06088 -0.06088 0.000001000.00000 47 D1 0.08512 0.08512 0.000001000.00000 48 D2 0.08567 0.08567 0.000001000.00000 49 D3 -0.00763 -0.00763 0.000001000.00000 50 D4 -0.00709 -0.00709 0.000001000.00000 51 D5 0.06178 0.06178 0.000001000.00000 52 D6 0.08511 0.08511 0.000001000.00000 53 D7 -0.00764 -0.00764 0.000001000.00000 54 D8 0.06233 0.06233 0.000001000.00000 55 D9 0.08566 0.08566 0.000001000.00000 56 D10 -0.00709 -0.00709 0.000001000.00000 57 D11 0.00001 0.00001 0.000001000.00000 58 D12 0.01883 0.01883 0.000001000.00000 59 D13 0.05351 0.05351 0.000001000.00000 60 D14 -0.05349 -0.05349 0.000001000.00000 61 D15 -0.03467 -0.03467 0.000001000.00000 62 D16 0.00001 0.00001 0.000001000.00000 63 D17 -0.01881 -0.01881 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.03469 0.03469 0.000001000.00000 66 D20 -0.06177 -0.06177 0.000001000.00000 67 D21 -0.06232 -0.06232 0.000001000.00000 68 D22 0.00766 0.00766 0.000001000.00000 69 D23 0.00711 0.00711 0.000001000.00000 70 D24 -0.08509 -0.08509 0.000001000.00000 71 D25 -0.08564 -0.08564 0.000001000.00000 72 D26 0.00766 0.00766 0.000001000.00000 73 D27 -0.08509 -0.08509 0.000001000.00000 74 D28 0.00710 0.00710 0.000001000.00000 75 D29 -0.08564 -0.08564 0.000001000.00000 76 D30 0.06178 0.06178 0.000001000.00000 77 D31 0.06233 0.06233 0.000001000.00000 78 D32 -0.00001 -0.00001 0.000001000.00000 79 D33 0.01882 0.01882 0.000001000.00000 80 D34 0.05351 0.05351 0.000001000.00000 81 D35 -0.05351 -0.05351 0.000001000.00000 82 D36 -0.03469 -0.03469 0.000001000.00000 83 D37 0.00001 0.00001 0.000001000.00000 84 D38 -0.01882 -0.01882 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.03469 0.03469 0.000001000.00000 87 D41 -0.06176 -0.06176 0.000001000.00000 88 D42 -0.06232 -0.06232 0.000001000.00000 RFO step: Lambda0=7.679056489D-02 Lambda=-4.78993776D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.03994504 RMS(Int)= 0.00046458 Iteration 2 RMS(Cart)= 0.00079476 RMS(Int)= 0.00012185 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61088 -0.00007 0.00000 -0.00753 -0.00753 2.60335 R2 2.02955 -0.00002 0.00000 -0.00052 -0.00052 2.02903 R3 2.03016 -0.00003 0.00000 -0.00043 -0.00043 2.02973 R4 2.61085 -0.00009 0.00000 0.00753 0.00753 2.61838 R5 2.03422 -0.00008 0.00000 0.00000 0.00000 2.03422 R6 4.03898 0.00022 0.00000 -0.19004 -0.19002 3.84896 R7 2.02952 -0.00001 0.00000 0.00052 0.00052 2.03004 R8 2.03015 -0.00003 0.00000 0.00043 0.00043 2.03058 R9 2.61086 -0.00011 0.00000 0.00753 0.00754 2.61840 R10 2.03017 -0.00004 0.00000 0.00043 0.00043 2.03060 R11 2.02956 -0.00003 0.00000 0.00052 0.00052 2.03008 R12 2.61089 -0.00008 0.00000 -0.00753 -0.00753 2.60335 R13 2.03430 -0.00009 0.00000 0.00000 0.00000 2.03430 R14 2.03017 -0.00004 0.00000 -0.00043 -0.00043 2.02974 R15 2.02957 -0.00003 0.00000 -0.00052 -0.00052 2.02905 R16 4.03865 0.00021 0.00000 0.19003 0.19002 4.22867 A1 2.08798 -0.00001 0.00000 -0.00823 -0.00822 2.07976 A2 2.07413 -0.00001 0.00000 0.01202 0.01177 2.08590 A3 2.00112 0.00002 0.00000 0.00852 0.00844 2.00956 A4 2.12310 -0.00001 0.00000 0.00000 0.00006 2.12317 A5 2.05020 0.00000 0.00000 -0.00081 -0.00083 2.04937 A6 2.05021 0.00000 0.00000 0.00081 0.00078 2.05099 A7 1.80510 0.00001 0.00000 0.03672 0.03682 1.84192 A8 2.08799 0.00000 0.00000 0.00822 0.00821 2.09620 A9 2.07415 -0.00001 0.00000 -0.01201 -0.01225 2.06190 A10 1.76427 0.00001 0.00000 -0.01827 -0.01854 1.74572 A11 1.59595 -0.00003 0.00000 0.00243 0.00253 1.59847 A12 2.00110 0.00002 0.00000 -0.00852 -0.00860 1.99251 A13 1.80484 0.00003 0.00000 0.03673 0.03683 1.84166 A14 1.59607 -0.00003 0.00000 0.00242 0.00252 1.59858 A15 1.76433 0.00001 0.00000 -0.01827 -0.01854 1.74580 A16 2.07431 0.00000 0.00000 -0.01201 -0.01225 2.06207 A17 2.08782 -0.00002 0.00000 0.00822 0.00821 2.09603 A18 2.00118 0.00002 0.00000 -0.00852 -0.00859 1.99258 A19 2.12376 -0.00004 0.00000 0.00000 0.00007 2.12383 A20 2.04976 0.00001 0.00000 0.00081 0.00078 2.05055 A21 2.04973 0.00002 0.00000 -0.00082 -0.00084 2.04889 A22 2.07432 0.00000 0.00000 0.01201 0.01176 2.08608 A23 2.08778 -0.00002 0.00000 -0.00822 -0.00822 2.07956 A24 2.00119 0.00002 0.00000 0.00852 0.00844 2.00963 A25 1.80523 0.00000 0.00000 -0.03673 -0.03664 1.76859 A26 1.76404 0.00003 0.00000 0.01827 0.01802 1.78206 A27 1.59607 -0.00002 0.00000 -0.00243 -0.00233 1.59373 A28 1.80483 0.00004 0.00000 -0.03673 -0.03664 1.76819 A29 1.59610 -0.00003 0.00000 -0.00242 -0.00232 1.59378 A30 1.76435 0.00000 0.00000 0.01826 0.01801 1.78236 D1 3.07157 0.00000 0.00000 -0.02554 -0.02541 3.04616 D2 0.30354 0.00004 0.00000 -0.02570 -0.02560 0.27794 D3 -0.60339 0.00000 0.00000 0.00229 0.00238 -0.60101 D4 2.91177 0.00004 0.00000 0.00213 0.00219 2.91396 D5 -1.12913 0.00003 0.00000 -0.01853 -0.01840 -1.14753 D6 -3.07161 0.00001 0.00000 -0.02553 -0.02567 -3.09728 D7 0.60332 0.00000 0.00000 0.00229 0.00219 0.60551 D8 1.63889 -0.00001 0.00000 -0.01870 -0.01853 1.62036 D9 -0.30359 -0.00003 0.00000 -0.02570 -0.02581 -0.32940 D10 -2.91184 -0.00004 0.00000 0.00213 0.00205 -2.90979 D11 0.00024 -0.00002 0.00000 0.00000 0.00000 0.00024 D12 2.09720 -0.00002 0.00000 -0.00565 -0.00544 2.09175 D13 -2.17043 -0.00001 0.00000 -0.01605 -0.01586 -2.18629 D14 2.17118 -0.00001 0.00000 0.01605 0.01585 2.18704 D15 -2.01505 -0.00002 0.00000 0.01040 0.01041 -2.00463 D16 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D17 -2.09655 0.00000 0.00000 0.00564 0.00544 -2.09112 D18 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D19 2.01596 0.00001 0.00000 -0.01041 -0.01042 2.00554 D20 1.12909 -0.00003 0.00000 0.01853 0.01839 1.14748 D21 -1.63808 0.00000 0.00000 0.01870 0.01853 -1.61955 D22 -0.60340 -0.00001 0.00000 -0.00230 -0.00220 -0.60560 D23 2.91262 0.00002 0.00000 -0.00213 -0.00206 2.91056 D24 3.07138 -0.00001 0.00000 0.02553 0.02566 3.09705 D25 0.30422 0.00002 0.00000 0.02569 0.02580 0.33002 D26 0.60352 0.00001 0.00000 -0.00230 -0.00239 0.60113 D27 -3.07130 0.00000 0.00000 0.02553 0.02540 -3.04590 D28 -2.91249 -0.00001 0.00000 -0.00213 -0.00219 -2.91469 D29 -0.30412 -0.00002 0.00000 0.02569 0.02559 -0.27853 D30 1.12928 -0.00003 0.00000 -0.01853 -0.01869 1.11058 D31 -1.63875 0.00001 0.00000 -0.01870 -0.01888 -1.65763 D32 -0.00041 0.00002 0.00000 0.00000 0.00000 -0.00041 D33 -2.09738 0.00002 0.00000 -0.00564 -0.00584 -2.10322 D34 2.17022 0.00001 0.00000 -0.01605 -0.01624 2.15398 D35 -2.17130 0.00001 0.00000 0.01605 0.01624 -2.15507 D36 2.01491 0.00002 0.00000 0.01041 0.01039 2.02530 D37 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D38 2.09642 0.00000 0.00000 0.00565 0.00584 2.10226 D39 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D40 -2.01613 -0.00001 0.00000 -0.01041 -0.01040 -2.02653 D41 -1.12901 0.00002 0.00000 0.01853 0.01869 -1.11032 D42 1.63817 -0.00001 0.00000 0.01870 0.01888 1.65705 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.131914 0.001800 NO RMS Displacement 0.039956 0.001200 NO Predicted change in Energy= 3.458985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118307 -1.208661 0.185510 2 6 0 1.389387 0.001764 -0.413876 3 6 0 1.018820 1.201895 0.171119 4 6 0 -1.017959 1.202813 0.171042 5 6 0 -1.389218 0.002781 -0.413741 6 6 0 -1.119409 -1.208120 0.185259 7 1 0 1.343303 -2.116037 -0.342609 8 1 0 1.568177 0.000283 -1.475385 9 1 0 -1.566968 0.001457 -1.475468 10 1 0 -1.144229 -1.286046 1.256233 11 1 0 -1.345036 -2.114984 -0.343493 12 1 0 1.142803 -1.286006 1.256528 13 1 0 1.206216 2.129570 -0.337134 14 1 0 1.048549 1.273733 1.242842 15 1 0 -1.047821 1.275106 1.242741 16 1 0 -1.204562 2.130405 -0.337699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377634 0.000000 3 C 2.412651 1.385588 0.000000 4 C 3.221653 2.753174 2.036780 0.000000 5 C 2.848574 2.778606 2.752923 1.385598 0.000000 6 C 2.237716 2.849007 3.221862 2.413108 1.377636 7 H 1.073716 2.119501 3.373111 4.105382 3.458486 8 H 2.102974 1.076461 2.111076 3.293160 3.142177 9 H 3.381410 3.141181 3.292204 2.110844 1.076504 10 H 2.504297 3.296503 3.470750 2.718088 2.123655 11 H 2.677560 3.458706 4.105402 3.373351 2.119390 12 H 1.074086 2.123536 2.717192 3.470071 3.295740 13 H 3.380040 2.137054 1.074253 2.462535 3.356394 14 H 2.699092 2.116316 1.074539 2.329000 3.209719 15 H 3.461061 3.210259 2.329107 1.074550 2.116435 16 H 4.101076 3.356410 2.462612 1.074274 2.136975 6 7 8 9 10 6 C 0.000000 7 H 2.677295 0.000000 8 H 3.382468 2.410925 0.000000 9 H 2.102713 3.773172 3.135145 0.000000 10 H 1.074092 3.071318 4.058759 3.049355 0.000000 11 H 1.073726 2.688339 3.773903 2.410382 1.812895 12 H 2.504254 1.812841 3.049398 4.057613 2.287032 13 H 4.101414 4.247824 2.441413 3.676306 4.441828 14 H 3.460942 3.753808 3.046383 3.981059 3.370597 15 H 2.699964 4.441921 3.982063 3.046368 2.563001 16 H 3.380308 4.952162 3.676932 2.440958 3.770463 11 12 13 14 15 11 H 0.000000 12 H 3.071908 0.000000 13 H 4.952289 3.769607 0.000000 14 H 4.441747 2.561510 1.803785 0.000000 15 H 3.754622 3.370210 2.882151 2.096371 0.000000 16 H 4.247716 4.441119 2.410778 2.882448 1.803855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118179 1.209090 0.178028 2 6 0 -1.389387 -0.005010 -0.413821 3 6 0 -1.018948 -1.201519 0.178627 4 6 0 1.017832 -1.202653 0.178559 5 6 0 1.389218 -0.006320 -0.413675 6 6 0 1.119536 1.208311 0.177784 7 1 0 -1.343078 2.113189 -0.355724 8 1 0 -1.568175 -0.010110 -1.475318 9 1 0 1.566970 -0.011617 -1.475389 10 1 0 1.144364 1.292893 1.248253 11 1 0 1.345260 2.111845 -0.356597 12 1 0 -1.142668 1.293097 1.248544 13 1 0 -1.206441 -2.132317 -0.323847 14 1 0 -1.048685 -1.266688 1.250776 15 1 0 1.047685 -1.268283 1.250687 16 1 0 1.204337 -2.133410 -0.324403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5409249 3.7599776 2.3821799 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 228.9647261912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.603964759 A.U. after 14 cycles Convg = 0.1791D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017411780 0.012192597 -0.006903995 2 6 0.000528162 -0.023299581 -0.000253603 3 6 -0.017830942 0.012486592 0.007014267 4 6 0.017843036 0.012422640 0.007034642 5 6 -0.000531127 -0.023295715 -0.000357104 6 6 -0.017375793 0.012271775 -0.006860694 7 1 -0.002524424 -0.001008146 0.000364245 8 1 -0.000035543 -0.000047793 0.000056912 9 1 -0.000006078 -0.000042660 0.000078534 10 1 0.004833192 0.000217942 -0.000061720 11 1 0.002539106 -0.001008794 0.000375436 12 1 -0.004850563 0.000219703 -0.000059018 13 1 0.003754892 -0.000966590 -0.000255013 14 1 0.005638678 0.000414834 0.000038068 15 1 -0.005647441 0.000418823 0.000029346 16 1 -0.003746935 -0.000975628 -0.000240303 ------------------------------------------------------------------- Cartesian Forces: Max 0.023299581 RMS 0.008275152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014533612 RMS 0.003438364 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.02467 0.00675 0.01517 0.02411 0.02453 Eigenvalues --- 0.03760 0.04407 0.04599 0.05544 0.05707 Eigenvalues --- 0.06346 0.06598 0.06658 0.06749 0.06918 Eigenvalues --- 0.07412 0.07934 0.07946 0.08347 0.08396 Eigenvalues --- 0.08868 0.09599 0.11776 0.14982 0.15003 Eigenvalues --- 0.15976 0.19322 0.22114 0.36420 0.36425 Eigenvalues --- 0.36687 0.36689 0.36690 0.36690 0.36729 Eigenvalues --- 0.36729 0.36730 0.36732 0.43625 0.43660 Eigenvalues --- 0.46361 0.488001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.02438 -0.00168 -0.00138 0.02585 0.00000 R6 R7 R8 R9 R10 1 -0.61609 0.00179 0.00149 0.02436 0.00149 R11 R12 R13 R14 R15 1 0.00179 -0.02595 0.00000 -0.00138 -0.00168 R16 A1 A2 A3 A4 1 0.64898 -0.01833 0.03259 0.02378 -0.00332 A5 A6 A7 A8 A9 1 -0.00041 0.00476 0.12431 0.03604 -0.04719 A10 A11 A12 A13 A14 1 -0.06208 0.00720 -0.03291 0.12201 0.00700 A15 A16 A17 A18 A19 1 -0.06012 -0.04457 0.03404 -0.03306 0.00320 A20 A21 A22 A23 A24 1 0.00148 -0.00383 0.03523 -0.02030 0.02359 A25 A26 A27 A28 A29 1 -0.12019 0.06004 -0.00938 -0.12283 -0.00922 A30 D1 D2 D3 D4 1 0.06189 -0.07762 -0.08173 0.01184 0.00772 D5 D6 D7 D8 D9 1 -0.06152 -0.09300 0.00307 -0.05846 -0.08994 D10 D11 D12 D13 D14 1 0.00613 0.00328 -0.01806 -0.05716 0.06601 D15 D16 D17 D18 D19 1 0.04466 0.00556 0.02689 0.00555 -0.03355 D20 D21 D22 D23 D24 1 0.05979 0.05809 -0.00422 -0.00592 0.09097 D25 D26 D27 D28 D29 1 0.08927 -0.01098 0.07947 -0.00820 0.08225 D30 D31 D32 D33 D34 1 -0.06218 -0.06629 -0.00318 -0.01946 -0.04957 D35 D36 D37 D38 D39 1 0.04071 0.02443 -0.00567 0.01071 -0.00557 D40 D41 D42 1 -0.03568 0.06372 0.06650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02438 -0.02438 0.00741 -0.02467 2 R2 0.00168 -0.00168 -0.00001 0.00675 3 R3 0.00138 -0.00138 0.00031 0.01517 4 R4 -0.02585 0.02585 0.00003 0.02411 5 R5 0.00000 0.00000 -0.00006 0.02453 6 R6 0.61609 -0.61609 -0.00019 0.03760 7 R7 -0.00179 0.00179 0.00040 0.04407 8 R8 -0.00149 0.00149 -0.00409 0.04599 9 R9 -0.02436 0.02436 -0.00001 0.05544 10 R10 -0.00149 0.00149 0.00074 0.05707 11 R11 -0.00179 0.00179 -0.00003 0.06346 12 R12 0.02595 -0.02595 -0.00423 0.06598 13 R13 0.00000 0.00000 -0.00043 0.06658 14 R14 0.00138 -0.00138 0.00197 0.06749 15 R15 0.00168 -0.00168 0.00005 0.06918 16 R16 -0.64898 0.64898 0.00067 0.07412 17 A1 0.01833 -0.01833 -0.00265 0.07934 18 A2 -0.03259 0.03259 0.00070 0.07946 19 A3 -0.02378 0.02378 0.00240 0.08347 20 A4 0.00332 -0.00332 -0.00018 0.08396 21 A5 0.00041 -0.00041 0.00004 0.08868 22 A6 -0.00476 0.00476 0.00138 0.09599 23 A7 -0.12431 0.12431 0.00003 0.11776 24 A8 -0.03604 0.03604 0.00024 0.14982 25 A9 0.04719 -0.04719 -0.00002 0.15003 26 A10 0.06208 -0.06208 0.00004 0.15976 27 A11 -0.00720 0.00720 0.00000 0.19322 28 A12 0.03291 -0.03291 0.00054 0.22114 29 A13 -0.12201 0.12201 -0.00003 0.36420 30 A14 -0.00700 0.00700 -0.00003 0.36425 31 A15 0.06012 -0.06012 0.00036 0.36687 32 A16 0.04457 -0.04457 -0.00001 0.36689 33 A17 -0.03404 0.03404 -0.00005 0.36690 34 A18 0.03306 -0.03306 0.00003 0.36690 35 A19 -0.00320 0.00320 0.00008 0.36729 36 A20 -0.00148 0.00148 -0.00001 0.36729 37 A21 0.00383 -0.00383 0.00007 0.36730 38 A22 -0.03523 0.03523 -0.00001 0.36732 39 A23 0.02030 -0.02030 0.01296 0.43625 40 A24 -0.02359 0.02359 0.00477 0.43660 41 A25 0.12019 -0.12019 0.00000 0.46361 42 A26 -0.06004 0.06004 -0.00011 0.48800 43 A27 0.00938 -0.00938 0.000001000.00000 44 A28 0.12283 -0.12283 0.000001000.00000 45 A29 0.00922 -0.00922 0.000001000.00000 46 A30 -0.06189 0.06189 0.000001000.00000 47 D1 0.07762 -0.07762 0.000001000.00000 48 D2 0.08173 -0.08173 0.000001000.00000 49 D3 -0.01184 0.01184 0.000001000.00000 50 D4 -0.00772 0.00772 0.000001000.00000 51 D5 0.06152 -0.06152 0.000001000.00000 52 D6 0.09300 -0.09300 0.000001000.00000 53 D7 -0.00307 0.00307 0.000001000.00000 54 D8 0.05846 -0.05846 0.000001000.00000 55 D9 0.08994 -0.08994 0.000001000.00000 56 D10 -0.00613 0.00613 0.000001000.00000 57 D11 -0.00328 0.00328 0.000001000.00000 58 D12 0.01806 -0.01806 0.000001000.00000 59 D13 0.05716 -0.05716 0.000001000.00000 60 D14 -0.06601 0.06601 0.000001000.00000 61 D15 -0.04466 0.04466 0.000001000.00000 62 D16 -0.00556 0.00556 0.000001000.00000 63 D17 -0.02689 0.02689 0.000001000.00000 64 D18 -0.00555 0.00555 0.000001000.00000 65 D19 0.03355 -0.03355 0.000001000.00000 66 D20 -0.05979 0.05979 0.000001000.00000 67 D21 -0.05809 0.05809 0.000001000.00000 68 D22 0.00422 -0.00422 0.000001000.00000 69 D23 0.00592 -0.00592 0.000001000.00000 70 D24 -0.09097 0.09097 0.000001000.00000 71 D25 -0.08927 0.08927 0.000001000.00000 72 D26 0.01098 -0.01098 0.000001000.00000 73 D27 -0.07947 0.07947 0.000001000.00000 74 D28 0.00820 -0.00820 0.000001000.00000 75 D29 -0.08225 0.08225 0.000001000.00000 76 D30 0.06218 -0.06218 0.000001000.00000 77 D31 0.06629 -0.06629 0.000001000.00000 78 D32 0.00318 -0.00318 0.000001000.00000 79 D33 0.01946 -0.01946 0.000001000.00000 80 D34 0.04957 -0.04957 0.000001000.00000 81 D35 -0.04071 0.04071 0.000001000.00000 82 D36 -0.02443 0.02443 0.000001000.00000 83 D37 0.00567 -0.00567 0.000001000.00000 84 D38 -0.01071 0.01071 0.000001000.00000 85 D39 0.00557 -0.00557 0.000001000.00000 86 D40 0.03568 -0.03568 0.000001000.00000 87 D41 -0.06372 0.06372 0.000001000.00000 88 D42 -0.06650 0.06650 0.000001000.00000 RFO step: Lambda0=2.054311917D-03 Lambda=-1.32249703D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.04710033 RMS(Int)= 0.00064647 Iteration 2 RMS(Cart)= 0.00094799 RMS(Int)= 0.00026665 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60335 -0.01379 0.00000 -0.01093 -0.01093 2.59243 R2 2.02903 0.00014 0.00000 0.00067 0.00067 2.02970 R3 2.02973 -0.00019 0.00000 0.00006 0.00006 2.02979 R4 2.61838 0.01453 0.00000 0.01143 0.01143 2.62981 R5 2.03422 -0.00006 0.00000 -0.00008 -0.00008 2.03414 R6 3.84896 -0.00344 0.00000 0.17291 0.17298 4.02193 R7 2.03004 -0.00006 0.00000 -0.00056 -0.00056 2.02949 R8 2.03058 0.00022 0.00000 -0.00001 -0.00001 2.03058 R9 2.61840 0.01451 0.00000 0.01185 0.01189 2.63029 R10 2.03060 0.00021 0.00000 -0.00002 -0.00002 2.03058 R11 2.03008 -0.00008 0.00000 -0.00058 -0.00058 2.02950 R12 2.60335 -0.01380 0.00000 -0.01047 -0.01051 2.59285 R13 2.03430 -0.00008 0.00000 -0.00010 -0.00010 2.03420 R14 2.02974 -0.00019 0.00000 0.00005 0.00005 2.02979 R15 2.02905 0.00013 0.00000 0.00066 0.00066 2.02971 R16 4.22867 0.00554 0.00000 -0.17000 -0.17006 4.05861 A1 2.07976 0.00134 0.00000 0.01627 0.01641 2.09617 A2 2.08590 0.00060 0.00000 -0.00526 -0.00503 2.08087 A3 2.00956 0.00011 0.00000 -0.00568 -0.00616 2.00341 A4 2.12317 0.00036 0.00000 0.00307 0.00316 2.12632 A5 2.04937 -0.00053 0.00000 -0.00090 -0.00090 2.04846 A6 2.05099 0.00025 0.00000 -0.00233 -0.00239 2.04859 A7 1.84192 -0.00065 0.00000 -0.03689 -0.03680 1.80512 A8 2.09620 -0.00174 0.00000 -0.02820 -0.02801 2.06819 A9 2.06190 -0.00099 0.00000 0.01180 0.01215 2.07405 A10 1.74572 0.00272 0.00000 0.03004 0.02928 1.77501 A11 1.59847 0.00356 0.00000 0.02884 0.02888 1.62735 A12 1.99251 -0.00012 0.00000 0.00813 0.00742 1.99993 A13 1.84166 -0.00063 0.00000 -0.03589 -0.03574 1.80592 A14 1.59858 0.00355 0.00000 0.02889 0.02885 1.62743 A15 1.74580 0.00272 0.00000 0.02944 0.02877 1.77457 A16 2.06207 -0.00098 0.00000 0.00899 0.00935 2.07141 A17 2.09603 -0.00175 0.00000 -0.02577 -0.02562 2.07041 A18 1.99258 -0.00013 0.00000 0.00808 0.00739 1.99997 A19 2.12383 0.00033 0.00000 -0.00140 -0.00132 2.12251 A20 2.05055 0.00027 0.00000 0.00028 0.00023 2.05078 A21 2.04889 -0.00051 0.00000 0.00180 0.00178 2.05067 A22 2.08608 0.00061 0.00000 -0.00816 -0.00794 2.07814 A23 2.07956 0.00132 0.00000 0.01878 0.01897 2.09854 A24 2.00963 0.00011 0.00000 -0.00574 -0.00623 2.00340 A25 1.76859 0.00018 0.00000 0.03266 0.03276 1.80135 A26 1.78206 -0.00193 0.00000 -0.02535 -0.02565 1.75642 A27 1.59373 -0.00262 0.00000 -0.02205 -0.02217 1.57157 A28 1.76819 0.00021 0.00000 0.03383 0.03387 1.80205 A29 1.59378 -0.00263 0.00000 -0.02206 -0.02209 1.57169 A30 1.78236 -0.00196 0.00000 -0.02595 -0.02632 1.75603 D1 3.04616 -0.00119 0.00000 0.01681 0.01697 3.06313 D2 0.27794 -0.00149 0.00000 0.01781 0.01794 0.29589 D3 -0.60101 0.00330 0.00000 0.02681 0.02679 -0.57422 D4 2.91396 0.00301 0.00000 0.02782 0.02777 2.94173 D5 -1.14753 -0.00005 0.00000 0.01651 0.01665 -1.13088 D6 -3.09728 -0.00212 0.00000 0.02036 0.02000 -3.07729 D7 0.60551 0.00344 0.00000 0.03355 0.03348 0.63899 D8 1.62036 0.00009 0.00000 0.01579 0.01598 1.63634 D9 -0.32940 -0.00198 0.00000 0.01964 0.01933 -0.31007 D10 -2.90979 0.00358 0.00000 0.03284 0.03281 -2.87698 D11 0.00024 -0.00002 0.00000 -0.00277 -0.00279 -0.00255 D12 2.09175 0.00002 0.00000 0.00956 0.00926 2.10102 D13 -2.18629 0.00094 0.00000 0.02714 0.02752 -2.15877 D14 2.18704 -0.00096 0.00000 -0.03553 -0.03595 2.15108 D15 -2.00463 -0.00092 0.00000 -0.02320 -0.02390 -2.02854 D16 0.00051 0.00000 0.00000 -0.00562 -0.00564 -0.00513 D17 -2.09112 -0.00004 0.00000 -0.01786 -0.01757 -2.10869 D18 0.00040 0.00000 0.00000 -0.00553 -0.00552 -0.00513 D19 2.00554 0.00091 0.00000 0.01205 0.01274 2.01828 D20 1.14748 0.00005 0.00000 -0.01331 -0.01347 1.13401 D21 -1.61955 -0.00010 0.00000 -0.01574 -0.01594 -1.63549 D22 -0.60560 -0.00345 0.00000 -0.02994 -0.02990 -0.63550 D23 2.91056 -0.00360 0.00000 -0.03237 -0.03238 2.87818 D24 3.09705 0.00212 0.00000 -0.01588 -0.01557 3.08147 D25 0.33002 0.00197 0.00000 -0.01832 -0.01805 0.31197 D26 0.60113 -0.00329 0.00000 -0.02981 -0.02984 0.57129 D27 -3.04590 0.00120 0.00000 -0.02079 -0.02100 -3.06690 D28 -2.91469 -0.00298 0.00000 -0.02769 -0.02768 -2.94237 D29 -0.27853 0.00150 0.00000 -0.01867 -0.01884 -0.29738 D30 1.11058 0.00048 0.00000 0.01883 0.01862 1.12920 D31 -1.65763 0.00018 0.00000 0.01983 0.01959 -1.63804 D32 -0.00041 0.00002 0.00000 0.00256 0.00255 0.00214 D33 -2.10322 0.00000 0.00000 0.01150 0.01170 -2.09152 D34 2.15398 0.00080 0.00000 0.02634 0.02604 2.18003 D35 -2.15507 -0.00078 0.00000 -0.01824 -0.01798 -2.17304 D36 2.02530 -0.00079 0.00000 -0.00930 -0.00882 2.01649 D37 -0.00067 0.00000 0.00000 0.00554 0.00552 0.00485 D38 2.10226 0.00002 0.00000 -0.00356 -0.00377 2.09849 D39 -0.00055 0.00000 0.00000 0.00538 0.00539 0.00483 D40 -2.02653 0.00080 0.00000 0.02022 0.01972 -2.00681 D41 -1.11032 -0.00049 0.00000 -0.02171 -0.02151 -1.13183 D42 1.65705 -0.00018 0.00000 -0.01959 -0.01936 1.63769 Item Value Threshold Converged? Maximum Force 0.014534 0.000450 NO RMS Force 0.003438 0.000300 NO Maximum Displacement 0.145123 0.001800 NO RMS Displacement 0.047021 0.001200 NO Predicted change in Energy= 1.494024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073445 -1.205548 0.173962 2 6 0 1.388141 -0.005264 -0.411071 3 6 0 1.064705 1.209429 0.186056 4 6 0 -1.063610 1.209048 0.185717 5 6 0 -1.387560 -0.004221 -0.414604 6 6 0 -1.074277 -1.203769 0.173211 7 1 0 1.271091 -2.125502 -0.343966 8 1 0 1.564131 -0.003432 -1.473005 9 1 0 -1.563221 -0.002077 -1.476624 10 1 0 -1.075673 -1.275902 1.244905 11 1 0 -1.272685 -2.125964 -0.340430 12 1 0 1.073836 -1.282861 1.245292 13 1 0 1.282420 2.116275 -0.346503 14 1 0 1.125256 1.293499 1.255584 15 1 0 -1.124617 1.287614 1.255642 16 1 0 -1.281025 2.118627 -0.342300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371852 0.000000 3 C 2.415023 1.391636 0.000000 4 C 3.224503 2.800320 2.128315 0.000000 5 C 2.801097 2.775703 2.801310 1.391887 0.000000 6 C 2.147723 2.800232 3.224738 2.412874 1.372075 7 H 1.074071 2.124527 3.383088 4.104950 3.401948 8 H 2.097225 1.076419 2.114933 3.335639 3.135712 9 H 3.335384 3.137825 3.337401 2.116556 1.076452 10 H 2.402203 3.229111 3.446629 2.701297 2.113863 11 H 2.572176 3.403285 4.106753 3.382728 2.126145 12 H 1.074116 2.115321 2.708057 3.449780 3.232436 13 H 3.368836 2.125152 1.073959 2.571026 3.410268 14 H 2.723569 2.129233 1.074534 2.437803 3.284486 15 H 3.495335 3.280765 2.437879 1.074539 2.127839 16 H 4.106117 3.411757 2.570651 1.073967 2.126749 6 7 8 9 10 6 C 0.000000 7 H 2.572511 0.000000 8 H 3.333471 2.421524 0.000000 9 H 2.098830 3.718222 3.127354 0.000000 10 H 1.074120 2.958654 3.996846 3.044184 0.000000 11 H 1.074074 2.543779 3.719596 2.426158 1.809615 12 H 2.402083 1.809612 3.044087 4.000413 2.149520 13 H 4.104487 4.241792 2.416925 3.723205 4.427194 14 H 3.499404 3.777485 3.052841 4.046157 3.383198 15 H 2.716833 4.466265 4.042484 3.053024 2.564006 16 H 3.368504 4.952366 3.725123 2.421510 3.752895 11 12 13 14 15 11 H 0.000000 12 H 2.954911 0.000000 13 H 4.952291 3.759181 0.000000 14 H 4.471030 2.576893 1.807856 0.000000 15 H 3.771191 3.382402 3.007885 2.249881 0.000000 16 H 4.244600 4.431245 2.563449 3.004040 1.807890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073360 -1.204538 0.179696 2 6 0 1.387817 -0.007767 -0.412617 3 6 0 1.064786 1.210469 0.177471 4 6 0 -1.063529 1.210234 0.178288 5 6 0 -1.387885 -0.006552 -0.414650 6 6 0 -1.074362 -1.202615 0.180100 7 1 0 1.270663 -2.127562 -0.332873 8 1 0 1.563231 -0.012247 -1.474638 9 1 0 -1.564122 -0.010695 -1.476568 10 1 0 -1.075181 -1.268390 1.252204 11 1 0 -1.273110 -2.127826 -0.327954 12 1 0 1.074327 -1.275495 1.251466 13 1 0 1.282272 2.114124 -0.360576 14 1 0 1.125923 1.300877 1.246448 15 1 0 -1.123950 1.295149 1.247761 16 1 0 -1.281170 2.116680 -0.354997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5314835 3.7642155 2.3817301 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 228.8496475597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602734960 A.U. after 14 cycles Convg = 0.3895D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006302670 -0.001759050 0.001630630 2 6 0.000264904 0.001737209 0.000513926 3 6 -0.005690120 -0.001526818 -0.002619121 4 6 0.005594046 -0.001616072 -0.002756870 5 6 -0.000203434 0.001736087 0.000821325 6 6 -0.006385764 -0.001611808 0.001525585 7 1 -0.000057839 0.000336440 -0.000146119 8 1 -0.000032545 0.000531278 0.000021945 9 1 0.000070489 0.000530922 0.000113271 10 1 -0.000504302 -0.000049544 -0.000221061 11 1 0.000072532 0.000431996 -0.000263093 12 1 0.000535915 0.000098483 -0.000231037 13 1 -0.000334001 0.000907412 0.000727111 14 1 -0.000878287 -0.000348961 0.000125407 15 1 0.000899011 -0.000207693 0.000130233 16 1 0.000346725 0.000810120 0.000627868 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385764 RMS 0.001975823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006273424 RMS 0.001126423 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.02442 0.00677 0.01567 0.02405 0.02454 Eigenvalues --- 0.02706 0.03767 0.04413 0.05578 0.05679 Eigenvalues --- 0.06379 0.06437 0.06700 0.06755 0.06907 Eigenvalues --- 0.07442 0.07668 0.07979 0.08292 0.08307 Eigenvalues --- 0.08816 0.09579 0.11747 0.15008 0.15066 Eigenvalues --- 0.15950 0.19312 0.22138 0.36420 0.36425 Eigenvalues --- 0.36668 0.36689 0.36690 0.36690 0.36726 Eigenvalues --- 0.36729 0.36730 0.36731 0.40417 0.43646 Eigenvalues --- 0.46354 0.488081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 -0.02520 -0.00173 -0.00144 0.02511 0.00000 R6 R7 R8 R9 R10 1 -0.63254 0.00174 0.00144 0.02503 0.00144 R11 R12 R13 R14 R15 1 0.00174 -0.02493 0.00000 -0.00144 -0.00173 R16 A1 A2 A3 A4 1 0.63465 -0.02777 0.03745 0.02840 0.00003 A5 A6 A7 A8 A9 1 -0.00280 0.00279 0.12247 0.02698 -0.04311 A10 A11 A12 A13 A14 1 -0.05928 0.00760 -0.02827 0.12254 0.00798 A15 A16 A17 A18 A19 1 -0.05967 -0.04337 0.02720 -0.02829 -0.00035 A20 A21 A22 A23 A24 1 0.00288 -0.00250 0.03740 -0.02775 0.02844 A25 A26 A27 A28 A29 1 -0.12244 0.06137 -0.00770 -0.12217 -0.00810 A30 D1 D2 D3 D4 1 0.06153 -0.08518 -0.08581 0.00858 0.00795 D5 D6 D7 D8 D9 1 -0.06155 -0.08426 0.00693 -0.06206 -0.08477 D10 D11 D12 D13 D14 1 0.00642 -0.00015 -0.01778 -0.05474 0.05428 D15 D16 D17 D18 D19 1 0.03665 -0.00031 0.01729 -0.00034 -0.03729 D20 D21 D22 D23 D24 1 0.06178 0.06218 -0.00667 -0.00627 0.08457 D25 D26 D27 D28 D29 1 0.08497 -0.00843 0.08524 -0.00774 0.08593 D30 D31 D32 D33 D34 1 -0.06184 -0.06247 0.00029 -0.01956 -0.05243 D35 D36 D37 D38 D39 1 0.05313 0.03327 0.00041 0.02023 0.00037 D40 D41 D42 1 -0.03249 0.06187 0.06256 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02520 -0.02520 0.00938 -0.02442 2 R2 0.00173 -0.00173 0.00000 0.00677 3 R3 0.00144 -0.00144 -0.00014 0.01567 4 R4 -0.02511 0.02511 0.00012 0.02405 5 R5 0.00000 0.00000 0.00002 0.02454 6 R6 0.63254 -0.63254 -0.00078 0.02706 7 R7 -0.00174 0.00174 -0.00010 0.03767 8 R8 -0.00144 0.00144 -0.00001 0.04413 9 R9 -0.02503 0.02503 -0.00002 0.05578 10 R10 -0.00144 0.00144 0.00035 0.05679 11 R11 -0.00174 0.00174 -0.00003 0.06379 12 R12 0.02493 -0.02493 0.00103 0.06437 13 R13 0.00000 0.00000 -0.00004 0.06700 14 R14 0.00144 -0.00144 -0.00026 0.06755 15 R15 0.00173 -0.00173 0.00000 0.06907 16 R16 -0.63465 0.63465 0.00058 0.07442 17 A1 0.02777 -0.02777 0.00019 0.07668 18 A2 -0.03745 0.03745 0.00002 0.07979 19 A3 -0.02840 0.02840 -0.00002 0.08292 20 A4 -0.00003 0.00003 -0.00039 0.08307 21 A5 0.00280 -0.00280 -0.00001 0.08816 22 A6 -0.00279 0.00279 0.00009 0.09579 23 A7 -0.12247 0.12247 0.00014 0.11747 24 A8 -0.02698 0.02698 -0.00001 0.15008 25 A9 0.04311 -0.04311 -0.00098 0.15066 26 A10 0.05928 -0.05928 -0.00003 0.15950 27 A11 -0.00760 0.00760 0.00002 0.19312 28 A12 0.02827 -0.02827 -0.00016 0.22138 29 A13 -0.12254 0.12254 -0.00006 0.36420 30 A14 -0.00798 0.00798 -0.00001 0.36425 31 A15 0.05967 -0.05967 -0.00010 0.36668 32 A16 0.04337 -0.04337 -0.00006 0.36689 33 A17 -0.02720 0.02720 -0.00002 0.36690 34 A18 0.02829 -0.02829 -0.00005 0.36690 35 A19 0.00035 -0.00035 0.00020 0.36726 36 A20 -0.00288 0.00288 -0.00005 0.36729 37 A21 0.00250 -0.00250 -0.00007 0.36730 38 A22 -0.03740 0.03740 0.00002 0.36731 39 A23 0.02775 -0.02775 -0.00155 0.40417 40 A24 -0.02844 0.02844 0.00008 0.43646 41 A25 0.12244 -0.12244 0.00000 0.46354 42 A26 -0.06137 0.06137 0.00005 0.48808 43 A27 0.00770 -0.00770 0.000001000.00000 44 A28 0.12217 -0.12217 0.000001000.00000 45 A29 0.00810 -0.00810 0.000001000.00000 46 A30 -0.06153 0.06153 0.000001000.00000 47 D1 0.08518 -0.08518 0.000001000.00000 48 D2 0.08581 -0.08581 0.000001000.00000 49 D3 -0.00858 0.00858 0.000001000.00000 50 D4 -0.00795 0.00795 0.000001000.00000 51 D5 0.06155 -0.06155 0.000001000.00000 52 D6 0.08426 -0.08426 0.000001000.00000 53 D7 -0.00693 0.00693 0.000001000.00000 54 D8 0.06206 -0.06206 0.000001000.00000 55 D9 0.08477 -0.08477 0.000001000.00000 56 D10 -0.00642 0.00642 0.000001000.00000 57 D11 0.00015 -0.00015 0.000001000.00000 58 D12 0.01778 -0.01778 0.000001000.00000 59 D13 0.05474 -0.05474 0.000001000.00000 60 D14 -0.05428 0.05428 0.000001000.00000 61 D15 -0.03665 0.03665 0.000001000.00000 62 D16 0.00031 -0.00031 0.000001000.00000 63 D17 -0.01729 0.01729 0.000001000.00000 64 D18 0.00034 -0.00034 0.000001000.00000 65 D19 0.03729 -0.03729 0.000001000.00000 66 D20 -0.06178 0.06178 0.000001000.00000 67 D21 -0.06218 0.06218 0.000001000.00000 68 D22 0.00667 -0.00667 0.000001000.00000 69 D23 0.00627 -0.00627 0.000001000.00000 70 D24 -0.08457 0.08457 0.000001000.00000 71 D25 -0.08497 0.08497 0.000001000.00000 72 D26 0.00843 -0.00843 0.000001000.00000 73 D27 -0.08524 0.08524 0.000001000.00000 74 D28 0.00774 -0.00774 0.000001000.00000 75 D29 -0.08593 0.08593 0.000001000.00000 76 D30 0.06184 -0.06184 0.000001000.00000 77 D31 0.06247 -0.06247 0.000001000.00000 78 D32 -0.00029 0.00029 0.000001000.00000 79 D33 0.01956 -0.01956 0.000001000.00000 80 D34 0.05243 -0.05243 0.000001000.00000 81 D35 -0.05313 0.05313 0.000001000.00000 82 D36 -0.03327 0.03327 0.000001000.00000 83 D37 -0.00041 0.00041 0.000001000.00000 84 D38 -0.02023 0.02023 0.000001000.00000 85 D39 -0.00037 0.00037 0.000001000.00000 86 D40 0.03249 -0.03249 0.000001000.00000 87 D41 -0.06187 0.06187 0.000001000.00000 88 D42 -0.06256 0.06256 0.000001000.00000 RFO step: Lambda0=3.184993895D-03 Lambda=-6.40389837D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.03707001 RMS(Int)= 0.00047341 Iteration 2 RMS(Cart)= 0.00074136 RMS(Int)= 0.00015145 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59243 0.00156 0.00000 0.01203 0.01203 2.60445 R2 2.02970 -0.00023 0.00000 0.00036 0.00036 2.03006 R3 2.02979 -0.00024 0.00000 0.00037 0.00037 2.03016 R4 2.62981 -0.00142 0.00000 -0.01211 -0.01211 2.61770 R5 2.03414 -0.00003 0.00000 -0.00005 -0.00005 2.03409 R6 4.02193 -0.00616 0.00000 0.18908 0.18905 4.21099 R7 2.02949 0.00034 0.00000 -0.00035 -0.00035 2.02913 R8 2.03058 0.00005 0.00000 -0.00052 -0.00052 2.03006 R9 2.63029 -0.00159 0.00000 -0.01229 -0.01230 2.61798 R10 2.03058 0.00006 0.00000 -0.00051 -0.00051 2.03007 R11 2.02950 0.00031 0.00000 -0.00038 -0.00038 2.02913 R12 2.59285 0.00141 0.00000 0.01177 0.01179 2.60463 R13 2.03420 -0.00012 0.00000 -0.00010 -0.00010 2.03410 R14 2.02979 -0.00022 0.00000 0.00038 0.00038 2.03017 R15 2.02971 -0.00026 0.00000 0.00034 0.00034 2.03005 R16 4.05861 0.00627 0.00000 -0.18789 -0.18786 3.87075 A1 2.09617 -0.00001 0.00000 0.00725 0.00716 2.10333 A2 2.08087 0.00003 0.00000 -0.01340 -0.01381 2.06706 A3 2.00341 0.00003 0.00000 -0.00941 -0.00949 1.99392 A4 2.12632 -0.00017 0.00000 -0.00097 -0.00091 2.12541 A5 2.04846 0.00086 0.00000 0.00219 0.00215 2.05062 A6 2.04859 -0.00073 0.00000 -0.00133 -0.00134 2.04725 A7 1.80512 0.00147 0.00000 -0.03528 -0.03518 1.76994 A8 2.06819 0.00060 0.00000 -0.00262 -0.00272 2.06547 A9 2.07405 -0.00039 0.00000 0.01240 0.01192 2.08597 A10 1.77501 -0.00121 0.00000 0.01389 0.01377 1.78878 A11 1.62735 -0.00069 0.00000 -0.01062 -0.01054 1.61681 A12 1.99993 -0.00005 0.00000 0.00910 0.00903 2.00896 A13 1.80592 0.00147 0.00000 -0.03561 -0.03554 1.77039 A14 1.62743 -0.00071 0.00000 -0.01075 -0.01062 1.61681 A15 1.77457 -0.00121 0.00000 0.01414 0.01400 1.78857 A16 2.07141 -0.00038 0.00000 0.01337 0.01288 2.08430 A17 2.07041 0.00060 0.00000 -0.00343 -0.00352 2.06689 A18 1.99997 -0.00005 0.00000 0.00911 0.00903 2.00901 A19 2.12251 -0.00008 0.00000 0.00046 0.00052 2.12303 A20 2.05078 -0.00077 0.00000 -0.00212 -0.00214 2.04864 A21 2.05067 0.00081 0.00000 0.00132 0.00130 2.05197 A22 2.07814 0.00004 0.00000 -0.01245 -0.01284 2.06530 A23 2.09854 -0.00002 0.00000 0.00642 0.00632 2.10485 A24 2.00340 0.00003 0.00000 -0.00941 -0.00948 1.99392 A25 1.80135 -0.00127 0.00000 0.03672 0.03680 1.83816 A26 1.75642 0.00094 0.00000 -0.01536 -0.01562 1.74079 A27 1.57157 0.00032 0.00000 0.00816 0.00833 1.57989 A28 1.80205 -0.00122 0.00000 0.03639 0.03650 1.83855 A29 1.57169 0.00028 0.00000 0.00824 0.00836 1.58005 A30 1.75603 0.00092 0.00000 -0.01529 -0.01552 1.74051 D1 3.06313 -0.00058 0.00000 0.02784 0.02796 3.09108 D2 0.29589 -0.00033 0.00000 0.02842 0.02850 0.32439 D3 -0.57422 -0.00048 0.00000 -0.00984 -0.00968 -0.58390 D4 2.94173 -0.00023 0.00000 -0.00926 -0.00913 2.93259 D5 -1.13088 -0.00053 0.00000 0.01867 0.01882 -1.11206 D6 -3.07729 -0.00032 0.00000 0.02671 0.02666 -3.05062 D7 0.63899 -0.00060 0.00000 -0.01114 -0.01125 0.62774 D8 1.63634 -0.00046 0.00000 0.01881 0.01898 1.65532 D9 -0.31007 -0.00025 0.00000 0.02685 0.02683 -0.28324 D10 -2.87698 -0.00053 0.00000 -0.01100 -0.01109 -2.88807 D11 -0.00255 0.00004 0.00000 0.00088 0.00088 -0.00167 D12 2.10102 -0.00027 0.00000 0.00418 0.00449 2.10551 D13 -2.15877 -0.00071 0.00000 0.01315 0.01332 -2.14545 D14 2.15108 0.00080 0.00000 -0.01046 -0.01061 2.14047 D15 -2.02854 0.00048 0.00000 -0.00715 -0.00701 -2.03554 D16 -0.00513 0.00004 0.00000 0.00182 0.00182 -0.00331 D17 -2.10869 0.00036 0.00000 -0.00150 -0.00181 -2.11050 D18 -0.00513 0.00005 0.00000 0.00180 0.00180 -0.00333 D19 2.01828 -0.00039 0.00000 0.01077 0.01063 2.02890 D20 1.13401 0.00051 0.00000 -0.01972 -0.01986 1.11415 D21 -1.63549 0.00045 0.00000 -0.01897 -0.01914 -1.65463 D22 -0.63550 0.00061 0.00000 0.00996 0.01010 -0.62540 D23 2.87818 0.00054 0.00000 0.01071 0.01082 2.88900 D24 3.08147 0.00031 0.00000 -0.02817 -0.02811 3.05336 D25 0.31197 0.00024 0.00000 -0.02742 -0.02739 0.28458 D26 0.57129 0.00047 0.00000 0.01072 0.01059 0.58189 D27 -3.06690 0.00058 0.00000 -0.02661 -0.02671 -3.09361 D28 -2.94237 0.00022 0.00000 0.00927 0.00917 -2.93320 D29 -0.29738 0.00033 0.00000 -0.02806 -0.02813 -0.32551 D30 1.12920 -0.00085 0.00000 0.01755 0.01742 1.14662 D31 -1.63804 -0.00060 0.00000 0.01813 0.01797 -1.62007 D32 0.00214 -0.00004 0.00000 -0.00083 -0.00082 0.00132 D33 -2.09152 0.00001 0.00000 0.00485 0.00456 -2.08696 D34 2.18003 -0.00016 0.00000 0.01412 0.01394 2.19397 D35 -2.17304 0.00008 0.00000 -0.01676 -0.01657 -2.18961 D36 2.01649 0.00013 0.00000 -0.01108 -0.01119 2.00530 D37 0.00485 -0.00005 0.00000 -0.00181 -0.00180 0.00304 D38 2.09849 -0.00010 0.00000 -0.00746 -0.00716 2.09132 D39 0.00483 -0.00005 0.00000 -0.00178 -0.00178 0.00305 D40 -2.00681 -0.00022 0.00000 0.00748 0.00760 -1.99921 D41 -1.13183 0.00085 0.00000 -0.01672 -0.01658 -1.14841 D42 1.63769 0.00059 0.00000 -0.01817 -0.01800 1.61969 Item Value Threshold Converged? Maximum Force 0.006273 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.125063 0.001800 NO RMS Displacement 0.037102 0.001200 NO Predicted change in Energy= 9.622601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023716 -1.202150 0.167761 2 6 0 1.388773 -0.006284 -0.411998 3 6 0 1.114674 1.210383 0.190873 4 6 0 -1.113684 1.210401 0.190618 5 6 0 -1.388300 -0.005274 -0.414351 6 6 0 -1.024595 -1.200807 0.167169 7 1 0 1.204996 -2.131808 -0.339101 8 1 0 1.565715 -0.002381 -1.473742 9 1 0 -1.564766 -0.001098 -1.476178 10 1 0 -1.034893 -1.270314 1.239190 11 1 0 -1.206504 -2.131804 -0.336989 12 1 0 1.033132 -1.274939 1.239565 13 1 0 1.346959 2.109900 -0.347549 14 1 0 1.163970 1.293963 1.260741 15 1 0 -1.163220 1.290423 1.260755 16 1 0 -1.345612 2.111740 -0.344896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378217 0.000000 3 C 2.414358 1.385230 0.000000 4 C 3.223260 2.847061 2.228358 0.000000 5 C 2.754849 2.777074 2.847630 1.385376 0.000000 6 C 2.048312 2.754390 3.223487 2.412967 1.378312 7 H 1.074260 2.134699 3.385154 4.102102 3.354549 8 H 2.104220 1.076394 2.108359 3.379366 3.138236 9 H 3.293221 3.139411 3.380258 2.109363 1.076399 10 H 2.321740 3.193485 3.445789 2.694375 2.111734 11 H 2.468382 3.355432 4.103257 3.384866 2.135688 12 H 1.074313 2.112729 2.698746 3.447612 3.195438 13 H 3.367448 2.117578 1.073772 2.674600 3.458333 14 H 2.728527 2.130548 1.074260 2.517907 3.317836 15 H 3.491453 3.315451 2.517906 1.074267 2.129665 16 H 4.105898 3.459391 2.674415 1.073768 2.118583 6 7 8 9 10 6 C 0.000000 7 H 2.468633 0.000000 8 H 3.292191 2.439669 0.000000 9 H 2.105154 3.674840 3.130483 0.000000 10 H 1.074321 2.872330 3.966209 3.043829 0.000000 11 H 1.074254 2.411501 3.675846 2.442541 1.804427 12 H 2.321588 1.804424 3.043859 3.968250 2.068031 13 H 4.104873 4.244091 2.403726 3.769385 4.429086 14 H 3.494223 3.781149 3.052754 4.076017 3.378014 15 H 2.724220 4.458660 4.073806 3.052879 2.564041 16 H 3.367228 4.951094 3.770892 2.406639 3.747554 11 12 13 14 15 11 H 0.000000 12 H 2.869793 0.000000 13 H 4.950993 3.751607 0.000000 14 H 4.461812 2.572319 1.812687 0.000000 15 H 3.777075 3.377202 3.091792 2.327192 0.000000 16 H 4.245830 4.431539 2.692573 3.089471 1.812717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023544 -1.201172 0.179375 2 6 0 1.388548 -0.011438 -0.412897 3 6 0 1.114836 1.211458 0.177415 4 6 0 -1.113521 1.211783 0.177980 5 6 0 -1.388525 -0.010066 -0.414239 6 6 0 -1.024768 -1.199550 0.179522 7 1 0 1.204511 -2.136065 -0.317878 8 1 0 1.565099 -0.018579 -1.474690 9 1 0 -1.565383 -0.016885 -1.475988 10 1 0 -1.034679 -1.257927 1.252211 11 1 0 -1.206989 -2.135703 -0.314880 12 1 0 1.033346 -1.262836 1.251873 13 1 0 1.347045 2.105307 -0.370398 14 1 0 1.164539 1.306130 1.246340 15 1 0 -1.162651 1.302914 1.247247 16 1 0 -1.345524 2.107549 -0.366774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376730 3.7593624 2.3812349 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 228.9159555879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.601877423 A.U. after 12 cycles Convg = 0.2741D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012736050 -0.013342814 0.007967217 2 6 0.000861579 0.024411157 0.000442407 3 6 0.013257907 -0.013464824 -0.008912968 4 6 -0.013319202 -0.013515139 -0.009020308 5 6 -0.000818912 0.024430951 0.000622614 6 6 0.012691226 -0.013286306 0.007965926 7 1 0.003512429 0.001203267 -0.000470021 8 1 -0.000098487 0.000305111 -0.000015806 9 1 0.000110582 0.000312838 0.000030950 10 1 -0.005988024 -0.000412823 -0.000017523 11 1 -0.003512333 0.001258336 -0.000547839 12 1 0.006016530 -0.000325169 -0.000017859 13 1 -0.002732586 0.001648473 0.000951560 14 1 -0.005263971 -0.000451691 0.000069023 15 1 0.005261727 -0.000360099 0.000068822 16 1 0.002757583 0.001588733 0.000883805 ------------------------------------------------------------------- Cartesian Forces: Max 0.024430951 RMS 0.007979121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015168055 RMS 0.003620979 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07591 0.00676 0.01574 0.02411 0.02454 Eigenvalues --- 0.03757 0.04391 0.04437 0.05552 0.05713 Eigenvalues --- 0.06361 0.06628 0.06678 0.06922 0.07258 Eigenvalues --- 0.07623 0.07824 0.07902 0.08368 0.08591 Eigenvalues --- 0.08869 0.09585 0.11766 0.15005 0.15091 Eigenvalues --- 0.15961 0.19318 0.22095 0.36420 0.36425 Eigenvalues --- 0.36674 0.36689 0.36690 0.36690 0.36726 Eigenvalues --- 0.36729 0.36730 0.36731 0.42092 0.43655 Eigenvalues --- 0.46359 0.487891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.13937 0.00198 0.00531 -0.14275 -0.00012 R6 R7 R8 R9 R10 1 0.57966 -0.00360 -0.00459 -0.14322 -0.00477 R11 R12 R13 R14 R15 1 -0.00338 0.13922 0.00076 0.00508 0.00225 R16 A1 A2 A3 A4 1 -0.52567 -0.03752 -0.04994 -0.01819 -0.00382 A5 A6 A7 A8 A9 1 -0.00655 0.01118 -0.09618 0.03969 0.04261 A10 A11 A12 A13 A14 1 0.00420 -0.10175 0.01830 -0.09803 -0.10113 A15 A16 A17 A18 A19 1 0.00550 0.04437 0.03832 0.01803 0.00080 A20 A21 A22 A23 A24 1 0.00888 -0.00893 -0.04774 -0.03949 -0.01838 A25 A26 A27 A28 A29 1 0.09607 -0.00013 0.11236 0.09372 0.11304 A30 D1 D2 D3 D4 1 0.00175 0.10381 0.09901 -0.12033 -0.12513 D5 D6 D7 D8 D9 1 0.04414 0.08528 -0.12245 0.04533 0.08647 D10 D11 D12 D13 D14 1 -0.12127 0.00265 0.00496 -0.00276 0.00984 D15 D16 D17 D18 D19 1 0.01216 0.00443 0.00200 0.00431 -0.00341 D20 D21 D22 D23 D24 1 -0.04585 -0.04629 0.12027 0.11983 -0.08739 D25 D26 D27 D28 D29 1 -0.08783 0.12116 -0.10269 0.12523 -0.09861 D30 D31 D32 D33 D34 1 0.05256 0.04776 -0.00205 -0.00382 -0.00706 D35 D36 D37 D38 D39 1 0.00074 -0.00103 -0.00427 -0.00242 -0.00419 D40 D41 D42 1 -0.00743 -0.05163 -0.04755 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02450 0.13937 0.01427 -0.07591 2 R2 0.00178 0.00198 0.00001 0.00676 3 R3 0.00149 0.00531 0.00023 0.01574 4 R4 -0.02599 -0.14275 -0.00009 0.02411 5 R5 0.00001 -0.00012 -0.00002 0.02454 6 R6 0.64792 0.57966 0.00000 0.03757 7 R7 -0.00168 -0.00360 0.00373 0.04391 8 R8 -0.00139 -0.00459 -0.00409 0.04437 9 R9 -0.02446 -0.14322 -0.00004 0.05552 10 R10 -0.00139 -0.00477 0.00185 0.05713 11 R11 -0.00168 -0.00338 0.00000 0.06361 12 R12 0.02580 0.13922 -0.00063 0.06628 13 R13 0.00001 0.00076 0.00013 0.06678 14 R14 0.00149 0.00508 -0.00016 0.06922 15 R15 0.00178 0.00225 0.00027 0.07258 16 R16 -0.61764 -0.52567 0.00737 0.07623 17 A1 0.03403 -0.03752 -0.00694 0.07824 18 A2 -0.04258 -0.04994 0.00015 0.07902 19 A3 -0.03292 -0.01819 0.00017 0.08368 20 A4 0.00304 -0.00382 0.00719 0.08591 21 A5 0.00160 -0.00655 0.00067 0.08869 22 A6 -0.00384 0.01118 -0.00227 0.09585 23 A7 -0.12282 -0.09618 0.00106 0.11766 24 A8 -0.02016 0.03969 -0.00001 0.15005 25 A9 0.03771 0.04261 0.00322 0.15091 26 A10 0.06061 0.00420 0.00003 0.15961 27 A11 -0.00900 -0.10175 -0.00003 0.19318 28 A12 0.02363 0.01830 0.00046 0.22095 29 A13 -0.12035 -0.09803 0.00003 0.36420 30 A14 -0.00934 -0.10113 -0.00002 0.36425 31 A15 0.05908 0.00550 0.00107 0.36674 32 A16 0.03528 0.04437 -0.00013 0.36689 33 A17 -0.01840 0.03832 -0.00001 0.36690 34 A18 0.02383 0.01803 -0.00015 0.36690 35 A19 -0.00298 0.00080 0.00011 0.36726 36 A20 -0.00065 0.00888 -0.00010 0.36729 37 A21 0.00459 -0.00893 -0.00010 0.36730 38 A22 -0.04502 -0.04774 -0.00004 0.36731 39 A23 0.03592 -0.03949 -0.02722 0.42092 40 A24 -0.03280 -0.01838 0.00008 0.43655 41 A25 0.12203 0.09607 -0.00002 0.46359 42 A26 -0.06056 -0.00013 0.00128 0.48789 43 A27 0.00693 0.11236 0.000001000.00000 44 A28 0.12412 0.09372 0.000001000.00000 45 A29 0.00731 0.11304 0.000001000.00000 46 A30 -0.06255 0.00175 0.000001000.00000 47 D1 0.09095 0.10381 0.000001000.00000 48 D2 0.08938 0.09901 0.000001000.00000 49 D3 -0.00519 -0.12033 0.000001000.00000 50 D4 -0.00675 -0.12513 0.000001000.00000 51 D5 0.06353 0.04414 0.000001000.00000 52 D6 0.07911 0.08528 0.000001000.00000 53 D7 -0.01057 -0.12245 0.000001000.00000 54 D8 0.06620 0.04533 0.000001000.00000 55 D9 0.08178 0.08647 0.000001000.00000 56 D10 -0.00790 -0.12127 0.000001000.00000 57 D11 -0.00297 0.00265 0.000001000.00000 58 D12 0.01017 0.00496 0.000001000.00000 59 D13 0.04190 -0.00276 0.000001000.00000 60 D14 -0.05011 0.00984 0.000001000.00000 61 D15 -0.03697 0.01216 0.000001000.00000 62 D16 -0.00525 0.00443 0.000001000.00000 63 D17 -0.01825 0.00200 0.000001000.00000 64 D18 -0.00511 0.00431 0.000001000.00000 65 D19 0.02662 -0.00341 0.000001000.00000 66 D20 -0.06218 -0.04585 0.000001000.00000 67 D21 -0.06607 -0.04629 0.000001000.00000 68 D22 0.01128 0.12027 0.000001000.00000 69 D23 0.00739 0.11983 0.000001000.00000 70 D24 -0.07750 -0.08739 0.000001000.00000 71 D25 -0.08139 -0.08783 0.000001000.00000 72 D26 0.00405 0.12116 0.000001000.00000 73 D27 -0.09290 -0.10269 0.000001000.00000 74 D28 0.00688 0.12523 0.000001000.00000 75 D29 -0.09008 -0.09861 0.000001000.00000 76 D30 0.05988 0.05256 0.000001000.00000 77 D31 0.05831 0.04776 0.000001000.00000 78 D32 0.00298 -0.00205 0.000001000.00000 79 D33 0.02721 -0.00382 0.000001000.00000 80 D34 0.06478 -0.00706 0.000001000.00000 81 D35 -0.05672 0.00074 0.000001000.00000 82 D36 -0.03249 -0.00103 0.000001000.00000 83 D37 0.00508 -0.00427 0.000001000.00000 84 D38 -0.01913 -0.00242 0.000001000.00000 85 D39 0.00510 -0.00419 0.000001000.00000 86 D40 0.04267 -0.00743 0.000001000.00000 87 D41 -0.06152 -0.05163 0.000001000.00000 88 D42 -0.05870 -0.04755 0.000001000.00000 RFO step: Lambda0=2.595095234D-03 Lambda=-4.40864334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04152231 RMS(Int)= 0.00047202 Iteration 2 RMS(Cart)= 0.00075472 RMS(Int)= 0.00017197 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60445 0.01517 0.00000 0.00692 0.00692 2.61137 R2 2.03006 -0.00023 0.00000 -0.00057 -0.00057 2.02949 R3 2.03016 0.00006 0.00000 -0.00010 -0.00010 2.03006 R4 2.61770 -0.01496 0.00000 -0.00755 -0.00755 2.61015 R5 2.03409 0.00000 0.00000 -0.00008 -0.00008 2.03401 R6 4.21099 0.00146 0.00000 -0.16132 -0.16130 4.04968 R7 2.02913 0.00031 0.00000 0.00039 0.00039 2.02952 R8 2.03006 -0.00021 0.00000 0.00000 0.00000 2.03006 R9 2.61798 -0.01507 0.00000 -0.00787 -0.00786 2.61012 R10 2.03007 -0.00020 0.00000 -0.00001 -0.00001 2.03006 R11 2.02913 0.00030 0.00000 0.00038 0.00038 2.02951 R12 2.60463 0.01512 0.00000 0.00672 0.00671 2.61134 R13 2.03410 -0.00005 0.00000 -0.00006 -0.00006 2.03404 R14 2.03017 0.00007 0.00000 -0.00011 -0.00011 2.03006 R15 2.03005 -0.00024 0.00000 -0.00057 -0.00057 2.02948 R16 3.87075 0.00136 0.00000 0.16502 0.16500 4.03575 A1 2.10333 -0.00170 0.00000 -0.01433 -0.01421 2.08912 A2 2.06706 -0.00090 0.00000 0.00654 0.00668 2.07374 A3 1.99392 0.00000 0.00000 0.00710 0.00683 2.00074 A4 2.12541 0.00010 0.00000 -0.00187 -0.00179 2.12362 A5 2.05062 0.00081 0.00000 -0.00041 -0.00043 2.05019 A6 2.04725 -0.00087 0.00000 0.00203 0.00198 2.04924 A7 1.76994 0.00123 0.00000 0.03379 0.03386 1.80379 A8 2.06547 0.00180 0.00000 0.02034 0.02049 2.08596 A9 2.08597 0.00033 0.00000 -0.01094 -0.01074 2.07523 A10 1.78878 -0.00284 0.00000 -0.02339 -0.02388 1.76490 A11 1.61681 -0.00294 0.00000 -0.01863 -0.01859 1.59823 A12 2.00896 0.00010 0.00000 -0.00717 -0.00754 2.00142 A13 1.77039 0.00123 0.00000 0.03322 0.03331 1.80370 A14 1.61681 -0.00296 0.00000 -0.01848 -0.01848 1.59833 A15 1.78857 -0.00284 0.00000 -0.02315 -0.02361 1.76497 A16 2.08430 0.00034 0.00000 -0.00973 -0.00953 2.07477 A17 2.06689 0.00180 0.00000 0.01933 0.01946 2.08635 A18 2.00901 0.00010 0.00000 -0.00720 -0.00757 2.00144 A19 2.12303 0.00015 0.00000 0.00010 0.00017 2.12320 A20 2.04864 -0.00090 0.00000 0.00091 0.00088 2.04952 A21 2.05197 0.00078 0.00000 -0.00149 -0.00152 2.05045 A22 2.06530 -0.00089 0.00000 0.00789 0.00802 2.07332 A23 2.10485 -0.00171 0.00000 -0.01551 -0.01538 2.08948 A24 1.99392 0.00000 0.00000 0.00709 0.00682 2.00074 A25 1.83816 -0.00151 0.00000 -0.03181 -0.03171 1.80644 A26 1.74079 0.00320 0.00000 0.02314 0.02283 1.76363 A27 1.57989 0.00380 0.00000 0.01443 0.01439 1.59428 A28 1.83855 -0.00149 0.00000 -0.03231 -0.03224 1.80631 A29 1.58005 0.00378 0.00000 0.01435 0.01436 1.59441 A30 1.74051 0.00319 0.00000 0.02356 0.02323 1.76374 D1 3.09108 0.00158 0.00000 -0.01879 -0.01862 3.07246 D2 0.32439 0.00165 0.00000 -0.01848 -0.01834 0.30605 D3 -0.58390 -0.00379 0.00000 -0.01796 -0.01795 -0.60185 D4 2.93259 -0.00373 0.00000 -0.01765 -0.01767 2.91492 D5 -1.11206 -0.00092 0.00000 -0.01601 -0.01586 -1.12792 D6 -3.05062 0.00096 0.00000 -0.01843 -0.01869 -3.06931 D7 0.62774 -0.00357 0.00000 -0.02086 -0.02091 0.60682 D8 1.65532 -0.00064 0.00000 -0.01681 -0.01663 1.63869 D9 -0.28324 0.00123 0.00000 -0.01924 -0.01945 -0.30270 D10 -2.88807 -0.00329 0.00000 -0.02167 -0.02168 -2.90975 D11 -0.00167 0.00003 0.00000 0.00126 0.00125 -0.00041 D12 2.10551 -0.00019 0.00000 -0.00789 -0.00803 2.09748 D13 -2.14545 -0.00134 0.00000 -0.02409 -0.02383 -2.16928 D14 2.14047 0.00139 0.00000 0.02784 0.02756 2.16803 D15 -2.03554 0.00118 0.00000 0.01869 0.01828 -2.01726 D16 -0.00331 0.00003 0.00000 0.00249 0.00248 -0.00083 D17 -2.11050 0.00024 0.00000 0.01159 0.01172 -2.09878 D18 -0.00333 0.00003 0.00000 0.00244 0.00244 -0.00088 D19 2.02890 -0.00112 0.00000 -0.01376 -0.01336 2.01554 D20 1.11415 0.00089 0.00000 0.01477 0.01462 1.12877 D21 -1.65463 0.00062 0.00000 0.01654 0.01635 -1.63828 D22 -0.62540 0.00356 0.00000 0.01950 0.01953 -0.60588 D23 2.88900 0.00329 0.00000 0.02126 0.02125 2.91026 D24 3.05336 -0.00098 0.00000 0.01676 0.01700 3.07036 D25 0.28458 -0.00125 0.00000 0.01853 0.01873 0.30331 D26 0.58189 0.00378 0.00000 0.01916 0.01913 0.60101 D27 -3.09361 -0.00158 0.00000 0.02035 0.02017 -3.07344 D28 -2.93320 0.00371 0.00000 0.01788 0.01789 -2.91531 D29 -0.32551 -0.00165 0.00000 0.01908 0.01893 -0.30658 D30 1.14662 -0.00048 0.00000 -0.01719 -0.01733 1.12929 D31 -1.62007 -0.00042 0.00000 -0.01688 -0.01705 -1.63712 D32 0.00132 -0.00002 0.00000 -0.00098 -0.00098 0.00033 D33 -2.08696 -0.00005 0.00000 -0.00848 -0.00840 -2.09535 D34 2.19397 -0.00107 0.00000 -0.02057 -0.02080 2.17317 D35 -2.18961 0.00102 0.00000 0.01728 0.01749 -2.17212 D36 2.00530 0.00099 0.00000 0.00978 0.01008 2.01538 D37 0.00304 -0.00003 0.00000 -0.00231 -0.00232 0.00072 D38 2.09132 0.00000 0.00000 0.00521 0.00512 2.09644 D39 0.00305 -0.00003 0.00000 -0.00229 -0.00229 0.00076 D40 -1.99921 -0.00105 0.00000 -0.01439 -0.01469 -2.01390 D41 -1.14841 0.00047 0.00000 0.01822 0.01835 -1.13006 D42 1.61969 0.00040 0.00000 0.01695 0.01711 1.63681 Item Value Threshold Converged? Maximum Force 0.015168 0.000450 NO RMS Force 0.003621 0.000300 NO Maximum Displacement 0.128531 0.001800 NO RMS Displacement 0.041542 0.001200 NO Predicted change in Energy=-9.545063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067353 -1.206919 0.177828 2 6 0 1.390577 -0.000416 -0.413328 3 6 0 1.071934 1.205931 0.179121 4 6 0 -1.071066 1.206533 0.178901 5 6 0 -1.390129 0.000594 -0.414121 6 6 0 -1.068272 -1.206013 0.177535 7 1 0 1.272845 -2.125088 -0.339981 8 1 0 1.568181 0.000472 -1.474925 9 1 0 -1.567137 0.001634 -1.475833 10 1 0 -1.093813 -1.280022 1.248941 11 1 0 -1.274520 -2.124354 -0.339655 12 1 0 1.092402 -1.281760 1.249185 13 1 0 1.279406 2.122171 -0.341349 14 1 0 1.101310 1.282108 1.250274 15 1 0 -1.100730 1.281779 1.250114 16 1 0 -1.277980 2.123305 -0.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381879 0.000000 3 C 2.412854 1.381232 0.000000 4 C 3.224529 2.804844 2.143001 0.000000 5 C 2.801376 2.780706 2.804733 1.381218 0.000000 6 C 2.135625 2.801522 3.224587 2.412547 1.381864 7 H 1.073959 2.129195 3.377205 4.106441 3.408145 8 H 2.107181 1.076351 2.106006 3.339962 3.142754 9 H 3.337024 3.142768 3.339745 2.106184 1.076367 10 H 2.413144 3.251573 3.466257 2.707112 2.119800 11 H 2.567848 3.408707 4.106796 3.377144 2.129393 12 H 1.074260 2.120071 2.708148 3.466656 3.251766 13 H 3.375996 2.126715 1.073978 2.575611 3.410689 14 H 2.710452 2.120404 1.074260 2.423380 3.258796 15 H 3.470446 3.258477 2.423478 1.074262 2.120109 16 H 4.106092 3.411252 2.575661 1.073971 2.126935 6 7 8 9 10 6 C 0.000000 7 H 2.567753 0.000000 8 H 3.337232 2.427617 0.000000 9 H 2.107345 3.725400 3.135318 0.000000 10 H 1.074262 2.973193 4.018124 3.048125 0.000000 11 H 1.073953 2.547365 3.726214 2.428240 1.808089 12 H 2.413024 1.808095 3.048157 4.018205 2.186216 13 H 4.105806 4.247264 2.422807 3.726464 4.442534 14 H 3.471109 3.763950 3.047502 4.023913 3.373882 15 H 2.709351 4.446234 4.023763 3.047473 2.561811 16 H 3.375951 4.955356 3.727358 2.423492 3.760844 11 12 13 14 15 11 H 0.000000 12 H 2.972658 0.000000 13 H 4.955352 3.761850 0.000000 14 H 4.447069 2.563884 1.808504 0.000000 15 H 3.762886 3.373657 2.983966 2.202040 0.000000 16 H 4.247661 4.443125 2.557385 2.983332 1.808511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067614 1.206566 0.178093 2 6 0 -1.390471 0.000201 -0.413546 3 6 0 -1.071618 -1.206285 0.178505 4 6 0 1.071382 -1.206374 0.178569 5 6 0 1.390235 -0.000143 -0.413970 6 6 0 1.068011 1.206171 0.178083 7 1 0 -1.273258 2.124874 -0.339408 8 1 0 -1.567934 -0.000342 -1.475167 9 1 0 1.567384 -0.000753 -1.475659 10 1 0 1.093392 1.279796 1.249519 11 1 0 1.274107 2.124751 -0.338744 12 1 0 -1.092824 1.281011 1.249474 13 1 0 -1.278801 -2.122385 -0.342326 14 1 0 -1.101118 -1.282860 1.249626 15 1 0 1.100922 -1.282004 1.249759 16 1 0 1.278584 -2.122907 -0.341477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352262 3.7584608 2.3800448 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 228.8265300331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602798082 A.U. after 14 cycles Convg = 0.1812D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000481187 -0.000274646 0.000241204 2 6 -0.000283675 0.000340703 0.000011254 3 6 0.000801376 -0.000129052 -0.000263200 4 6 -0.000792773 -0.000144263 -0.000254223 5 6 0.000239584 0.000343812 0.000003482 6 6 0.000489971 -0.000260924 0.000248672 7 1 0.000130188 0.000090577 -0.000085561 8 1 -0.000007149 -0.000085142 -0.000021724 9 1 0.000000955 -0.000083491 -0.000001531 10 1 -0.000240765 -0.000002765 0.000010762 11 1 -0.000112968 0.000101089 -0.000109897 12 1 0.000242589 0.000021659 0.000008621 13 1 -0.000160736 0.000102234 0.000088887 14 1 -0.000464006 -0.000069507 0.000028443 15 1 0.000462222 -0.000041003 0.000030556 16 1 0.000176375 0.000090716 0.000064257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801376 RMS 0.000261172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327267 RMS 0.000112486 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 1 2 3 4 5 Eigenvalues --- -0.07579 0.00675 0.01412 0.02385 0.02449 Eigenvalues --- 0.03859 0.04340 0.04432 0.05555 0.05682 Eigenvalues --- 0.06395 0.06678 0.06907 0.07046 0.07257 Eigenvalues --- 0.07724 0.07839 0.07983 0.08318 0.08595 Eigenvalues --- 0.08812 0.09594 0.11758 0.14998 0.15190 Eigenvalues --- 0.15967 0.19311 0.22169 0.36420 0.36429 Eigenvalues --- 0.36673 0.36690 0.36690 0.36695 0.36726 Eigenvalues --- 0.36729 0.36730 0.36731 0.41656 0.43657 Eigenvalues --- 0.46362 0.488031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.13985 0.00186 0.00540 -0.14343 0.00007 R6 R7 R8 R9 R10 1 0.57642 -0.00344 -0.00444 -0.14377 -0.00458 R11 R12 R13 R14 R15 1 -0.00325 0.13975 0.00072 0.00521 0.00211 R16 A1 A2 A3 A4 1 -0.52784 -0.03727 -0.04900 -0.01879 -0.00223 A5 A6 A7 A8 A9 1 -0.00799 0.01113 -0.09735 0.04028 0.04476 A10 A11 A12 A13 A14 1 0.00230 -0.10350 0.01667 -0.09888 -0.10302 A15 A16 A17 A18 A19 1 0.00340 0.04599 0.03940 0.01639 0.00115 A20 A21 A22 A23 A24 1 0.00954 -0.00955 -0.04748 -0.03842 -0.01905 A25 A26 A27 A28 A29 1 0.09435 0.00130 0.11024 0.09246 0.11076 A30 D1 D2 D3 D4 1 0.00270 0.10405 0.09899 -0.11729 -0.12235 D5 D6 D7 D8 D9 1 0.04267 0.08880 -0.12389 0.04382 0.08995 D10 D11 D12 D13 D14 1 -0.12274 0.00187 0.00305 -0.00350 0.00838 D15 D16 D17 D18 D19 1 0.00956 0.00301 0.00187 0.00305 -0.00350 D20 D21 D22 D23 D24 1 -0.04349 -0.04495 0.12291 0.12145 -0.08979 D25 D26 D27 D28 D29 1 -0.09125 0.11751 -0.10364 0.12288 -0.09827 D30 D31 D32 D33 D34 1 0.05372 0.04866 -0.00138 0.00049 -0.00549 D35 D36 D37 D38 D39 1 0.00132 0.00318 -0.00280 -0.00463 -0.00277 D40 D41 D42 1 -0.00874 -0.05341 -0.04804 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 0.13985 0.00053 -0.07579 2 R2 0.00174 0.00186 0.00000 0.00675 3 R3 0.00144 0.00540 0.00001 0.01412 4 R4 -0.02514 -0.14343 0.00003 0.02385 5 R5 0.00000 0.00007 0.00000 0.02449 6 R6 0.63408 0.57642 0.00009 0.03859 7 R7 -0.00173 -0.00344 0.00042 0.04340 8 R8 -0.00144 -0.00444 -0.00020 0.04432 9 R9 -0.02505 -0.14377 0.00000 0.05555 10 R10 -0.00144 -0.00458 -0.00013 0.05682 11 R11 -0.00173 -0.00325 0.00000 0.06395 12 R12 0.02511 0.13975 0.00002 0.06678 13 R13 0.00000 0.00072 0.00001 0.06907 14 R14 0.00144 0.00521 -0.00053 0.07046 15 R15 0.00174 0.00211 0.00017 0.07257 16 R16 -0.63280 -0.52784 -0.00001 0.07724 17 A1 0.02765 -0.03727 0.00034 0.07839 18 A2 -0.04004 -0.04900 0.00001 0.07983 19 A3 -0.02862 -0.01879 0.00000 0.08318 20 A4 0.00014 -0.00223 0.00027 0.08595 21 A5 0.00268 -0.00799 0.00003 0.08812 22 A6 -0.00279 0.01113 -0.00009 0.09594 23 A7 -0.12244 -0.09735 -0.00003 0.11758 24 A8 -0.02712 0.04028 0.00000 0.14998 25 A9 0.04007 0.04476 -0.00002 0.15190 26 A10 0.06081 0.00230 0.00003 0.15967 27 A11 -0.00807 -0.10350 -0.00001 0.19311 28 A12 0.02819 0.01667 0.00014 0.22169 29 A13 -0.12233 -0.09888 0.00000 0.36420 30 A14 -0.00813 -0.10302 0.00002 0.36429 31 A15 0.06078 0.00340 0.00000 0.36673 32 A16 0.03998 0.04599 0.00000 0.36690 33 A17 -0.02706 0.03940 0.00000 0.36690 34 A18 0.02819 0.01639 0.00003 0.36695 35 A19 -0.00012 0.00115 0.00003 0.36726 36 A20 -0.00263 0.00954 0.00000 0.36729 37 A21 0.00279 -0.00955 -0.00001 0.36730 38 A22 -0.04017 -0.04748 0.00000 0.36731 39 A23 0.02774 -0.03842 -0.00025 0.41656 40 A24 -0.02861 -0.01905 0.00001 0.43657 41 A25 0.12243 0.09435 0.00000 0.46362 42 A26 -0.06094 0.00130 0.00002 0.48803 43 A27 0.00803 0.11024 0.000001000.00000 44 A28 0.12251 0.09246 0.000001000.00000 45 A29 0.00809 0.11076 0.000001000.00000 46 A30 -0.06106 0.00270 0.000001000.00000 47 D1 0.08537 0.10405 0.000001000.00000 48 D2 0.08584 0.09899 0.000001000.00000 49 D3 -0.00756 -0.11729 0.000001000.00000 50 D4 -0.00709 -0.12235 0.000001000.00000 51 D5 0.06186 0.04267 0.000001000.00000 52 D6 0.08479 0.08880 0.000001000.00000 53 D7 -0.00776 -0.12389 0.000001000.00000 54 D8 0.06251 0.04382 0.000001000.00000 55 D9 0.08544 0.08995 0.000001000.00000 56 D10 -0.00712 -0.12274 0.000001000.00000 57 D11 -0.00014 0.00187 0.000001000.00000 58 D12 0.01836 0.00305 0.000001000.00000 59 D13 0.05299 -0.00350 0.000001000.00000 60 D14 -0.05335 0.00838 0.000001000.00000 61 D15 -0.03486 0.00956 0.000001000.00000 62 D16 -0.00022 0.00301 0.000001000.00000 63 D17 -0.01872 0.00187 0.000001000.00000 64 D18 -0.00022 0.00305 0.000001000.00000 65 D19 0.03441 -0.00350 0.000001000.00000 66 D20 -0.06183 -0.04349 0.000001000.00000 67 D21 -0.06252 -0.04495 0.000001000.00000 68 D22 0.00777 0.12291 0.000001000.00000 69 D23 0.00707 0.12145 0.000001000.00000 70 D24 -0.08474 -0.08979 0.000001000.00000 71 D25 -0.08544 -0.09125 0.000001000.00000 72 D26 0.00749 0.11751 0.000001000.00000 73 D27 -0.08547 -0.10364 0.000001000.00000 74 D28 0.00708 0.12288 0.000001000.00000 75 D29 -0.08589 -0.09827 0.000001000.00000 76 D30 0.06166 0.05372 0.000001000.00000 77 D31 0.06213 0.04866 0.000001000.00000 78 D32 0.00011 -0.00138 0.000001000.00000 79 D33 0.01923 0.00049 0.000001000.00000 80 D34 0.05400 -0.00549 0.000001000.00000 81 D35 -0.05368 0.00132 0.000001000.00000 82 D36 -0.03456 0.00318 0.000001000.00000 83 D37 0.00022 -0.00280 0.000001000.00000 84 D38 -0.01891 -0.00463 0.000001000.00000 85 D39 0.00021 -0.00277 0.000001000.00000 86 D40 0.03499 -0.00874 0.000001000.00000 87 D41 -0.06175 -0.05341 0.000001000.00000 88 D42 -0.06217 -0.04804 0.000001000.00000 RFO step: Lambda0=3.670583566D-06 Lambda=-1.26010925D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240373 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 0.00020 0.00000 -0.00053 -0.00053 2.61084 R2 2.02949 -0.00001 0.00000 -0.00002 -0.00002 2.02947 R3 2.03006 0.00001 0.00000 0.00004 0.00004 2.03010 R4 2.61015 -0.00021 0.00000 0.00041 0.00041 2.61056 R5 2.03401 0.00002 0.00000 0.00004 0.00004 2.03405 R6 4.04968 -0.00008 0.00000 -0.00943 -0.00943 4.04026 R7 2.02952 0.00001 0.00000 -0.00001 -0.00001 2.02951 R8 2.03006 0.00001 0.00000 0.00004 0.00004 2.03010 R9 2.61012 -0.00020 0.00000 0.00043 0.00043 2.61055 R10 2.03006 0.00001 0.00000 0.00005 0.00005 2.03011 R11 2.02951 0.00001 0.00000 -0.00001 -0.00001 2.02950 R12 2.61134 0.00021 0.00000 -0.00050 -0.00050 2.61084 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R14 2.03006 0.00002 0.00000 0.00004 0.00004 2.03011 R15 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R16 4.03575 -0.00014 0.00000 0.00503 0.00503 4.04077 A1 2.08912 -0.00011 0.00000 -0.00127 -0.00127 2.08784 A2 2.07374 -0.00003 0.00000 0.00060 0.00060 2.07434 A3 2.00074 0.00003 0.00000 0.00095 0.00095 2.00169 A4 2.12362 0.00008 0.00000 0.00020 0.00020 2.12381 A5 2.05019 -0.00008 0.00000 -0.00072 -0.00072 2.04948 A6 2.04924 0.00002 0.00000 0.00078 0.00078 2.05002 A7 1.80379 -0.00002 0.00000 0.00100 0.00100 1.80479 A8 2.08596 0.00015 0.00000 0.00198 0.00198 2.08794 A9 2.07523 0.00004 0.00000 -0.00043 -0.00043 2.07480 A10 1.76490 -0.00012 0.00000 -0.00128 -0.00128 1.76362 A11 1.59823 -0.00025 0.00000 -0.00283 -0.00283 1.59540 A12 2.00142 0.00000 0.00000 -0.00013 -0.00014 2.00128 A13 1.80370 -0.00001 0.00000 0.00102 0.00102 1.80472 A14 1.59833 -0.00026 0.00000 -0.00285 -0.00285 1.59548 A15 1.76497 -0.00012 0.00000 -0.00134 -0.00134 1.76362 A16 2.07477 0.00005 0.00000 -0.00030 -0.00030 2.07447 A17 2.08635 0.00014 0.00000 0.00190 0.00190 2.08825 A18 2.00144 0.00000 0.00000 -0.00015 -0.00015 2.00129 A19 2.12320 0.00007 0.00000 0.00026 0.00026 2.12346 A20 2.04952 0.00002 0.00000 0.00074 0.00074 2.05026 A21 2.05045 -0.00008 0.00000 -0.00074 -0.00074 2.04971 A22 2.07332 -0.00002 0.00000 0.00070 0.00070 2.07402 A23 2.08948 -0.00012 0.00000 -0.00133 -0.00133 2.08814 A24 2.00074 0.00003 0.00000 0.00095 0.00095 2.00169 A25 1.80644 -0.00005 0.00000 -0.00177 -0.00177 1.80467 A26 1.76363 0.00012 0.00000 0.00078 0.00078 1.76441 A27 1.59428 0.00015 0.00000 0.00075 0.00075 1.59503 A28 1.80631 -0.00004 0.00000 -0.00173 -0.00173 1.80458 A29 1.59441 0.00014 0.00000 0.00070 0.00070 1.59511 A30 1.76374 0.00011 0.00000 0.00070 0.00070 1.76444 D1 3.07246 0.00008 0.00000 -0.00086 -0.00086 3.07161 D2 0.30605 0.00003 0.00000 -0.00181 -0.00180 0.30424 D3 -0.60185 -0.00013 0.00000 0.00000 0.00000 -0.60185 D4 2.91492 -0.00018 0.00000 -0.00095 -0.00095 2.91397 D5 -1.12792 -0.00003 0.00000 -0.00144 -0.00144 -1.12936 D6 -3.06931 0.00006 0.00000 -0.00149 -0.00149 -3.07079 D7 0.60682 -0.00033 0.00000 -0.00435 -0.00435 0.60248 D8 1.63869 0.00000 0.00000 -0.00080 -0.00080 1.63790 D9 -0.30270 0.00009 0.00000 -0.00085 -0.00085 -0.30354 D10 -2.90975 -0.00029 0.00000 -0.00371 -0.00371 -2.91346 D11 -0.00041 0.00000 0.00000 0.00008 0.00008 -0.00033 D12 2.09748 -0.00003 0.00000 -0.00089 -0.00089 2.09659 D13 -2.16928 -0.00010 0.00000 -0.00186 -0.00186 -2.17114 D14 2.16803 0.00010 0.00000 0.00212 0.00212 2.17016 D15 -2.01726 0.00008 0.00000 0.00116 0.00116 -2.01610 D16 -0.00083 0.00001 0.00000 0.00019 0.00019 -0.00065 D17 -2.09878 0.00003 0.00000 0.00117 0.00118 -2.09760 D18 -0.00088 0.00001 0.00000 0.00021 0.00021 -0.00067 D19 2.01554 -0.00006 0.00000 -0.00076 -0.00076 2.01478 D20 1.12877 0.00002 0.00000 0.00126 0.00126 1.13003 D21 -1.63828 0.00000 0.00000 0.00062 0.00062 -1.63766 D22 -0.60588 0.00032 0.00000 0.00413 0.00413 -0.60174 D23 2.91026 0.00029 0.00000 0.00350 0.00350 2.91376 D24 3.07036 -0.00008 0.00000 0.00120 0.00120 3.07156 D25 0.30331 -0.00010 0.00000 0.00057 0.00057 0.30388 D26 0.60101 0.00014 0.00000 0.00015 0.00015 0.60117 D27 -3.07344 -0.00006 0.00000 0.00110 0.00110 -3.07234 D28 -2.91531 0.00018 0.00000 0.00109 0.00109 -2.91422 D29 -0.30658 -0.00002 0.00000 0.00204 0.00204 -0.30455 D30 1.12929 0.00002 0.00000 0.00003 0.00003 1.12932 D31 -1.63712 -0.00004 0.00000 -0.00092 -0.00092 -1.63804 D32 0.00033 0.00000 0.00000 -0.00005 -0.00005 0.00028 D33 -2.09535 -0.00002 0.00000 -0.00069 -0.00069 -2.09605 D34 2.17317 -0.00010 0.00000 -0.00192 -0.00192 2.17126 D35 -2.17212 0.00009 0.00000 0.00173 0.00173 -2.17039 D36 2.01538 0.00007 0.00000 0.00109 0.00109 2.01647 D37 0.00072 -0.00001 0.00000 -0.00013 -0.00013 0.00059 D38 2.09644 0.00001 0.00000 0.00050 0.00050 2.09694 D39 0.00076 -0.00001 0.00000 -0.00014 -0.00014 0.00061 D40 -2.01390 -0.00009 0.00000 -0.00137 -0.00137 -2.01527 D41 -1.13006 -0.00001 0.00000 0.00012 0.00012 -1.12994 D42 1.63681 0.00004 0.00000 0.00105 0.00105 1.63786 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.010488 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-4.465277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068688 -1.206941 0.178406 2 6 0 1.389457 -0.000458 -0.413474 3 6 0 1.069436 1.205993 0.178531 4 6 0 -1.068576 1.206635 0.178282 5 6 0 -1.389076 0.000558 -0.414210 6 6 0 -1.069596 -1.206050 0.178110 7 1 0 1.275011 -2.124289 -0.340504 8 1 0 1.566953 -0.000724 -1.475112 9 1 0 -1.566110 0.000439 -1.475922 10 1 0 -1.095894 -1.280275 1.249505 11 1 0 -1.276571 -2.123521 -0.340313 12 1 0 1.094540 -1.281843 1.249761 13 1 0 1.275580 2.123349 -0.340488 14 1 0 1.095760 1.281352 1.249843 15 1 0 -1.095195 1.281286 1.249642 16 1 0 -1.274048 2.124444 -0.340188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381600 0.000000 3 C 2.412934 1.381451 0.000000 4 C 3.223856 2.801638 2.138012 0.000000 5 C 2.801758 2.778533 2.801552 1.381444 0.000000 6 C 2.138285 2.801851 3.223881 2.412685 1.381598 7 H 1.073948 2.128164 3.376750 4.105678 3.408484 8 H 2.106503 1.076374 2.106710 3.337280 3.140640 9 H 3.337174 3.140728 3.337166 2.106855 1.076371 10 H 2.416206 3.252754 3.466579 2.707949 2.120009 11 H 2.570881 3.408879 4.105924 3.376705 2.128339 12 H 1.074280 2.120206 2.708781 3.466938 3.252952 13 H 3.376816 2.128109 1.073973 2.569932 3.407648 14 H 2.709301 2.120358 1.074282 2.416232 3.253293 15 H 3.467162 3.253048 2.416314 1.074288 2.120150 16 H 4.105542 3.408055 2.569929 1.073966 2.128287 6 7 8 9 10 6 C 0.000000 7 H 2.570857 0.000000 8 H 3.337267 2.425304 0.000000 9 H 2.106648 3.724998 3.133063 0.000000 10 H 1.074285 2.976858 4.018899 3.047833 0.000000 11 H 1.073943 2.551582 3.725543 2.425829 1.808654 12 H 2.416126 1.808653 3.047848 4.019036 2.190435 13 H 4.105325 4.247638 2.425687 3.724400 4.442592 14 H 3.467643 3.762941 3.048135 4.019463 3.371243 15 H 2.708446 4.443466 4.019312 3.048119 2.561562 16 H 3.376777 4.954739 3.725007 2.426229 3.761778 11 12 13 14 15 11 H 0.000000 12 H 2.976394 0.000000 13 H 4.954733 3.762579 0.000000 14 H 4.444065 2.563195 1.808438 0.000000 15 H 3.762123 3.371139 2.976266 2.190955 0.000000 16 H 4.247966 4.443078 2.549628 2.975734 1.808442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069029 1.206571 0.178404 2 6 0 -1.389413 -0.000015 -0.413476 3 6 0 -1.069007 -1.206363 0.178529 4 6 0 1.069004 -1.206324 0.178280 5 6 0 1.389120 -0.000145 -0.414212 6 6 0 1.069256 1.206361 0.178108 7 1 0 -1.275643 2.123853 -0.340506 8 1 0 -1.566909 0.000195 -1.475115 9 1 0 1.566154 0.000030 -1.475924 10 1 0 1.095531 1.280594 1.249503 11 1 0 1.275939 2.123898 -0.340315 12 1 0 -1.094904 1.281465 1.249758 13 1 0 -1.274860 -2.123785 -0.340490 14 1 0 -1.095307 -1.281730 1.249841 15 1 0 1.095648 -1.280967 1.249640 16 1 0 1.274768 -2.124068 -0.340190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348084 3.7629578 2.3818047 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 228.8754366741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602801716 A.U. after 10 cycles Convg = 0.4225D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110988 0.000109828 -0.000000023 2 6 0.000081965 -0.000151615 0.000044880 3 6 0.000082240 0.000088996 -0.000007869 4 6 -0.000071282 0.000077790 -0.000004588 5 6 -0.000119123 -0.000154498 0.000063152 6 6 -0.000100993 0.000124321 0.000000595 7 1 0.000004368 -0.000001634 0.000016095 8 1 -0.000005628 0.000038850 -0.000001237 9 1 0.000004786 0.000039257 0.000003923 10 1 -0.000049384 -0.000022900 -0.000029017 11 1 0.000004397 0.000007422 -0.000002658 12 1 0.000050018 -0.000004484 -0.000027271 13 1 0.000048460 -0.000025592 0.000007512 14 1 0.000032440 -0.000055625 -0.000024636 15 1 -0.000032548 -0.000036079 -0.000026960 16 1 -0.000040703 -0.000034036 -0.000011898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154498 RMS 0.000060228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217051 RMS 0.000039719 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 1 2 3 4 5 6 Eigenvalues --- -0.07692 0.00676 0.01298 0.02176 0.02446 Eigenvalues --- 0.03333 0.03872 0.04409 0.05382 0.05553 Eigenvalues --- 0.06397 0.06652 0.06793 0.06904 0.07457 Eigenvalues --- 0.07671 0.07985 0.08319 0.08354 0.08800 Eigenvalues --- 0.09078 0.09608 0.11759 0.15002 0.15232 Eigenvalues --- 0.15936 0.19310 0.22186 0.36416 0.36440 Eigenvalues --- 0.36672 0.36689 0.36690 0.36691 0.36721 Eigenvalues --- 0.36727 0.36730 0.36731 0.41679 0.43652 Eigenvalues --- 0.46359 0.487141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.14228 0.00177 0.00607 -0.14511 0.00041 R6 R7 R8 R9 R10 1 0.55760 -0.00297 -0.00367 -0.14526 -0.00371 R11 R12 R13 R14 R15 1 -0.00279 0.14231 0.00084 0.00596 0.00202 R16 A1 A2 A3 A4 1 -0.55280 -0.03432 -0.04790 -0.01824 0.00107 A5 A6 A7 A8 A9 1 -0.01150 0.01188 -0.09869 0.03933 0.04973 A10 A11 A12 A13 A14 1 -0.00236 -0.10282 0.01489 -0.10005 -0.10240 A15 A16 A17 A18 A19 1 -0.00137 0.05020 0.03914 0.01463 0.00333 A20 A21 A22 A23 A24 1 0.01090 -0.01248 -0.04713 -0.03471 -0.01854 A25 A26 A27 A28 A29 1 0.09386 0.00033 0.10241 0.09215 0.10297 A30 D1 D2 D3 D4 1 0.00147 0.10376 0.09700 -0.10816 -0.11492 D5 D6 D7 D8 D9 1 0.04319 0.09674 -0.12158 0.04519 0.09874 D10 D11 D12 D13 D14 1 -0.11958 0.00107 0.00696 -0.00154 0.00403 D15 D16 D17 D18 D19 1 0.00992 0.00142 -0.00442 0.00147 -0.00704 D20 D21 D22 D23 D24 1 -0.04299 -0.04565 0.12186 0.11921 -0.09639 D25 D26 D27 D28 D29 1 -0.09905 0.10749 -0.10433 0.11491 -0.09691 D30 D31 D32 D33 D34 1 0.05374 0.04697 -0.00077 0.00320 -0.00152 D35 D36 D37 D38 D39 1 -0.00063 0.00333 -0.00139 -0.00539 -0.00143 D40 D41 D42 1 -0.00615 -0.05423 -0.04682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02511 0.14228 -0.00002 -0.07692 2 R2 0.00173 0.00177 0.00000 0.00676 3 R3 0.00144 0.00607 -0.00001 0.01298 4 R4 -0.02511 -0.14511 0.00004 0.02176 5 R5 0.00000 0.00041 0.00000 0.02446 6 R6 0.63342 0.55760 0.00002 0.03333 7 R7 -0.00173 -0.00297 0.00007 0.03872 8 R8 -0.00144 -0.00367 0.00001 0.04409 9 R9 -0.02509 -0.14526 -0.00004 0.05382 10 R10 -0.00144 -0.00371 0.00000 0.05553 11 R11 -0.00173 -0.00279 0.00000 0.06397 12 R12 0.02509 0.14231 -0.00005 0.06652 13 R13 0.00000 0.00084 0.00008 0.06793 14 R14 0.00144 0.00596 -0.00001 0.06904 15 R15 0.00173 0.00202 0.00000 0.07457 16 R16 -0.63349 -0.55280 0.00007 0.07671 17 A1 0.02739 -0.03432 0.00000 0.07985 18 A2 -0.03992 -0.04790 0.00000 0.08319 19 A3 -0.02841 -0.01824 0.00000 0.08354 20 A4 -0.00001 0.00107 0.00003 0.08800 21 A5 0.00272 -0.01150 0.00026 0.09078 22 A6 -0.00272 0.01188 -0.00007 0.09608 23 A7 -0.12242 -0.09869 0.00003 0.11759 24 A8 -0.02747 0.03933 0.00000 0.15002 25 A9 0.03997 0.04973 -0.00011 0.15232 26 A10 0.06088 -0.00236 0.00001 0.15936 27 A11 -0.00803 -0.10282 0.00000 0.19310 28 A12 0.02842 0.01489 -0.00008 0.22186 29 A13 -0.12242 -0.10005 -0.00001 0.36416 30 A14 -0.00808 -0.10240 0.00000 0.36440 31 A15 0.06092 -0.00137 -0.00001 0.36672 32 A16 0.03999 0.05020 -0.00004 0.36689 33 A17 -0.02749 0.03914 -0.00001 0.36690 34 A18 0.02842 0.01463 -0.00004 0.36691 35 A19 0.00000 0.00333 -0.00001 0.36721 36 A20 -0.00270 0.01090 -0.00002 0.36727 37 A21 0.00270 -0.01248 0.00000 0.36730 38 A22 -0.03993 -0.04713 -0.00001 0.36731 39 A23 0.02740 -0.03471 0.00010 0.41679 40 A24 -0.02841 -0.01854 0.00000 0.43652 41 A25 0.12244 0.09386 0.00000 0.46359 42 A26 -0.06088 0.00033 -0.00010 0.48714 43 A27 0.00807 0.10241 0.000001000.00000 44 A28 0.12242 0.09215 0.000001000.00000 45 A29 0.00812 0.10297 0.000001000.00000 46 A30 -0.06092 0.00147 0.000001000.00000 47 D1 0.08508 0.10376 0.000001000.00000 48 D2 0.08564 0.09700 0.000001000.00000 49 D3 -0.00769 -0.10816 0.000001000.00000 50 D4 -0.00713 -0.11492 0.000001000.00000 51 D5 0.06177 0.04319 0.000001000.00000 52 D6 0.08510 0.09674 0.000001000.00000 53 D7 -0.00769 -0.12158 0.000001000.00000 54 D8 0.06232 0.04519 0.000001000.00000 55 D9 0.08565 0.09874 0.000001000.00000 56 D10 -0.00714 -0.11958 0.000001000.00000 57 D11 0.00000 0.00107 0.000001000.00000 58 D12 0.01887 0.00696 0.000001000.00000 59 D13 0.05351 -0.00154 0.000001000.00000 60 D14 -0.05351 0.00403 0.000001000.00000 61 D15 -0.03464 0.00992 0.000001000.00000 62 D16 0.00001 0.00142 0.000001000.00000 63 D17 -0.01886 -0.00442 0.000001000.00000 64 D18 0.00001 0.00147 0.000001000.00000 65 D19 0.03465 -0.00704 0.000001000.00000 66 D20 -0.06180 -0.04299 0.000001000.00000 67 D21 -0.06234 -0.04565 0.000001000.00000 68 D22 0.00766 0.12186 0.000001000.00000 69 D23 0.00712 0.11921 0.000001000.00000 70 D24 -0.08513 -0.09639 0.000001000.00000 71 D25 -0.08567 -0.09905 0.000001000.00000 72 D26 0.00766 0.10749 0.000001000.00000 73 D27 -0.08510 -0.10433 0.000001000.00000 74 D28 0.00711 0.11491 0.000001000.00000 75 D29 -0.08566 -0.09691 0.000001000.00000 76 D30 0.06176 0.05374 0.000001000.00000 77 D31 0.06231 0.04697 0.000001000.00000 78 D32 -0.00002 -0.00077 0.000001000.00000 79 D33 0.01886 0.00320 0.000001000.00000 80 D34 0.05349 -0.00152 0.000001000.00000 81 D35 -0.05353 -0.00063 0.000001000.00000 82 D36 -0.03465 0.00333 0.000001000.00000 83 D37 -0.00002 -0.00139 0.000001000.00000 84 D38 -0.01890 -0.00539 0.000001000.00000 85 D39 -0.00002 -0.00143 0.000001000.00000 86 D40 0.03462 -0.00615 0.000001000.00000 87 D41 -0.06178 -0.05423 0.000001000.00000 88 D42 -0.06233 -0.04682 0.000001000.00000 RFO step: Lambda0=2.951153884D-09 Lambda=-1.42136078D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067425 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00009 0.00000 -0.00016 -0.00016 2.61068 R2 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02945 R3 2.03010 -0.00003 0.00000 -0.00007 -0.00007 2.03003 R4 2.61056 0.00001 0.00000 -0.00006 -0.00006 2.61051 R5 2.03405 0.00000 0.00000 0.00001 0.00001 2.03406 R6 4.04026 0.00022 0.00000 0.00295 0.00295 4.04320 R7 2.02951 -0.00002 0.00000 -0.00005 -0.00005 2.02946 R8 2.03010 -0.00003 0.00000 -0.00008 -0.00008 2.03002 R9 2.61055 0.00001 0.00000 -0.00004 -0.00004 2.61052 R10 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03003 R11 2.02950 -0.00002 0.00000 -0.00005 -0.00005 2.02945 R12 2.61084 -0.00010 0.00000 -0.00015 -0.00015 2.61069 R13 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03403 R14 2.03011 -0.00003 0.00000 -0.00007 -0.00007 2.03004 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 4.04077 0.00019 0.00000 0.00270 0.00270 4.04347 A1 2.08784 0.00000 0.00000 -0.00016 -0.00016 2.08769 A2 2.07434 -0.00001 0.00000 0.00003 0.00003 2.07437 A3 2.00169 -0.00001 0.00000 0.00003 0.00003 2.00172 A4 2.12381 -0.00003 0.00000 -0.00013 -0.00013 2.12369 A5 2.04948 0.00005 0.00000 0.00020 0.00020 2.04967 A6 2.05002 -0.00002 0.00000 -0.00011 -0.00011 2.04991 A7 1.80479 0.00000 0.00000 -0.00005 -0.00005 1.80474 A8 2.08794 -0.00001 0.00000 0.00009 0.00009 2.08803 A9 2.07480 -0.00003 0.00000 -0.00043 -0.00043 2.07437 A10 1.76362 0.00004 0.00000 0.00039 0.00039 1.76401 A11 1.59540 0.00002 0.00000 -0.00007 -0.00007 1.59533 A12 2.00128 0.00002 0.00000 0.00020 0.00020 2.00148 A13 1.80472 0.00001 0.00000 0.00004 0.00004 1.80476 A14 1.59548 0.00001 0.00000 -0.00013 -0.00013 1.59535 A15 1.76362 0.00003 0.00000 0.00032 0.00032 1.76394 A16 2.07447 -0.00003 0.00000 -0.00037 -0.00037 2.07410 A17 2.08825 -0.00002 0.00000 0.00005 0.00005 2.08830 A18 2.00129 0.00002 0.00000 0.00020 0.00020 2.00149 A19 2.12346 -0.00004 0.00000 -0.00012 -0.00012 2.12333 A20 2.05026 -0.00003 0.00000 -0.00013 -0.00013 2.05014 A21 2.04971 0.00005 0.00000 0.00018 0.00018 2.04989 A22 2.07402 0.00000 0.00000 0.00007 0.00007 2.07409 A23 2.08814 -0.00001 0.00000 -0.00018 -0.00018 2.08796 A24 2.00169 -0.00001 0.00000 0.00004 0.00004 2.00173 A25 1.80467 0.00002 0.00000 0.00000 0.00000 1.80468 A26 1.76441 -0.00001 0.00000 -0.00003 -0.00003 1.76438 A27 1.59503 0.00003 0.00000 0.00026 0.00026 1.59529 A28 1.80458 0.00003 0.00000 0.00010 0.00010 1.80469 A29 1.59511 0.00002 0.00000 0.00021 0.00021 1.59532 A30 1.76444 -0.00001 0.00000 -0.00014 -0.00014 1.76430 D1 3.07161 0.00000 0.00000 0.00001 0.00001 3.07161 D2 0.30424 0.00002 0.00000 0.00015 0.00015 0.30439 D3 -0.60185 -0.00004 0.00000 -0.00020 -0.00020 -0.60205 D4 2.91397 -0.00002 0.00000 -0.00006 -0.00006 2.91392 D5 -1.12936 0.00001 0.00000 -0.00014 -0.00014 -1.12950 D6 -3.07079 -0.00003 0.00000 -0.00064 -0.00064 -3.07143 D7 0.60248 0.00002 0.00000 -0.00040 -0.00040 0.60208 D8 1.63790 0.00001 0.00000 -0.00022 -0.00022 1.63768 D9 -0.30354 -0.00003 0.00000 -0.00071 -0.00071 -0.30426 D10 -2.91346 0.00002 0.00000 -0.00048 -0.00048 -2.91394 D11 -0.00033 0.00000 0.00000 0.00011 0.00011 -0.00023 D12 2.09659 -0.00002 0.00000 -0.00031 -0.00031 2.09628 D13 -2.17114 0.00000 0.00000 -0.00010 -0.00010 -2.17123 D14 2.17016 0.00000 0.00000 0.00035 0.00035 2.17051 D15 -2.01610 -0.00002 0.00000 -0.00006 -0.00006 -2.01617 D16 -0.00065 0.00001 0.00000 0.00015 0.00015 -0.00050 D17 -2.09760 0.00003 0.00000 0.00058 0.00058 -2.09702 D18 -0.00067 0.00001 0.00000 0.00017 0.00017 -0.00050 D19 2.01478 0.00003 0.00000 0.00038 0.00038 2.01516 D20 1.13003 -0.00002 0.00000 -0.00013 -0.00013 1.12990 D21 -1.63766 -0.00001 0.00000 0.00004 0.00004 -1.63761 D22 -0.60174 -0.00003 0.00000 0.00012 0.00012 -0.60162 D23 2.91376 -0.00002 0.00000 0.00030 0.00030 2.91405 D24 3.07156 0.00002 0.00000 0.00032 0.00032 3.07188 D25 0.30388 0.00003 0.00000 0.00049 0.00049 0.30437 D26 0.60117 0.00005 0.00000 0.00039 0.00039 0.60155 D27 -3.07234 0.00001 0.00000 0.00024 0.00024 -3.07210 D28 -2.91422 0.00002 0.00000 0.00015 0.00015 -2.91407 D29 -0.30455 -0.00002 0.00000 0.00001 0.00001 -0.30454 D30 1.12932 0.00000 0.00000 0.00012 0.00012 1.12944 D31 -1.63804 0.00002 0.00000 0.00026 0.00026 -1.63778 D32 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D33 -2.09605 -0.00001 0.00000 -0.00015 -0.00015 -2.09620 D34 2.17126 0.00000 0.00000 -0.00022 -0.00022 2.17103 D35 -2.17039 0.00000 0.00000 0.00019 0.00019 -2.17020 D36 2.01647 -0.00001 0.00000 0.00003 0.00003 2.01651 D37 0.00059 -0.00001 0.00000 -0.00004 -0.00004 0.00055 D38 2.09694 0.00000 0.00000 0.00010 0.00010 2.09704 D39 0.00061 -0.00001 0.00000 -0.00005 -0.00005 0.00056 D40 -2.01527 0.00000 0.00000 -0.00012 -0.00012 -2.01539 D41 -1.12994 0.00001 0.00000 0.00005 0.00005 -1.12989 D42 1.63786 -0.00002 0.00000 -0.00019 -0.00019 1.63767 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002306 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-7.092079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069411 -1.206795 0.178505 2 6 0 1.390168 -0.000485 -0.413534 3 6 0 1.070217 1.205953 0.178466 4 6 0 -1.069355 1.206622 0.178133 5 6 0 -1.389898 0.000521 -0.414242 6 6 0 -1.070301 -1.205893 0.178221 7 1 0 1.275692 -2.124128 -0.340429 8 1 0 1.567457 -0.000670 -1.475213 9 1 0 -1.566847 0.000438 -1.475961 10 1 0 -1.096821 -1.280105 1.249577 11 1 0 -1.277130 -2.123348 -0.340266 12 1 0 1.095544 -1.281631 1.249822 13 1 0 1.276800 2.123346 -0.340258 14 1 0 1.096421 1.280786 1.249776 15 1 0 -1.095872 1.280932 1.249477 16 1 0 -1.275127 2.124410 -0.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412748 1.381422 0.000000 4 C 3.224733 2.802933 2.139572 0.000000 5 C 2.803063 2.780066 2.802951 1.381426 0.000000 6 C 2.139713 2.803050 3.224720 2.412515 1.381517 7 H 1.073938 2.127982 3.376524 4.106343 3.409538 8 H 2.106554 1.076380 2.106619 3.338246 3.141911 9 H 3.338342 3.142083 3.338337 2.106752 1.076364 10 H 2.417671 3.253995 3.467538 2.707870 2.119951 11 H 2.572052 3.409750 4.106503 3.376479 2.128146 12 H 1.074245 2.120116 2.708601 3.467955 3.254296 13 H 3.376679 2.128116 1.073947 2.571684 3.409273 14 H 2.708581 2.120034 1.074240 2.417541 3.254200 15 H 3.467595 3.253925 2.417567 1.074246 2.119874 16 H 4.106440 3.409451 2.571618 1.073941 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.572127 0.000000 8 H 3.338289 2.425270 0.000000 9 H 2.106683 3.726022 3.134303 0.000000 10 H 1.074251 2.978139 4.019927 3.047831 0.000000 11 H 1.073933 2.552822 3.726331 2.425739 1.808638 12 H 2.417633 1.808632 3.047848 4.020189 2.192365 13 H 4.106280 4.247474 2.425706 3.725975 4.443550 14 H 3.467923 3.762224 3.047880 4.020190 3.371717 15 H 2.707866 4.443709 4.019921 3.047867 2.561037 16 H 3.376631 4.955477 3.726191 2.426170 3.761638 11 12 13 14 15 11 H 0.000000 12 H 2.977658 0.000000 13 H 4.955499 3.762324 0.000000 14 H 4.444110 2.562417 1.808495 0.000000 15 H 3.761550 3.371800 2.977666 2.192294 0.000000 16 H 4.247758 4.444027 2.551928 2.977244 1.808500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069832 -1.206382 0.178513 2 6 0 1.390134 0.000048 -0.413526 3 6 0 1.069728 1.206366 0.178474 4 6 0 -1.069844 1.206229 0.178141 5 6 0 -1.389932 0.000006 -0.414234 6 6 0 -1.069881 -1.206287 0.178230 7 1 0 1.276458 -2.123638 -0.340420 8 1 0 1.567423 -0.000070 -1.475205 9 1 0 -1.566881 -0.000143 -1.475953 10 1 0 -1.096372 -1.280509 1.249586 11 1 0 -1.276364 -2.123820 -0.340258 12 1 0 1.095993 -1.281209 1.249830 13 1 0 1.275966 2.123836 -0.340250 14 1 0 1.095904 1.281208 1.249785 15 1 0 -1.096389 1.280528 1.249486 16 1 0 -1.275962 2.123939 -0.340195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353960 3.7587915 2.3803149 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 228.8360242661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802343 A.U. after 13 cycles Convg = 0.3879D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057712 0.000013817 -0.000025136 2 6 -0.000132429 -0.000057789 -0.000029949 3 6 0.000052127 0.000071414 0.000015844 4 6 -0.000044908 0.000065907 0.000015969 5 6 0.000115842 -0.000058457 -0.000000572 6 6 -0.000051324 0.000019393 -0.000025400 7 1 -0.000019904 -0.000023343 0.000023364 8 1 0.000019596 0.000013805 0.000006278 9 1 -0.000017084 0.000014262 0.000001097 10 1 0.000013795 -0.000022045 0.000000726 11 1 0.000018953 -0.000015465 0.000008952 12 1 -0.000012398 -0.000005794 0.000003193 13 1 0.000003766 -0.000003673 -0.000001010 14 1 -0.000016563 -0.000008324 0.000012338 15 1 0.000017906 0.000007323 0.000009472 16 1 -0.000005089 -0.000011028 -0.000015164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132429 RMS 0.000037255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055948 RMS 0.000017378 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 1 2 3 4 5 6 7 Eigenvalues --- -0.07690 0.00585 0.00774 0.01705 0.02449 Eigenvalues --- 0.03165 0.03994 0.04421 0.05393 0.05553 Eigenvalues --- 0.06398 0.06681 0.06903 0.07100 0.07471 Eigenvalues --- 0.07706 0.07985 0.08318 0.08365 0.08808 Eigenvalues --- 0.09435 0.10263 0.11767 0.15001 0.15191 Eigenvalues --- 0.15932 0.19308 0.22904 0.36418 0.36439 Eigenvalues --- 0.36672 0.36690 0.36690 0.36719 0.36725 Eigenvalues --- 0.36728 0.36730 0.36731 0.41485 0.43657 Eigenvalues --- 0.46361 0.488571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R1 R2 R3 R4 R5 1 0.14217 0.00169 0.00592 -0.14572 0.00038 R6 R7 R8 R9 R10 1 0.55741 -0.00300 -0.00391 -0.14591 -0.00395 R11 R12 R13 R14 R15 1 -0.00285 0.14216 0.00076 0.00582 0.00192 R16 A1 A2 A3 A4 1 -0.55145 -0.03476 -0.04841 -0.01827 0.00031 A5 A6 A7 A8 A9 1 -0.01133 0.01171 -0.09753 0.03909 0.05017 A10 A11 A12 A13 A14 1 -0.00352 -0.10292 0.01477 -0.09902 -0.10239 A15 A16 A17 A18 A19 1 -0.00245 0.05009 0.03942 0.01448 0.00185 A20 A21 A22 A23 A24 1 0.01126 -0.01178 -0.04812 -0.03470 -0.01861 A25 A26 A27 A28 A29 1 0.09464 0.00127 0.10250 0.09288 0.10314 A30 D1 D2 D3 D4 1 0.00249 0.10332 0.09885 -0.11051 -0.11497 D5 D6 D7 D8 D9 1 0.04507 0.09939 -0.11889 0.04483 0.09915 D10 D11 D12 D13 D14 1 -0.11912 0.00037 0.00636 -0.00246 0.00298 D15 D16 D17 D18 D19 1 0.00897 0.00015 -0.00579 0.00020 -0.00863 D20 D21 D22 D23 D24 1 -0.04360 -0.04516 0.12058 0.11902 -0.09751 D25 D26 D27 D28 D29 1 -0.09907 0.10870 -0.10523 0.11496 -0.09896 D30 D31 D32 D33 D34 1 0.05180 0.04734 -0.00028 0.00449 -0.00031 D35 D36 D37 D38 D39 1 -0.00036 0.00440 -0.00040 -0.00522 -0.00046 D40 D41 D42 1 -0.00526 -0.05337 -0.04710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02511 0.14217 0.00000 -0.07690 2 R2 0.00173 0.00169 -0.00003 0.00585 3 R3 0.00144 0.00592 0.00002 0.00774 4 R4 -0.02511 -0.14572 -0.00002 0.01705 5 R5 0.00000 0.00038 0.00000 0.02449 6 R6 0.63342 0.55741 -0.00003 0.03165 7 R7 -0.00173 -0.00300 0.00001 0.03994 8 R8 -0.00144 -0.00391 -0.00001 0.04421 9 R9 -0.02509 -0.14591 0.00000 0.05393 10 R10 -0.00144 -0.00395 0.00000 0.05553 11 R11 -0.00173 -0.00285 0.00000 0.06398 12 R12 0.02509 0.14216 0.00000 0.06681 13 R13 0.00000 0.00076 0.00000 0.06903 14 R14 0.00144 0.00582 0.00002 0.07100 15 R15 0.00173 0.00192 0.00000 0.07471 16 R16 -0.63347 -0.55145 0.00000 0.07706 17 A1 0.02740 -0.03476 0.00000 0.07985 18 A2 -0.03995 -0.04841 0.00000 0.08318 19 A3 -0.02841 -0.01827 0.00003 0.08365 20 A4 -0.00001 0.00031 0.00000 0.08808 21 A5 0.00272 -0.01133 0.00000 0.09435 22 A6 -0.00271 0.01171 -0.00006 0.10263 23 A7 -0.12243 -0.09753 0.00000 0.11767 24 A8 -0.02744 0.03909 0.00000 0.15001 25 A9 0.03996 0.05017 -0.00003 0.15191 26 A10 0.06090 -0.00352 0.00000 0.15932 27 A11 -0.00807 -0.10292 0.00000 0.19308 28 A12 0.02842 0.01477 0.00011 0.22904 29 A13 -0.12242 -0.09902 0.00000 0.36418 30 A14 -0.00812 -0.10239 0.00000 0.36439 31 A15 0.06093 -0.00245 -0.00001 0.36672 32 A16 0.03997 0.05009 0.00000 0.36690 33 A17 -0.02746 0.03942 0.00000 0.36690 34 A18 0.02842 0.01448 0.00001 0.36719 35 A19 0.00000 0.00185 0.00001 0.36725 36 A20 -0.00271 0.01126 0.00001 0.36728 37 A21 0.00270 -0.01178 0.00001 0.36730 38 A22 -0.03995 -0.04812 0.00000 0.36731 39 A23 0.02741 -0.03470 0.00006 0.41485 40 A24 -0.02841 -0.01861 0.00000 0.43657 41 A25 0.12244 0.09464 0.00000 0.46361 42 A26 -0.06088 0.00127 0.00005 0.48857 43 A27 0.00808 0.10250 0.000001000.00000 44 A28 0.12242 0.09288 0.000001000.00000 45 A29 0.00812 0.10314 0.000001000.00000 46 A30 -0.06091 0.00249 0.000001000.00000 47 D1 0.08508 0.10332 0.000001000.00000 48 D2 0.08564 0.09885 0.000001000.00000 49 D3 -0.00768 -0.11051 0.000001000.00000 50 D4 -0.00712 -0.11497 0.000001000.00000 51 D5 0.06178 0.04507 0.000001000.00000 52 D6 0.08511 0.09939 0.000001000.00000 53 D7 -0.00767 -0.11889 0.000001000.00000 54 D8 0.06233 0.04483 0.000001000.00000 55 D9 0.08566 0.09915 0.000001000.00000 56 D10 -0.00712 -0.11912 0.000001000.00000 57 D11 0.00000 0.00037 0.000001000.00000 58 D12 0.01887 0.00636 0.000001000.00000 59 D13 0.05352 -0.00246 0.000001000.00000 60 D14 -0.05352 0.00298 0.000001000.00000 61 D15 -0.03464 0.00897 0.000001000.00000 62 D16 0.00000 0.00015 0.000001000.00000 63 D17 -0.01887 -0.00579 0.000001000.00000 64 D18 0.00001 0.00020 0.000001000.00000 65 D19 0.03465 -0.00863 0.000001000.00000 66 D20 -0.06179 -0.04360 0.000001000.00000 67 D21 -0.06234 -0.04516 0.000001000.00000 68 D22 0.00765 0.12058 0.000001000.00000 69 D23 0.00710 0.11902 0.000001000.00000 70 D24 -0.08513 -0.09751 0.000001000.00000 71 D25 -0.08568 -0.09907 0.000001000.00000 72 D26 0.00766 0.10870 0.000001000.00000 73 D27 -0.08510 -0.10523 0.000001000.00000 74 D28 0.00710 0.11496 0.000001000.00000 75 D29 -0.08565 -0.09896 0.000001000.00000 76 D30 0.06178 0.05180 0.000001000.00000 77 D31 0.06234 0.04734 0.000001000.00000 78 D32 -0.00001 -0.00028 0.000001000.00000 79 D33 0.01885 0.00449 0.000001000.00000 80 D34 0.05350 -0.00031 0.000001000.00000 81 D35 -0.05352 -0.00036 0.000001000.00000 82 D36 -0.03466 0.00440 0.000001000.00000 83 D37 -0.00001 -0.00040 0.000001000.00000 84 D38 -0.01887 -0.00522 0.000001000.00000 85 D39 -0.00001 -0.00046 0.000001000.00000 86 D40 0.03463 -0.00526 0.000001000.00000 87 D41 -0.06179 -0.05337 0.000001000.00000 88 D42 -0.06235 -0.04710 0.000001000.00000 RFO step: Lambda0=7.493311527D-13 Lambda=-3.75465640D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040379 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00000 0.00000 -0.00006 -0.00006 2.61062 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R3 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R4 2.61051 0.00005 0.00000 0.00011 0.00011 2.61062 R5 2.03406 0.00000 0.00000 0.00000 0.00000 2.03407 R6 4.04320 -0.00001 0.00000 0.00160 0.00160 4.04480 R7 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02944 R8 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R9 2.61052 0.00005 0.00000 0.00013 0.00013 2.61064 R10 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R11 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02943 R12 2.61069 0.00000 0.00000 -0.00007 -0.00007 2.61062 R13 2.03403 0.00000 0.00000 -0.00001 -0.00001 2.03403 R14 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R15 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04347 -0.00004 0.00000 0.00149 0.00149 4.04496 A1 2.08769 0.00002 0.00000 0.00032 0.00032 2.08801 A2 2.07437 0.00000 0.00000 0.00028 0.00028 2.07465 A3 2.00172 -0.00001 0.00000 0.00000 0.00000 2.00172 A4 2.12369 0.00005 0.00000 0.00052 0.00052 2.12421 A5 2.04967 -0.00001 0.00000 0.00008 0.00008 2.04976 A6 2.04991 -0.00004 0.00000 -0.00030 -0.00030 2.04961 A7 1.80474 -0.00003 0.00000 -0.00072 -0.00072 1.80402 A8 2.08803 0.00000 0.00000 0.00004 0.00004 2.08807 A9 2.07437 0.00001 0.00000 0.00013 0.00013 2.07450 A10 1.76401 0.00001 0.00000 0.00010 0.00010 1.76411 A11 1.59533 0.00000 0.00000 -0.00028 -0.00028 1.59505 A12 2.00148 0.00000 0.00000 0.00031 0.00031 2.00179 A13 1.80476 -0.00003 0.00000 -0.00056 -0.00056 1.80419 A14 1.59535 0.00000 0.00000 -0.00043 -0.00043 1.59492 A15 1.76394 0.00002 0.00000 0.00010 0.00010 1.76404 A16 2.07410 0.00001 0.00000 0.00005 0.00005 2.07415 A17 2.08830 -0.00001 0.00000 0.00012 0.00012 2.08842 A18 2.00149 0.00000 0.00000 0.00029 0.00029 2.00178 A19 2.12333 0.00006 0.00000 0.00032 0.00032 2.12365 A20 2.05014 -0.00004 0.00000 -0.00016 -0.00016 2.04998 A21 2.04989 -0.00001 0.00000 0.00022 0.00022 2.05011 A22 2.07409 0.00001 0.00000 0.00015 0.00015 2.07424 A23 2.08796 0.00002 0.00000 0.00047 0.00047 2.08843 A24 2.00173 -0.00001 0.00000 -0.00002 -0.00002 2.00172 A25 1.80468 -0.00002 0.00000 -0.00067 -0.00067 1.80401 A26 1.76438 -0.00001 0.00000 -0.00019 -0.00019 1.76418 A27 1.59529 0.00000 0.00000 -0.00031 -0.00031 1.59497 A28 1.80469 -0.00002 0.00000 -0.00054 -0.00054 1.80414 A29 1.59532 0.00000 0.00000 -0.00037 -0.00037 1.59496 A30 1.76430 -0.00001 0.00000 -0.00031 -0.00031 1.76399 D1 3.07161 0.00000 0.00000 0.00044 0.00044 3.07205 D2 0.30439 -0.00002 0.00000 -0.00040 -0.00040 0.30399 D3 -0.60205 0.00002 0.00000 0.00167 0.00167 -0.60037 D4 2.91392 0.00000 0.00000 0.00083 0.00083 2.91475 D5 -1.12950 -0.00002 0.00000 -0.00119 -0.00119 -1.13069 D6 -3.07143 -0.00001 0.00000 -0.00083 -0.00083 -3.07226 D7 0.60208 -0.00003 0.00000 -0.00191 -0.00191 0.60017 D8 1.63768 0.00001 0.00000 -0.00027 -0.00027 1.63740 D9 -0.30426 0.00002 0.00000 0.00009 0.00009 -0.30416 D10 -2.91394 0.00000 0.00000 -0.00099 -0.00099 -2.91492 D11 -0.00023 0.00000 0.00000 0.00015 0.00015 -0.00008 D12 2.09628 0.00001 0.00000 -0.00001 -0.00001 2.09627 D13 -2.17123 0.00001 0.00000 0.00020 0.00020 -2.17103 D14 2.17051 -0.00001 0.00000 -0.00005 -0.00005 2.17045 D15 -2.01617 0.00000 0.00000 -0.00021 -0.00021 -2.01638 D16 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D17 -2.09702 0.00000 0.00000 0.00021 0.00021 -2.09680 D18 -0.00050 0.00001 0.00000 0.00005 0.00005 -0.00045 D19 2.01516 0.00001 0.00000 0.00026 0.00026 2.01543 D20 1.12990 0.00001 0.00000 0.00093 0.00093 1.13083 D21 -1.63761 -0.00001 0.00000 -0.00025 -0.00025 -1.63786 D22 -0.60162 0.00003 0.00000 0.00176 0.00176 -0.59986 D23 2.91405 0.00000 0.00000 0.00058 0.00058 2.91463 D24 3.07188 0.00001 0.00000 0.00072 0.00072 3.07259 D25 0.30437 -0.00001 0.00000 -0.00047 -0.00047 0.30390 D26 0.60155 -0.00002 0.00000 -0.00188 -0.00188 0.59968 D27 -3.07210 0.00000 0.00000 -0.00063 -0.00063 -3.07273 D28 -2.91407 0.00000 0.00000 -0.00077 -0.00077 -2.91484 D29 -0.30454 0.00002 0.00000 0.00048 0.00048 -0.30406 D30 1.12944 0.00002 0.00000 0.00100 0.00100 1.13043 D31 -1.63778 0.00000 0.00000 0.00015 0.00015 -1.63763 D32 0.00028 0.00000 0.00000 0.00030 0.00030 0.00058 D33 -2.09620 -0.00001 0.00000 0.00034 0.00034 -2.09586 D34 2.17103 0.00001 0.00000 0.00048 0.00048 2.17151 D35 -2.17020 -0.00001 0.00000 0.00030 0.00030 -2.16990 D36 2.01651 -0.00002 0.00000 0.00033 0.00033 2.01684 D37 0.00055 -0.00001 0.00000 0.00047 0.00047 0.00102 D38 2.09704 0.00000 0.00000 0.00039 0.00039 2.09743 D39 0.00056 -0.00001 0.00000 0.00043 0.00043 0.00099 D40 -2.01539 0.00001 0.00000 0.00057 0.00057 -2.01482 D41 -1.12989 -0.00002 0.00000 -0.00117 -0.00117 -1.13106 D42 1.63767 0.00000 0.00000 -0.00006 -0.00006 1.63761 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001772 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.878209D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3163 1.5091 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0747 1.0848 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5091 1.3163 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 1.5527 5.9365 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5091 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3163 1.5091 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 5.9365 1.5527 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6156 121.8619 109.9646 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8525 121.8191 109.9634 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6901 116.3187 107.699 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6784 124.8019 124.8019 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4376 119.677 115.5127 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.451 115.5127 119.677 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.404 111.3624 29.3729 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6354 109.9646 121.8619 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8529 109.9634 121.8191 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0705 108.3532 145.9601 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4054 109.4109 95.2453 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6763 107.699 116.3187 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4049 111.3624 29.3729 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4068 109.4109 95.2453 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0665 108.3532 145.9601 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8372 109.9634 121.8191 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6506 109.9646 121.8619 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6769 107.699 116.3187 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.658 124.8019 124.8019 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4641 115.5127 119.677 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4503 119.677 115.5127 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8364 121.8191 109.9634 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6313 121.8619 109.9646 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6908 116.3187 107.699 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4003 29.3729 111.3624 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0914 145.9601 108.3532 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4032 95.2453 109.4109 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4009 29.3729 111.3624 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4054 95.2453 109.4109 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0867 145.9601 108.3532 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9905 179.0672 -125.22 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4403 0.1732 55.8447 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4947 -1.158 -6.7897 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9551 179.948 174.2751 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7155 -114.6602 -26.8284 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.98 125.22 -179.0672 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4964 6.7897 1.158 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8319 64.2751 152.0656 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4326 -55.8447 -0.1732 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9562 -174.2751 -179.948 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0131 -180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1083 -58.229 -23.6042 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4024 58.9332 135.0308 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3609 -58.9332 -135.0308 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5178 62.8378 21.365 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0285 -180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1503 58.229 23.6042 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0289 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4604 -62.8378 -21.365 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7384 114.6602 26.8284 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8284 -64.2751 -152.0656 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4704 -6.7897 -1.158 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9628 174.2751 179.948 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0057 -125.22 179.0672 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4389 55.8447 0.1732 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4665 1.158 6.7897 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0183 -179.0672 125.22 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9639 -179.948 -174.2751 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4487 -0.1732 -55.8447 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7121 26.8284 114.6602 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8381 -152.0656 -64.2751 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0161 180.0 -180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1033 23.6042 58.229 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.391 -135.0308 -58.9332 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3433 135.0308 58.9332 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5373 -21.365 -62.8378 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0316 180.0 -180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1516 -23.6042 -58.229 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0322 180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4734 21.365 62.8378 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7378 -26.8284 -114.6602 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8318 152.0656 64.2751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069411 -1.206795 0.178505 2 6 0 1.390168 -0.000485 -0.413534 3 6 0 1.070217 1.205953 0.178466 4 6 0 -1.069355 1.206622 0.178133 5 6 0 -1.389898 0.000521 -0.414242 6 6 0 -1.070301 -1.205893 0.178221 7 1 0 1.275692 -2.124128 -0.340429 8 1 0 1.567457 -0.000670 -1.475213 9 1 0 -1.566847 0.000438 -1.475961 10 1 0 -1.096821 -1.280105 1.249577 11 1 0 -1.277130 -2.123348 -0.340266 12 1 0 1.095544 -1.281631 1.249822 13 1 0 1.276800 2.123346 -0.340258 14 1 0 1.096421 1.280786 1.249776 15 1 0 -1.095872 1.280932 1.249477 16 1 0 -1.275127 2.124410 -0.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412748 1.381422 0.000000 4 C 3.224733 2.802933 2.139572 0.000000 5 C 2.803063 2.780066 2.802951 1.381426 0.000000 6 C 2.139713 2.803050 3.224720 2.412515 1.381517 7 H 1.073938 2.127982 3.376524 4.106343 3.409538 8 H 2.106554 1.076380 2.106619 3.338246 3.141911 9 H 3.338342 3.142083 3.338337 2.106752 1.076364 10 H 2.417671 3.253995 3.467538 2.707870 2.119951 11 H 2.572052 3.409750 4.106503 3.376479 2.128146 12 H 1.074245 2.120116 2.708601 3.467955 3.254296 13 H 3.376679 2.128116 1.073947 2.571684 3.409273 14 H 2.708581 2.120034 1.074240 2.417541 3.254200 15 H 3.467595 3.253925 2.417567 1.074246 2.119874 16 H 4.106440 3.409451 2.571618 1.073941 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.572127 0.000000 8 H 3.338289 2.425270 0.000000 9 H 2.106683 3.726022 3.134303 0.000000 10 H 1.074251 2.978139 4.019927 3.047831 0.000000 11 H 1.073933 2.552822 3.726331 2.425739 1.808638 12 H 2.417633 1.808632 3.047848 4.020189 2.192365 13 H 4.106280 4.247474 2.425706 3.725975 4.443550 14 H 3.467923 3.762224 3.047880 4.020190 3.371717 15 H 2.707866 4.443709 4.019921 3.047867 2.561037 16 H 3.376631 4.955477 3.726191 2.426170 3.761638 11 12 13 14 15 11 H 0.000000 12 H 2.977658 0.000000 13 H 4.955499 3.762324 0.000000 14 H 4.444110 2.562417 1.808495 0.000000 15 H 3.761550 3.371800 2.977666 2.192294 0.000000 16 H 4.247758 4.444027 2.551928 2.977244 1.808500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069832 -1.206382 0.178513 2 6 0 1.390134 0.000048 -0.413526 3 6 0 1.069728 1.206366 0.178474 4 6 0 -1.069844 1.206229 0.178141 5 6 0 -1.389932 0.000006 -0.414234 6 6 0 -1.069881 -1.206287 0.178230 7 1 0 1.276458 -2.123638 -0.340420 8 1 0 1.567423 -0.000070 -1.475205 9 1 0 -1.566881 -0.000143 -1.475953 10 1 0 -1.096372 -1.280509 1.249586 11 1 0 -1.276364 -2.123820 -0.340258 12 1 0 1.095993 -1.281209 1.249830 13 1 0 1.275966 2.123836 -0.340250 14 1 0 1.095904 1.281208 1.249785 15 1 0 -1.096389 1.280528 1.249486 16 1 0 -1.275962 2.123939 -0.340195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353960 3.7587915 2.3803149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03911 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52290 -0.50441 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31357 -0.29213 Alpha virt. eigenvalues -- 0.14555 0.17078 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43029 0.48098 0.53544 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84109 0.87178 0.96811 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00493 1.01015 1.07042 Alpha virt. eigenvalues -- 1.08304 1.09480 1.12997 1.16175 1.18654 Alpha virt. eigenvalues -- 1.25684 1.25772 1.31743 1.32582 1.32650 Alpha virt. eigenvalues -- 1.36831 1.37296 1.37349 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43860 1.46657 1.47392 1.61236 1.78590 Alpha virt. eigenvalues -- 1.84830 1.86680 1.97394 2.11047 2.63442 Alpha virt. eigenvalues -- 2.69591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.439192 -0.105827 -0.020027 -0.032988 0.081252 2 C 0.439192 5.281906 0.439212 -0.033010 -0.085951 -0.032994 3 C -0.105827 0.439212 5.342294 0.081168 -0.033004 -0.020028 4 C -0.020027 -0.033010 0.081168 5.342302 0.439212 -0.105900 5 C -0.032988 -0.085951 -0.033004 0.439212 5.281955 0.439192 6 C 0.081252 -0.032994 -0.020028 -0.105900 0.439192 5.342209 7 H 0.392457 -0.044253 0.003251 0.000121 0.000417 -0.009499 8 H -0.043505 0.407769 -0.043489 0.000475 -0.000293 0.000475 9 H 0.000474 -0.000294 0.000475 -0.043455 0.407748 -0.043472 10 H -0.016296 -0.000076 0.000333 0.000908 -0.054323 0.395178 11 H -0.009501 0.000416 0.000121 0.003251 -0.044226 0.392455 12 H 0.395163 -0.054287 0.000909 0.000333 -0.000075 -0.016295 13 H 0.003249 -0.044224 0.392449 -0.009509 0.000417 0.000121 14 H 0.000905 -0.054294 0.395174 -0.016297 -0.000075 0.000332 15 H 0.000333 -0.000076 -0.016297 0.395189 -0.054328 0.000903 16 H 0.000121 0.000417 -0.009511 0.392448 -0.044198 0.003249 7 8 9 10 11 12 1 C 0.392457 -0.043505 0.000474 -0.016296 -0.009501 0.395163 2 C -0.044253 0.407769 -0.000294 -0.000076 0.000416 -0.054287 3 C 0.003251 -0.043489 0.000475 0.000333 0.000121 0.000909 4 C 0.000121 0.000475 -0.043455 0.000908 0.003251 0.000333 5 C 0.000417 -0.000293 0.407748 -0.054323 -0.044226 -0.000075 6 C -0.009499 0.000475 -0.043472 0.395178 0.392455 -0.016295 7 H 0.468390 -0.002375 -0.000007 0.000227 -0.000080 -0.023481 8 H -0.002375 0.469826 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469752 0.002375 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477466 -0.023479 -0.001576 11 H -0.000080 -0.000007 -0.002370 -0.023479 0.468349 0.000226 12 H -0.023481 0.002375 -0.000006 -0.001576 0.000226 0.477442 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002375 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000905 0.000333 0.000121 2 C -0.044224 -0.054294 -0.000076 0.000417 3 C 0.392449 0.395174 -0.016297 -0.009511 4 C -0.009509 -0.016297 0.395189 0.392448 5 C 0.000417 -0.000075 -0.054328 -0.044198 6 C 0.000121 0.000332 0.000903 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468377 -0.023496 0.000227 -0.000081 14 H -0.023496 0.477453 -0.001579 0.000226 15 H 0.000227 -0.001579 0.477474 -0.023494 16 H -0.000081 0.000226 -0.023494 0.468337 Mulliken atomic charges: 1 1 C -0.427204 2 C -0.219454 3 C -0.427231 4 C -0.427207 5 C -0.219481 6 C -0.427179 7 H 0.214925 8 H 0.208723 9 H 0.208747 10 H 0.217623 11 H 0.214938 12 H 0.217631 13 H 0.214942 14 H 0.217638 15 H 0.217633 16 H 0.214954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005352 2 C -0.010730 3 C 0.005350 4 C 0.005379 5 C -0.010734 6 C 0.005383 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7168 ZZ= -36.1437 XY= -0.0001 XZ= -0.0017 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9283 YY= 3.1776 ZZ= 2.7506 XY= -0.0001 XZ= -0.0017 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0061 ZZZ= 1.4127 XYY= -0.0013 XXY= -0.0039 XXZ= -2.2461 XZZ= -0.0014 YZZ= -0.0010 YYZ= -1.4209 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1767 YYYY= -307.7587 ZZZZ= -89.1398 XXXY= -0.0006 XXXZ= -0.0351 YYYX= 0.0001 YYYZ= 0.0039 ZZZX= -0.0216 ZZZY= 0.0028 XXYY= -116.4669 XXZZ= -75.9967 YYZZ= -68.2288 XXYZ= 0.0046 YYXZ= -0.0078 ZZXY= -0.0002 N-N= 2.288360242661D+02 E-N=-9.960176334945D+02 KE= 2.312137299339D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# opt=qst3 freq hf/3-21g geom=connectivity||REACPROD_TSOPTFREQ_BOATQST3||0,1|C,1.0694 114947,-1.2067947558,0.1785047791|C,1.3901678409,-0.0004847222,-0.4135 343473|C,1.0702165238,1.2059533002,0.1784658268|C,-1.0693550707,1.2066 22467,0.1781328565|C,-1.3898975725,0.00052067,-0.4142420875|C,-1.07030 09202,-1.2058928456,0.1782211632|H,1.2756919535,-2.1241277673,-0.34042 89342|H,1.5674566093,-0.0006700914,-1.4752131026|H,-1.5668465225,0.000 4383594,-1.4759613259|H,-1.0968207963,-1.2801051825,1.2495770843|H,-1. 2771303004,-2.1233480156,-0.3402662579|H,1.0955438025,-1.2816311866,1. 2498215715|H,1.2768004245,2.123346203,-0.3402582816|H,1.096421276,1.28 07860269,1.2497760732|H,-1.0958722503,1.2809316337,1.2494773406|H,-1.2 751274924,2.1244099068,-0.3402033584||Version=IA32W-G03RevE.01|State=1 -A|HF=-231.6028023|RMSD=3.879e-009|RMSF=3.725e-005|Thermal=0.|Dipole=- 0.0002235,0.0001171,0.0623622|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:34:05 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; --------------------------- REACPROD_TSOPTFREQ_BOATQST3 --------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\REACPROD_TSOPTFREQ_BOATQST3.chk Charge = 0 Multiplicity = 1 C,0,1.0694114947,-1.2067947558,0.1785047791 C,0,1.3901678409,-0.0004847222,-0.4135343473 C,0,1.0702165238,1.2059533002,0.1784658268 C,0,-1.0693550707,1.206622467,0.1781328565 C,0,-1.3898975725,0.00052067,-0.4142420875 C,0,-1.0703009202,-1.2058928456,0.1782211632 H,0,1.2756919535,-2.1241277673,-0.3404289342 H,0,1.5674566093,-0.0006700914,-1.4752131026 H,0,-1.5668465225,0.0004383594,-1.4759613259 H,0,-1.0968207963,-1.2801051825,1.2495770843 H,0,-1.2771303004,-2.1233480156,-0.3402662579 H,0,1.0955438025,-1.2816311866,1.2498215715 H,0,1.2768004245,2.123346203,-0.3402582816 H,0,1.096421276,1.2807860269,1.2497760732 H,0,-1.0958722503,1.2809316337,1.2494773406 H,0,-1.2751274924,2.1244099068,-0.3402033584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1396 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6156 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8525 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6901 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6784 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.451 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.404 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6354 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8529 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0705 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.4054 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6763 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.4049 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4068 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0665 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8372 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6506 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6769 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.658 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4641 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8364 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6313 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6908 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.4003 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0914 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4032 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4009 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.4054 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0867 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9905 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4403 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4947 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9551 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7155 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.98 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4964 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8319 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4326 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9562 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.0131 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1083 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.4024 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3609 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5178 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.0285 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1503 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.0289 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4604 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7384 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8284 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4704 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9628 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0057 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4389 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4665 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0183 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9639 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4487 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7121 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8381 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0161 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1033 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.391 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3433 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5373 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0316 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1516 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0322 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4734 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7378 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069411 -1.206795 0.178505 2 6 0 1.390168 -0.000485 -0.413534 3 6 0 1.070217 1.205953 0.178466 4 6 0 -1.069355 1.206622 0.178133 5 6 0 -1.389898 0.000521 -0.414242 6 6 0 -1.070301 -1.205893 0.178221 7 1 0 1.275692 -2.124128 -0.340429 8 1 0 1.567457 -0.000670 -1.475213 9 1 0 -1.566847 0.000438 -1.475961 10 1 0 -1.096821 -1.280105 1.249577 11 1 0 -1.277130 -2.123348 -0.340266 12 1 0 1.095544 -1.281631 1.249822 13 1 0 1.276800 2.123346 -0.340258 14 1 0 1.096421 1.280786 1.249776 15 1 0 -1.095872 1.280932 1.249477 16 1 0 -1.275127 2.124410 -0.340203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381513 0.000000 3 C 2.412748 1.381422 0.000000 4 C 3.224733 2.802933 2.139572 0.000000 5 C 2.803063 2.780066 2.802951 1.381426 0.000000 6 C 2.139713 2.803050 3.224720 2.412515 1.381517 7 H 1.073938 2.127982 3.376524 4.106343 3.409538 8 H 2.106554 1.076380 2.106619 3.338246 3.141911 9 H 3.338342 3.142083 3.338337 2.106752 1.076364 10 H 2.417671 3.253995 3.467538 2.707870 2.119951 11 H 2.572052 3.409750 4.106503 3.376479 2.128146 12 H 1.074245 2.120116 2.708601 3.467955 3.254296 13 H 3.376679 2.128116 1.073947 2.571684 3.409273 14 H 2.708581 2.120034 1.074240 2.417541 3.254200 15 H 3.467595 3.253925 2.417567 1.074246 2.119874 16 H 4.106440 3.409451 2.571618 1.073941 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.572127 0.000000 8 H 3.338289 2.425270 0.000000 9 H 2.106683 3.726022 3.134303 0.000000 10 H 1.074251 2.978139 4.019927 3.047831 0.000000 11 H 1.073933 2.552822 3.726331 2.425739 1.808638 12 H 2.417633 1.808632 3.047848 4.020189 2.192365 13 H 4.106280 4.247474 2.425706 3.725975 4.443550 14 H 3.467923 3.762224 3.047880 4.020190 3.371717 15 H 2.707866 4.443709 4.019921 3.047867 2.561037 16 H 3.376631 4.955477 3.726191 2.426170 3.761638 11 12 13 14 15 11 H 0.000000 12 H 2.977658 0.000000 13 H 4.955499 3.762324 0.000000 14 H 4.444110 2.562417 1.808495 0.000000 15 H 3.761550 3.371800 2.977666 2.192294 0.000000 16 H 4.247758 4.444027 2.551928 2.977244 1.808500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069832 -1.206382 0.178513 2 6 0 1.390134 0.000048 -0.413526 3 6 0 1.069728 1.206366 0.178474 4 6 0 -1.069844 1.206229 0.178141 5 6 0 -1.389932 0.000006 -0.414234 6 6 0 -1.069881 -1.206287 0.178230 7 1 0 1.276458 -2.123638 -0.340420 8 1 0 1.567423 -0.000070 -1.475205 9 1 0 -1.566881 -0.000143 -1.475953 10 1 0 -1.096372 -1.280509 1.249586 11 1 0 -1.276364 -2.123820 -0.340258 12 1 0 1.095993 -1.281209 1.249830 13 1 0 1.275966 2.123836 -0.340250 14 1 0 1.095904 1.281208 1.249785 15 1 0 -1.096389 1.280528 1.249486 16 1 0 -1.275962 2.123939 -0.340195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353960 3.7587915 2.3803149 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 228.8360242661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\REACPROD_TSOPT FREQ_BOATQST3.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602802343 A.U. after 1 cycles Convg = 0.1179D-08 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.35D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09240 -1.03911 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61202 Alpha occ. eigenvalues -- -0.56344 -0.54063 -0.52290 -0.50441 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31357 -0.29213 Alpha virt. eigenvalues -- 0.14555 0.17078 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43029 0.48098 0.53544 Alpha virt. eigenvalues -- 0.59315 0.63302 0.84109 0.87178 0.96811 Alpha virt. eigenvalues -- 0.96901 0.98637 1.00493 1.01015 1.07042 Alpha virt. eigenvalues -- 1.08304 1.09480 1.12997 1.16175 1.18654 Alpha virt. eigenvalues -- 1.25684 1.25772 1.31743 1.32582 1.32650 Alpha virt. eigenvalues -- 1.36831 1.37296 1.37349 1.40832 1.41338 Alpha virt. eigenvalues -- 1.43860 1.46657 1.47392 1.61236 1.78590 Alpha virt. eigenvalues -- 1.84830 1.86680 1.97394 2.11047 2.63442 Alpha virt. eigenvalues -- 2.69591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.439192 -0.105827 -0.020027 -0.032988 0.081252 2 C 0.439192 5.281906 0.439212 -0.033010 -0.085951 -0.032994 3 C -0.105827 0.439212 5.342294 0.081168 -0.033004 -0.020028 4 C -0.020027 -0.033010 0.081168 5.342302 0.439212 -0.105900 5 C -0.032988 -0.085951 -0.033004 0.439212 5.281955 0.439192 6 C 0.081252 -0.032994 -0.020028 -0.105900 0.439192 5.342209 7 H 0.392457 -0.044253 0.003251 0.000121 0.000417 -0.009499 8 H -0.043505 0.407769 -0.043489 0.000475 -0.000293 0.000475 9 H 0.000474 -0.000294 0.000475 -0.043455 0.407748 -0.043472 10 H -0.016296 -0.000076 0.000333 0.000908 -0.054323 0.395178 11 H -0.009501 0.000416 0.000121 0.003251 -0.044226 0.392455 12 H 0.395163 -0.054287 0.000909 0.000333 -0.000075 -0.016295 13 H 0.003249 -0.044224 0.392449 -0.009509 0.000417 0.000121 14 H 0.000905 -0.054294 0.395174 -0.016297 -0.000075 0.000332 15 H 0.000333 -0.000076 -0.016297 0.395189 -0.054328 0.000903 16 H 0.000121 0.000417 -0.009511 0.392448 -0.044198 0.003249 7 8 9 10 11 12 1 C 0.392457 -0.043505 0.000474 -0.016296 -0.009501 0.395163 2 C -0.044253 0.407769 -0.000294 -0.000076 0.000416 -0.054287 3 C 0.003251 -0.043489 0.000475 0.000333 0.000121 0.000909 4 C 0.000121 0.000475 -0.043455 0.000908 0.003251 0.000333 5 C 0.000417 -0.000293 0.407748 -0.054323 -0.044226 -0.000075 6 C -0.009499 0.000475 -0.043472 0.395178 0.392455 -0.016295 7 H 0.468390 -0.002375 -0.000007 0.000227 -0.000080 -0.023481 8 H -0.002375 0.469826 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469752 0.002375 -0.002370 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477466 -0.023479 -0.001576 11 H -0.000080 -0.000007 -0.002370 -0.023479 0.468349 0.000226 12 H -0.023481 0.002375 -0.000006 -0.001576 0.000226 0.477442 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002375 0.001748 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000905 0.000333 0.000121 2 C -0.044224 -0.054294 -0.000076 0.000417 3 C 0.392449 0.395174 -0.016297 -0.009511 4 C -0.009509 -0.016297 0.395189 0.392448 5 C 0.000417 -0.000075 -0.054328 -0.044198 6 C 0.000121 0.000332 0.000903 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001748 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468377 -0.023496 0.000227 -0.000081 14 H -0.023496 0.477453 -0.001579 0.000226 15 H 0.000227 -0.001579 0.477474 -0.023494 16 H -0.000081 0.000226 -0.023494 0.468337 Mulliken atomic charges: 1 1 C -0.427204 2 C -0.219454 3 C -0.427231 4 C -0.427207 5 C -0.219481 6 C -0.427179 7 H 0.214925 8 H 0.208723 9 H 0.208747 10 H 0.217623 11 H 0.214938 12 H 0.217631 13 H 0.214942 14 H 0.217638 15 H 0.217633 16 H 0.214954 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005352 2 C -0.010730 3 C 0.005350 4 C 0.005380 5 C -0.010734 6 C 0.005383 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064488 2 C -0.169005 3 C 0.064436 4 C 0.064416 5 C -0.169017 6 C 0.064477 7 H 0.004868 8 H 0.022904 9 H 0.022955 10 H 0.003671 11 H 0.004909 12 H 0.003688 13 H 0.004905 14 H 0.003687 15 H 0.003673 16 H 0.004944 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073044 2 C -0.146100 3 C 0.073028 4 C 0.073033 5 C -0.146061 6 C 0.073057 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0003 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8226 YY= -35.7168 ZZ= -36.1437 XY= -0.0001 XZ= -0.0017 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9283 YY= 3.1776 ZZ= 2.7506 XY= -0.0001 XZ= -0.0017 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0061 ZZZ= 1.4127 XYY= -0.0013 XXY= -0.0039 XXZ= -2.2461 XZZ= -0.0014 YZZ= -0.0010 YYZ= -1.4209 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1767 YYYY= -307.7587 ZZZZ= -89.1398 XXXY= -0.0006 XXXZ= -0.0351 YYYX= 0.0001 YYYZ= 0.0039 ZZZX= -0.0216 ZZZY= 0.0028 XXYY= -116.4669 XXZZ= -75.9967 YYZZ= -68.2288 XXYZ= 0.0046 YYXZ= -0.0078 ZZXY= -0.0002 N-N= 2.288360242661D+02 E-N=-9.960176335868D+02 KE= 2.312137299675D+02 Exact polarizability: 63.741 0.000 74.221 0.001 0.001 50.335 Approx polarizability: 59.568 0.000 74.137 0.002 0.001 47.598 Full mass-weighted force constant matrix: Low frequencies --- -840.0458 -5.4472 -1.6413 -0.0002 0.0003 0.0006 Low frequencies --- 3.9255 155.1684 381.9811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2548087 1.1602315 0.3270382 Diagonal vibrational hyperpolarizability: -0.0257310 -0.0045974 -0.5184731 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0458 155.1683 381.9811 Red. masses -- 8.4515 2.2245 5.3889 Frc consts -- 3.5139 0.0316 0.4633 IR Inten -- 1.6454 0.0000 0.0606 Raman Activ -- 26.9864 0.1930 41.8376 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.3168 441.9862 459.2618 Red. masses -- 4.5467 2.1416 2.1380 Frc consts -- 0.4186 0.2465 0.2657 IR Inten -- 0.0000 12.2881 0.0854 Raman Activ -- 21.0637 18.1201 1.7449 Depolar (P) -- 0.7500 0.7500 0.1263 Depolar (U) -- 0.8571 0.8571 0.2243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.06 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.14 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.06 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.03 -0.04 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.09 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.03 -0.04 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.02 0.03 -0.19 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.44 0.00 0.19 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.49 0.00 0.15 10 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.19 -0.13 -0.05 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.04 0.01 -0.08 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.16 -0.27 -0.07 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.02 -0.03 -0.19 14 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.16 0.27 -0.07 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.19 0.13 -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 -- 459.8063 494.2252 858.4803 Red. masses -- 1.7287 1.8146 1.4369 Frc consts -- 0.2153 0.2611 0.6239 IR Inten -- 2.6279 0.0409 0.1273 Raman Activ -- 0.7096 8.1949 5.1488 Depolar (P) -- 0.6723 0.2001 0.7293 Depolar (U) -- 0.8041 0.3334 0.8435 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 6 0.05 0.00 -0.10 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.03 -0.08 0.02 -0.05 -0.08 0.02 0.00 -0.03 0.01 4 6 0.00 0.09 -0.03 0.05 -0.09 0.02 0.00 -0.03 0.01 5 6 0.01 0.00 0.14 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.00 -0.09 -0.03 0.05 0.09 0.02 0.00 0.04 0.01 7 1 0.04 -0.04 0.25 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.21 0.00 -0.07 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.06 0.00 0.12 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.06 -0.39 -0.06 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.29 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.12 0.33 0.04 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.04 0.04 0.25 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.12 -0.33 0.04 -0.12 -0.32 0.04 0.21 0.08 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 -0.29 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.4422 872.0966 886.1092 Red. masses -- 1.2608 1.4580 1.0880 Frc consts -- 0.5564 0.6533 0.5033 IR Inten -- 15.8249 72.0098 7.5323 Raman Activ -- 1.1224 6.2384 0.6344 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 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 -- 981.3123 1085.3696 1105.8277 Red. masses -- 1.2299 1.0421 1.8285 Frc consts -- 0.6978 0.7233 1.3174 IR Inten -- 0.0000 0.0000 2.6502 Raman Activ -- 0.7776 3.8345 7.1966 Depolar (P) -- 0.7500 0.7500 0.0457 Depolar (U) -- 0.8571 0.8571 0.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.4049 1131.1608 1160.8407 Red. masses -- 1.0766 1.9131 1.2592 Frc consts -- 0.7948 1.4422 0.9998 IR Inten -- 0.2034 26.4899 0.1561 Raman Activ -- 0.0001 0.1155 19.2004 Depolar (P) -- 0.6534 0.7500 0.3219 Depolar (U) -- 0.7904 0.8571 0.4870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.35 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.12 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.35 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6289 1188.1822 1198.3340 Red. masses -- 1.2209 1.2189 1.2364 Frc consts -- 0.9723 1.0139 1.0461 IR Inten -- 31.5640 0.0001 0.0001 Raman Activ -- 2.9804 5.4150 6.9493 Depolar (P) -- 0.7496 0.1470 0.7500 Depolar (U) -- 0.8569 0.2564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.02 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.6170 1396.5510 1403.1501 Red. masses -- 1.2708 1.4486 2.0925 Frc consts -- 1.1119 1.6646 2.4273 IR Inten -- 20.3120 3.5492 2.0951 Raman Activ -- 3.2409 7.0485 2.6281 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 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.42 -0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 14 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7157 1423.5555 1583.0159 Red. masses -- 1.8752 1.3469 1.3352 Frc consts -- 2.2206 1.6082 1.9714 IR Inten -- 0.1066 0.0001 10.4083 Raman Activ -- 9.9320 8.8054 0.0174 Depolar (P) -- 0.0499 0.7500 0.7498 Depolar (U) -- 0.0951 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.16 0.00 0.63 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.11 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7727 1671.4531 1687.0327 Red. masses -- 1.1983 1.2690 1.4349 Frc consts -- 1.8069 2.0889 2.4061 IR Inten -- 0.0001 0.5804 2.0057 Raman Activ -- 9.3100 3.5482 20.4432 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 -0.01 0.09 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.03 0.00 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.03 0.00 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.33 0.05 -0.15 0.40 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.46 -0.08 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.05 -0.15 0.40 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.11 -0.46 -0.08 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.33 -0.06 0.02 -0.06 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.05 -0.12 0.01 15 1 -0.05 0.26 -0.03 -0.04 0.32 -0.06 0.05 -0.12 0.01 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 0.02 -0.06 31 32 33 A A A Frequencies -- 1687.2128 1747.5111 3301.9954 Red. masses -- 1.2932 2.8539 1.0709 Frc consts -- 2.1690 5.1348 6.8792 IR Inten -- 6.5213 0.0000 0.3789 Raman Activ -- 13.5309 22.0641 20.5993 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 0.01 0.02 -0.02 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.02 0.04 0.02 0.00 -0.22 0.00 -0.01 0.00 0.05 3 6 0.00 -0.09 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 -0.09 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.02 0.04 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 0.02 -0.02 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 -0.04 -0.11 0.17 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 -0.11 0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.11 0.03 0.00 -0.38 0.00 0.09 0.00 0.52 10 1 -0.02 -0.14 -0.03 0.01 0.30 0.07 0.00 -0.01 0.19 11 1 0.04 -0.11 0.17 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 0.02 -0.14 -0.03 0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 0.02 0.17 0.42 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 0.10 0.44 -0.08 -0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.10 0.44 -0.08 -0.01 0.30 -0.08 0.00 0.01 0.19 16 1 -0.02 0.17 0.42 -0.01 0.00 0.20 -0.05 0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8222 3307.2974 3308.9499 Red. masses -- 1.0589 1.0815 1.0755 Frc consts -- 6.8061 6.9700 6.9380 IR Inten -- 0.0005 27.4482 31.1147 Raman Activ -- 27.0427 77.4936 2.2733 Depolar (P) -- 0.7500 0.7019 0.7492 Depolar (U) -- 0.8571 0.8249 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 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.03 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 7 1 -0.05 0.26 0.16 0.03 -0.14 -0.08 0.03 -0.17 -0.10 8 1 0.00 0.00 0.01 -0.11 0.00 0.65 0.07 0.00 -0.39 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 0.07 0.00 0.43 10 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 0.02 -0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.16 -0.09 0.03 0.16 0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 -0.02 0.35 13 1 0.05 0.26 -0.16 0.03 0.14 -0.08 0.03 0.17 -0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 0.02 0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 16 1 0.05 -0.26 0.16 -0.03 0.16 -0.09 0.03 -0.16 0.10 37 38 39 A A A Frequencies -- 3317.4569 3324.5977 3379.7284 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5042 IR Inten -- 30.9890 1.0983 0.0002 Raman Activ -- 0.2777 362.0251 23.4789 Depolar (P) -- 0.7387 0.0785 0.7500 Depolar (U) -- 0.8497 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 7 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 0.07 -0.33 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.02 0.30 11 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 0.07 0.33 0.19 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 13 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.31 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.31 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 -- 3383.8345 3396.7811 3403.6121 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5728 7.6027 IR Inten -- 1.5802 12.5625 40.1269 Raman Activ -- 36.0893 92.0448 97.7294 Depolar (P) -- 0.7500 0.7500 0.6040 Depolar (U) -- 0.8571 0.8571 0.7531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.32 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.92363 480.13868 758.19430 X 1.00000 -0.00001 -0.00018 Y 0.00001 1.00000 0.00002 Z 0.00018 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18039 0.11424 Rotational constants (GHZ): 4.53540 3.75879 2.38031 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.8 (Joules/Mol) 95.30326 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.25 549.58 568.77 635.92 660.77 (Kelvin) 661.56 711.08 1235.16 1245.18 1254.75 1274.91 1411.89 1561.60 1591.04 1610.57 1627.49 1670.19 1672.76 1709.53 1724.13 1753.32 2009.32 2018.82 2039.77 2048.18 2277.60 2301.71 2404.85 2427.26 2427.52 2514.28 4750.83 4752.02 4758.46 4760.84 4773.07 4783.35 4862.67 4868.58 4887.20 4897.03 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.608 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257228D-56 -56.589682 -130.302558 Total V=0 0.185357D+14 13.268010 30.550722 Vib (Bot) 0.645953D-69 -69.189799 -159.315400 Vib (Bot) 1 0.130479D+01 0.115540 0.266040 Vib (Bot) 2 0.472680D+00 -0.325433 -0.749337 Vib (Bot) 3 0.452410D+00 -0.344468 -0.793167 Vib (Bot) 4 0.390504D+00 -0.408374 -0.940316 Vib (Bot) 5 0.370577D+00 -0.431122 -0.992694 Vib (Bot) 6 0.369972D+00 -0.431831 -0.994329 Vib (Bot) 7 0.334248D+00 -0.475932 -1.095873 Vib (V=0) 0.465471D+01 0.667893 1.537880 Vib (V=0) 1 0.189731D+01 0.278138 0.640436 Vib (V=0) 2 0.118806D+01 0.074838 0.172322 Vib (V=0) 3 0.117430D+01 0.069777 0.160669 Vib (V=0) 4 0.113442D+01 0.054775 0.126125 Vib (V=0) 5 0.112236D+01 0.050131 0.115430 Vib (V=0) 6 0.112200D+01 0.049991 0.115109 Vib (V=0) 7 0.110143D+01 0.041958 0.096612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136245D+06 5.134320 11.822208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057706 0.000013818 -0.000025139 2 6 -0.000132427 -0.000057779 -0.000029947 3 6 0.000052125 0.000071420 0.000015844 4 6 -0.000044911 0.000065911 0.000015969 5 6 0.000115846 -0.000058447 -0.000000574 6 6 -0.000051323 0.000019395 -0.000025403 7 1 -0.000019903 -0.000023349 0.000023360 8 1 0.000019597 0.000013802 0.000006276 9 1 -0.000017085 0.000014259 0.000001099 10 1 0.000013795 -0.000022046 0.000000730 11 1 0.000018953 -0.000015470 0.000008950 12 1 -0.000012397 -0.000005794 0.000003199 13 1 0.000003765 -0.000003680 -0.000001007 14 1 -0.000016562 -0.000008327 0.000012335 15 1 0.000017907 0.000007322 0.000009469 16 1 -0.000005086 -0.000011036 -0.000015160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132427 RMS 0.000037254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055949 RMS 0.000017378 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07803 0.00294 0.00916 0.01564 0.01655 Eigenvalues --- 0.01702 0.03081 0.03117 0.03762 0.03993 Eigenvalues --- 0.04923 0.04999 0.05487 0.05885 0.06446 Eigenvalues --- 0.06456 0.06623 0.06647 0.06913 0.07540 Eigenvalues --- 0.08521 0.08745 0.10158 0.13080 0.13194 Eigenvalues --- 0.14241 0.16305 0.22106 0.38561 0.38611 Eigenvalues --- 0.38963 0.39088 0.39274 0.39609 0.39766 Eigenvalues --- 0.39802 0.39881 0.40184 0.40264 0.48018 Eigenvalues --- 0.48502 0.577741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15001 -0.00162 -0.00367 0.14995 0.00000 R6 R7 R8 R9 R10 1 -0.55512 0.00162 0.00367 0.14996 0.00367 R11 R12 R13 R14 R15 1 0.00162 -0.15002 0.00000 -0.00367 -0.00162 R16 A1 A2 A3 A4 1 0.55526 0.04029 0.04822 0.01242 0.00002 A5 A6 A7 A8 A9 1 0.01819 -0.01820 0.09563 -0.04029 -0.04820 A10 A11 A12 A13 A14 1 0.00087 0.10168 -0.01240 0.09562 0.10171 A15 A16 A17 A18 A19 1 0.00087 -0.04820 -0.04030 -0.01240 0.00001 A20 A21 A22 A23 A24 1 -0.01820 0.01820 0.04822 0.04029 0.01242 A25 A26 A27 A28 A29 1 -0.09563 -0.00083 -0.10171 -0.09562 -0.10173 A30 D1 D2 D3 D4 1 -0.00084 -0.09727 -0.09357 0.11377 0.11747 D5 D6 D7 D8 D9 1 -0.04823 -0.09733 0.11377 -0.04450 -0.09360 D10 D11 D12 D13 D14 1 0.11750 0.00000 -0.00479 0.00583 -0.00582 D15 D16 D17 D18 D19 1 -0.01061 0.00000 0.00479 0.00000 0.01061 D20 D21 D22 D23 D24 1 0.04827 0.04454 -0.11370 -0.11743 0.09740 D25 D26 D27 D28 D29 1 0.09366 -0.11370 0.09734 -0.11739 0.09365 D30 D31 D32 D33 D34 1 -0.04825 -0.04455 0.00000 -0.00482 0.00581 D35 D36 D37 D38 D39 1 -0.00581 -0.01063 0.00000 0.00482 0.00000 D40 D41 D42 1 0.01063 0.04828 0.04459 Angle between quadratic step and forces= 59.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024908 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00000 0.00000 -0.00013 -0.00013 2.61055 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R4 2.61051 0.00005 0.00000 0.00004 0.00004 2.61055 R5 2.03406 0.00000 0.00000 -0.00002 -0.00002 2.03404 R6 4.04320 -0.00001 0.00000 0.00078 0.00078 4.04398 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R9 2.61052 0.00005 0.00000 0.00004 0.00004 2.61055 R10 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61069 0.00000 0.00000 -0.00014 -0.00014 2.61055 R13 2.03403 0.00000 0.00000 0.00001 0.00001 2.03404 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02944 0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04347 -0.00004 0.00000 0.00051 0.00051 4.04398 A1 2.08769 0.00002 0.00000 0.00041 0.00041 2.08810 A2 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A3 2.00172 -0.00001 0.00000 -0.00007 -0.00007 2.00165 A4 2.12369 0.00005 0.00000 0.00010 0.00010 2.12379 A5 2.04967 -0.00001 0.00000 0.00022 0.00022 2.04989 A6 2.04991 -0.00004 0.00000 -0.00001 -0.00001 2.04989 A7 1.80474 -0.00003 0.00000 -0.00032 -0.00032 1.80442 A8 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A9 2.07437 0.00001 0.00000 0.00001 0.00001 2.07439 A10 1.76401 0.00001 0.00000 0.00005 0.00005 1.76406 A11 1.59533 0.00000 0.00000 -0.00020 -0.00020 1.59512 A12 2.00148 0.00000 0.00000 0.00017 0.00017 2.00165 A13 1.80476 -0.00003 0.00000 -0.00034 -0.00034 1.80442 A14 1.59535 0.00000 0.00000 -0.00022 -0.00022 1.59512 A15 1.76394 0.00002 0.00000 0.00012 0.00012 1.76406 A16 2.07410 0.00001 0.00000 0.00029 0.00029 2.07439 A17 2.08830 -0.00001 0.00000 -0.00020 -0.00020 2.08810 A18 2.00149 0.00000 0.00000 0.00016 0.00016 2.00165 A19 2.12333 0.00006 0.00000 0.00046 0.00046 2.12379 A20 2.05014 -0.00004 0.00000 -0.00024 -0.00024 2.04989 A21 2.04989 -0.00001 0.00000 0.00000 0.00000 2.04989 A22 2.07409 0.00001 0.00000 0.00030 0.00030 2.07439 A23 2.08796 0.00002 0.00000 0.00014 0.00014 2.08810 A24 2.00173 -0.00001 0.00000 -0.00008 -0.00008 2.00165 A25 1.80468 -0.00002 0.00000 -0.00026 -0.00026 1.80442 A26 1.76438 -0.00001 0.00000 -0.00032 -0.00032 1.76406 A27 1.59529 0.00000 0.00000 -0.00016 -0.00016 1.59512 A28 1.80469 -0.00002 0.00000 -0.00027 -0.00027 1.80442 A29 1.59532 0.00000 0.00000 -0.00020 -0.00020 1.59512 A30 1.76430 -0.00001 0.00000 -0.00024 -0.00024 1.76406 D1 3.07161 0.00000 0.00000 0.00033 0.00033 3.07194 D2 0.30439 -0.00002 0.00000 -0.00060 -0.00060 0.30379 D3 -0.60205 0.00002 0.00000 0.00105 0.00105 -0.60100 D4 2.91392 0.00000 0.00000 0.00012 0.00012 2.91404 D5 -1.12950 -0.00002 0.00000 -0.00065 -0.00065 -1.13015 D6 -3.07143 -0.00001 0.00000 -0.00051 -0.00051 -3.07194 D7 0.60208 -0.00003 0.00000 -0.00108 -0.00108 0.60100 D8 1.63768 0.00001 0.00000 0.00033 0.00033 1.63801 D9 -0.30426 0.00002 0.00000 0.00047 0.00047 -0.30379 D10 -2.91394 0.00000 0.00000 -0.00010 -0.00010 -2.91404 D11 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D12 2.09628 0.00001 0.00000 0.00040 0.00040 2.09669 D13 -2.17123 0.00001 0.00000 0.00053 0.00053 -2.17070 D14 2.17051 -0.00001 0.00000 0.00019 0.00019 2.17070 D15 -2.01617 0.00000 0.00000 0.00037 0.00037 -2.01580 D16 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D17 -2.09702 0.00000 0.00000 0.00033 0.00033 -2.09669 D18 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D19 2.01516 0.00001 0.00000 0.00063 0.00063 2.01580 D20 1.12990 0.00001 0.00000 0.00025 0.00025 1.13015 D21 -1.63761 -0.00001 0.00000 -0.00039 -0.00039 -1.63801 D22 -0.60162 0.00003 0.00000 0.00062 0.00062 -0.60100 D23 2.91405 0.00000 0.00000 -0.00002 -0.00002 2.91403 D24 3.07188 0.00001 0.00000 0.00006 0.00006 3.07194 D25 0.30437 -0.00001 0.00000 -0.00058 -0.00058 0.30379 D26 0.60155 -0.00002 0.00000 -0.00056 -0.00056 0.60100 D27 -3.07210 0.00000 0.00000 0.00016 0.00016 -3.07194 D28 -2.91407 0.00000 0.00000 0.00003 0.00003 -2.91403 D29 -0.30454 0.00002 0.00000 0.00075 0.00075 -0.30379 D30 1.12944 0.00002 0.00000 0.00071 0.00071 1.13015 D31 -1.63778 0.00000 0.00000 -0.00022 -0.00022 -1.63801 D32 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D33 -2.09620 -0.00001 0.00000 -0.00049 -0.00049 -2.09669 D34 2.17103 0.00001 0.00000 -0.00033 -0.00033 2.17070 D35 -2.17020 -0.00001 0.00000 -0.00050 -0.00050 -2.17070 D36 2.01651 -0.00002 0.00000 -0.00071 -0.00071 2.01580 D37 0.00055 -0.00001 0.00000 -0.00055 -0.00055 0.00000 D38 2.09704 0.00000 0.00000 -0.00035 -0.00035 2.09669 D39 0.00056 -0.00001 0.00000 -0.00056 -0.00056 0.00000 D40 -2.01539 0.00001 0.00000 -0.00041 -0.00041 -2.01580 D41 -1.12989 -0.00002 0.00000 -0.00026 -0.00026 -1.13015 D42 1.63767 0.00000 0.00000 0.00033 0.00033 1.63801 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.475443D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1396 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1397 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6156 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8525 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6901 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6784 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.451 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.404 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6354 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8529 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0705 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.4054 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6763 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4049 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4068 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0665 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8372 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6506 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6769 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.658 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4641 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4503 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8364 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6313 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6908 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4003 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0914 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4032 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4009 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.4054 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0867 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9905 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4403 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4947 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9551 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7155 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.98 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4964 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8319 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4326 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9562 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.0131 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1083 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.4024 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3609 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5178 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.0285 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1503 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.0289 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4604 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7384 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8284 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4704 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9628 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0057 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4389 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4665 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0183 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9639 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4487 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7121 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8381 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0161 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1033 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.391 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3433 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5373 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0316 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1516 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0322 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4734 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7378 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||REACPROD_TSOPTFREQ_BOA TQST3||0,1|C,1.0694114947,-1.2067947558,0.1785047791|C,1.3901678409,-0 .0004847222,-0.4135343473|C,1.0702165238,1.2059533002,0.1784658268|C,- 1.0693550707,1.206622467,0.1781328565|C,-1.3898975725,0.00052067,-0.41 42420875|C,-1.0703009202,-1.2058928456,0.1782211632|H,1.2756919535,-2. 1241277673,-0.3404289342|H,1.5674566093,-0.0006700914,-1.4752131026|H, -1.5668465225,0.0004383594,-1.4759613259|H,-1.0968207963,-1.2801051825 ,1.2495770843|H,-1.2771303004,-2.1233480156,-0.3402662579|H,1.09554380 25,-1.2816311866,1.2498215715|H,1.2768004245,2.123346203,-0.3402582816 |H,1.096421276,1.2807860269,1.2497760732|H,-1.0958722503,1.2809316337, 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THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:34:27 2011.