Entering Link 1 = C:\G03W\l1.exe PID= 2292. 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 24-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\TS_SKIE_kga08_298.chk --------------------------------------------------------------------- # opt=(calcfc,ts) freq=readisotopes rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2,88=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,88=2/3(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=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,88=2/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- TS_SKIE_kga08_298 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38161 1.41454 0.51246 C 1.25402 0.70039 -0.28667 H 0.0883 1.04714 1.50781 H 0.26884 2.4984 0.37083 H 1.84068 1.22526 -1.05763 C 1.25607 -0.69703 -0.28677 C 0.3857 -1.41382 0.51224 H 1.84484 -1.22014 -1.05731 H 0.27553 -2.49788 0.3701 H 0.09096 -1.04734 1.50748 C -1.45666 0.68967 -0.25219 C -1.45504 -0.69327 -0.25194 H -2.00226 1.23905 0.52947 H -1.29953 -1.24297 -1.19153 H -1.3024 1.23937 -1.19199 H -1.99911 -1.24373 0.53001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1188 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3904 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4024 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.7109 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.369 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.5762 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(7,12) 2.1193 calculate D2E/DX2 analytically ! ! R18 R(7,14) 2.4025 calculate D2E/DX2 analytically ! ! R19 R(7,16) 2.3909 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.3688 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0996 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2398 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9979 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.7335 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.6423 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.1809 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.3937 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.1795 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.3981 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6458 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 120.0028 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.2457 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.7432 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 119.9865 calculate D2E/DX2 analytically ! ! A14 A(12,11,15) 119.9925 calculate D2E/DX2 analytically ! ! A15 A(13,11,15) 115.2859 calculate D2E/DX2 analytically ! ! A16 A(11,12,14) 119.9939 calculate D2E/DX2 analytically ! ! A17 A(11,12,16) 119.9912 calculate D2E/DX2 analytically ! ! A18 A(14,12,16) 115.2847 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -155.6574 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 34.6409 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.5793 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -169.1224 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0027 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 169.8718 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -169.824 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0451 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 169.0825 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -34.6208 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -0.6621 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 155.6345 calculate D2E/DX2 analytically ! ! D13 D(13,11,12,14) 154.4788 calculate D2E/DX2 analytically ! ! D14 D(13,11,12,16) -0.0148 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,14) -0.0023 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,16) -154.4959 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381615 1.414539 0.512462 2 6 0 1.254020 0.700394 -0.286673 3 1 0 0.088303 1.047140 1.507808 4 1 0 0.268839 2.498403 0.370827 5 1 0 1.840682 1.225260 -1.057631 6 6 0 1.256066 -0.697035 -0.286773 7 6 0 0.385698 -1.413823 0.512238 8 1 0 1.844841 -1.220141 -1.057306 9 1 0 0.275535 -2.497878 0.370097 10 1 0 0.090958 -1.047343 1.507477 11 6 0 -1.456665 0.689667 -0.252187 12 6 0 -1.455043 -0.693271 -0.251940 13 1 0 -2.002260 1.239055 0.529472 14 1 0 -1.299531 -1.242971 -1.191531 15 1 0 -1.302401 1.239374 -1.191986 16 1 0 -1.999114 -1.243728 0.530007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381923 0.000000 3 H 1.100784 2.167785 0.000000 4 H 1.098881 2.153074 1.852426 0.000000 5 H 2.151720 1.101832 3.111918 2.476303 0.000000 6 C 2.421195 1.397430 2.761582 3.408501 2.152026 7 C 2.828365 2.421188 2.671318 3.916524 3.397974 8 H 3.398050 2.152068 3.847830 4.283797 2.445404 9 H 3.916443 3.408478 3.727814 4.996286 4.283672 10 H 2.671217 2.761570 2.094485 3.727724 3.847861 11 C 2.118820 2.710925 2.369028 2.576244 3.436291 12 C 2.898359 3.046725 2.916790 3.680543 3.897654 13 H 2.390386 3.399943 2.316123 2.601734 4.157799 14 H 3.576619 3.334076 3.802253 4.347256 3.996378 15 H 2.402443 2.765028 3.043008 2.548791 3.145985 16 H 3.568551 3.876784 3.249843 4.378641 4.833273 6 7 8 9 10 6 C 0.000000 7 C 1.381935 0.000000 8 H 1.101824 2.151762 0.000000 9 H 2.153127 1.098870 2.476452 0.000000 10 H 2.167838 1.100763 3.111925 1.852499 0.000000 11 C 3.046809 2.898847 3.898143 3.680788 2.916977 12 C 2.711336 2.119314 3.437359 2.576516 2.368762 13 H 3.877034 3.569370 4.833807 4.379317 3.250487 14 H 2.765450 2.402503 3.147318 2.548393 3.042429 15 H 3.333893 3.576801 3.996558 4.347072 3.802317 16 H 3.400323 2.390936 4.158858 2.602401 2.315688 11 12 13 14 15 11 C 0.000000 12 C 1.382940 0.000000 13 H 1.100224 2.154979 0.000000 14 H 2.154565 1.099630 3.100989 0.000000 15 H 1.099635 2.154554 1.858285 2.482347 0.000000 16 H 2.155017 1.100207 2.482785 1.858255 3.101042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381615 1.414539 0.512462 2 6 0 1.254020 0.700394 -0.286673 3 1 0 0.088303 1.047140 1.507808 4 1 0 0.268839 2.498403 0.370827 5 1 0 1.840682 1.225260 -1.057631 6 6 0 1.256066 -0.697035 -0.286773 7 6 0 0.385698 -1.413823 0.512238 8 1 0 1.844841 -1.220141 -1.057306 9 1 0 0.275535 -2.497878 0.370097 10 1 0 0.090958 -1.047343 1.507477 11 6 0 -1.456665 0.689667 -0.252187 12 6 0 -1.455043 -0.693271 -0.251940 13 1 0 -2.002260 1.239055 0.529472 14 1 0 -1.299531 -1.242971 -1.191531 15 1 0 -1.302401 1.239374 -1.191986 16 1 0 -1.999114 -1.243728 0.530007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2397059 3.6200429 2.3287645 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6277899761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.541205180 A.U. after 13 cycles Convg = 0.8558D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 10 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 68.13 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18911 -10.18909 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17087 -0.80660 -0.73844 -0.71276 -0.61431 Alpha occ. eigenvalues -- -0.57355 -0.50905 -0.48554 -0.46152 -0.41831 Alpha occ. eigenvalues -- -0.40151 -0.39778 -0.36360 -0.35367 -0.33752 Alpha occ. eigenvalues -- -0.33229 -0.22541 -0.21154 Alpha virt. eigenvalues -- 0.00312 0.02652 0.08947 0.10638 0.13490 Alpha virt. eigenvalues -- 0.13643 0.14420 0.14920 0.17125 0.20230 Alpha virt. eigenvalues -- 0.20237 0.23633 0.24777 0.29434 0.32702 Alpha virt. eigenvalues -- 0.36785 0.42891 0.47528 0.50830 0.51991 Alpha virt. eigenvalues -- 0.56069 0.56470 0.58043 0.61249 0.63513 Alpha virt. eigenvalues -- 0.64127 0.65384 0.68949 0.69746 0.75289 Alpha virt. eigenvalues -- 0.76194 0.81580 0.84576 0.85526 0.85814 Alpha virt. eigenvalues -- 0.86437 0.87623 0.88832 0.92998 0.94787 Alpha virt. eigenvalues -- 0.95456 0.97814 1.02246 1.07184 1.10056 Alpha virt. eigenvalues -- 1.13939 1.18517 1.26413 1.27583 1.40322 Alpha virt. eigenvalues -- 1.46966 1.50327 1.56770 1.64401 1.64834 Alpha virt. eigenvalues -- 1.73139 1.78261 1.79321 1.93905 1.94419 Alpha virt. eigenvalues -- 1.96302 1.96756 2.01139 2.05145 2.06806 Alpha virt. eigenvalues -- 2.09561 2.14011 2.20942 2.21760 2.23273 Alpha virt. eigenvalues -- 2.27591 2.29258 2.44907 2.52521 2.58070 Alpha virt. eigenvalues -- 2.60868 2.61714 2.66844 2.70982 2.87610 Alpha virt. eigenvalues -- 3.05402 4.14009 4.23691 4.27678 4.30717 Alpha virt. eigenvalues -- 4.44656 4.54440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122587 0.532623 0.369172 0.361265 -0.059939 -0.044847 2 C 0.532623 4.797768 -0.028638 -0.027425 0.369468 0.589234 3 H 0.369172 -0.028638 0.570123 -0.040183 0.004944 -0.013283 4 H 0.361265 -0.027425 -0.040183 0.574337 -0.006839 0.005411 5 H -0.059939 0.369468 0.004944 -0.006839 0.617871 -0.043505 6 C -0.044847 0.589234 -0.013283 0.005411 -0.043505 4.797690 7 C -0.035490 -0.044849 0.005826 0.000519 0.006700 0.532624 8 H 0.006700 -0.043505 -0.000027 -0.000154 -0.008153 0.369462 9 H 0.000518 0.005410 -0.000094 -0.000009 -0.000154 -0.027427 10 H 0.005830 -0.013272 0.007047 -0.000094 -0.000027 -0.028647 11 C 0.135224 -0.027162 -0.021442 -0.008561 0.001087 -0.033078 12 C -0.021054 -0.033132 -0.008322 0.001572 0.000023 -0.027095 13 H -0.014100 0.000670 -0.003814 0.000296 -0.000079 0.000971 14 H 0.001287 0.000702 -0.000008 -0.000047 -0.000015 -0.004248 15 H -0.015486 -0.004249 0.001796 -0.001429 0.000786 0.000699 16 H 0.001383 0.000972 0.000790 -0.000044 0.000009 0.000670 7 8 9 10 11 12 1 C -0.035490 0.006700 0.000518 0.005830 0.135224 -0.021054 2 C -0.044849 -0.043505 0.005410 -0.013272 -0.027162 -0.033132 3 H 0.005826 -0.000027 -0.000094 0.007047 -0.021442 -0.008322 4 H 0.000519 -0.000154 -0.000009 -0.000094 -0.008561 0.001572 5 H 0.006700 -0.008153 -0.000154 -0.000027 0.001087 0.000023 6 C 0.532624 0.369462 -0.027427 -0.028647 -0.033078 -0.027095 7 C 5.122574 -0.059933 0.361275 0.369180 -0.021035 0.135167 8 H -0.059933 0.617857 -0.006834 0.004943 0.000023 0.001087 9 H 0.361275 -0.006834 0.574309 -0.040177 0.001570 -0.008557 10 H 0.369180 0.004943 -0.040177 0.570077 -0.008317 -0.021431 11 C -0.021035 0.000023 0.001570 -0.008317 5.055283 0.538338 12 C 0.135167 0.001087 -0.008557 -0.021431 0.538338 5.055369 13 H 0.001385 0.000009 -0.000044 0.000788 0.373472 -0.037922 14 H -0.015465 0.000782 -0.001428 0.001793 -0.034296 0.381354 15 H 0.001286 -0.000015 -0.000047 -0.000008 0.381355 -0.034297 16 H -0.014081 -0.000079 0.000300 -0.003815 -0.037926 0.373477 13 14 15 16 1 C -0.014100 0.001287 -0.015486 0.001383 2 C 0.000670 0.000702 -0.004249 0.000972 3 H -0.003814 -0.000008 0.001796 0.000790 4 H 0.000296 -0.000047 -0.001429 -0.000044 5 H -0.000079 -0.000015 0.000786 0.000009 6 C 0.000971 -0.004248 0.000699 0.000670 7 C 0.001385 -0.015465 0.001286 -0.014081 8 H 0.000009 0.000782 -0.000015 -0.000079 9 H -0.000044 -0.001428 -0.000047 0.000300 10 H 0.000788 0.001793 -0.000008 -0.003815 11 C 0.373472 -0.034296 0.381355 -0.037926 12 C -0.037922 0.381354 -0.034297 0.373477 13 H 0.574315 0.004508 -0.038573 -0.008051 14 H 0.004508 0.558397 -0.008105 -0.038580 15 H -0.038573 -0.008105 0.558418 0.004509 16 H -0.008051 -0.038580 0.004509 0.574330 Mulliken atomic charges: 1 1 C -0.345673 2 C -0.074616 3 H 0.156113 4 H 0.141386 5 H 0.117825 6 C -0.074630 7 C -0.345682 8 H 0.117837 9 H 0.141389 10 H 0.156131 11 C -0.294535 12 C -0.294577 13 H 0.146171 14 H 0.153365 15 H 0.153359 16 H 0.146138 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048175 2 C 0.043209 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.043207 7 C -0.048162 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.004995 12 C 0.004926 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 0.100414 2 C -0.063077 3 H -0.012029 4 H -0.005214 5 H -0.000368 6 C -0.062805 7 C 0.100190 8 H -0.000366 9 H -0.005189 10 H -0.011957 11 C -0.006696 12 C -0.006830 13 H -0.000839 14 H -0.012152 15 H -0.012196 16 H -0.000885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083171 2 C -0.063445 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.063171 7 C 0.083044 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.019731 12 C -0.019867 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): = 581.8444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4792 Y= -0.0004 Z= 0.0508 Tot= 0.4819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1552 YY= -35.7513 ZZ= -36.9483 XY= -0.0078 XZ= -2.6885 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2036 YY= 2.2003 ZZ= 1.0033 XY= -0.0078 XZ= -2.6885 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8854 YYY= -0.0044 ZZZ= 0.4769 XYY= -1.1866 XXY= 0.0029 XXZ= -1.2469 XZZ= -0.9453 YZZ= 0.0004 YYZ= -1.5355 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.4915 YYYY= -310.6904 ZZZZ= -106.8498 XXXY= -0.0416 XXXZ= -16.2697 YYYX= -0.0298 YYYZ= -0.0113 ZZZX= -3.0060 ZZZY= -0.0060 XXYY= -115.3572 XXZZ= -77.2044 YYZZ= -72.4057 XXYZ= -0.0063 YYXZ= -4.6865 ZZXY= 0.0017 N-N= 2.286277899761D+02 E-N=-9.993364829938D+02 KE= 2.321128929278D+02 Exact polarizability: 73.468 -0.011 79.393 -5.705 -0.009 51.532 Approx polarizability: 125.866 -0.015 132.860 -8.546 -0.017 76.648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026238443 0.006243387 0.005124972 2 6 0.024500501 -0.010481898 -0.008712572 3 1 0.006159852 0.004924383 -0.007841579 4 1 0.004009934 -0.006742155 0.004158236 5 1 -0.006209637 -0.003557944 0.004984063 6 6 0.024471230 0.010543160 -0.008666079 7 6 -0.026241789 -0.006283223 0.005097462 8 1 -0.006255269 0.003540085 0.004952001 9 1 0.004011820 0.006742627 0.004178867 10 1 0.006190999 -0.004915190 -0.007827311 11 6 0.006593770 0.036621046 0.004399857 12 6 0.006684997 -0.036613943 0.004367626 13 1 -0.001078304 -0.005208080 -0.009919263 14 1 -0.007763098 0.005687325 0.007804630 15 1 -0.007746674 -0.005700779 0.007808381 16 1 -0.001089889 0.005201198 -0.009909290 ------------------------------------------------------------------- Cartesian Forces: Max 0.036621046 RMS 0.012080355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023252757 RMS 0.006245053 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03213 0.00296 0.01097 0.01797 0.01916 Eigenvalues --- 0.01930 0.02118 0.02132 0.02332 0.02384 Eigenvalues --- 0.02683 0.02701 0.02845 0.03193 0.03990 Eigenvalues --- 0.08831 0.10405 0.10597 0.10815 0.10880 Eigenvalues --- 0.11251 0.12685 0.13084 0.13443 0.14284 Eigenvalues --- 0.16126 0.17394 0.20563 0.31259 0.31631 Eigenvalues --- 0.32451 0.32516 0.32993 0.32995 0.33553 Eigenvalues --- 0.33776 0.34208 0.36196 0.37791 0.50176 Eigenvalues --- 0.51410 0.532331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08932 -0.01257 -0.01381 0.40382 0.09411 R6 R7 R8 R9 R10 1 0.10591 0.00081 0.07823 0.16649 0.11378 R11 R12 R13 R14 R15 1 0.22366 -0.08930 0.00081 0.16654 -0.01379 R16 R17 R18 R19 R20 1 -0.01254 0.40363 0.10568 0.09420 0.22367 R21 R22 R23 R24 R25 1 0.11336 -0.11308 -0.00726 -0.00917 -0.00915 R26 A1 A2 A3 A4 1 -0.00725 0.05053 0.04364 0.01273 -0.00959 A5 A6 A7 A8 A9 1 0.03653 -0.02687 0.03648 -0.02686 -0.00956 A10 A11 A12 A13 A14 1 0.04358 0.05038 0.01263 0.05691 0.05219 A15 A16 A17 A18 D1 1 0.00674 0.05216 0.05686 0.00672 -0.21482 D2 D3 D4 D5 D6 1 -0.21240 0.08882 0.09125 0.00011 -0.00070 D7 D8 D9 D10 D11 1 0.00087 0.00007 -0.09113 0.21246 -0.08867 D12 D13 D14 D15 D16 1 0.21492 0.29693 0.00009 0.00003 -0.29682 RFO step: Lambda0=8.602884629D-03 Lambda=-1.22174408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02541177 RMS(Int)= 0.00018375 Iteration 2 RMS(Cart)= 0.00018877 RMS(Int)= 0.00004877 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 0.01332 0.00000 0.00199 0.00200 2.61346 R2 2.08018 -0.00988 0.00000 -0.01535 -0.01535 2.06484 R3 2.07658 -0.00676 0.00000 -0.01082 -0.01085 2.06573 R4 4.00399 -0.00422 0.00000 0.09450 0.09436 4.09834 R5 4.51717 0.00089 0.00000 0.07037 0.07043 4.58761 R6 4.53996 0.00067 0.00000 0.06955 0.06961 4.60957 R7 2.08216 -0.00849 0.00000 -0.01128 -0.01128 2.07088 R8 2.64076 -0.00715 0.00000 0.00476 0.00476 2.64552 R9 5.12291 0.00617 0.00000 0.10883 0.10882 5.23173 R10 4.47681 -0.00111 0.00000 0.03052 0.03051 4.50733 R11 4.86840 -0.00141 0.00000 0.09350 0.09355 4.96195 R12 2.61148 0.01330 0.00000 0.00198 0.00198 2.61346 R13 2.08215 -0.00849 0.00000 -0.01128 -0.01128 2.07087 R14 5.12368 0.00616 0.00000 0.10867 0.10866 5.23234 R15 2.07656 -0.00676 0.00000 -0.01081 -0.01085 2.06572 R16 2.08014 -0.00989 0.00000 -0.01533 -0.01533 2.06481 R17 4.00492 -0.00423 0.00000 0.09429 0.09414 4.09906 R18 4.54007 0.00069 0.00000 0.06954 0.06960 4.60967 R19 4.51821 0.00089 0.00000 0.07019 0.07025 4.58846 R20 4.86891 -0.00142 0.00000 0.09350 0.09355 4.96246 R21 4.47631 -0.00108 0.00000 0.03060 0.03059 4.50691 R22 2.61338 0.02325 0.00000 0.00438 0.00438 2.61775 R23 2.07912 -0.00952 0.00000 -0.01338 -0.01340 2.06572 R24 2.07801 -0.01093 0.00000 -0.01492 -0.01495 2.06306 R25 2.07800 -0.01093 0.00000 -0.01491 -0.01494 2.06306 R26 2.07909 -0.00952 0.00000 -0.01336 -0.01338 2.06571 A1 2.11603 -0.00204 0.00000 -0.00212 -0.00213 2.11390 A2 2.09436 -0.00074 0.00000 0.00204 0.00207 2.09643 A3 2.00248 -0.00050 0.00000 0.00088 0.00087 2.00335 A4 2.08815 -0.00173 0.00000 -0.00696 -0.00702 2.08114 A5 2.11501 0.00171 0.00000 0.00589 0.00580 2.12080 A6 2.06636 -0.00016 0.00000 -0.00244 -0.00251 2.06385 A7 2.11498 0.00172 0.00000 0.00591 0.00581 2.12079 A8 2.06644 -0.00017 0.00000 -0.00246 -0.00252 2.06391 A9 2.08821 -0.00173 0.00000 -0.00697 -0.00703 2.08118 A10 2.09444 -0.00074 0.00000 0.00201 0.00204 2.09648 A11 2.11614 -0.00203 0.00000 -0.00215 -0.00216 2.11398 A12 2.00265 -0.00050 0.00000 0.00083 0.00082 2.00347 A13 2.09416 -0.00174 0.00000 0.00270 0.00270 2.09686 A14 2.09426 -0.00126 0.00000 0.00255 0.00255 2.09682 A15 2.01212 -0.00091 0.00000 0.00015 0.00010 2.01222 A16 2.09429 -0.00125 0.00000 0.00256 0.00255 2.09684 A17 2.09424 -0.00174 0.00000 0.00267 0.00266 2.09690 A18 2.01210 -0.00090 0.00000 0.00017 0.00011 2.01221 D1 -2.71673 0.00370 0.00000 -0.03775 -0.03774 -2.75448 D2 0.60460 0.00492 0.00000 -0.01465 -0.01465 0.58995 D3 0.01011 -0.00562 0.00000 -0.03528 -0.03524 -0.02513 D4 -2.95174 -0.00441 0.00000 -0.01218 -0.01214 -2.96389 D5 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D6 2.96482 -0.00137 0.00000 -0.02349 -0.02353 2.94129 D7 -2.96399 0.00136 0.00000 0.02330 0.02335 -2.94064 D8 0.00079 -0.00001 0.00000 -0.00020 -0.00020 0.00059 D9 2.95105 0.00443 0.00000 0.01241 0.01238 2.96342 D10 -0.60425 -0.00492 0.00000 0.01457 0.01457 -0.58967 D11 -0.01156 0.00565 0.00000 0.03573 0.03568 0.02413 D12 2.71634 -0.00370 0.00000 0.03789 0.03788 2.75421 D13 2.69616 -0.01018 0.00000 0.01386 0.01396 2.71013 D14 -0.00026 -0.00001 0.00000 0.00007 0.00008 -0.00018 D15 -0.00004 0.00001 0.00000 0.00003 0.00003 -0.00001 D16 -2.69646 0.01018 0.00000 -0.01375 -0.01386 -2.71032 Item Value Threshold Converged? Maximum Force 0.023253 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 0.065842 0.001800 NO RMS Displacement 0.025420 0.001200 NO Predicted change in Energy=-1.364425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400161 1.423255 0.512554 2 6 0 1.278324 0.701684 -0.275357 3 1 0 0.088033 1.055225 1.492883 4 1 0 0.300949 2.503240 0.375664 5 1 0 1.852573 1.221245 -1.050731 6 6 0 1.280326 -0.698265 -0.275438 7 6 0 0.404177 -1.422423 0.512347 8 1 0 1.856495 -1.216146 -1.050504 9 1 0 0.307693 -2.502602 0.375088 10 1 0 0.090703 -1.055343 1.492587 11 6 0 -1.490112 0.690757 -0.258025 12 6 0 -1.488451 -0.694498 -0.257858 13 1 0 -2.020470 1.239111 0.524895 14 1 0 -1.334283 -1.242601 -1.189348 15 1 0 -1.337243 1.238978 -1.189663 16 1 0 -2.017334 -1.243973 0.525266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382982 0.000000 3 H 1.092664 2.160661 0.000000 4 H 1.093137 2.150510 1.841265 0.000000 5 H 2.143401 1.095861 3.100183 2.466912 0.000000 6 C 2.428265 1.399950 2.761023 3.410681 2.147805 7 C 2.845681 2.428259 2.683308 3.929398 3.395592 8 H 3.395659 2.147838 3.841276 4.276390 2.437394 9 H 3.929351 3.410667 3.735753 5.005847 4.276289 10 H 2.683221 2.761016 2.110570 3.735670 3.841289 11 C 2.168751 2.768511 2.385175 2.625749 3.476110 12 C 2.940284 3.099141 2.934609 3.718714 3.932068 13 H 2.427657 3.436753 2.327359 2.647504 4.181313 14 H 3.607153 3.382504 3.807539 4.376593 4.030608 15 H 2.439278 2.822380 3.043227 2.594664 3.192889 16 H 3.599799 3.909979 3.264225 4.408903 4.851520 6 7 8 9 10 6 C 0.000000 7 C 1.382985 0.000000 8 H 1.095856 2.143428 0.000000 9 H 2.150542 1.093131 2.466996 0.000000 10 H 2.160698 1.092650 3.100192 1.841317 0.000000 11 C 3.099195 2.940635 3.932439 3.718935 2.934703 12 C 2.768835 2.169131 3.476934 2.626023 2.384952 13 H 3.910142 3.600394 4.851910 4.409445 3.264659 14 H 2.822713 2.439333 3.193907 2.594446 3.042766 15 H 3.382364 3.607276 4.030752 4.376492 3.807546 16 H 3.437074 2.428111 4.182150 2.648103 2.327039 11 12 13 14 15 11 C 0.000000 12 C 1.385256 0.000000 13 H 1.093131 2.152810 0.000000 14 H 2.151631 1.091723 3.093279 0.000000 15 H 1.091726 2.151617 1.845673 2.481581 0.000000 16 H 2.152833 1.093125 2.483086 1.845660 3.093308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404011 1.423020 0.507360 2 6 0 1.273923 0.700900 -0.289153 3 1 0 0.101342 1.055199 1.490729 4 1 0 0.304108 2.503062 0.371428 5 1 0 1.840813 1.220097 -1.070166 6 6 0 1.275076 -0.699050 -0.289218 7 6 0 0.406299 -1.422661 0.507188 8 1 0 1.843260 -1.217295 -1.069915 9 1 0 0.307812 -2.502784 0.370914 10 1 0 0.102730 -1.055371 1.490461 11 6 0 -1.494213 0.691652 -0.244522 12 6 0 -1.493390 -0.693603 -0.244335 13 1 0 -2.016492 1.240344 0.543575 14 1 0 -1.348747 -1.241818 -1.177287 15 1 0 -1.350206 1.239762 -1.177637 16 1 0 -2.014857 -1.242742 0.543980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2221491 3.5051078 2.2707237 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2035051305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542565788 A.U. after 13 cycles Convg = 0.2607D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016347364 0.002971390 0.001415560 2 6 0.015125644 -0.006061611 -0.004266556 3 1 0.003960103 0.002864396 -0.003845728 4 1 0.002828293 -0.003399499 0.002812258 5 1 -0.003556617 -0.001923113 0.002607865 6 6 0.015109958 0.006098365 -0.004236849 7 6 -0.016354727 -0.002997156 0.001399094 8 1 -0.003586723 0.001913928 0.002585950 9 1 0.002831539 0.003401456 0.002825820 10 1 0.003979013 -0.002858869 -0.003836905 11 6 0.004939509 0.020822273 0.003233875 12 6 0.004989499 -0.020815751 0.003212803 13 1 -0.001781758 -0.002959590 -0.005674125 14 1 -0.005180286 0.003182133 0.003716772 15 1 -0.005170438 -0.003192007 0.003718962 16 1 -0.001785645 0.002953656 -0.005668798 ------------------------------------------------------------------- Cartesian Forces: Max 0.020822273 RMS 0.007113834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013266401 RMS 0.003657517 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03085 0.00296 0.01097 0.01797 0.01923 Eigenvalues --- 0.01930 0.02040 0.02132 0.02333 0.02384 Eigenvalues --- 0.02679 0.02700 0.02845 0.03193 0.03936 Eigenvalues --- 0.08830 0.10404 0.10597 0.10815 0.10879 Eigenvalues --- 0.11250 0.12684 0.13082 0.13441 0.14283 Eigenvalues --- 0.16125 0.17392 0.20563 0.31255 0.31625 Eigenvalues --- 0.32452 0.32515 0.32993 0.33029 0.33552 Eigenvalues --- 0.33776 0.34207 0.36187 0.37791 0.50174 Eigenvalues --- 0.51409 0.532291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08855 -0.01112 -0.01353 0.40260 0.09556 R6 R7 R8 R9 R10 1 0.10718 0.00136 0.07807 0.16920 0.11235 R11 R12 R13 R14 R15 1 0.22455 -0.08853 0.00136 0.16929 -0.01352 R16 R17 R18 R19 R20 1 -0.01110 0.40245 0.10696 0.09567 0.22457 R21 R22 R23 R24 R25 1 0.11193 -0.11200 -0.00664 -0.00838 -0.00835 R26 A1 A2 A3 A4 1 -0.00664 0.04990 0.04391 0.01258 -0.00887 A5 A6 A7 A8 A9 1 0.03624 -0.02681 0.03621 -0.02681 -0.00883 A10 A11 A12 A13 A14 1 0.04389 0.04978 0.01252 0.05535 0.05095 A15 A16 A17 A18 D1 1 0.00569 0.05092 0.05533 0.00568 -0.21212 D2 D3 D4 D5 D6 1 -0.21215 0.09191 0.09189 0.00008 0.00203 D7 D8 D9 D10 D11 1 -0.00187 0.00009 -0.09176 0.21225 -0.09179 D12 D13 D14 D15 D16 1 0.21222 0.29813 0.00005 0.00004 -0.29805 RFO step: Lambda0=4.212814641D-03 Lambda=-6.01246055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.02630012 RMS(Int)= 0.00017096 Iteration 2 RMS(Cart)= 0.00018348 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 0.00772 0.00000 -0.00004 -0.00003 2.61343 R2 2.06484 -0.00522 0.00000 -0.00998 -0.00997 2.05486 R3 2.06573 -0.00362 0.00000 -0.00686 -0.00687 2.05886 R4 4.09834 -0.00305 0.00000 0.08781 0.08773 4.18607 R5 4.58761 0.00098 0.00000 0.07711 0.07716 4.66476 R6 4.60957 0.00079 0.00000 0.07495 0.07500 4.68457 R7 2.07088 -0.00462 0.00000 -0.00746 -0.00746 2.06342 R8 2.64552 -0.00414 0.00000 0.00605 0.00606 2.65158 R9 5.23173 0.00404 0.00000 0.10530 0.10528 5.33701 R10 4.50733 -0.00078 0.00000 0.03220 0.03219 4.53952 R11 4.96195 -0.00059 0.00000 0.09905 0.09907 5.06102 R12 2.61346 0.00771 0.00000 -0.00006 -0.00004 2.61342 R13 2.07087 -0.00462 0.00000 -0.00745 -0.00745 2.06341 R14 5.23234 0.00403 0.00000 0.10513 0.10512 5.33746 R15 2.06572 -0.00362 0.00000 -0.00685 -0.00687 2.05885 R16 2.06481 -0.00523 0.00000 -0.00997 -0.00996 2.05484 R17 4.09906 -0.00306 0.00000 0.08760 0.08753 4.18659 R18 4.60967 0.00080 0.00000 0.07495 0.07499 4.68466 R19 4.58846 0.00097 0.00000 0.07690 0.07694 4.66541 R20 4.96246 -0.00059 0.00000 0.09905 0.09907 5.06154 R21 4.50691 -0.00076 0.00000 0.03231 0.03230 4.53920 R22 2.61775 0.01327 0.00000 0.00091 0.00090 2.61866 R23 2.06572 -0.00512 0.00000 -0.00818 -0.00820 2.05752 R24 2.06306 -0.00586 0.00000 -0.00900 -0.00902 2.05404 R25 2.06306 -0.00586 0.00000 -0.00900 -0.00902 2.05404 R26 2.06571 -0.00512 0.00000 -0.00817 -0.00819 2.05752 A1 2.11390 -0.00138 0.00000 -0.00283 -0.00285 2.11105 A2 2.09643 -0.00056 0.00000 0.00049 0.00050 2.09692 A3 2.00335 -0.00031 0.00000 -0.00066 -0.00068 2.00267 A4 2.08114 -0.00096 0.00000 -0.00555 -0.00561 2.07553 A5 2.12080 0.00083 0.00000 0.00469 0.00462 2.12542 A6 2.06385 -0.00002 0.00000 -0.00279 -0.00285 2.06101 A7 2.12079 0.00084 0.00000 0.00471 0.00463 2.12542 A8 2.06391 -0.00003 0.00000 -0.00281 -0.00288 2.06104 A9 2.08118 -0.00096 0.00000 -0.00557 -0.00562 2.07556 A10 2.09648 -0.00056 0.00000 0.00046 0.00046 2.09695 A11 2.11398 -0.00137 0.00000 -0.00287 -0.00288 2.11110 A12 2.00347 -0.00032 0.00000 -0.00070 -0.00072 2.00275 A13 2.09686 -0.00117 0.00000 0.00063 0.00065 2.09751 A14 2.09682 -0.00087 0.00000 0.00084 0.00086 2.09768 A15 2.01222 -0.00046 0.00000 -0.00032 -0.00033 2.01189 A16 2.09684 -0.00086 0.00000 0.00084 0.00086 2.09771 A17 2.09690 -0.00117 0.00000 0.00061 0.00063 2.09753 A18 2.01221 -0.00046 0.00000 -0.00031 -0.00032 2.01189 D1 -2.75448 0.00258 0.00000 -0.03067 -0.03066 -2.78514 D2 0.58995 0.00346 0.00000 -0.00930 -0.00930 0.58065 D3 -0.02513 -0.00385 0.00000 -0.03933 -0.03930 -0.06443 D4 -2.96389 -0.00297 0.00000 -0.01795 -0.01794 -2.98182 D5 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D6 2.94129 -0.00099 0.00000 -0.02171 -0.02174 2.91955 D7 -2.94064 0.00098 0.00000 0.02149 0.02151 -2.91913 D8 0.00059 -0.00001 0.00000 -0.00022 -0.00022 0.00037 D9 2.96342 0.00298 0.00000 0.01820 0.01818 2.98161 D10 -0.58967 -0.00347 0.00000 0.00924 0.00924 -0.58043 D11 0.02413 0.00387 0.00000 0.03979 0.03977 0.06389 D12 2.75421 -0.00258 0.00000 0.03083 0.03082 2.78504 D13 2.71013 -0.00672 0.00000 0.00303 0.00310 2.71323 D14 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00013 D15 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D16 -2.71032 0.00672 0.00000 -0.00293 -0.00300 -2.71332 Item Value Threshold Converged? Maximum Force 0.013266 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.071122 0.001800 NO RMS Displacement 0.026308 0.001200 NO Predicted change in Energy=-8.045634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417530 1.430348 0.510960 2 6 0 1.302234 0.703314 -0.264484 3 1 0 0.089423 1.061578 1.479857 4 1 0 0.335755 2.509100 0.382040 5 1 0 1.867624 1.218223 -1.043894 6 6 0 1.304184 -0.699840 -0.264550 7 6 0 0.421470 -1.429406 0.510778 8 1 0 1.871283 -1.213130 -1.043783 9 1 0 0.342541 -2.508339 0.381632 10 1 0 0.092110 -1.061593 1.479604 11 6 0 -1.521964 0.690928 -0.262745 12 6 0 -1.520272 -0.694805 -0.262665 13 1 0 -2.043403 1.237664 0.521251 14 1 0 -1.371827 -1.241266 -1.190461 15 1 0 -1.374879 1.237615 -1.190625 16 1 0 -2.040267 -1.242748 0.521447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382965 0.000000 3 H 1.087386 2.154528 0.000000 4 H 1.089501 2.147775 1.833357 0.000000 5 H 2.136666 1.091915 3.091255 2.458917 0.000000 6 C 2.434188 1.403155 2.760651 3.413683 2.145649 7 C 2.859757 2.434188 2.693394 3.941542 3.393863 8 H 3.393906 2.145665 3.836415 4.271511 2.431355 9 H 3.941524 3.413677 3.743592 5.017444 4.271448 10 H 2.693314 2.760641 2.123173 3.743508 3.836411 11 C 2.215175 2.824225 2.402210 2.678174 3.518173 12 C 2.978229 3.149806 2.951675 3.758389 3.968354 13 H 2.468487 3.477959 2.344969 2.701171 4.212623 14 H 3.637878 3.433574 3.816929 4.410651 4.069965 15 H 2.478965 2.882733 3.050680 2.648814 3.245879 16 H 3.631297 3.946791 3.280861 4.443116 4.876298 6 7 8 9 10 6 C 0.000000 7 C 1.382962 0.000000 8 H 1.091912 2.136678 0.000000 9 H 2.147784 1.089498 2.458949 0.000000 10 H 2.154544 1.087376 3.091262 1.833394 0.000000 11 C 3.149818 2.978438 3.968574 3.758578 2.951667 12 C 2.824462 2.215449 3.518729 2.678450 2.402042 13 H 3.946866 3.631663 4.876524 4.443508 3.281073 14 H 2.882966 2.479018 3.246547 2.648775 3.050350 15 H 3.433472 3.637946 4.070047 4.410635 3.816875 16 H 3.478203 2.468827 4.213199 2.701674 2.344762 11 12 13 14 15 11 C 0.000000 12 C 1.385734 0.000000 13 H 1.088792 2.150030 0.000000 14 H 2.148621 1.086950 3.086433 0.000000 15 H 1.086951 2.148604 1.837782 2.478883 0.000000 16 H 2.150046 1.088792 2.480414 1.837782 3.086444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424037 1.429959 0.501074 2 6 0 1.293754 0.702052 -0.290340 3 1 0 0.113300 1.061534 1.475811 4 1 0 0.340959 2.508785 0.373615 5 1 0 1.845330 1.216394 -1.079956 6 6 0 1.294357 -0.701104 -0.290373 7 6 0 0.425229 -1.429798 0.500959 8 1 0 1.846658 -1.214961 -1.079794 9 1 0 0.342922 -2.508659 0.373325 10 1 0 0.113944 -1.061639 1.475612 11 6 0 -1.529953 0.692377 -0.237097 12 6 0 -1.529590 -0.693357 -0.236980 13 1 0 -2.036484 1.239638 0.556252 14 1 0 -1.398614 -1.239988 -1.167303 15 1 0 -1.399290 1.238895 -1.167531 16 1 0 -2.035724 -1.240776 0.556510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2102234 3.3959001 2.2160964 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8406172483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543376018 A.U. after 13 cycles Convg = 0.2548D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008227608 0.001095931 -0.000215190 2 6 0.007658945 -0.002940409 -0.001697587 3 1 0.002033723 0.001345397 -0.001299847 4 1 0.001623904 -0.001272467 0.001578843 5 1 -0.001541287 -0.000818623 0.001088908 6 6 0.007654231 0.002959337 -0.001683762 7 6 -0.008233258 -0.001108815 -0.000221929 8 1 -0.001557594 0.000814763 0.001077084 9 1 0.001625069 0.001274568 0.001586167 10 1 0.002044046 -0.001344063 -0.001294451 11 6 0.002883656 0.009712027 0.001901270 12 6 0.002908716 -0.009708391 0.001889731 13 1 -0.001560176 -0.001354872 -0.002615982 14 1 -0.002879064 0.001426740 0.001259865 15 1 -0.002873433 -0.001431951 0.001260715 16 1 -0.001559871 0.001350827 -0.002613836 ------------------------------------------------------------------- Cartesian Forces: Max 0.009712027 RMS 0.003458778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006310352 RMS 0.001784629 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02869 0.00296 0.01097 0.01797 0.01873 Eigenvalues --- 0.01929 0.01949 0.02132 0.02335 0.02384 Eigenvalues --- 0.02674 0.02700 0.02846 0.03192 0.03857 Eigenvalues --- 0.08828 0.10402 0.10595 0.10814 0.10876 Eigenvalues --- 0.11247 0.12684 0.13076 0.13437 0.14281 Eigenvalues --- 0.16122 0.17387 0.20561 0.31243 0.31608 Eigenvalues --- 0.32451 0.32511 0.32993 0.33047 0.33551 Eigenvalues --- 0.33771 0.34206 0.36172 0.37790 0.50168 Eigenvalues --- 0.51408 0.532221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08755 -0.00975 -0.01350 0.40179 0.09550 R6 R7 R8 R9 R10 1 0.10722 0.00185 0.07764 0.17251 0.10948 R11 R12 R13 R14 R15 1 0.22350 -0.08752 0.00185 0.17260 -0.01348 R16 R17 R18 R19 R20 1 -0.00972 0.40167 0.10702 0.09562 0.22348 R21 R22 R23 R24 R25 1 0.10910 -0.11055 -0.00634 -0.00805 -0.00803 R26 A1 A2 A3 A4 1 -0.00634 0.05060 0.04557 0.01341 -0.00778 A5 A6 A7 A8 A9 1 0.03599 -0.02665 0.03596 -0.02664 -0.00775 A10 A11 A12 A13 A14 1 0.04559 0.05052 0.01337 0.05496 0.05080 A15 A16 A17 A18 D1 1 0.00588 0.05077 0.05494 0.00588 -0.20777 D2 D3 D4 D5 D6 1 -0.21235 0.09817 0.09359 0.00006 0.00689 D7 D8 D9 D10 D11 1 -0.00672 0.00011 -0.09351 0.21245 -0.09813 D12 D13 D14 D15 D16 1 0.20782 0.29992 0.00003 0.00003 -0.29987 RFO step: Lambda0=1.411809331D-03 Lambda=-2.22204315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.02811718 RMS(Int)= 0.00018348 Iteration 2 RMS(Cart)= 0.00018770 RMS(Int)= 0.00002835 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61343 0.00375 0.00000 -0.00057 -0.00054 2.61288 R2 2.05486 -0.00205 0.00000 -0.00531 -0.00530 2.04956 R3 2.05886 -0.00151 0.00000 -0.00357 -0.00357 2.05529 R4 4.18607 -0.00178 0.00000 0.08133 0.08131 4.26738 R5 4.66476 0.00077 0.00000 0.08401 0.08405 4.74881 R6 4.68457 0.00064 0.00000 0.08021 0.08025 4.76481 R7 2.06342 -0.00196 0.00000 -0.00438 -0.00438 2.05904 R8 2.65158 -0.00198 0.00000 0.00625 0.00625 2.65783 R9 5.33701 0.00225 0.00000 0.10288 0.10284 5.43986 R10 4.53952 -0.00046 0.00000 0.03261 0.03259 4.57210 R11 5.06102 -0.00010 0.00000 0.10294 0.10294 5.16396 R12 2.61342 0.00375 0.00000 -0.00057 -0.00054 2.61288 R13 2.06341 -0.00196 0.00000 -0.00438 -0.00438 2.05903 R14 5.33746 0.00225 0.00000 0.10265 0.10262 5.44008 R15 2.05885 -0.00151 0.00000 -0.00356 -0.00356 2.05529 R16 2.05484 -0.00205 0.00000 -0.00530 -0.00529 2.04956 R17 4.18659 -0.00179 0.00000 0.08108 0.08106 4.26765 R18 4.68466 0.00064 0.00000 0.08020 0.08024 4.76491 R19 4.66541 0.00077 0.00000 0.08370 0.08374 4.74914 R20 5.06154 -0.00010 0.00000 0.10280 0.10280 5.16433 R21 4.53920 -0.00045 0.00000 0.03280 0.03277 4.57197 R22 2.61866 0.00631 0.00000 -0.00037 -0.00038 2.61828 R23 2.05752 -0.00216 0.00000 -0.00406 -0.00408 2.05344 R24 2.05404 -0.00247 0.00000 -0.00441 -0.00443 2.04961 R25 2.05404 -0.00247 0.00000 -0.00441 -0.00442 2.04961 R26 2.05752 -0.00216 0.00000 -0.00406 -0.00407 2.05344 A1 2.11105 -0.00077 0.00000 -0.00342 -0.00348 2.10757 A2 2.09692 -0.00033 0.00000 -0.00086 -0.00091 2.09601 A3 2.00267 -0.00020 0.00000 -0.00226 -0.00231 2.00036 A4 2.07553 -0.00040 0.00000 -0.00371 -0.00373 2.07180 A5 2.12542 0.00032 0.00000 0.00381 0.00377 2.12918 A6 2.06101 0.00000 0.00000 -0.00273 -0.00275 2.05825 A7 2.12542 0.00032 0.00000 0.00381 0.00377 2.12919 A8 2.06104 -0.00001 0.00000 -0.00276 -0.00278 2.05826 A9 2.07556 -0.00040 0.00000 -0.00373 -0.00375 2.07181 A10 2.09695 -0.00033 0.00000 -0.00088 -0.00093 2.09601 A11 2.11110 -0.00076 0.00000 -0.00345 -0.00351 2.10759 A12 2.00275 -0.00021 0.00000 -0.00231 -0.00236 2.00039 A13 2.09751 -0.00067 0.00000 -0.00159 -0.00159 2.09592 A14 2.09768 -0.00050 0.00000 -0.00088 -0.00087 2.09681 A15 2.01189 -0.00019 0.00000 -0.00063 -0.00065 2.01124 A16 2.09771 -0.00050 0.00000 -0.00089 -0.00088 2.09682 A17 2.09753 -0.00068 0.00000 -0.00161 -0.00160 2.09593 A18 2.01189 -0.00019 0.00000 -0.00062 -0.00064 2.01125 D1 -2.78514 0.00154 0.00000 -0.01845 -0.01844 -2.80359 D2 0.58065 0.00198 0.00000 -0.00437 -0.00435 0.57630 D3 -0.06443 -0.00210 0.00000 -0.03706 -0.03705 -0.10148 D4 -2.98182 -0.00166 0.00000 -0.02297 -0.02296 -3.00478 D5 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D6 2.91955 -0.00049 0.00000 -0.01435 -0.01436 2.90519 D7 -2.91913 0.00049 0.00000 0.01409 0.01410 -2.90503 D8 0.00037 -0.00001 0.00000 -0.00025 -0.00025 0.00013 D9 2.98161 0.00166 0.00000 0.02316 0.02315 3.00476 D10 -0.58043 -0.00198 0.00000 0.00425 0.00424 -0.57620 D11 0.06389 0.00211 0.00000 0.03748 0.03747 0.10137 D12 2.78504 -0.00154 0.00000 0.01857 0.01856 2.80360 D13 2.71323 -0.00369 0.00000 -0.00842 -0.00836 2.70487 D14 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D15 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D16 -2.71332 0.00369 0.00000 0.00851 0.00844 -2.70488 Item Value Threshold Converged? Maximum Force 0.006310 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.079568 0.001800 NO RMS Displacement 0.028144 0.001200 NO Predicted change in Energy=-4.346914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433614 1.436330 0.506930 2 6 0 1.325650 0.704991 -0.255445 3 1 0 0.092260 1.066877 1.467816 4 1 0 0.372591 2.515811 0.389027 5 1 0 1.889436 1.216124 -1.035256 6 6 0 1.327551 -0.701470 -0.255493 7 6 0 0.437474 -1.435273 0.506795 8 1 0 1.892813 -1.211029 -1.035265 9 1 0 0.379358 -2.514904 0.388796 10 1 0 0.095005 -1.066785 1.467651 11 6 0 -1.552944 0.690759 -0.265848 12 6 0 -1.551188 -0.694774 -0.265862 13 1 0 -2.071228 1.234847 0.519089 14 1 0 -1.413813 -1.239172 -1.193835 15 1 0 -1.416985 1.235509 -1.193824 16 1 0 -2.068052 -1.240199 0.519084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382678 0.000000 3 H 1.084583 2.149846 0.000000 4 H 1.087614 2.145398 1.828054 0.000000 5 H 2.132192 1.089595 3.085042 2.453280 0.000000 6 C 2.439385 1.406462 2.760940 3.417345 2.144974 7 C 2.871605 2.439385 2.702497 3.953371 3.393527 8 H 3.393543 2.144977 3.833570 4.269545 2.427155 9 H 3.953371 3.417343 3.751781 5.030719 4.269523 10 H 2.702448 2.760930 2.133664 3.751730 3.833562 11 C 2.258202 2.878648 2.419453 2.732647 3.566228 12 C 3.013013 3.199320 2.968160 3.799692 4.010161 13 H 2.512962 3.524121 2.368328 2.762252 4.254785 14 H 3.669318 3.487837 3.830210 4.449335 4.118869 15 H 2.521430 2.946871 3.064406 2.710566 3.310277 16 H 3.663644 3.987590 3.299946 4.481212 4.910316 6 7 8 9 10 6 C 0.000000 7 C 1.382674 0.000000 8 H 1.089594 2.132193 0.000000 9 H 2.145395 1.087613 2.453280 0.000000 10 H 2.149849 1.084579 3.085046 1.828068 0.000000 11 C 3.199322 3.013098 4.010242 3.799819 2.968117 12 C 2.878766 2.258344 3.566461 2.732848 2.419383 13 H 3.987606 3.663780 4.910392 4.481404 3.299977 14 H 2.946979 2.521481 3.310545 2.710660 3.064272 15 H 3.487811 3.669360 4.118913 4.449396 3.830159 16 H 3.524247 2.513139 4.255033 2.762547 2.368263 11 12 13 14 15 11 C 0.000000 12 C 1.385534 0.000000 13 H 1.086635 2.147097 0.000000 14 H 2.145962 1.084609 3.080109 0.000000 15 H 1.084609 2.145953 1.833604 2.474683 0.000000 16 H 2.147103 1.086635 2.475048 1.833609 3.080109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441663 1.435833 0.493558 2 6 0 1.313807 0.703420 -0.290493 3 1 0 0.123626 1.066815 1.462577 4 1 0 0.379026 2.515381 0.377123 5 1 0 1.858831 1.213862 -1.083974 6 6 0 1.314054 -0.703043 -0.290499 7 6 0 0.442145 -1.435772 0.493510 8 1 0 1.859355 -1.213293 -1.083913 9 1 0 0.379874 -2.515338 0.377045 10 1 0 0.123859 -1.066849 1.462479 11 6 0 -1.564186 0.692573 -0.230050 12 6 0 -1.564059 -0.692961 -0.230020 13 1 0 -2.062356 1.237297 0.567369 14 1 0 -1.450202 -1.237552 -1.161058 15 1 0 -1.450465 1.237131 -1.161126 16 1 0 -2.062090 -1.237751 0.567443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2027989 3.2909397 2.1635519 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4979804977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543829660 A.U. after 13 cycles Convg = 0.2522D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001807848 0.000136837 -0.000246937 2 6 0.001874914 -0.000719112 -0.000331126 3 1 0.000481262 0.000331078 -0.000142840 4 1 0.000456009 -0.000182781 0.000450680 5 1 -0.000248185 -0.000143621 0.000213715 6 6 0.001873806 0.000724732 -0.000329498 7 6 -0.001809812 -0.000139312 -0.000246171 8 1 -0.000252329 0.000142951 0.000210654 9 1 0.000454705 0.000183835 0.000452145 10 1 0.000484867 -0.000331878 -0.000140817 11 6 0.000683582 0.002099242 0.000501223 12 6 0.000690117 -0.002098607 0.000497483 13 1 -0.000602181 -0.000292154 -0.000607378 14 1 -0.000840288 0.000315825 0.000162850 15 1 -0.000838252 -0.000317373 0.000162862 16 1 -0.000600366 0.000290336 -0.000606843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099242 RMS 0.000795932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405365 RMS 0.000433658 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.02759 0.00296 0.01097 0.01756 0.01797 Eigenvalues --- 0.01929 0.01956 0.02132 0.02337 0.02384 Eigenvalues --- 0.02671 0.02700 0.02846 0.03192 0.03802 Eigenvalues --- 0.08825 0.10398 0.10593 0.10812 0.10870 Eigenvalues --- 0.11244 0.12683 0.13071 0.13433 0.14278 Eigenvalues --- 0.16116 0.17377 0.20558 0.31228 0.31583 Eigenvalues --- 0.32449 0.32506 0.32991 0.33040 0.33549 Eigenvalues --- 0.33759 0.34203 0.36155 0.37787 0.50158 Eigenvalues --- 0.51404 0.532171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08717 -0.00977 -0.01410 0.40106 0.09387 R6 R7 R8 R9 R10 1 0.10608 0.00184 0.07716 0.17394 0.10683 R11 R12 R13 R14 R15 1 0.22112 -0.08714 0.00184 0.17404 -0.01408 R16 R17 R18 R19 R20 1 -0.00975 0.40098 0.10590 0.09400 0.22107 R21 R22 R23 R24 R25 1 0.10649 -0.10988 -0.00682 -0.00869 -0.00868 R26 A1 A2 A3 A4 1 -0.00683 0.05269 0.04807 0.01508 -0.00717 A5 A6 A7 A8 A9 1 0.03555 -0.02624 0.03553 -0.02623 -0.00714 A10 A11 A12 A13 A14 1 0.04812 0.05265 0.01505 0.05621 0.05194 A15 A16 A17 A18 D1 1 0.00661 0.05193 0.05620 0.00662 -0.20606 D2 D3 D4 D5 D6 1 -0.21277 0.10219 0.09549 0.00004 0.00918 D7 D8 D9 D10 D11 1 -0.00903 0.00012 -0.09543 0.21287 -0.10222 D12 D13 D14 D15 D16 1 0.20608 0.30159 0.00001 0.00002 -0.30155 RFO step: Lambda0=9.336948855D-05 Lambda=-2.18451973D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250672 RMS(Int)= 0.00003883 Iteration 2 RMS(Cart)= 0.00003709 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 0.00086 0.00000 0.00042 0.00043 2.61331 R2 2.04956 -0.00034 0.00000 -0.00095 -0.00095 2.04862 R3 2.05529 -0.00029 0.00000 -0.00051 -0.00050 2.05479 R4 4.26738 -0.00045 0.00000 0.02772 0.02773 4.29511 R5 4.74881 0.00031 0.00000 0.03599 0.03600 4.78481 R6 4.76481 0.00027 0.00000 0.03395 0.03396 4.79877 R7 2.05904 -0.00035 0.00000 -0.00091 -0.00091 2.05813 R8 2.65783 -0.00049 0.00000 0.00169 0.00169 2.65952 R9 5.43986 0.00070 0.00000 0.04016 0.04015 5.48000 R10 4.57210 -0.00015 0.00000 0.01135 0.01134 4.58344 R11 5.16396 0.00005 0.00000 0.04024 0.04023 5.20419 R12 2.61288 0.00086 0.00000 0.00043 0.00043 2.61331 R13 2.05903 -0.00035 0.00000 -0.00091 -0.00091 2.05813 R14 5.44008 0.00070 0.00000 0.04000 0.03999 5.48007 R15 2.05529 -0.00029 0.00000 -0.00051 -0.00050 2.05479 R16 2.04956 -0.00034 0.00000 -0.00094 -0.00094 2.04862 R17 4.26765 -0.00045 0.00000 0.02754 0.02755 4.29520 R18 4.76491 0.00028 0.00000 0.03392 0.03393 4.79883 R19 4.74914 0.00031 0.00000 0.03576 0.03577 4.78491 R20 5.16433 0.00005 0.00000 0.04001 0.04001 5.20434 R21 4.57197 -0.00014 0.00000 0.01147 0.01146 4.58343 R22 2.61828 0.00141 0.00000 0.00045 0.00044 2.61872 R23 2.05344 -0.00043 0.00000 -0.00058 -0.00059 2.05285 R24 2.04961 -0.00053 0.00000 -0.00069 -0.00069 2.04892 R25 2.04961 -0.00053 0.00000 -0.00069 -0.00069 2.04892 R26 2.05344 -0.00043 0.00000 -0.00059 -0.00059 2.05285 A1 2.10757 -0.00018 0.00000 -0.00161 -0.00163 2.10594 A2 2.09601 -0.00009 0.00000 -0.00112 -0.00114 2.09487 A3 2.00036 -0.00010 0.00000 -0.00187 -0.00189 1.99847 A4 2.07180 -0.00006 0.00000 -0.00066 -0.00066 2.07114 A5 2.12918 0.00004 0.00000 0.00093 0.00093 2.13011 A6 2.05825 0.00000 0.00000 -0.00052 -0.00052 2.05774 A7 2.12919 0.00004 0.00000 0.00092 0.00092 2.13011 A8 2.05826 0.00000 0.00000 -0.00052 -0.00052 2.05773 A9 2.07181 -0.00006 0.00000 -0.00067 -0.00067 2.07114 A10 2.09601 -0.00009 0.00000 -0.00112 -0.00114 2.09487 A11 2.10759 -0.00018 0.00000 -0.00162 -0.00165 2.10594 A12 2.00039 -0.00010 0.00000 -0.00189 -0.00192 1.99847 A13 2.09592 -0.00018 0.00000 -0.00167 -0.00169 2.09424 A14 2.09681 -0.00013 0.00000 -0.00134 -0.00135 2.09546 A15 2.01124 -0.00007 0.00000 -0.00089 -0.00091 2.01033 A16 2.09682 -0.00013 0.00000 -0.00135 -0.00136 2.09546 A17 2.09593 -0.00018 0.00000 -0.00168 -0.00169 2.09424 A18 2.01125 -0.00007 0.00000 -0.00089 -0.00091 2.01034 D1 -2.80359 0.00047 0.00000 0.00000 0.00000 -2.80359 D2 0.57630 0.00053 0.00000 0.00132 0.00132 0.57762 D3 -0.10148 -0.00053 0.00000 -0.01254 -0.01254 -0.11402 D4 -3.00478 -0.00046 0.00000 -0.01122 -0.01121 -3.01600 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 2.90519 -0.00008 0.00000 -0.00144 -0.00144 2.90375 D7 -2.90503 0.00007 0.00000 0.00131 0.00131 -2.90372 D8 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D9 3.00476 0.00046 0.00000 0.01125 0.01125 3.01601 D10 -0.57620 -0.00054 0.00000 -0.00141 -0.00141 -0.57760 D11 0.10137 0.00053 0.00000 0.01266 0.01266 0.11403 D12 2.80360 -0.00047 0.00000 0.00000 0.00000 2.80360 D13 2.70487 -0.00100 0.00000 -0.01044 -0.01042 2.69445 D14 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D15 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D16 -2.70488 0.00100 0.00000 0.01045 0.01043 -2.69445 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.037511 0.001800 NO RMS Displacement 0.012518 0.001200 NO Predicted change in Energy=-6.353851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439117 1.438010 0.503866 2 6 0 1.335176 0.705451 -0.253010 3 1 0 0.094022 1.068670 1.462892 4 1 0 0.387786 2.518333 0.391658 5 1 0 1.902359 1.215853 -1.030161 6 6 0 1.337048 -0.701906 -0.253057 7 6 0 0.442931 -1.436896 0.503757 8 1 0 1.905599 -1.210745 -1.030232 9 1 0 0.394481 -2.517345 0.391480 10 1 0 0.096826 -1.068533 1.462795 11 6 0 -1.564651 0.690844 -0.265945 12 6 0 -1.562845 -0.694924 -0.265993 13 1 0 -2.084550 1.233152 0.518726 14 1 0 -1.433605 -1.237842 -1.195571 15 1 0 -1.436834 1.234160 -1.195488 16 1 0 -2.081319 -1.238640 0.518645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382905 0.000000 3 H 1.084082 2.148654 0.000000 4 H 1.087347 2.144688 1.826298 0.000000 5 H 2.131588 1.089114 3.083352 2.451929 0.000000 6 C 2.440994 1.407358 2.761256 3.418581 2.145056 7 C 2.874909 2.440994 2.705465 3.957202 3.394099 8 H 3.394102 2.145056 3.833173 4.269842 2.426600 9 H 3.957203 3.418580 3.754691 5.035683 4.269839 10 H 2.705451 2.761253 2.137205 3.754677 3.833170 11 C 2.272874 2.899893 2.425454 2.753937 3.588847 12 C 3.024887 3.218656 2.973972 3.816082 4.030218 13 H 2.532012 3.545218 2.380058 2.789316 4.277241 14 H 3.681761 3.511546 3.836804 4.466052 4.144470 15 H 2.539400 2.975204 3.072115 2.738133 3.343334 16 H 3.676584 4.005918 3.308683 4.497494 4.928795 6 7 8 9 10 6 C 0.000000 7 C 1.382904 0.000000 8 H 1.089114 2.131588 0.000000 9 H 2.144686 1.087347 2.451927 0.000000 10 H 2.148654 1.084082 3.083353 1.826300 0.000000 11 C 3.218661 3.024914 4.030238 3.816135 2.973963 12 C 2.899930 2.272922 3.588905 2.754018 2.425448 13 H 4.005924 3.676621 4.928812 4.497556 3.308689 14 H 2.975244 2.539434 3.343404 2.738203 3.072099 15 H 3.511545 3.681779 4.144482 4.466092 3.836793 16 H 3.545256 2.532067 4.277302 2.789416 2.380057 11 12 13 14 15 11 C 0.000000 12 C 1.385769 0.000000 13 H 1.086324 2.146027 0.000000 14 H 2.145043 1.084242 3.077069 0.000000 15 H 1.084242 2.145042 1.832502 2.472005 0.000000 16 H 2.146028 1.086324 2.471794 1.832504 3.077069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447236 1.437465 0.489870 2 6 0 1.322315 0.703742 -0.290075 3 1 0 0.126809 1.068597 1.457598 4 1 0 0.394367 2.517849 0.378966 5 1 0 1.869677 1.213395 -1.081792 6 6 0 1.322398 -0.703616 -0.290075 7 6 0 0.447397 -1.437444 0.489858 8 1 0 1.869834 -1.213205 -1.081783 9 1 0 0.394663 -2.517834 0.378957 10 1 0 0.126897 -1.068607 1.457573 11 6 0 -1.576880 0.692819 -0.227354 12 6 0 -1.576834 -0.692950 -0.227354 13 1 0 -2.075442 1.235814 0.570576 14 1 0 -1.472578 -1.236065 -1.159950 15 1 0 -1.472667 1.235940 -1.159952 16 1 0 -2.075351 -1.235980 0.570580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2030389 3.2503912 2.1433141 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9757806248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543896443 A.U. after 11 cycles Convg = 0.4283D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085380 -0.000005191 0.000036826 2 6 0.000060929 -0.000025759 0.000001095 3 1 -0.000010158 0.000026950 -0.000037708 4 1 -0.000008360 -0.000031141 0.000016366 5 1 -0.000010745 -0.000002881 0.000007759 6 6 0.000059806 0.000026372 0.000000328 7 6 0.000085415 0.000005933 0.000038112 8 1 -0.000011018 0.000002814 0.000007596 9 1 -0.000009448 0.000031089 0.000016004 10 1 -0.000009649 -0.000027379 -0.000037597 11 6 -0.000077825 0.000015791 -0.000023325 12 6 -0.000077786 -0.000016181 -0.000023949 13 1 0.000001874 -0.000002300 -0.000043211 14 1 -0.000040424 0.000013977 0.000042479 15 1 -0.000040582 -0.000014189 0.000042298 16 1 0.000002592 0.000002095 -0.000043074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085415 RMS 0.000034867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064249 RMS 0.000024819 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.02803 0.00296 0.01097 0.01769 0.01797 Eigenvalues --- 0.01929 0.01959 0.02132 0.02338 0.02383 Eigenvalues --- 0.02669 0.02700 0.02843 0.03192 0.03775 Eigenvalues --- 0.08823 0.10396 0.10592 0.10810 0.10862 Eigenvalues --- 0.11241 0.12683 0.13071 0.13430 0.14276 Eigenvalues --- 0.16114 0.17371 0.20557 0.31222 0.31572 Eigenvalues --- 0.32444 0.32504 0.32991 0.33020 0.33548 Eigenvalues --- 0.33751 0.34201 0.36153 0.37786 0.50150 Eigenvalues --- 0.51402 0.532131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.08704 -0.01027 -0.01462 0.40136 0.09564 R6 R7 R8 R9 R10 1 0.10903 0.00167 0.07661 0.17822 0.10536 R11 R12 R13 R14 R15 1 0.22136 -0.08701 0.00166 0.17826 -0.01460 R16 R17 R18 R19 R20 1 -0.01026 0.40126 0.10882 0.09569 0.22121 R21 R22 R23 R24 R25 1 0.10508 -0.10946 -0.00729 -0.00937 -0.00935 R26 A1 A2 A3 A4 1 -0.00729 0.05418 0.04940 0.01531 -0.00714 A5 A6 A7 A8 A9 1 0.03495 -0.02575 0.03494 -0.02575 -0.00712 A10 A11 A12 A13 A14 1 0.04947 0.05415 0.01530 0.05738 0.05301 A15 A16 A17 A18 D1 1 0.00650 0.05301 0.05738 0.00650 -0.20515 D2 D3 D4 D5 D6 1 -0.21145 0.10137 0.09508 0.00000 0.00871 D7 D8 D9 D10 D11 1 -0.00861 0.00010 -0.09504 0.21156 -0.10143 D12 D13 D14 D15 D16 1 0.20517 0.29877 0.00000 0.00003 -0.29874 RFO step: Lambda0=1.296885107D-07 Lambda=-3.72680489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058677 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 -0.00002 0.00000 0.00025 0.00025 2.61357 R2 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 R3 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05472 R4 4.29511 0.00004 0.00000 -0.00068 -0.00068 4.29443 R5 4.78481 0.00001 0.00000 0.00044 0.00044 4.78525 R6 4.79877 0.00003 0.00000 0.00090 0.00090 4.79968 R7 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R8 2.65952 -0.00005 0.00000 -0.00028 -0.00028 2.65925 R9 5.48000 0.00006 0.00000 0.00105 0.00105 5.48106 R10 4.58344 -0.00001 0.00000 -0.00080 -0.00080 4.58265 R11 5.20419 -0.00001 0.00000 -0.00046 -0.00046 5.20372 R12 2.61331 -0.00002 0.00000 0.00025 0.00025 2.61356 R13 2.05813 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R14 5.48007 0.00006 0.00000 0.00101 0.00101 5.48108 R15 2.05479 -0.00003 0.00000 -0.00007 -0.00007 2.05472 R16 2.04862 -0.00004 0.00000 -0.00010 -0.00010 2.04852 R17 4.29520 0.00004 0.00000 -0.00073 -0.00073 4.29447 R18 4.79883 0.00003 0.00000 0.00087 0.00087 4.79971 R19 4.78491 0.00001 0.00000 0.00037 0.00037 4.78529 R20 5.20434 -0.00001 0.00000 -0.00055 -0.00055 5.20379 R21 4.58343 -0.00001 0.00000 -0.00078 -0.00078 4.58265 R22 2.61872 0.00001 0.00000 0.00035 0.00035 2.61907 R23 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 R24 2.04892 -0.00006 0.00000 -0.00009 -0.00009 2.04883 R25 2.04892 -0.00006 0.00000 -0.00009 -0.00009 2.04883 R26 2.05285 -0.00004 0.00000 -0.00007 -0.00007 2.05278 A1 2.10594 0.00002 0.00000 -0.00003 -0.00003 2.10591 A2 2.09487 0.00001 0.00000 -0.00007 -0.00007 2.09480 A3 1.99847 -0.00002 0.00000 -0.00027 -0.00027 1.99820 A4 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A5 2.13011 -0.00001 0.00000 -0.00018 -0.00018 2.12992 A6 2.05774 0.00001 0.00000 0.00017 0.00017 2.05790 A7 2.13011 -0.00001 0.00000 -0.00018 -0.00018 2.12993 A8 2.05773 0.00001 0.00000 0.00017 0.00017 2.05790 A9 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A10 2.09487 0.00001 0.00000 -0.00007 -0.00007 2.09480 A11 2.10594 0.00002 0.00000 -0.00003 -0.00003 2.10591 A12 1.99847 -0.00002 0.00000 -0.00028 -0.00028 1.99820 A13 2.09424 0.00001 0.00000 -0.00010 -0.00010 2.09414 A14 2.09546 0.00002 0.00000 -0.00016 -0.00016 2.09530 A15 2.01033 -0.00003 0.00000 -0.00033 -0.00033 2.01000 A16 2.09546 0.00002 0.00000 -0.00016 -0.00016 2.09530 A17 2.09424 0.00001 0.00000 -0.00010 -0.00010 2.09414 A18 2.01034 -0.00003 0.00000 -0.00033 -0.00033 2.01000 D1 -2.80359 -0.00001 0.00000 0.00069 0.00069 -2.80289 D2 0.57762 -0.00001 0.00000 0.00077 0.00077 0.57840 D3 -0.11402 0.00000 0.00000 -0.00032 -0.00032 -0.11434 D4 -3.01600 0.00000 0.00000 -0.00024 -0.00024 -3.01624 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 2.90375 0.00000 0.00000 -0.00011 -0.00011 2.90364 D7 -2.90372 0.00000 0.00000 0.00009 0.00009 -2.90363 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 3.01601 0.00000 0.00000 0.00024 0.00024 3.01624 D10 -0.57760 0.00001 0.00000 -0.00078 -0.00078 -0.57839 D11 0.11403 0.00000 0.00000 0.00032 0.00032 0.11434 D12 2.80360 0.00001 0.00000 -0.00070 -0.00070 2.80290 D13 2.69445 -0.00001 0.00000 -0.00156 -0.00156 2.69289 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 -2.69445 0.00001 0.00000 0.00157 0.00157 -2.69288 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-1.214954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439042 1.437798 0.503530 2 6 0 1.335735 0.705379 -0.252976 3 1 0 0.094009 1.068625 1.462582 4 1 0 0.387849 2.518114 0.391535 5 1 0 1.903243 1.215927 -1.029761 6 6 0 1.337597 -0.701831 -0.253024 7 6 0 0.442841 -1.436672 0.503427 8 1 0 1.906459 -1.210822 -1.029840 9 1 0 0.394509 -2.517112 0.391360 10 1 0 0.096820 -1.068476 1.462499 11 6 0 -1.564650 0.690931 -0.265706 12 6 0 -1.562829 -0.695020 -0.265760 13 1 0 -2.084871 1.233119 0.518781 14 1 0 -1.434668 -1.237762 -1.195533 15 1 0 -1.437921 1.234080 -1.195438 16 1 0 -2.081622 -1.238636 0.518685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383039 0.000000 3 H 1.084029 2.148715 0.000000 4 H 1.087312 2.144736 1.826062 0.000000 5 H 2.131688 1.089091 3.083311 2.451978 0.000000 6 C 2.440858 1.407212 2.761220 3.418410 2.145011 7 C 2.874472 2.440858 2.705212 3.956751 3.394071 8 H 3.394072 2.145011 3.833148 4.269830 2.426751 9 H 3.956751 3.418410 3.754375 5.035231 4.269829 10 H 2.705208 2.761219 2.137103 3.754370 3.833148 11 C 2.272514 2.900450 2.425033 2.753692 3.589664 12 C 3.024601 3.219155 2.973672 3.815942 4.031014 13 H 2.532245 3.546077 2.380196 2.789578 4.278239 14 H 3.681878 3.512741 3.836907 4.466202 4.146048 15 H 2.539879 2.976731 3.072337 2.738734 3.345319 16 H 3.676585 4.006618 3.308740 4.497513 4.929677 6 7 8 9 10 6 C 0.000000 7 C 1.383039 0.000000 8 H 1.089091 2.131687 0.000000 9 H 2.144735 1.087312 2.451977 0.000000 10 H 2.148715 1.084029 3.083311 1.826063 0.000000 11 C 3.219160 3.024613 4.031025 3.815964 2.973667 12 C 2.900462 2.272534 3.589684 2.753725 2.425034 13 H 4.006620 3.676594 4.929684 4.497532 3.308734 14 H 2.976743 2.539896 3.345341 2.738769 3.072336 15 H 3.512748 3.681891 4.146064 4.466226 3.836903 16 H 3.546090 2.532265 4.278258 2.789613 2.380200 11 12 13 14 15 11 C 0.000000 12 C 1.385952 0.000000 13 H 1.086286 2.146102 0.000000 14 H 2.145071 1.084192 3.076832 0.000000 15 H 1.084192 2.145071 1.832237 2.471844 0.000000 16 H 2.146103 1.086286 2.471757 1.832237 3.076831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447025 1.437241 0.489608 2 6 0 1.322826 0.703633 -0.289872 3 1 0 0.126528 1.068550 1.457320 4 1 0 0.394341 2.517619 0.378905 5 1 0 1.870636 1.213416 -1.081164 6 6 0 1.322862 -0.703579 -0.289871 7 6 0 0.447095 -1.437231 0.489605 8 1 0 1.870704 -1.213335 -1.081158 9 1 0 0.394470 -2.517612 0.378905 10 1 0 0.126567 -1.068553 1.457312 11 6 0 -1.576929 0.692947 -0.227299 12 6 0 -1.576906 -0.693005 -0.227304 13 1 0 -2.075905 1.235838 0.570393 14 1 0 -1.473630 -1.235946 -1.160053 15 1 0 -1.473676 1.235898 -1.160044 16 1 0 -2.075863 -1.235920 0.570383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2041399 3.2496248 2.1430077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9722843340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.543896550 A.U. after 8 cycles Convg = 0.4054D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032718 -0.000006140 0.000002256 2 6 -0.000004037 0.000004487 0.000009088 3 1 -0.000008419 -0.000000027 -0.000001872 4 1 -0.000010940 -0.000003690 -0.000001844 5 1 0.000000004 0.000000956 -0.000001229 6 6 -0.000004525 -0.000004402 0.000008823 7 6 0.000032699 0.000006459 0.000002666 8 1 -0.000000102 -0.000000956 -0.000001294 9 1 -0.000011318 0.000003707 -0.000002013 10 1 -0.000008287 -0.000000117 -0.000001924 11 6 -0.000016995 -0.000016590 -0.000010460 12 6 -0.000017139 0.000016345 -0.000010494 13 1 0.000008407 0.000004062 0.000000635 14 1 -0.000000372 -0.000002091 0.000003515 15 1 -0.000000472 0.000002073 0.000003449 16 1 0.000008778 -0.000004076 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032718 RMS 0.000009641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015932 RMS 0.000005679 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.02269 0.00296 0.01097 0.01797 0.01928 Eigenvalues --- 0.01931 0.02132 0.02157 0.02213 0.02383 Eigenvalues --- 0.02584 0.02700 0.02738 0.03192 0.03593 Eigenvalues --- 0.08823 0.10395 0.10592 0.10759 0.10810 Eigenvalues --- 0.11219 0.12679 0.13071 0.13430 0.14276 Eigenvalues --- 0.16114 0.17367 0.20557 0.31224 0.31572 Eigenvalues --- 0.32442 0.32504 0.32991 0.33029 0.33548 Eigenvalues --- 0.33747 0.34197 0.36167 0.37786 0.50142 Eigenvalues --- 0.51402 0.531961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07941 -0.01095 -0.01382 0.40426 0.13614 R6 R7 R8 R9 R10 1 0.13775 0.00093 0.07411 0.20385 0.10456 R11 R12 R13 R14 R15 1 0.25129 -0.07929 0.00092 0.20247 -0.01386 R16 R17 R18 R19 R20 1 -0.01083 0.40185 0.13670 0.13414 0.24863 R21 R22 R23 R24 R25 1 0.10378 -0.10161 -0.00665 -0.00698 -0.00695 R26 A1 A2 A3 A4 1 -0.00663 0.04955 0.04302 0.01613 -0.00743 A5 A6 A7 A8 A9 1 0.03520 -0.02476 0.03500 -0.02470 -0.00738 A10 A11 A12 A13 A14 1 0.04298 0.04935 0.01603 0.05184 0.04441 A15 A16 A17 A18 D1 1 0.00721 0.04424 0.05163 0.00712 -0.19011 D2 D3 D4 D5 D6 1 -0.20117 0.08999 0.07894 0.00039 0.01317 D7 D8 D9 D10 D11 1 -0.01277 0.00001 -0.07879 0.20043 -0.08945 D12 D13 D14 D15 D16 1 0.18977 0.26358 0.00102 -0.00019 -0.26275 RFO step: Lambda0=2.226171486D-08 Lambda=-2.66924785D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013366 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00002 0.00000 0.00002 0.00002 2.61359 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R4 4.29443 0.00001 0.00000 -0.00036 -0.00036 4.29406 R5 4.78525 0.00000 0.00000 -0.00045 -0.00045 4.78480 R6 4.79968 0.00001 0.00000 -0.00007 -0.00007 4.79961 R7 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R8 2.65925 0.00000 0.00000 -0.00005 -0.00005 2.65920 R9 5.48106 0.00001 0.00000 -0.00010 -0.00010 5.48095 R10 4.58265 0.00000 0.00000 -0.00029 -0.00029 4.58236 R11 5.20372 -0.00001 0.00000 -0.00062 -0.00062 5.20310 R12 2.61356 -0.00002 0.00000 0.00002 0.00002 2.61359 R13 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R14 5.48108 0.00001 0.00000 -0.00012 -0.00012 5.48095 R15 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R16 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R17 4.29447 0.00001 0.00000 -0.00040 -0.00040 4.29407 R18 4.79971 0.00001 0.00000 -0.00009 -0.00009 4.79962 R19 4.78529 0.00000 0.00000 -0.00049 -0.00049 4.78480 R20 5.20379 -0.00001 0.00000 -0.00067 -0.00067 5.20311 R21 4.58265 0.00000 0.00000 -0.00030 -0.00030 4.58235 R22 2.61907 -0.00001 0.00000 0.00004 0.00004 2.61911 R23 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R24 2.04883 -0.00001 0.00000 0.00000 0.00000 2.04882 R25 2.04883 -0.00001 0.00000 0.00000 0.00000 2.04882 R26 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A2 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A3 1.99820 0.00000 0.00000 -0.00003 -0.00003 1.99816 A4 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A5 2.12992 0.00000 0.00000 -0.00005 -0.00005 2.12987 A6 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A7 2.12993 0.00000 0.00000 -0.00005 -0.00005 2.12987 A8 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A9 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A10 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A11 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A12 1.99820 0.00000 0.00000 -0.00004 -0.00004 1.99816 A13 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A14 2.09530 0.00001 0.00000 0.00000 0.00000 2.09530 A15 2.01000 -0.00001 0.00000 -0.00005 -0.00005 2.00995 A16 2.09530 0.00001 0.00000 0.00000 0.00000 2.09530 A17 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A18 2.01000 -0.00001 0.00000 -0.00005 -0.00005 2.00995 D1 -2.80289 -0.00001 0.00000 0.00005 0.00005 -2.80284 D2 0.57840 0.00000 0.00000 0.00014 0.00014 0.57854 D3 -0.11434 0.00000 0.00000 0.00009 0.00009 -0.11426 D4 -3.01624 0.00001 0.00000 0.00017 0.00017 -3.01607 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.90364 0.00000 0.00000 -0.00009 -0.00009 2.90354 D7 -2.90363 0.00000 0.00000 0.00009 0.00009 -2.90354 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.01624 -0.00001 0.00000 -0.00017 -0.00017 3.01607 D10 -0.57839 0.00000 0.00000 -0.00015 -0.00015 -0.57854 D11 0.11434 0.00000 0.00000 -0.00008 -0.00008 0.11426 D12 2.80290 0.00001 0.00000 -0.00006 -0.00006 2.80284 D13 2.69289 0.00001 0.00000 -0.00010 -0.00010 2.69279 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.69288 -0.00001 0.00000 0.00010 0.00010 -2.69278 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.215372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2725 -DE/DX = 0.0 ! ! R5 R(1,13) 2.5322 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5399 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4072 -DE/DX = 0.0 ! ! R9 R(2,11) 2.9004 -DE/DX = 0.0 ! ! R10 R(3,11) 2.425 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7537 -DE/DX = 0.0 ! ! R12 R(6,7) 1.383 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R14 R(6,12) 2.9005 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R16 R(7,10) 1.084 -DE/DX = 0.0 ! ! R17 R(7,12) 2.2725 -DE/DX = 0.0 ! ! R18 R(7,14) 2.5399 -DE/DX = 0.0 ! ! R19 R(7,16) 2.5323 -DE/DX = 0.0 ! ! R20 R(9,12) 2.7537 -DE/DX = 0.0 ! ! R21 R(10,12) 2.425 -DE/DX = 0.0 ! ! R22 R(11,12) 1.386 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0842 -DE/DX = 0.0 ! ! R25 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R26 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0232 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.4882 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6675 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0357 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.909 -DE/DX = 0.0 ! ! A7 A(2,6,7) 122.0357 -DE/DX = 0.0 ! ! A8 A(2,6,8) 117.909 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6675 -DE/DX = 0.0 ! ! A10 A(6,7,9) 120.0232 -DE/DX = 0.0 ! ! A11 A(6,7,10) 120.6599 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.4883 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9853 -DE/DX = 0.0 ! ! A14 A(12,11,15) 120.0519 -DE/DX = 0.0 ! ! A15 A(13,11,15) 115.1646 -DE/DX = 0.0 ! ! A16 A(11,12,14) 120.0519 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9854 -DE/DX = 0.0 ! ! A18 A(14,12,16) 115.1647 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -160.5939 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 33.1397 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -6.5514 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -172.8178 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0003 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 166.3662 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -166.3655 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 172.818 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -33.1392 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 6.5515 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 160.5942 -DE/DX = 0.0 ! ! D13 D(13,11,12,14) 154.2911 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) 0.0 -DE/DX = 0.0 ! ! D15 D(15,11,12,14) 0.0003 -DE/DX = 0.0 ! ! D16 D(15,11,12,16) -154.2908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439042 1.437798 0.503530 2 6 0 1.335735 0.705379 -0.252976 3 1 0 0.094009 1.068625 1.462582 4 1 0 0.387849 2.518114 0.391535 5 1 0 1.903243 1.215927 -1.029761 6 6 0 1.337597 -0.701831 -0.253024 7 6 0 0.442841 -1.436672 0.503427 8 1 0 1.906459 -1.210822 -1.029840 9 1 0 0.394509 -2.517112 0.391360 10 1 0 0.096820 -1.068476 1.462499 11 6 0 -1.564650 0.690931 -0.265706 12 6 0 -1.562829 -0.695020 -0.265760 13 1 0 -2.084871 1.233119 0.518781 14 1 0 -1.434668 -1.237762 -1.195533 15 1 0 -1.437921 1.234080 -1.195438 16 1 0 -2.081622 -1.238636 0.518685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383039 0.000000 3 H 1.084029 2.148715 0.000000 4 H 1.087312 2.144736 1.826062 0.000000 5 H 2.131688 1.089091 3.083311 2.451978 0.000000 6 C 2.440858 1.407212 2.761220 3.418410 2.145011 7 C 2.874472 2.440858 2.705212 3.956751 3.394071 8 H 3.394072 2.145011 3.833148 4.269830 2.426751 9 H 3.956751 3.418410 3.754375 5.035231 4.269829 10 H 2.705208 2.761219 2.137103 3.754370 3.833148 11 C 2.272514 2.900450 2.425033 2.753692 3.589664 12 C 3.024601 3.219155 2.973672 3.815942 4.031014 13 H 2.532245 3.546077 2.380196 2.789578 4.278239 14 H 3.681878 3.512741 3.836907 4.466202 4.146048 15 H 2.539879 2.976731 3.072337 2.738734 3.345319 16 H 3.676585 4.006618 3.308740 4.497513 4.929677 6 7 8 9 10 6 C 0.000000 7 C 1.383039 0.000000 8 H 1.089091 2.131687 0.000000 9 H 2.144735 1.087312 2.451977 0.000000 10 H 2.148715 1.084029 3.083311 1.826063 0.000000 11 C 3.219160 3.024613 4.031025 3.815964 2.973667 12 C 2.900462 2.272534 3.589684 2.753725 2.425034 13 H 4.006620 3.676594 4.929684 4.497532 3.308734 14 H 2.976743 2.539896 3.345341 2.738769 3.072336 15 H 3.512748 3.681891 4.146064 4.466226 3.836903 16 H 3.546090 2.532265 4.278258 2.789613 2.380200 11 12 13 14 15 11 C 0.000000 12 C 1.385952 0.000000 13 H 1.086286 2.146102 0.000000 14 H 2.145071 1.084192 3.076832 0.000000 15 H 1.084192 2.145071 1.832237 2.471844 0.000000 16 H 2.146103 1.086286 2.471757 1.832237 3.076831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447025 1.437241 0.489608 2 6 0 1.322826 0.703633 -0.289872 3 1 0 0.126528 1.068550 1.457320 4 1 0 0.394341 2.517619 0.378905 5 1 0 1.870636 1.213416 -1.081164 6 6 0 1.322862 -0.703579 -0.289871 7 6 0 0.447095 -1.437231 0.489605 8 1 0 1.870704 -1.213335 -1.081158 9 1 0 0.394470 -2.517612 0.378905 10 1 0 0.126567 -1.068553 1.457312 11 6 0 -1.576929 0.692947 -0.227299 12 6 0 -1.576906 -0.693005 -0.227304 13 1 0 -2.075905 1.235838 0.570393 14 1 0 -1.473630 -1.235946 -1.160053 15 1 0 -1.473676 1.235898 -1.160044 16 1 0 -2.075863 -1.235920 0.570383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2041399 3.2496248 2.1430077 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18038 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48498 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74527 0.82097 0.85459 0.86436 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00751 1.05956 1.07024 Alpha virt. eigenvalues -- 1.11163 1.16091 1.23210 1.28853 1.38662 Alpha virt. eigenvalues -- 1.39800 1.49550 1.52964 1.60923 1.61218 Alpha virt. eigenvalues -- 1.73967 1.76515 1.82982 1.92151 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97567 1.99287 2.03553 2.05343 Alpha virt. eigenvalues -- 2.09035 2.13045 2.19534 2.19767 2.25203 Alpha virt. eigenvalues -- 2.27784 2.27837 2.43195 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60458 2.60926 2.67136 2.70071 2.87018 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22892 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43246 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097592 0.564597 0.370662 0.362273 -0.059615 -0.043043 2 C 0.564597 4.789068 -0.029612 -0.026902 0.369500 0.546337 3 H 0.370662 -0.029612 0.564533 -0.043173 0.005452 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573353 -0.007313 0.005468 5 H -0.059615 0.369500 0.005452 -0.007313 0.617454 -0.045299 6 C -0.043043 0.546337 -0.013392 0.005468 -0.045299 4.789066 7 C -0.030607 -0.043043 0.005834 0.000390 0.006654 0.564598 8 H 0.006654 -0.045299 -0.000012 -0.000159 -0.008005 0.369499 9 H 0.000390 0.005468 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005132 -0.000092 -0.000012 -0.029612 11 C 0.090513 -0.013594 -0.013415 -0.004587 0.000600 -0.022197 12 C -0.014177 -0.022197 -0.006329 0.000937 -0.000100 -0.013593 13 H -0.008610 0.000309 -0.002762 0.000386 -0.000044 0.000522 14 H 0.000600 0.000449 -0.000001 -0.000023 -0.000006 -0.002514 15 H -0.006999 -0.002514 0.000916 -0.000779 0.000399 0.000449 16 H 0.000866 0.000522 0.000432 -0.000025 0.000006 0.000309 7 8 9 10 11 12 1 C -0.030607 0.006654 0.000390 0.005835 0.090513 -0.014177 2 C -0.043043 -0.045299 0.005468 -0.013392 -0.013594 -0.022197 3 H 0.005834 -0.000012 -0.000092 0.005132 -0.013415 -0.006329 4 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004587 0.000937 5 H 0.006654 -0.008005 -0.000159 -0.000012 0.000600 -0.000100 6 C 0.564598 0.369499 -0.026902 -0.029612 -0.022197 -0.013593 7 C 5.097590 -0.059615 0.362273 0.370662 -0.014176 0.090512 8 H -0.059615 0.617454 -0.007313 0.005452 -0.000100 0.000600 9 H 0.362273 -0.007313 0.573353 -0.043173 0.000937 -0.004587 10 H 0.370662 0.005452 -0.043173 0.564533 -0.006329 -0.013414 11 C -0.014176 -0.000100 0.000937 -0.006329 5.022931 0.570385 12 C 0.090512 0.000600 -0.004587 -0.013414 0.570385 5.022930 13 H 0.000866 0.000006 -0.000025 0.000432 0.376826 -0.038181 14 H -0.006998 0.000399 -0.000779 0.000916 -0.034306 0.382180 15 H 0.000600 -0.000006 -0.000023 -0.000001 0.382181 -0.034306 16 H -0.008610 -0.000044 0.000386 -0.002762 -0.038181 0.376827 13 14 15 16 1 C -0.008610 0.000600 -0.006999 0.000866 2 C 0.000309 0.000449 -0.002514 0.000522 3 H -0.002762 -0.000001 0.000916 0.000432 4 H 0.000386 -0.000023 -0.000779 -0.000025 5 H -0.000044 -0.000006 0.000399 0.000006 6 C 0.000522 -0.002514 0.000449 0.000309 7 C 0.000866 -0.006998 0.000600 -0.008610 8 H 0.000006 0.000399 -0.000006 -0.000044 9 H -0.000025 -0.000779 -0.000023 0.000386 10 H 0.000432 0.000916 -0.000001 -0.002762 11 C 0.376826 -0.034306 0.382181 -0.038181 12 C -0.038181 0.382180 -0.034306 0.376827 13 H 0.570620 0.004828 -0.042362 -0.008119 14 H 0.004828 0.553314 -0.007939 -0.042362 15 H -0.042362 -0.007939 0.553315 0.004828 16 H -0.008119 -0.042362 0.004828 0.570620 Mulliken atomic charges: 1 1 C -0.336931 2 C -0.079698 3 H 0.155825 4 H 0.140253 5 H 0.120489 6 C -0.079698 7 C -0.336930 8 H 0.120489 9 H 0.140253 10 H 0.155824 11 C -0.297487 12 C -0.297487 13 H 0.145308 14 H 0.152242 15 H 0.152242 16 H 0.145307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040853 2 C 0.040791 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.040791 7 C -0.040854 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000063 12 C 0.000062 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): = 615.2413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0000 Z= 0.0065 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6374 YY= -35.6280 ZZ= -36.6991 XY= -0.0001 XZ= -2.5899 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9558 XY= -0.0001 XZ= -2.5899 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6404 YYY= -0.0001 ZZZ= 0.1716 XYY= -1.1141 XXY= 0.0000 XXZ= -1.8784 XZZ= -1.1860 YZZ= 0.0000 YYZ= -1.1632 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2704 YYYY= -313.6030 ZZZZ= -102.5913 XXXY= -0.0006 XXXZ= -16.8197 YYYX= -0.0007 YYYZ= -0.0003 ZZZX= -2.7286 ZZZY= 0.0000 XXYY= -122.3018 XXZZ= -82.8308 YYZZ= -71.9635 XXYZ= -0.0001 YYXZ= -4.1428 ZZXY= 0.0000 N-N= 2.239722843340D+02 E-N=-9.900689103398D+02 KE= 2.321594213198D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Mar-2011|0||# opt=(ca lcfc,ts) freq=readisotopes rb3lyp/6-31g(d) geom=connectivity||TS_SKIE_ kga08_298||0,1|C,0.4390423915,1.4377979826,0.5035300789|C,1.3357353767 ,0.7053794612,-0.2529763913|H,0.0940086339,1.0686249346,1.4625824427|H ,0.3878487641,2.5181142865,0.3915353349|H,1.9032429753,1.2159266459,-1 .0297613866|C,1.3375970932,-0.7018313299,-0.2530241221|C,0.4428413914, -1.4366715363,0.503427024|H,1.90645887,-1.2108223113,-1.0298398828|H,0 .3945093669,-2.5171121537,0.391359989|H,0.0968203644,-1.0684760614,1.4 624994763|C,-1.5646503772,0.6909309638,-0.2657061917|C,-1.5628293521,- 0.6950199394,-0.2657603384|H,-2.0848706257,1.2331193289,0.5187812327|H ,-1.434667796,-1.2377622495,-1.1955330633|H,-1.4379211634,1.2340799387 ,-1.1954377788|H,-2.0816220631,-1.2386356206,0.5186847666||Version=IA3 2W-G03RevE.01|State=1-A|HF=-234.5438966|RMSD=4.054e-009|RMSF=9.641e-00 6|Thermal=0.|Dipole=-0.154943,-0.0001984,-0.0014652|PG=C01 [X(C6H10)]| |@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 15 minutes 47.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 14:43:58 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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; ----------------- TS_SKIE_kga08_298 ----------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\TS_SKIE_kga08_298.chk Charge = 0 Multiplicity = 1 C,0,0.4390423915,1.4377979826,0.5035300789 C,0,1.3357353767,0.7053794612,-0.2529763913 H,0,0.0940086339,1.0686249346,1.4625824427 H,0,0.3878487641,2.5181142865,0.3915353349 H,0,1.9032429753,1.2159266459,-1.0297613866 C,0,1.3375970932,-0.7018313299,-0.2530241221 C,0,0.4428413914,-1.4366715363,0.503427024 H,0,1.90645887,-1.2108223113,-1.0298398828 H,0,0.3945093669,-2.5171121537,0.391359989 H,0,0.0968203644,-1.0684760614,1.4624994763 C,0,-1.5646503772,0.6909309638,-0.2657061917 C,0,-1.5628293521,-0.6950199394,-0.2657603384 H,0,-2.0848706257,1.2331193289,0.5187812327 H,0,-1.434667796,-1.2377622495,-1.1955330633 H,0,-1.4379211634,1.2340799387,-1.1954377788 H,0,-2.0816220631,-1.2386356206,0.5186847666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2725 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.5322 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5399 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4072 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.9004 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.425 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.7537 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.9005 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R17 R(7,12) 2.2725 calculate D2E/DX2 analytically ! ! R18 R(7,14) 2.5399 calculate D2E/DX2 analytically ! ! R19 R(7,16) 2.5323 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.7537 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.425 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R24 R(11,15) 1.0842 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! R26 R(12,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6598 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0232 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.4882 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.6675 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0357 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 117.909 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 122.0357 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 117.909 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 118.6675 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 120.0232 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 120.6599 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.4883 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 119.9853 calculate D2E/DX2 analytically ! ! A14 A(12,11,15) 120.0519 calculate D2E/DX2 analytically ! ! A15 A(13,11,15) 115.1646 calculate D2E/DX2 analytically ! ! A16 A(11,12,14) 120.0519 calculate D2E/DX2 analytically ! ! A17 A(11,12,16) 119.9854 calculate D2E/DX2 analytically ! ! A18 A(14,12,16) 115.1647 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -160.5939 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 33.1397 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -6.5514 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -172.8178 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 166.3662 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -166.3655 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 0.0004 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 172.818 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) -33.1392 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 6.5515 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 160.5942 calculate D2E/DX2 analytically ! ! D13 D(13,11,12,14) 154.2911 calculate D2E/DX2 analytically ! ! D14 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(15,11,12,14) 0.0003 calculate D2E/DX2 analytically ! ! D16 D(15,11,12,16) -154.2908 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439042 1.437798 0.503530 2 6 0 1.335735 0.705379 -0.252976 3 1 0 0.094009 1.068625 1.462582 4 1 0 0.387849 2.518114 0.391535 5 1 0 1.903243 1.215927 -1.029761 6 6 0 1.337597 -0.701831 -0.253024 7 6 0 0.442841 -1.436672 0.503427 8 1 0 1.906459 -1.210822 -1.029840 9 1 0 0.394509 -2.517112 0.391360 10 1 0 0.096820 -1.068476 1.462499 11 6 0 -1.564650 0.690931 -0.265706 12 6 0 -1.562829 -0.695020 -0.265760 13 1 0 -2.084871 1.233119 0.518781 14 1 0 -1.434668 -1.237762 -1.195533 15 1 0 -1.437921 1.234080 -1.195438 16 1 0 -2.081622 -1.238636 0.518685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383039 0.000000 3 H 1.084029 2.148715 0.000000 4 H 1.087312 2.144736 1.826062 0.000000 5 H 2.131688 1.089091 3.083311 2.451978 0.000000 6 C 2.440858 1.407212 2.761220 3.418410 2.145011 7 C 2.874472 2.440858 2.705212 3.956751 3.394071 8 H 3.394072 2.145011 3.833148 4.269830 2.426751 9 H 3.956751 3.418410 3.754375 5.035231 4.269829 10 H 2.705208 2.761219 2.137103 3.754370 3.833148 11 C 2.272514 2.900450 2.425033 2.753692 3.589664 12 C 3.024601 3.219155 2.973672 3.815942 4.031014 13 H 2.532245 3.546077 2.380196 2.789578 4.278239 14 H 3.681878 3.512741 3.836907 4.466202 4.146048 15 H 2.539879 2.976731 3.072337 2.738734 3.345319 16 H 3.676585 4.006618 3.308740 4.497513 4.929677 6 7 8 9 10 6 C 0.000000 7 C 1.383039 0.000000 8 H 1.089091 2.131687 0.000000 9 H 2.144735 1.087312 2.451977 0.000000 10 H 2.148715 1.084029 3.083311 1.826063 0.000000 11 C 3.219160 3.024613 4.031025 3.815964 2.973667 12 C 2.900462 2.272534 3.589684 2.753725 2.425034 13 H 4.006620 3.676594 4.929684 4.497532 3.308734 14 H 2.976743 2.539896 3.345341 2.738769 3.072336 15 H 3.512748 3.681891 4.146064 4.466226 3.836903 16 H 3.546090 2.532265 4.278258 2.789613 2.380200 11 12 13 14 15 11 C 0.000000 12 C 1.385952 0.000000 13 H 1.086286 2.146102 0.000000 14 H 2.145071 1.084192 3.076832 0.000000 15 H 1.084192 2.145071 1.832237 2.471844 0.000000 16 H 2.146103 1.086286 2.471757 1.832237 3.076831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447025 1.437241 0.489608 2 6 0 1.322826 0.703633 -0.289872 3 1 0 0.126528 1.068550 1.457320 4 1 0 0.394341 2.517619 0.378905 5 1 0 1.870636 1.213416 -1.081164 6 6 0 1.322862 -0.703579 -0.289871 7 6 0 0.447095 -1.437231 0.489605 8 1 0 1.870704 -1.213335 -1.081158 9 1 0 0.394470 -2.517612 0.378905 10 1 0 0.126567 -1.068553 1.457312 11 6 0 -1.576929 0.692947 -0.227299 12 6 0 -1.576906 -0.693005 -0.227304 13 1 0 -2.075905 1.235838 0.570393 14 1 0 -1.473630 -1.235946 -1.160053 15 1 0 -1.473676 1.235898 -1.160044 16 1 0 -2.075863 -1.235920 0.570383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2041399 3.2496248 2.1430077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9722843340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\DIELSALDER\Butadiene\SKIE\TS_SKIE_kga08_298.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -234.543896550 A.U. after 1 cycles Convg = 0.1792D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. 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. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18038 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48498 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67545 0.73021 Alpha virt. eigenvalues -- 0.74527 0.82097 0.85459 0.86436 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00751 1.05956 1.07024 Alpha virt. eigenvalues -- 1.11163 1.16091 1.23210 1.28853 1.38662 Alpha virt. eigenvalues -- 1.39800 1.49550 1.52964 1.60923 1.61218 Alpha virt. eigenvalues -- 1.73967 1.76515 1.82982 1.92151 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97567 1.99287 2.03553 2.05343 Alpha virt. eigenvalues -- 2.09035 2.13045 2.19534 2.19767 2.25203 Alpha virt. eigenvalues -- 2.27784 2.27837 2.43195 2.52854 2.57664 Alpha virt. eigenvalues -- 2.60458 2.60926 2.67136 2.70071 2.87018 Alpha virt. eigenvalues -- 3.05004 4.12012 4.22892 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43246 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097592 0.564597 0.370662 0.362273 -0.059615 -0.043043 2 C 0.564597 4.789068 -0.029612 -0.026902 0.369500 0.546337 3 H 0.370662 -0.029612 0.564533 -0.043173 0.005452 -0.013392 4 H 0.362273 -0.026902 -0.043173 0.573353 -0.007313 0.005468 5 H -0.059615 0.369500 0.005452 -0.007313 0.617454 -0.045299 6 C -0.043043 0.546337 -0.013392 0.005468 -0.045299 4.789066 7 C -0.030607 -0.043043 0.005834 0.000390 0.006654 0.564598 8 H 0.006654 -0.045299 -0.000012 -0.000159 -0.008005 0.369499 9 H 0.000390 0.005468 -0.000092 -0.000007 -0.000159 -0.026902 10 H 0.005835 -0.013392 0.005132 -0.000092 -0.000012 -0.029612 11 C 0.090513 -0.013594 -0.013415 -0.004587 0.000600 -0.022197 12 C -0.014177 -0.022197 -0.006329 0.000937 -0.000100 -0.013593 13 H -0.008610 0.000309 -0.002762 0.000386 -0.000044 0.000522 14 H 0.000600 0.000449 -0.000001 -0.000023 -0.000006 -0.002514 15 H -0.006999 -0.002514 0.000916 -0.000779 0.000399 0.000449 16 H 0.000866 0.000522 0.000432 -0.000025 0.000006 0.000309 7 8 9 10 11 12 1 C -0.030607 0.006654 0.000390 0.005835 0.090513 -0.014177 2 C -0.043043 -0.045299 0.005468 -0.013392 -0.013594 -0.022197 3 H 0.005834 -0.000012 -0.000092 0.005132 -0.013415 -0.006329 4 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004587 0.000937 5 H 0.006654 -0.008005 -0.000159 -0.000012 0.000600 -0.000100 6 C 0.564598 0.369499 -0.026902 -0.029612 -0.022197 -0.013593 7 C 5.097590 -0.059615 0.362273 0.370662 -0.014176 0.090512 8 H -0.059615 0.617454 -0.007313 0.005452 -0.000100 0.000600 9 H 0.362273 -0.007313 0.573353 -0.043173 0.000937 -0.004587 10 H 0.370662 0.005452 -0.043173 0.564533 -0.006329 -0.013414 11 C -0.014176 -0.000100 0.000937 -0.006329 5.022931 0.570385 12 C 0.090512 0.000600 -0.004587 -0.013414 0.570385 5.022931 13 H 0.000866 0.000006 -0.000025 0.000432 0.376826 -0.038181 14 H -0.006998 0.000399 -0.000779 0.000916 -0.034306 0.382180 15 H 0.000600 -0.000006 -0.000023 -0.000001 0.382181 -0.034306 16 H -0.008610 -0.000044 0.000386 -0.002762 -0.038181 0.376827 13 14 15 16 1 C -0.008610 0.000600 -0.006999 0.000866 2 C 0.000309 0.000449 -0.002514 0.000522 3 H -0.002762 -0.000001 0.000916 0.000432 4 H 0.000386 -0.000023 -0.000779 -0.000025 5 H -0.000044 -0.000006 0.000399 0.000006 6 C 0.000522 -0.002514 0.000449 0.000309 7 C 0.000866 -0.006998 0.000600 -0.008610 8 H 0.000006 0.000399 -0.000006 -0.000044 9 H -0.000025 -0.000779 -0.000023 0.000386 10 H 0.000432 0.000916 -0.000001 -0.002762 11 C 0.376826 -0.034306 0.382181 -0.038181 12 C -0.038181 0.382180 -0.034306 0.376827 13 H 0.570620 0.004828 -0.042362 -0.008119 14 H 0.004828 0.553314 -0.007939 -0.042362 15 H -0.042362 -0.007939 0.553315 0.004828 16 H -0.008119 -0.042362 0.004828 0.570620 Mulliken atomic charges: 1 1 C -0.336931 2 C -0.079697 3 H 0.155825 4 H 0.140253 5 H 0.120489 6 C -0.079698 7 C -0.336930 8 H 0.120489 9 H 0.140253 10 H 0.155824 11 C -0.297487 12 C -0.297487 13 H 0.145308 14 H 0.152242 15 H 0.152242 16 H 0.145307 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.040853 2 C 0.040791 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.040791 7 C -0.040854 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000063 12 C 0.000062 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 0.067001 2 C -0.060597 3 H -0.004455 4 H 0.002073 5 H 0.005074 6 C -0.060590 7 C 0.066996 8 H 0.005074 9 H 0.002073 10 H -0.004455 11 C -0.008359 12 C -0.008361 13 H 0.004359 14 H -0.005096 15 H -0.005097 16 H 0.004359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064620 2 C -0.055523 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.055516 7 C 0.064615 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.009097 12 C -0.009098 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): = 615.2413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0000 Z= 0.0065 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6374 YY= -35.6280 ZZ= -36.6991 XY= -0.0001 XZ= -2.5899 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0268 ZZ= 0.9558 XY= -0.0001 XZ= -2.5899 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6405 YYY= -0.0001 ZZZ= 0.1716 XYY= -1.1141 XXY= 0.0000 XXZ= -1.8784 XZZ= -1.1860 YZZ= 0.0000 YYZ= -1.1632 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2704 YYYY= -313.6030 ZZZZ= -102.5913 XXXY= -0.0006 XXXZ= -16.8197 YYYX= -0.0007 YYYZ= -0.0003 ZZZX= -2.7286 ZZZY= 0.0000 XXYY= -122.3018 XXZZ= -82.8308 YYZZ= -71.9635 XXYZ= -0.0001 YYXZ= -4.1428 ZZXY= 0.0000 N-N= 2.239722843340D+02 E-N=-9.900689095442D+02 KE= 2.321594210796D+02 Exact polarizability: 76.079 0.000 80.751 -6.790 0.000 50.529 Approx polarizability: 130.583 0.000 137.851 -12.383 0.000 74.224 Full mass-weighted force constant matrix: Low frequencies --- -524.1543 -6.1869 -0.0008 0.0008 0.0008 10.3618 Low frequencies --- 19.4569 125.1078 201.7769 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9154810 3.0420373 0.8356030 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 -- -524.1540 125.0482 201.7644 Red. masses -- 8.3151 2.5656 4.2033 Frc consts -- 1.3460 0.0236 0.1008 IR Inten -- 5.6524 0.5599 1.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.09 -0.07 0.07 -0.23 -0.13 -0.11 2 6 0.01 0.07 0.02 -0.03 0.02 0.05 -0.10 -0.05 -0.06 3 1 -0.18 -0.03 -0.14 -0.10 -0.15 0.03 -0.01 -0.07 -0.01 4 1 0.24 0.10 0.06 -0.11 -0.06 0.16 -0.33 -0.13 -0.15 5 1 -0.09 -0.01 -0.09 -0.04 0.10 0.09 -0.21 -0.04 -0.13 6 6 0.01 -0.07 0.02 0.03 0.02 -0.05 0.10 -0.05 0.06 7 6 0.36 -0.12 0.11 0.09 -0.07 -0.07 0.23 -0.13 0.11 8 1 -0.09 0.01 -0.09 0.04 0.10 -0.09 0.21 -0.04 0.13 9 1 0.24 -0.10 0.06 0.11 -0.06 -0.16 0.33 -0.13 0.15 10 1 -0.18 0.03 -0.14 0.10 -0.15 -0.03 0.01 -0.07 0.01 11 6 -0.38 -0.10 -0.13 0.08 0.03 -0.15 0.07 0.16 0.11 12 6 -0.38 0.10 -0.13 -0.08 0.03 0.15 -0.07 0.16 -0.11 13 1 0.06 0.04 0.05 0.05 0.27 -0.34 0.05 0.05 0.18 14 1 0.13 -0.04 0.02 -0.20 -0.21 0.28 0.07 0.27 -0.16 15 1 0.13 0.04 0.02 0.20 -0.21 -0.28 -0.07 0.27 0.16 16 1 0.06 -0.04 0.05 -0.05 0.27 0.34 -0.05 0.05 -0.18 4 5 6 A A A Frequencies -- 282.3831 376.7120 389.0662 Red. masses -- 2.7287 2.5878 3.1334 Frc consts -- 0.1282 0.2164 0.2795 IR Inten -- 0.3066 0.0923 2.3922 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.01 0.22 -0.03 0.04 0.05 0.02 2 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 -0.01 0.06 -0.05 3 1 0.15 -0.14 0.16 -0.01 0.47 0.06 0.26 0.09 0.11 4 1 0.04 -0.03 0.27 0.05 0.20 -0.33 -0.12 0.03 -0.07 5 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 -0.12 0.03 -0.14 6 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 0.01 0.06 0.05 7 6 0.05 0.04 0.16 0.01 -0.22 -0.03 -0.04 0.05 -0.02 8 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 0.12 0.03 0.14 9 1 0.04 0.03 0.27 0.05 -0.20 -0.33 0.12 0.03 0.07 10 1 0.15 0.14 0.16 -0.01 -0.47 0.06 -0.26 0.09 -0.11 11 6 0.10 0.00 -0.06 0.08 0.00 0.01 0.24 -0.11 0.06 12 6 0.10 0.00 -0.06 0.08 0.00 0.01 -0.24 -0.11 -0.06 13 1 -0.01 0.01 -0.14 0.05 -0.01 -0.01 0.36 -0.03 0.08 14 1 0.27 0.00 -0.04 0.10 0.01 0.01 -0.35 -0.09 -0.09 15 1 0.27 0.00 -0.04 0.10 -0.01 0.01 0.35 -0.09 0.09 16 1 -0.01 -0.01 -0.14 0.05 0.01 -0.01 -0.36 -0.03 -0.08 7 8 9 A A A Frequencies -- 487.5965 501.0049 590.8117 Red. masses -- 2.3956 1.8882 1.9847 Frc consts -- 0.3356 0.2792 0.4082 IR Inten -- 0.6630 1.7367 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 -0.01 0.02 -0.03 0.07 0.06 2 6 0.14 0.00 0.14 -0.04 0.00 0.02 -0.10 -0.11 0.11 3 1 -0.33 0.07 -0.15 -0.07 -0.06 -0.02 -0.07 0.48 0.21 4 1 0.07 0.03 -0.08 -0.04 -0.01 0.06 0.12 0.04 -0.33 5 1 0.40 0.04 0.34 -0.06 0.00 0.01 -0.20 -0.02 0.10 6 6 -0.14 0.00 -0.14 -0.04 0.00 0.02 0.10 -0.11 -0.11 7 6 0.08 0.02 0.09 -0.03 0.01 0.02 0.03 0.07 -0.06 8 1 -0.40 0.04 -0.34 -0.06 0.00 0.01 0.20 -0.02 -0.10 9 1 -0.07 0.03 0.08 -0.04 0.01 0.06 -0.12 0.04 0.33 10 1 0.33 0.07 0.15 -0.07 0.06 -0.02 0.07 0.48 -0.21 11 6 0.07 -0.02 0.03 0.02 -0.01 -0.07 0.01 0.00 0.01 12 6 -0.07 -0.02 -0.03 0.02 0.01 -0.07 -0.01 0.00 -0.01 13 1 0.08 -0.05 0.06 0.53 -0.01 0.24 -0.04 0.00 -0.02 14 1 -0.01 0.00 -0.04 -0.35 -0.05 -0.08 -0.04 0.00 -0.01 15 1 0.01 0.00 0.04 -0.35 0.05 -0.08 0.04 0.00 0.01 16 1 -0.08 -0.05 -0.06 0.53 0.01 0.24 0.04 0.00 0.02 10 11 12 A A A Frequencies -- 667.6834 697.0713 716.2720 Red. masses -- 1.7573 1.2141 2.2051 Frc consts -- 0.4616 0.3476 0.6666 IR Inten -- 0.3687 25.0220 3.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.04 -0.01 0.01 -0.02 0.00 2 6 0.00 0.00 0.01 -0.07 0.00 -0.04 0.07 0.02 0.01 3 1 -0.02 -0.01 -0.01 -0.20 -0.11 -0.14 0.24 0.06 0.11 4 1 -0.09 -0.02 -0.06 0.32 0.09 0.28 -0.12 -0.03 -0.09 5 1 -0.04 0.00 -0.03 0.37 0.05 0.29 -0.01 -0.03 -0.08 6 6 0.00 0.00 0.01 -0.07 0.00 -0.04 -0.07 0.02 -0.01 7 6 -0.01 0.01 -0.01 0.00 -0.04 -0.01 -0.01 -0.02 0.00 8 1 -0.04 0.00 -0.03 0.37 -0.05 0.29 0.01 -0.03 0.08 9 1 -0.09 0.02 -0.06 0.32 -0.09 0.28 0.12 -0.03 0.09 10 1 -0.02 0.01 -0.01 -0.20 0.11 -0.14 -0.24 0.06 -0.11 11 6 -0.02 0.00 0.05 0.02 0.00 0.02 0.10 0.02 0.06 12 6 -0.02 0.00 0.05 0.02 0.00 0.02 -0.10 0.02 -0.06 13 1 0.19 0.52 -0.17 0.01 0.05 -0.02 -0.55 -0.11 -0.24 14 1 0.19 0.31 -0.11 0.02 0.04 0.00 -0.03 -0.06 0.00 15 1 0.19 -0.31 -0.11 0.02 -0.04 0.00 0.03 -0.06 0.00 16 1 0.19 -0.52 -0.17 0.01 -0.05 -0.02 0.55 -0.11 0.24 13 14 15 A A A Frequencies -- 790.5360 791.0251 931.2364 Red. masses -- 1.1392 1.6196 1.2433 Frc consts -- 0.4195 0.5971 0.6353 IR Inten -- 0.1742 0.1173 5.4475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.01 -0.04 0.02 -0.03 0.00 -0.01 2 6 0.02 -0.02 0.00 0.11 0.02 0.06 0.03 0.01 0.03 3 1 0.25 0.11 0.15 0.24 0.12 0.16 0.25 0.05 0.12 4 1 0.24 0.04 0.08 -0.45 -0.10 -0.33 0.23 0.03 0.14 5 1 0.00 -0.03 -0.02 -0.13 -0.01 -0.13 -0.12 -0.02 -0.10 6 6 0.02 0.02 0.00 -0.11 0.03 -0.06 -0.03 0.01 -0.03 7 6 0.01 -0.02 0.03 -0.01 -0.04 -0.02 0.03 0.00 0.01 8 1 0.00 0.03 -0.02 0.13 -0.01 0.13 0.12 -0.02 0.10 9 1 0.24 -0.04 0.08 0.45 -0.10 0.33 -0.23 0.03 -0.14 10 1 0.26 -0.11 0.15 -0.24 0.11 -0.16 -0.25 0.05 -0.12 11 6 -0.01 0.04 -0.01 -0.08 0.00 -0.03 0.05 0.02 -0.05 12 6 -0.01 -0.04 -0.01 0.08 0.00 0.03 -0.05 0.02 0.05 13 1 -0.09 0.08 -0.09 0.13 0.07 0.05 0.07 -0.13 0.06 14 1 -0.51 0.13 -0.18 0.00 0.02 0.01 0.51 -0.06 0.16 15 1 -0.51 -0.13 -0.18 0.00 0.02 -0.01 -0.51 -0.06 -0.16 16 1 -0.09 -0.08 -0.09 -0.13 0.07 -0.05 -0.07 -0.13 -0.06 16 17 18 A A A Frequencies -- 942.3739 969.8158 977.6023 Red. masses -- 1.3236 1.2503 1.4336 Frc consts -- 0.6925 0.6929 0.8073 IR Inten -- 24.8498 0.0330 6.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.02 -0.03 -0.04 -0.06 0.08 0.01 0.05 2 6 0.04 0.06 0.02 0.02 -0.03 0.06 -0.03 -0.01 -0.03 3 1 -0.19 -0.29 -0.23 -0.09 0.02 -0.06 -0.35 -0.06 -0.13 4 1 -0.21 0.10 0.32 0.53 0.01 0.14 -0.38 -0.05 -0.20 5 1 -0.20 -0.06 -0.23 -0.31 -0.09 -0.20 0.07 0.03 0.08 6 6 0.04 -0.06 0.02 0.02 0.03 0.06 0.03 -0.01 0.03 7 6 0.00 -0.08 -0.02 -0.03 0.04 -0.06 -0.08 0.01 -0.05 8 1 -0.20 0.06 -0.23 -0.31 0.09 -0.20 -0.07 0.03 -0.08 9 1 -0.21 -0.10 0.32 0.53 -0.01 0.14 0.38 -0.05 0.20 10 1 -0.19 0.29 -0.23 -0.09 -0.02 -0.06 0.35 -0.06 0.13 11 6 0.04 -0.01 0.02 -0.01 0.00 0.00 0.07 0.03 -0.04 12 6 0.04 0.01 0.02 -0.01 0.00 0.00 -0.07 0.03 0.04 13 1 -0.07 -0.01 -0.04 0.03 0.01 0.02 -0.01 -0.16 0.04 14 1 -0.18 0.11 -0.07 0.15 -0.06 0.06 0.32 0.00 0.11 15 1 -0.18 -0.11 -0.07 0.15 0.06 0.06 -0.32 0.00 -0.11 16 1 -0.07 0.01 -0.04 0.03 -0.01 0.02 0.01 -0.16 -0.04 19 20 21 A A A Frequencies -- 986.2736 1012.0743 1081.8410 Red. masses -- 1.3367 1.1376 1.8709 Frc consts -- 0.7661 0.6865 1.2901 IR Inten -- 11.4845 4.1117 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.01 2 6 0.03 0.04 -0.01 -0.05 0.00 -0.05 0.00 -0.01 0.00 3 1 0.50 -0.08 0.13 0.32 0.11 0.17 -0.08 -0.04 -0.04 4 1 -0.05 0.11 0.30 -0.04 -0.03 -0.10 -0.06 0.01 0.01 5 1 0.10 -0.06 -0.02 0.45 0.08 0.34 -0.03 -0.02 -0.02 6 6 0.03 -0.04 -0.01 0.05 0.00 0.05 0.00 -0.01 0.00 7 6 -0.07 -0.07 -0.02 0.01 -0.02 -0.01 -0.02 0.01 -0.01 8 1 0.10 0.06 -0.02 -0.45 0.08 -0.34 0.03 -0.02 0.02 9 1 -0.05 -0.11 0.30 0.04 -0.03 0.10 0.06 0.01 -0.01 10 1 0.50 0.08 0.13 -0.32 0.11 -0.17 0.08 -0.04 0.04 11 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.05 0.14 12 6 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.14 13 1 0.07 0.02 0.05 0.02 0.03 0.00 0.04 0.41 -0.13 14 1 0.24 -0.14 0.08 0.08 -0.02 0.02 0.47 -0.25 0.04 15 1 0.24 0.14 0.08 -0.08 -0.02 -0.02 -0.47 -0.25 -0.04 16 1 0.07 -0.02 0.05 -0.02 0.03 0.00 -0.04 0.41 0.13 22 23 24 A A A Frequencies -- 1108.6535 1114.6741 1195.3981 Red. masses -- 1.6602 1.5290 1.5253 Frc consts -- 1.2023 1.1193 1.2842 IR Inten -- 2.4706 0.5322 0.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.06 -0.03 0.12 0.00 -0.02 -0.01 -0.02 2 6 0.08 0.10 -0.07 -0.02 -0.08 0.04 -0.01 0.03 0.01 3 1 -0.21 0.25 0.09 0.22 -0.21 -0.03 0.18 0.01 0.05 4 1 0.14 0.05 0.01 -0.38 0.13 0.31 0.08 0.00 0.02 5 1 -0.17 0.55 0.03 0.12 -0.32 -0.02 -0.02 0.12 0.07 6 6 0.08 -0.10 -0.07 0.02 -0.08 -0.04 -0.01 -0.03 0.01 7 6 -0.06 -0.03 0.06 0.03 0.12 0.00 -0.02 0.01 -0.02 8 1 -0.17 -0.55 0.03 -0.12 -0.32 0.02 -0.02 -0.12 0.07 9 1 0.14 -0.05 0.01 0.38 0.13 -0.31 0.08 0.00 0.02 10 1 -0.21 -0.25 0.09 -0.22 -0.21 0.03 0.18 -0.01 0.05 11 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.13 0.01 12 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.13 0.01 13 1 0.02 0.02 0.01 0.00 -0.02 0.01 0.02 -0.21 0.04 14 1 0.03 -0.05 0.03 -0.03 0.01 0.00 0.10 0.56 -0.21 15 1 0.03 0.05 0.03 0.03 0.01 0.00 0.10 -0.56 -0.21 16 1 0.02 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.21 0.04 25 26 27 A A A Frequencies -- 1279.2938 1309.8156 1376.3089 Red. masses -- 1.4859 1.4307 1.2229 Frc consts -- 1.4328 1.4462 1.3648 IR Inten -- 0.4218 2.5817 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.09 0.05 -0.01 -0.08 0.00 0.00 0.00 2 6 0.05 0.02 -0.08 -0.06 0.03 0.07 0.00 0.00 0.00 3 1 -0.25 0.28 0.14 0.26 -0.23 -0.10 -0.02 0.01 0.00 4 1 0.05 0.01 0.05 0.00 -0.03 -0.08 0.00 0.00 0.00 5 1 0.24 -0.44 -0.25 -0.21 0.44 0.24 0.01 -0.01 0.00 6 6 -0.05 0.02 0.08 -0.06 -0.03 0.07 0.00 0.00 0.00 7 6 0.07 0.00 -0.09 0.05 0.01 -0.08 0.00 0.00 0.00 8 1 -0.24 -0.44 0.25 -0.21 -0.44 0.24 -0.01 -0.01 0.00 9 1 -0.05 0.01 -0.05 0.00 0.03 -0.08 0.00 0.00 0.00 10 1 0.25 0.28 -0.14 0.26 0.23 -0.10 0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.06 0.04 12 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.06 -0.04 13 1 0.02 0.01 0.00 -0.03 0.06 -0.05 0.00 -0.08 0.17 14 1 0.00 0.02 -0.01 -0.10 -0.15 0.07 -0.18 -0.58 0.30 15 1 0.00 0.02 0.01 -0.10 0.15 0.07 0.18 -0.58 -0.30 16 1 -0.02 0.01 0.00 -0.03 -0.06 -0.05 0.00 -0.08 -0.17 28 29 30 A A A Frequencies -- 1454.9394 1465.3252 1522.8061 Red. masses -- 1.2178 2.3221 1.5270 Frc consts -- 1.5188 2.9376 2.0863 IR Inten -- 0.8009 2.2437 5.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.03 0.03 -0.01 -0.03 0.01 0.05 2 6 0.05 -0.06 -0.06 0.01 -0.10 0.00 -0.01 0.12 0.01 3 1 -0.10 0.36 0.10 -0.04 -0.04 -0.06 0.07 -0.37 -0.08 4 1 -0.20 0.05 0.40 -0.12 0.03 0.07 0.26 -0.04 -0.44 5 1 -0.11 0.34 0.09 -0.14 0.20 0.10 0.11 -0.16 -0.11 6 6 -0.05 -0.06 0.06 0.01 0.10 0.00 -0.01 -0.12 0.01 7 6 -0.01 0.00 0.02 0.03 -0.03 -0.01 -0.03 -0.01 0.05 8 1 0.11 0.34 -0.09 -0.14 -0.20 0.10 0.11 0.16 -0.11 9 1 0.20 0.05 -0.40 -0.12 -0.03 0.07 0.26 0.04 -0.44 10 1 0.10 0.36 -0.10 -0.04 0.04 -0.06 0.07 0.37 -0.08 11 6 0.00 0.00 0.00 -0.03 0.20 -0.02 0.00 0.07 0.00 12 6 0.00 0.00 0.00 -0.03 -0.20 -0.02 0.00 -0.07 0.00 13 1 0.00 0.00 0.00 -0.03 -0.09 0.24 -0.02 -0.02 0.06 14 1 -0.01 0.00 0.00 0.26 0.34 -0.31 0.04 0.08 -0.09 15 1 0.01 0.00 0.00 0.26 -0.34 -0.31 0.04 -0.08 -0.09 16 1 0.00 0.00 0.00 -0.03 0.09 0.24 -0.02 0.02 0.06 31 32 33 A A A Frequencies -- 1602.0444 1617.2238 2340.5725 Red. masses -- 2.5553 2.3642 2.2791 Frc consts -- 3.8640 3.6431 7.3562 IR Inten -- 2.3714 0.5966 2.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.08 0.10 -0.10 -0.10 0.00 0.00 0.00 2 6 0.07 -0.19 -0.05 -0.11 0.10 0.11 0.00 0.00 0.00 3 1 0.06 -0.49 -0.11 -0.06 0.38 0.03 0.00 0.00 0.00 4 1 0.10 0.07 -0.31 -0.16 -0.08 0.33 0.00 0.00 0.00 5 1 -0.12 0.17 0.05 0.09 -0.37 -0.04 0.00 0.00 0.00 6 6 0.07 0.19 -0.05 0.11 0.10 -0.11 0.00 0.00 0.00 7 6 -0.07 -0.11 0.08 -0.10 -0.10 0.10 0.00 0.00 0.00 8 1 -0.12 -0.17 0.05 -0.09 -0.37 0.04 0.00 0.00 0.00 9 1 0.10 -0.07 -0.31 0.16 -0.08 -0.33 0.00 0.00 0.00 10 1 0.06 0.49 -0.11 0.06 0.38 -0.03 0.00 0.00 0.00 11 6 -0.01 -0.08 0.00 0.00 0.00 0.00 -0.05 0.06 0.09 12 6 -0.01 0.08 0.00 0.00 0.00 0.00 0.05 0.06 -0.09 13 1 0.04 0.00 -0.06 -0.01 0.00 0.00 0.31 -0.34 -0.52 14 1 -0.01 -0.06 0.09 0.01 0.00 0.00 0.01 -0.05 -0.07 15 1 -0.01 0.06 0.09 -0.01 0.00 0.00 -0.01 -0.05 0.07 16 1 0.04 0.00 -0.06 0.01 0.00 0.00 -0.31 -0.34 0.52 34 35 36 A A A Frequencies -- 2365.0483 3152.8757 3163.3721 Red. masses -- 2.3461 1.0819 1.0646 Frc consts -- 7.7318 6.3365 6.2766 IR Inten -- 6.3890 3.3230 26.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.02 -0.02 3 1 -0.01 0.00 0.00 -0.02 -0.02 0.05 -0.10 -0.12 0.29 4 1 0.00 0.00 0.00 -0.01 0.19 -0.02 -0.02 0.48 -0.06 5 1 0.00 0.00 0.00 -0.34 -0.31 0.49 -0.20 -0.18 0.28 6 6 0.00 0.00 0.00 -0.03 0.03 0.04 0.02 -0.02 -0.02 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.02 8 1 0.00 0.00 0.00 0.34 -0.31 -0.49 -0.20 0.18 0.28 9 1 0.00 0.00 0.00 0.01 0.19 0.02 -0.02 -0.48 -0.06 10 1 -0.01 0.00 0.00 0.02 -0.02 -0.05 -0.10 0.12 0.29 11 6 -0.05 0.09 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 -0.09 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.31 -0.35 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.31 0.35 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3169.5855 3177.3230 3216.4092 Red. masses -- 1.0636 1.0857 1.0876 Frc consts -- 6.2953 6.4576 6.6294 IR Inten -- 18.5593 11.7278 4.5634 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.13 -0.16 0.37 0.09 0.11 -0.26 0.01 0.01 -0.02 4 1 -0.03 0.53 -0.07 0.01 -0.27 0.03 0.00 0.01 0.00 5 1 0.09 0.08 -0.13 -0.29 -0.27 0.42 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 -0.02 -0.03 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 8 1 -0.09 0.08 0.13 -0.29 0.27 0.42 0.00 0.00 0.00 9 1 0.03 0.53 0.07 0.01 0.27 0.03 0.00 0.01 0.00 10 1 0.13 -0.16 -0.37 0.09 -0.11 -0.26 -0.01 0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.35 -0.61 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.35 0.61 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 3233.2225 3244.9636 3246.1482 Red. masses -- 1.0947 1.1142 1.1142 Frc consts -- 6.7426 6.9122 6.9176 IR Inten -- 9.2583 12.5690 18.1718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.05 -0.04 0.01 0.05 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 -0.01 -0.01 0.03 -0.17 -0.19 0.49 -0.18 -0.20 0.50 4 1 0.00 -0.02 0.00 0.03 -0.43 0.04 0.02 -0.41 0.04 5 1 0.00 0.00 0.01 -0.04 -0.04 0.06 -0.04 -0.03 0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.05 -0.04 -0.01 0.05 0.05 8 1 0.00 0.00 0.01 -0.04 0.04 0.06 0.04 -0.03 -0.05 9 1 0.00 0.02 0.00 0.03 0.43 0.04 -0.02 -0.41 -0.04 10 1 -0.01 0.01 0.03 -0.17 0.19 0.49 0.18 -0.20 -0.50 11 6 -0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 -0.35 -0.60 0.00 0.02 0.04 0.00 -0.01 -0.02 15 1 0.08 0.35 -0.60 0.00 -0.02 0.04 0.00 -0.01 0.02 16 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 2.01410 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 2.01410 Molecular mass: 84.09080 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 429.27715 555.36910 842.15338 X 1.00000 -0.00001 0.00049 Y 0.00001 1.00000 0.00000 Z -0.00049 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20177 0.15596 0.10285 Rotational constants (GHZ): 4.20414 3.24962 2.14301 1 imaginary frequencies ignored. Zero-point vibrational energy 352145.9 (Joules/Mol) 84.16489 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.92 290.29 406.29 542.00 559.78 (Kelvin) 701.54 720.83 850.05 960.65 1002.93 1030.55 1137.40 1138.11 1339.84 1355.86 1395.35 1406.55 1419.03 1456.15 1556.53 1595.10 1603.77 1719.91 1840.62 1884.53 1980.20 2093.33 2108.27 2190.98 2304.98 2326.82 3367.56 3402.77 4536.28 4551.38 4560.32 4571.45 4627.69 4651.88 4668.77 4670.48 Zero-point correction= 0.134125 (Hartree/Particle) Thermal correction to Energy= 0.140824 Thermal correction to Enthalpy= 0.141769 Thermal correction to Gibbs Free Energy= 0.104284 Sum of electronic and zero-point Energies= -234.409771 Sum of electronic and thermal Energies= -234.403072 Sum of electronic and thermal Enthalpies= -234.402128 Sum of electronic and thermal Free Energies= -234.439613 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.369 26.165 78.893 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.798 Vibrational 86.591 20.204 12.893 Vibration 1 0.610 1.928 3.021 Vibration 2 0.639 1.837 2.117 Vibration 3 0.681 1.706 1.519 Vibration 4 0.747 1.520 1.052 Vibration 5 0.757 1.494 1.004 Vibration 6 0.844 1.278 0.690 Vibration 7 0.856 1.248 0.656 Vibration 8 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.107845D-47 -47.967198 -110.448556 Total V=0 0.532135D+14 13.726022 31.605333 Vib (Bot) 0.221831D-60 -60.653978 -139.660946 Vib (Bot) 1 0.163228D+01 0.212795 0.489979 Vib (Bot) 2 0.987589D+00 -0.005424 -0.012488 Vib (Bot) 3 0.679996D+00 -0.167494 -0.385669 Vib (Bot) 4 0.481057D+00 -0.317803 -0.731769 Vib (Bot) 5 0.461749D+00 -0.335594 -0.772733 Vib (Bot) 6 0.340760D+00 -0.467551 -1.076577 Vib (Bot) 7 0.327754D+00 -0.484452 -1.115491 Vib (Bot) 8 0.255122D+00 -0.593252 -1.366013 Vib (V=0) 0.109457D+02 1.039242 2.392943 Vib (V=0) 1 0.220714D+01 0.343831 0.791700 Vib (V=0) 2 0.160695D+01 0.206002 0.474336 Vib (V=0) 3 0.134403D+01 0.128410 0.295676 Vib (V=0) 4 0.119384D+01 0.076947 0.177176 Vib (V=0) 5 0.118060D+01 0.072102 0.166020 Vib (V=0) 6 0.110508D+01 0.043392 0.099914 Vib (V=0) 7 0.109785D+01 0.040542 0.093352 Vib (V=0) 8 0.106133D+01 0.025849 0.059519 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303094D+08 7.481578 17.226970 Rotational 0.160399D+06 5.205202 11.985420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032743 -0.000006161 0.000002249 2 6 -0.000004070 0.000004478 0.000009102 3 1 -0.000008416 -0.000000022 -0.000001880 4 1 -0.000010941 -0.000003697 -0.000001843 5 1 0.000000001 0.000000951 -0.000001228 6 6 -0.000004512 -0.000004356 0.000008816 7 6 0.000032698 0.000006466 0.000002673 8 1 -0.000000104 -0.000000962 -0.000001296 9 1 -0.000011319 0.000003692 -0.000002013 10 1 -0.000008286 -0.000000121 -0.000001922 11 6 -0.000016990 -0.000016579 -0.000010450 12 6 -0.000017142 0.000016366 -0.000010480 13 1 0.000008409 0.000004058 0.000000630 14 1 -0.000000370 -0.000002103 0.000003499 15 1 -0.000000473 0.000002073 0.000003444 16 1 0.000008773 -0.000004083 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032743 RMS 0.000009643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015963 RMS 0.000005680 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 --- -0.02045 0.00280 0.01563 0.01589 0.01842 Eigenvalues --- 0.01874 0.01899 0.01982 0.02055 0.02094 Eigenvalues --- 0.02193 0.02372 0.02570 0.02961 0.03127 Eigenvalues --- 0.07462 0.09657 0.10448 0.10788 0.10892 Eigenvalues --- 0.11332 0.11688 0.12841 0.13075 0.14129 Eigenvalues --- 0.15673 0.16846 0.19263 0.33960 0.34595 Eigenvalues --- 0.34806 0.35414 0.35496 0.35859 0.35886 Eigenvalues --- 0.36374 0.36745 0.37015 0.38625 0.49003 Eigenvalues --- 0.50048 0.518831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.07648 -0.00651 -0.01019 0.39936 0.13595 R6 R7 R8 R9 R10 1 0.12161 0.00070 0.07321 0.20185 0.10379 R11 R12 R13 R14 R15 1 0.26577 -0.07648 0.00070 0.20185 -0.01019 R16 R17 R18 R19 R20 1 -0.00651 0.39936 0.12161 0.13595 0.26578 R21 R22 R23 R24 R25 1 0.10378 -0.09719 -0.00462 -0.00504 -0.00504 R26 A1 A2 A3 A4 1 -0.00462 0.04277 0.03948 0.02153 -0.00589 A5 A6 A7 A8 A9 1 0.03510 -0.02557 0.03510 -0.02557 -0.00589 A10 A11 A12 A13 A14 1 0.03948 0.04277 0.02152 0.04690 0.04336 A15 A16 A17 A18 D1 1 0.01588 0.04336 0.04690 0.01588 -0.18736 D2 D3 D4 D5 D6 1 -0.20138 0.08161 0.06759 0.00000 0.01642 D7 D8 D9 D10 D11 1 -0.01642 0.00000 -0.06758 0.20138 -0.08160 D12 D13 D14 D15 D16 1 0.18736 0.27273 0.00000 0.00000 -0.27273 Angle between quadratic step and forces= 83.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016005 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00002 0.00000 0.00002 0.00002 2.61358 R2 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R3 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R4 4.29443 0.00001 0.00000 -0.00037 -0.00037 4.29405 R5 4.78525 0.00000 0.00000 -0.00056 -0.00056 4.78469 R6 4.79968 0.00001 0.00000 -0.00001 -0.00001 4.79966 R7 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R8 2.65925 0.00000 0.00000 -0.00004 -0.00004 2.65920 R9 5.48106 0.00001 0.00000 -0.00008 -0.00008 5.48098 R10 4.58265 0.00000 0.00000 -0.00033 -0.00033 4.58232 R11 5.20372 -0.00001 0.00000 -0.00068 -0.00068 5.20305 R12 2.61356 -0.00002 0.00000 0.00002 0.00002 2.61359 R13 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R14 5.48108 0.00001 0.00000 -0.00010 -0.00010 5.48098 R15 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R16 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R17 4.29447 0.00001 0.00000 -0.00042 -0.00042 4.29405 R18 4.79971 0.00001 0.00000 -0.00005 -0.00005 4.79966 R19 4.78529 0.00000 0.00000 -0.00060 -0.00060 4.78469 R20 5.20379 -0.00001 0.00000 -0.00074 -0.00074 5.20304 R21 4.58265 0.00000 0.00000 -0.00033 -0.00033 4.58232 R22 2.61907 -0.00001 0.00000 0.00004 0.00004 2.61911 R23 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R24 2.04883 -0.00001 0.00000 0.00000 0.00000 2.04882 R25 2.04883 -0.00001 0.00000 0.00000 0.00000 2.04882 R26 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A2 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A3 1.99820 0.00000 0.00000 -0.00004 -0.00004 1.99816 A4 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A5 2.12992 0.00000 0.00000 -0.00006 -0.00006 2.12987 A6 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A7 2.12993 0.00000 0.00000 -0.00006 -0.00006 2.12987 A8 2.05790 0.00000 0.00000 0.00003 0.00003 2.05793 A9 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A10 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A11 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A12 1.99820 0.00000 0.00000 -0.00004 -0.00004 1.99816 A13 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A14 2.09530 0.00001 0.00000 0.00001 0.00001 2.09531 A15 2.01000 -0.00001 0.00000 -0.00005 -0.00005 2.00995 A16 2.09530 0.00001 0.00000 0.00001 0.00001 2.09531 A17 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A18 2.01000 -0.00001 0.00000 -0.00005 -0.00005 2.00995 D1 -2.80289 -0.00001 0.00000 0.00005 0.00005 -2.80285 D2 0.57840 0.00000 0.00000 0.00015 0.00015 0.57854 D3 -0.11434 0.00000 0.00000 0.00010 0.00010 -0.11424 D4 -3.01624 0.00001 0.00000 0.00020 0.00020 -3.01604 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.90364 0.00000 0.00000 -0.00011 -0.00011 2.90353 D7 -2.90363 0.00000 0.00000 0.00010 0.00010 -2.90353 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 3.01624 -0.00001 0.00000 -0.00020 -0.00020 3.01604 D10 -0.57839 0.00000 0.00000 -0.00015 -0.00015 -0.57854 D11 0.11434 0.00000 0.00000 -0.00010 -0.00010 0.11424 D12 2.80290 0.00001 0.00000 -0.00005 -0.00005 2.80285 D13 2.69289 0.00001 0.00000 -0.00008 -0.00008 2.69281 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.69288 -0.00001 0.00000 0.00008 0.00008 -2.69281 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-4.183780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2725 -DE/DX = 0.0 ! ! R5 R(1,13) 2.5322 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5399 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0891 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4072 -DE/DX = 0.0 ! ! R9 R(2,11) 2.9004 -DE/DX = 0.0 ! ! R10 R(3,11) 2.425 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7537 -DE/DX = 0.0 ! ! R12 R(6,7) 1.383 -DE/DX = 0.0 ! ! R13 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R14 R(6,12) 2.9005 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R16 R(7,10) 1.084 -DE/DX = 0.0 ! ! R17 R(7,12) 2.2725 -DE/DX = 0.0 ! ! R18 R(7,14) 2.5399 -DE/DX = 0.0 ! ! R19 R(7,16) 2.5323 -DE/DX = 0.0 ! ! R20 R(9,12) 2.7537 -DE/DX = 0.0 ! ! R21 R(10,12) 2.425 -DE/DX = 0.0 ! ! R22 R(11,12) 1.386 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R24 R(11,15) 1.0842 -DE/DX = 0.0 ! ! R25 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R26 R(12,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0232 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.4882 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.6675 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.0357 -DE/DX = 0.0 ! ! A6 A(5,2,6) 117.909 -DE/DX = 0.0 ! ! A7 A(2,6,7) 122.0357 -DE/DX = 0.0 ! ! A8 A(2,6,8) 117.909 -DE/DX = 0.0 ! ! A9 A(7,6,8) 118.6675 -DE/DX = 0.0 ! ! A10 A(6,7,9) 120.0232 -DE/DX = 0.0 ! ! A11 A(6,7,10) 120.6599 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.4883 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9853 -DE/DX = 0.0 ! ! A14 A(12,11,15) 120.0519 -DE/DX = 0.0 ! ! A15 A(13,11,15) 115.1646 -DE/DX = 0.0 ! ! A16 A(11,12,14) 120.0519 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9854 -DE/DX = 0.0 ! ! A18 A(14,12,16) 115.1647 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -160.5939 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 33.1397 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -6.5514 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -172.8178 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0003 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 166.3662 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -166.3655 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 172.818 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) -33.1392 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 6.5515 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 160.5942 -DE/DX = 0.0 ! ! D13 D(13,11,12,14) 154.2911 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) 0.0 -DE/DX = 0.0 ! ! D15 D(15,11,12,14) 0.0003 -DE/DX = 0.0 ! ! D16 D(15,11,12,16) -154.2908 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|24-Mar-2011|0||#N Geom= AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||TS_SKIE_kg a08_298||0,1|C,0.4390423915,1.4377979826,0.5035300789|C,1.3357353767,0 .7053794612,-0.2529763913|H,0.0940086339,1.0686249346,1.4625824427|H,0 .3878487641,2.5181142865,0.3915353349|H,1.9032429753,1.2159266459,-1.0 297613866|C,1.3375970932,-0.7018313299,-0.2530241221|C,0.4428413914,-1 .4366715363,0.503427024|H,1.90645887,-1.2108223113,-1.0298398828|H,0.3 945093669,-2.5171121537,0.391359989|H,0.0968203644,-1.0684760614,1.462 4994763|C,-1.5646503772,0.6909309638,-0.2657061917|C,-1.5628293521,-0. 6950199394,-0.2657603384|H,-2.0848706257,1.2331193289,0.5187812327|H,- 1.434667796,-1.2377622495,-1.1955330633|H,-1.4379211634,1.2340799387,- 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Job cpu time: 0 days 0 hours 9 minutes 39.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 14:53:37 2011.