Entering Link 1 = C:\G03W\l1.exe PID= 2436. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 17-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 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=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- Allyl_Chair_Guess_1_TS_OPT_v1_kga08 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03893 0.22349 2.16414 H -1.96363 0.76613 2.19021 H -1.09322 -0.84763 2.11103 C 0.1854 0.87911 2.1977 C 1.41643 0.23906 2.16707 H 2.33499 0.792 2.19528 H 1.48438 -0.83135 2.1141 H 0.1781 1.95323 2.25091 C -1.22797 0.19864 -0.00001 H -2.14917 -0.35053 -0.00004 H -1.28912 1.2707 0.00003 C 0.00054 -0.45 -0.00002 C 1.22745 0.19864 0.00002 H 2.14952 -0.34914 0.00002 H 1.28854 1.27078 0.00006 H 0.00012 -1.52546 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0738 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1725 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4992 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4172 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4935 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3791 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3599 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.4106 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3878 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0755 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.7001 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.6753 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.575 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.5256 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.49 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0725 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6788 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.1757 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.3621 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.4035 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.5294 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.6109 calculate D2E/DX2 analytically ! ! R26 R(7,13) 2.3656 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0725 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0738 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3878 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.0755 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.0725 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5365 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3653 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.0982 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.3019 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 117.811 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 117.8871 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 121.4223 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 121.1259 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 117.4519 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.5365 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 121.3653 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 121.0982 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 124.3019 calculate D2E/DX2 analytically ! ! A14 A(9,12,16) 117.811 calculate D2E/DX2 analytically ! ! A15 A(13,12,16) 117.8871 calculate D2E/DX2 analytically ! ! A16 A(12,13,14) 121.4223 calculate D2E/DX2 analytically ! ! A17 A(12,13,15) 121.1259 calculate D2E/DX2 analytically ! ! A18 A(14,13,15) 117.4519 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) -179.9999 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,16) 0.0 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,16) -180.0 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,14) -179.9999 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D15 D(16,12,13,14) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(16,12,13,15) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038931 0.223488 2.164143 2 1 0 -1.963628 0.766132 2.190214 3 1 0 -1.093223 -0.847629 2.111029 4 6 0 0.185403 0.879112 2.197703 5 6 0 1.416431 0.239061 2.167075 6 1 0 2.334988 0.792005 2.195279 7 1 0 1.484378 -0.831352 2.114101 8 1 0 0.178102 1.953226 2.250912 9 6 0 -1.227967 0.198638 -0.000011 10 1 0 -2.149172 -0.350535 -0.000043 11 1 0 -1.289117 1.270701 0.000026 12 6 0 0.000540 -0.450002 -0.000016 13 6 0 1.227446 0.198640 0.000025 14 1 0 2.149524 -0.349137 0.000017 15 1 0 1.288538 1.270775 0.000064 16 1 0 0.000116 -1.525458 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072478 0.000000 3 H 1.073806 1.835239 0.000000 4 C 1.389231 2.152012 2.150356 0.000000 5 C 2.455413 3.420985 2.735398 1.387816 0.000000 6 H 3.421623 4.298697 3.801069 2.151350 1.072515 7 H 2.735375 3.800855 2.577655 2.149422 1.073875 8 H 2.116765 2.449466 3.079062 1.075456 2.116329 9 C 2.172536 2.379145 2.359940 2.700112 3.419172 10 H 2.499168 2.465481 2.412209 3.434000 4.213970 11 H 2.417158 2.346589 2.997003 2.675319 3.616680 12 C 2.493526 3.183402 2.410588 2.575011 2.678775 13 C 3.133766 3.911768 3.307041 2.525606 2.175651 14 H 3.895842 4.791536 3.901317 3.193147 2.362105 15 H 3.346216 3.953228 3.823166 2.489965 2.403482 16 H 2.970215 3.728934 2.472147 3.262885 3.133037 6 7 8 9 10 6 H 0.000000 7 H 1.834507 0.000000 8 H 2.450242 3.078790 0.000000 9 C 4.226822 3.589870 3.181551 0.000000 10 H 5.121770 4.231250 3.973703 1.072478 0.000000 11 H 4.264085 4.071881 2.772194 1.073806 1.835239 12 C 3.436793 2.610880 3.297531 1.389231 2.152012 13 C 2.529402 2.365633 3.040755 2.455413 3.420985 14 H 2.481084 2.268105 3.775435 3.421623 4.298697 15 H 2.478557 2.987716 2.600985 2.735375 3.800855 16 H 3.954964 2.674784 4.147260 2.116765 2.449466 11 12 13 14 15 11 H 0.000000 12 C 2.150356 0.000000 13 C 2.735398 1.387816 0.000000 14 H 3.801069 2.151350 1.072515 0.000000 15 H 2.577655 2.149422 1.073875 1.834506 0.000000 16 H 3.079062 1.075456 2.116329 2.450242 3.078790 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 0.375119 1.490367 -0.283012 2 1 0 1.057181 2.140726 0.228879 3 1 0 0.600873 1.236782 -1.301731 4 6 0 -0.759314 0.992759 0.345806 5 6 0 -1.681194 0.148736 -0.257350 6 1 0 -2.542583 -0.208441 0.272481 7 1 0 -1.557800 -0.171662 -1.274860 8 1 0 -0.934055 1.280895 1.367103 9 6 0 1.683886 -0.154071 0.267321 10 1 0 2.532020 0.228091 -0.266373 11 1 0 1.582638 0.120342 1.300523 12 6 0 0.749101 -0.973982 -0.352264 13 6 0 -0.368721 -1.501560 0.278742 14 1 0 -1.061681 -2.130648 -0.245035 15 1 0 -0.572169 -1.294214 1.312581 16 1 0 0.902304 -1.215367 -1.389022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6452937 3.9932647 2.5177357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3595769525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.567280444 A.U. after 14 cycles Convg = 0.2089D-08 -V/T = 2.0015 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 47 vectors were produced by pass 4. 4 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.53D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 66.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17757 -11.17638 -11.16482 -11.16368 -11.15407 Alpha occ. eigenvalues -- -11.15245 -1.10262 -1.02566 -0.95585 -0.87065 Alpha occ. eigenvalues -- -0.76318 -0.75692 -0.65455 -0.63869 -0.61741 Alpha occ. eigenvalues -- -0.58122 -0.54105 -0.51812 -0.50162 -0.49968 Alpha occ. eigenvalues -- -0.48565 -0.29359 -0.27618 Alpha virt. eigenvalues -- 0.13718 0.19290 0.26779 0.27643 0.28137 Alpha virt. eigenvalues -- 0.29343 0.33326 0.34163 0.36699 0.37435 Alpha virt. eigenvalues -- 0.38402 0.39179 0.42627 0.52823 0.55634 Alpha virt. eigenvalues -- 0.57652 0.60980 0.88962 0.89036 0.92244 Alpha virt. eigenvalues -- 0.94697 0.96234 1.00254 1.03940 1.05202 Alpha virt. eigenvalues -- 1.06185 1.08900 1.13585 1.14970 1.19419 Alpha virt. eigenvalues -- 1.22199 1.29413 1.30753 1.32318 1.34770 Alpha virt. eigenvalues -- 1.35945 1.37171 1.41892 1.42540 1.42896 Alpha virt. eigenvalues -- 1.48807 1.56359 1.61049 1.64396 1.72735 Alpha virt. eigenvalues -- 1.79134 1.84784 2.15875 2.17762 2.26748 Alpha virt. eigenvalues -- 2.78423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.393915 0.392850 0.402991 0.462740 -0.094724 0.002358 2 H 0.392850 0.454979 -0.020163 -0.046043 0.002376 -0.000044 3 H 0.402991 -0.020163 0.464258 -0.050944 0.001865 0.000009 4 C 0.462740 -0.046043 -0.050944 5.354702 0.456615 -0.046275 5 C -0.094724 0.002376 0.001865 0.456615 5.347376 0.390788 6 H 0.002358 -0.000044 0.000009 -0.046275 0.390788 0.452657 7 H 0.001939 0.000003 0.001339 -0.049868 0.398911 -0.020641 8 H -0.037987 -0.001326 0.001847 0.405270 -0.039233 -0.001295 9 C 0.044180 -0.007615 -0.018851 -0.046890 -0.009580 0.000017 10 H -0.005733 -0.000785 -0.000373 0.001011 0.000025 0.000000 11 H -0.013412 -0.000999 0.001117 -0.002648 0.000278 0.000001 12 C -0.081110 0.000664 -0.008583 -0.104402 -0.048916 0.001033 13 C -0.025002 0.000244 0.000835 -0.075693 0.041670 -0.004451 14 H 0.000265 0.000000 -0.000012 0.000634 -0.008833 -0.000732 15 H 0.000798 -0.000007 0.000019 -0.006138 -0.015473 -0.000369 16 H 0.000228 -0.000005 0.000657 0.001024 0.000412 -0.000004 7 8 9 10 11 12 1 C 0.001939 -0.037987 0.044180 -0.005733 -0.013412 -0.081110 2 H 0.000003 -0.001326 -0.007615 -0.000785 -0.000999 0.000664 3 H 0.001339 0.001847 -0.018851 -0.000373 0.001117 -0.008583 4 C -0.049868 0.405270 -0.046890 0.001011 -0.002648 -0.104402 5 C 0.398911 -0.039233 -0.009580 0.000025 0.000278 -0.048916 6 H -0.020641 -0.001295 0.000017 0.000000 0.000001 0.001033 7 H 0.456491 0.001821 0.000293 -0.000001 0.000011 -0.003974 8 H 0.001821 0.453695 0.000381 -0.000004 0.000574 0.000884 9 C 0.000293 0.000381 5.346492 0.390811 0.397261 0.454606 10 H -0.000001 -0.000004 0.390811 0.453140 -0.020319 -0.046791 11 H 0.000011 0.000574 0.397261 -0.020319 0.452688 -0.049514 12 C -0.003974 0.000884 0.454606 -0.046791 -0.049514 5.369943 13 C -0.016260 0.000541 -0.094319 0.002366 0.001837 0.465794 14 H -0.001307 -0.000012 0.002388 -0.000045 0.000002 -0.046837 15 H 0.001119 0.000527 0.001685 0.000008 0.001362 -0.051008 16 H 0.000709 0.000003 -0.039698 -0.001239 0.001822 0.404827 13 14 15 16 1 C -0.025002 0.000265 0.000798 0.000228 2 H 0.000244 0.000000 -0.000007 -0.000005 3 H 0.000835 -0.000012 0.000019 0.000657 4 C -0.075693 0.000634 -0.006138 0.001024 5 C 0.041670 -0.008833 -0.015473 0.000412 6 H -0.004451 -0.000732 -0.000369 -0.000004 7 H -0.016260 -0.001307 0.001119 0.000709 8 H 0.000541 -0.000012 0.000527 0.000003 9 C -0.094319 0.002388 0.001685 -0.039698 10 H 0.002366 -0.000045 0.000008 -0.001239 11 H 0.001837 0.000002 0.001362 0.001822 12 C 0.465794 -0.046837 -0.051008 0.404827 13 C 5.387335 0.393741 0.401779 -0.038001 14 H 0.393741 0.457274 -0.020174 -0.001328 15 H 0.401779 -0.020174 0.461034 0.001856 16 H -0.038001 -0.001328 0.001856 0.453964 Mulliken atomic charges: 1 1 C -0.444295 2 H 0.225872 3 H 0.223990 4 C -0.253094 5 C -0.423555 6 H 0.226951 7 H 0.229414 8 H 0.214313 9 C -0.421162 10 H 0.227928 11 H 0.229940 12 C -0.256616 13 C -0.442416 14 H 0.224977 15 H 0.222981 16 H 0.214772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005567 2 H 0.000000 3 H 0.000000 4 C -0.038781 5 C 0.032810 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.036706 10 H 0.000000 11 H 0.000000 12 C -0.041844 13 C 0.005543 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.067904 2 H 0.061746 3 H 0.027012 4 C -0.165984 5 C 0.048170 6 H 0.045114 7 H 0.026555 8 H 0.024490 9 C 0.041769 10 H 0.046200 11 H 0.026827 12 C -0.154645 13 C -0.073988 14 H 0.062511 15 H 0.026744 16 H 0.025384 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020854 2 H 0.000000 3 H 0.000000 4 C -0.141494 5 C 0.119839 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.114795 10 H 0.000000 11 H 0.000000 12 C -0.129261 13 C 0.015267 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 563.7629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0332 Y= 0.0049 Z= 0.0191 Tot= 0.0386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8545 YY= -44.0021 ZZ= -36.4949 XY= 5.3538 XZ= -1.1973 YZ= 2.2579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5960 YY= -4.5516 ZZ= 2.9556 XY= 5.3538 XZ= -1.1973 YZ= 2.2579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0423 YYY= 0.3573 ZZZ= 0.1521 XYY= -0.0999 XXY= 0.1029 XXZ= 0.2037 XZZ= 0.1565 YZZ= -0.1986 YYZ= 0.3176 XYZ= -0.2079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.6449 YYYY= -345.4346 ZZZZ= -91.2696 XXXY= 22.3482 XXXZ= -9.1561 YYYX= 22.0728 YYYZ= 11.5912 ZZZX= -2.4154 ZZZY= 4.7947 XXYY= -118.1645 XXZZ= -74.4296 YYZZ= -69.1160 XXYZ= 3.4162 YYXZ= -0.6318 ZZXY= 2.5591 N-N= 2.323595769525D+02 E-N=-1.002939424214D+03 KE= 2.312288693849D+02 Exact polarizability: 79.948 2.346 68.338 2.723 -2.287 52.658 Approx polarizability: 78.435 5.695 64.849 1.045 -0.141 48.719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012041999 0.012670774 -0.028802971 2 1 0.000333123 -0.000956855 0.013470331 3 1 -0.001745248 0.002832739 0.019644772 4 6 -0.004570540 -0.003564711 0.073703468 5 6 -0.025941059 0.008831884 -0.036004864 6 1 -0.000374092 -0.000581406 0.006372207 7 1 0.000929415 0.002070103 0.017997154 8 1 0.000299897 0.000299635 -0.000749702 9 6 0.026491913 -0.008320642 0.037592012 10 1 0.000348657 0.000415816 -0.007464269 11 1 -0.000671794 -0.002395591 -0.015280645 12 6 0.005267660 0.002725049 -0.078720093 13 6 -0.012788714 -0.010992664 0.028048175 14 1 -0.000524588 0.000454020 -0.013993374 15 1 0.001126932 -0.003164047 -0.016565863 16 1 -0.000223560 -0.000324103 0.000753662 ------------------------------------------------------------------- Cartesian Forces: Max 0.078720093 RMS 0.020343073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025319553 RMS 0.008829757 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04815 0.00796 0.01239 0.01422 0.01522 Eigenvalues --- 0.01785 0.01982 0.02168 0.02197 0.02324 Eigenvalues --- 0.02381 0.02794 0.02955 0.03653 0.04016 Eigenvalues --- 0.04167 0.07134 0.10026 0.10689 0.10773 Eigenvalues --- 0.11939 0.12292 0.12397 0.12470 0.15167 Eigenvalues --- 0.15425 0.17129 0.17704 0.27532 0.36372 Eigenvalues --- 0.36539 0.37409 0.38338 0.38462 0.38951 Eigenvalues --- 0.39092 0.39595 0.40112 0.40150 0.45915 Eigenvalues --- 0.46696 0.494621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00207 -0.00632 -0.14003 0.36717 0.20090 R6 R7 R8 R9 R10 1 0.09532 0.11480 0.12868 0.09405 -0.03392 R11 R12 R13 R14 R15 1 0.13257 -0.00062 0.13208 -0.01448 -0.00087 R16 R17 R18 R19 R20 1 -0.11478 0.03448 0.00919 0.00682 -0.13123 R21 R22 R23 R24 R25 1 -0.36441 -0.12623 -0.09905 -0.21089 0.01845 R26 R27 R28 R29 R30 1 -0.08078 -0.00835 -0.00744 -0.13408 0.13834 R31 R32 R33 A1 A2 1 0.00061 0.00187 0.00640 -0.03887 0.00830 A3 A4 A5 A6 A7 1 0.03057 -0.01331 0.03078 -0.01747 0.00137 A8 A9 A10 A11 A12 1 -0.02701 0.02564 -0.02427 -0.00292 0.02719 A13 A14 A15 A16 A17 1 0.01224 0.01805 -0.03029 -0.00602 -0.03096 A18 D1 D2 D3 D4 1 0.03698 0.23579 0.20984 -0.08882 -0.11477 D5 D6 D7 D8 D9 1 0.16987 -0.12890 0.19583 -0.10293 0.17485 D10 D11 D12 D13 D14 1 0.19953 -0.12660 -0.10193 0.23629 -0.08510 D15 D16 1 0.21160 -0.10979 RFO step: Lambda0=3.323787484D-06 Lambda=-4.37883726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02831867 RMS(Int)= 0.00095832 Iteration 2 RMS(Cart)= 0.00080986 RMS(Int)= 0.00069289 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00069289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02669 -0.00475 0.00000 -0.00283 -0.00260 2.02409 R2 2.02920 -0.00447 0.00000 -0.00315 -0.00307 2.02613 R3 2.62527 -0.02080 0.00000 -0.01175 -0.01220 2.61306 R4 4.10550 -0.00111 0.00000 -0.04115 -0.04096 4.06454 R5 4.72274 0.00445 0.00000 0.00311 0.00249 4.72523 R6 4.56777 0.00015 0.00000 -0.00418 -0.00452 4.56325 R7 4.71208 0.00945 0.00000 0.05595 0.05611 4.76819 R8 4.49593 0.01051 0.00000 0.04561 0.04510 4.54103 R9 4.45964 -0.00065 0.00000 -0.00337 -0.00376 4.45588 R10 4.55535 0.00706 0.00000 0.06381 0.06441 4.61976 R11 2.62259 -0.02209 0.00000 -0.01115 -0.01152 2.61107 R12 2.03232 0.00026 0.00000 -0.00026 -0.00026 2.03206 R13 5.10247 -0.00383 0.00000 -0.00858 -0.00844 5.09404 R14 5.05562 -0.00140 0.00000 0.00532 0.00601 5.06164 R15 4.86607 0.02532 0.00000 0.10789 0.10816 4.97422 R16 4.77270 0.00835 0.00000 0.04878 0.04903 4.82173 R17 4.70535 0.00494 0.00000 0.05139 0.05191 4.75726 R18 2.02676 -0.00225 0.00000 0.00001 0.00033 2.02709 R19 2.02933 -0.00370 0.00000 -0.00271 -0.00266 2.02667 R20 5.06215 -0.00316 0.00000 -0.00494 -0.00493 5.05722 R21 4.11138 -0.00074 0.00000 -0.04355 -0.04338 4.06801 R22 4.46373 0.01148 0.00000 0.04928 0.04875 4.51248 R23 4.54192 -0.00170 0.00000 -0.01249 -0.01280 4.52912 R24 4.77988 0.00347 0.00000 -0.00554 -0.00613 4.77374 R25 4.93385 -0.00048 0.00000 0.01454 0.01539 4.94923 R26 4.47040 0.00219 0.00000 0.00653 0.00611 4.47651 R27 2.02669 -0.00273 0.00000 -0.00038 -0.00006 2.02663 R28 2.02920 -0.00217 0.00000 -0.00177 -0.00175 2.02745 R29 2.62527 -0.02287 0.00000 -0.01286 -0.01315 2.61212 R30 2.62259 -0.02160 0.00000 -0.01110 -0.01150 2.61109 R31 2.03232 0.00032 0.00000 -0.00010 -0.00010 2.03222 R32 2.02676 -0.00521 0.00000 -0.00307 -0.00284 2.02392 R33 2.02933 -0.00327 0.00000 -0.00246 -0.00242 2.02691 A1 2.05140 0.00019 0.00000 0.00251 0.00151 2.05291 A2 2.11822 0.00223 0.00000 0.00732 0.00620 2.12442 A3 2.11356 -0.00242 0.00000 -0.00983 -0.01140 2.10217 A4 2.16948 -0.00590 0.00000 -0.01864 -0.01956 2.14992 A5 2.05619 0.00325 0.00000 0.00979 0.00974 2.06593 A6 2.05752 0.00264 0.00000 0.00886 0.00880 2.06632 A7 2.11922 -0.00072 0.00000 0.00359 0.00240 2.12161 A8 2.11404 0.00159 0.00000 -0.00460 -0.00656 2.10749 A9 2.04992 -0.00087 0.00000 0.00100 -0.00013 2.04979 A10 2.05140 -0.00108 0.00000 -0.00001 -0.00117 2.05023 A11 2.11822 -0.00099 0.00000 0.00355 0.00237 2.12060 A12 2.11356 0.00207 0.00000 -0.00354 -0.00535 2.10821 A13 2.16948 -0.00476 0.00000 -0.01729 -0.01824 2.15124 A14 2.05619 0.00215 0.00000 0.00853 0.00849 2.06468 A15 2.05752 0.00261 0.00000 0.00875 0.00872 2.06624 A16 2.11922 0.00168 0.00000 0.00653 0.00536 2.12457 A17 2.11404 -0.00182 0.00000 -0.00908 -0.01063 2.10342 A18 2.04992 0.00014 0.00000 0.00255 0.00147 2.05140 D1 -3.14159 0.00186 0.00000 -0.00566 -0.00632 3.13527 D2 0.00000 -0.00870 0.00000 -0.05568 -0.05571 -0.05571 D3 0.00000 0.01731 0.00000 0.08859 0.08807 0.08808 D4 -3.14159 0.00674 0.00000 0.03857 0.03869 -3.10291 D5 -3.14159 -0.00233 0.00000 0.00161 0.00232 -3.13927 D6 0.00000 -0.01941 0.00000 -0.10030 -0.09963 -0.09963 D7 0.00000 0.00825 0.00000 0.05166 0.05172 0.05172 D8 -3.14159 -0.00883 0.00000 -0.05025 -0.05023 3.09137 D9 -3.14159 0.00221 0.00000 -0.00043 -0.00116 3.14043 D10 0.00000 -0.00845 0.00000 -0.05071 -0.05080 -0.05080 D11 0.00000 0.01948 0.00000 0.09970 0.09906 0.09906 D12 -3.14159 0.00882 0.00000 0.04941 0.04943 -3.09216 D13 -3.14159 -0.00234 0.00000 0.00569 0.00638 -3.13521 D14 0.00000 -0.01727 0.00000 -0.08999 -0.08945 -0.08945 D15 0.00000 0.00833 0.00000 0.05601 0.05605 0.05606 D16 -3.14159 -0.00660 0.00000 -0.03967 -0.03978 3.10181 Item Value Threshold Converged? Maximum Force 0.025320 0.000450 NO RMS Force 0.008830 0.000300 NO Maximum Displacement 0.074091 0.001800 NO RMS Displacement 0.028703 0.001200 NO Predicted change in Energy=-1.574769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036447 0.235317 2.161240 2 1 0 -1.967216 0.761533 2.224658 3 1 0 -1.071783 -0.835975 2.135616 4 6 0 0.177288 0.895101 2.221183 5 6 0 1.395069 0.246212 2.149758 6 1 0 2.321714 0.784129 2.201090 7 1 0 1.445552 -0.824953 2.134121 8 1 0 0.172775 1.968690 2.282012 9 6 0 -1.206750 0.191472 0.017580 10 1 0 -2.134994 -0.345010 -0.008746 11 1 0 -1.253334 1.262899 -0.013189 12 6 0 0.008646 -0.465498 -0.025826 13 6 0 1.225216 0.188880 0.004538 14 1 0 2.152953 -0.344698 -0.036223 15 1 0 1.268032 1.260381 -0.018083 16 1 0 0.006707 -1.540815 -0.039261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071100 0.000000 3 H 1.072180 1.833510 0.000000 4 C 1.382773 2.148662 2.136380 0.000000 5 C 2.431567 3.402370 2.693823 1.381719 0.000000 6 H 3.402944 4.289054 3.760963 2.147389 1.072689 7 H 2.699116 3.764588 2.517360 2.138845 1.072467 8 H 2.116928 2.457657 3.071889 1.075321 2.116229 9 C 2.150860 2.403012 2.357952 2.695648 3.364318 10 H 2.500484 2.498135 2.443307 3.443415 4.179716 11 H 2.414768 2.401865 3.009251 2.678502 3.567356 12 C 2.523215 3.236404 2.444670 2.632246 2.676166 13 C 3.125482 3.930456 3.296669 2.551552 2.152698 14 H 3.916316 4.828159 3.918821 3.245957 2.387902 15 H 3.333291 3.968069 3.808919 2.517433 2.396709 16 H 3.014136 3.784508 2.527850 3.327520 3.148462 6 7 8 9 10 6 H 0.000000 7 H 1.833381 0.000000 8 H 2.455132 3.073479 0.000000 9 C 4.191540 3.542255 3.192059 0.000000 10 H 5.101036 4.200302 3.990811 1.072448 0.000000 11 H 4.232401 4.031631 2.792826 1.072880 1.833771 12 C 3.445432 2.619022 3.358322 1.382274 2.147092 13 C 2.526157 2.368867 3.076076 2.432002 3.402385 14 H 2.511633 2.332692 3.827151 3.402643 4.288035 15 H 2.502357 3.002018 2.644188 2.695994 3.762706 16 H 3.972881 2.703021 4.210998 2.115780 2.453113 11 12 13 14 15 11 H 0.000000 12 C 2.140119 0.000000 13 C 2.701303 1.381729 0.000000 14 H 3.766655 2.147732 1.071011 0.000000 15 H 2.521373 2.136533 1.072594 1.832946 0.000000 16 H 3.073954 1.075403 2.116253 2.457046 3.072147 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 -0.252260 -1.512153 -0.283478 2 1 0 -0.859992 -2.249346 0.200736 3 1 0 -0.475395 -1.277234 -1.305532 4 6 0 0.850952 -0.956873 0.338333 5 6 0 1.659577 -0.009865 -0.260375 6 1 0 2.510885 0.402287 0.245655 7 1 0 1.510025 0.270271 -1.284750 8 1 0 1.063897 -1.243453 1.352651 9 6 0 -1.662619 0.014609 0.269770 10 1 0 -2.500147 -0.417763 -0.241840 11 1 0 -1.537416 -0.228076 1.307316 12 6 0 -0.840650 0.940741 -0.344499 13 6 0 0.246380 1.521342 0.280354 14 1 0 0.863895 2.241158 -0.217243 15 1 0 0.446895 1.327480 1.316052 16 1 0 -1.030922 1.187877 -1.373679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6328911 4.0275070 2.5239114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7384427686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.582968743 A.U. after 15 cycles Convg = 0.2695D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006434955 0.009283330 -0.025852246 2 1 -0.000402094 -0.000539740 0.011289009 3 1 -0.002641554 0.001721181 0.017380936 4 6 -0.004063984 -0.000899884 0.061417283 5 6 -0.017830447 0.006404143 -0.031150164 6 1 -0.000319868 -0.000727438 0.004991926 7 1 0.001785442 0.001452231 0.015356368 8 1 0.000221664 0.000219031 -0.000890576 9 6 0.018209296 -0.005717711 0.032210291 10 1 0.000174576 0.000519491 -0.005947000 11 1 -0.001392465 -0.001945140 -0.012935102 12 6 0.004539458 0.000228158 -0.065750027 13 6 -0.006939695 -0.007667323 0.025429037 14 1 0.000342400 0.000086361 -0.011723796 15 1 0.002043114 -0.002199664 -0.014703938 16 1 -0.000160799 -0.000217027 0.000878000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065750027 RMS 0.016890281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019699141 RMS 0.006576791 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04811 0.00847 0.01239 0.01421 0.01523 Eigenvalues --- 0.01730 0.01981 0.02172 0.02210 0.02321 Eigenvalues --- 0.02377 0.02794 0.02985 0.03645 0.04016 Eigenvalues --- 0.04160 0.07191 0.10005 0.10666 0.10752 Eigenvalues --- 0.11922 0.12267 0.12372 0.12442 0.15157 Eigenvalues --- 0.15415 0.17121 0.17703 0.27524 0.36368 Eigenvalues --- 0.36527 0.37400 0.38321 0.38451 0.38943 Eigenvalues --- 0.39092 0.39588 0.40110 0.40148 0.45912 Eigenvalues --- 0.46662 0.495881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00186 -0.00639 -0.13977 0.36673 0.20107 R6 R7 R8 R9 R10 1 0.09556 0.11472 0.12826 0.09440 -0.03401 R11 R12 R13 R14 R15 1 0.13320 -0.00062 0.13491 -0.01539 -0.00081 R16 R17 R18 R19 R20 1 -0.11445 0.03454 0.00916 0.00675 -0.13442 R21 R22 R23 R24 R25 1 -0.36402 -0.12571 -0.09921 -0.21090 0.01982 R26 R27 R28 R29 R30 1 -0.08114 -0.00839 -0.00732 -0.13468 0.13823 R31 R32 R33 A1 A2 1 0.00061 0.00165 0.00644 -0.03044 0.01662 A3 A4 A5 A6 A7 1 0.03933 -0.01253 0.02986 -0.01838 -0.00658 A8 A9 A10 A11 A12 1 -0.03631 0.01768 -0.01630 0.00503 0.03630 A13 A14 A15 A16 A17 1 0.01161 0.01887 -0.02947 -0.01449 -0.03951 A18 D1 D2 D3 D4 1 0.02841 0.23533 0.20927 -0.08866 -0.11471 D5 D6 D7 D8 D9 1 0.17027 -0.12745 0.19504 -0.10267 0.17537 D10 D11 D12 D13 D14 1 0.19878 -0.12520 -0.10180 0.23569 -0.08499 D15 D16 1 0.21097 -0.10972 RFO step: Lambda0=1.263381905D-06 Lambda=-3.43039953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02563027 RMS(Int)= 0.00089194 Iteration 2 RMS(Cart)= 0.00072149 RMS(Int)= 0.00066901 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00066901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02409 -0.00287 0.00000 -0.00108 -0.00092 2.02317 R2 2.02613 -0.00282 0.00000 -0.00170 -0.00162 2.02451 R3 2.61306 -0.01268 0.00000 -0.00539 -0.00574 2.60733 R4 4.06454 -0.00238 0.00000 -0.04611 -0.04596 4.01857 R5 4.72523 0.00260 0.00000 -0.00393 -0.00440 4.72083 R6 4.56325 -0.00031 0.00000 -0.00673 -0.00703 4.55622 R7 4.76819 0.00827 0.00000 0.05359 0.05368 4.82186 R8 4.54103 0.00812 0.00000 0.04074 0.04041 4.58145 R9 4.45588 -0.00077 0.00000 -0.00363 -0.00400 4.45189 R10 4.61976 0.00755 0.00000 0.07422 0.07471 4.69447 R11 2.61107 -0.01349 0.00000 -0.00519 -0.00549 2.60558 R12 2.03206 0.00017 0.00000 -0.00032 -0.00032 2.03175 R13 5.09404 -0.00250 0.00000 -0.00969 -0.00967 5.08437 R14 5.06164 -0.00016 0.00000 0.01147 0.01214 5.07377 R15 4.97422 0.01970 0.00000 0.09942 0.09958 5.07380 R16 4.82173 0.00739 0.00000 0.04636 0.04653 4.86827 R17 4.75726 0.00564 0.00000 0.06011 0.06054 4.81780 R18 2.02709 -0.00130 0.00000 0.00059 0.00083 2.02792 R19 2.02667 -0.00231 0.00000 -0.00149 -0.00146 2.02521 R20 5.05722 -0.00198 0.00000 -0.00542 -0.00553 5.05169 R21 4.06801 -0.00216 0.00000 -0.04767 -0.04754 4.02047 R22 4.51248 0.00890 0.00000 0.04463 0.04427 4.55675 R23 4.52912 -0.00174 0.00000 -0.01299 -0.01327 4.51585 R24 4.77374 0.00169 0.00000 -0.01227 -0.01271 4.76103 R25 4.94923 0.00086 0.00000 0.02294 0.02375 4.97298 R26 4.47651 0.00141 0.00000 0.00472 0.00434 4.48085 R27 2.02663 -0.00161 0.00000 0.00041 0.00066 2.02729 R28 2.02745 -0.00134 0.00000 -0.00102 -0.00101 2.02644 R29 2.61212 -0.01399 0.00000 -0.00617 -0.00639 2.60572 R30 2.61109 -0.01319 0.00000 -0.00494 -0.00525 2.60584 R31 2.03222 0.00021 0.00000 -0.00022 -0.00022 2.03200 R32 2.02392 -0.00316 0.00000 -0.00119 -0.00102 2.02290 R33 2.02691 -0.00206 0.00000 -0.00139 -0.00134 2.02557 A1 2.05291 -0.00012 0.00000 -0.00012 -0.00126 2.05165 A2 2.12442 0.00135 0.00000 0.00186 0.00063 2.12505 A3 2.10217 -0.00228 0.00000 -0.00933 -0.01092 2.09125 A4 2.14992 -0.00464 0.00000 -0.01564 -0.01648 2.13343 A5 2.06593 0.00235 0.00000 0.00686 0.00676 2.07269 A6 2.06632 0.00194 0.00000 0.00669 0.00658 2.07290 A7 2.12161 -0.00065 0.00000 -0.00005 -0.00127 2.12034 A8 2.10749 0.00031 0.00000 -0.00710 -0.00896 2.09852 A9 2.04979 -0.00090 0.00000 -0.00135 -0.00250 2.04729 A10 2.05023 -0.00108 0.00000 -0.00200 -0.00319 2.04704 A11 2.12060 -0.00083 0.00000 0.00009 -0.00115 2.11945 A12 2.10821 0.00068 0.00000 -0.00638 -0.00813 2.10008 A13 2.15124 -0.00391 0.00000 -0.01480 -0.01565 2.13558 A14 2.06468 0.00163 0.00000 0.00650 0.00639 2.07108 A15 2.06624 0.00192 0.00000 0.00619 0.00610 2.07233 A16 2.12457 0.00098 0.00000 0.00131 0.00003 2.12461 A17 2.10342 -0.00185 0.00000 -0.00884 -0.01040 2.09302 A18 2.05140 -0.00016 0.00000 -0.00022 -0.00142 2.04998 D1 3.13527 0.00064 0.00000 -0.00737 -0.00777 3.12750 D2 -0.05571 -0.00766 0.00000 -0.05764 -0.05754 -0.11325 D3 0.08808 0.01402 0.00000 0.08954 0.08909 0.17717 D4 -3.10291 0.00572 0.00000 0.03927 0.03932 -3.06359 D5 -3.13927 -0.00106 0.00000 0.00207 0.00254 -3.13673 D6 -0.09963 -0.01578 0.00000 -0.09875 -0.09807 -0.19770 D7 0.05172 0.00723 0.00000 0.05235 0.05232 0.10404 D8 3.09137 -0.00748 0.00000 -0.04847 -0.04830 3.04307 D9 3.14043 0.00100 0.00000 -0.00164 -0.00214 3.13829 D10 -0.05080 -0.00738 0.00000 -0.05212 -0.05211 -0.10291 D11 0.09906 0.01586 0.00000 0.09840 0.09777 0.19683 D12 -3.09216 0.00748 0.00000 0.04793 0.04780 -3.04437 D13 -3.13521 -0.00100 0.00000 0.00703 0.00746 -3.12775 D14 -0.08945 -0.01404 0.00000 -0.09073 -0.09025 -0.17970 D15 0.05606 0.00740 0.00000 0.05754 0.05745 0.11351 D16 3.10181 -0.00565 0.00000 -0.04021 -0.04025 3.06156 Item Value Threshold Converged? Maximum Force 0.019699 0.000450 NO RMS Force 0.006577 0.000300 NO Maximum Displacement 0.072018 0.001800 NO RMS Displacement 0.025933 0.001200 NO Predicted change in Energy=-1.245372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038160 0.245651 2.156830 2 1 0 -1.971593 0.760146 2.257870 3 1 0 -1.059759 -0.825448 2.160767 4 6 0 0.169146 0.907876 2.243712 5 6 0 1.377136 0.252699 2.131350 6 1 0 2.309316 0.779190 2.205231 7 1 0 1.414348 -0.818133 2.152930 8 1 0 0.166814 1.980879 2.311633 9 6 0 -1.189014 0.184919 0.036521 10 1 0 -2.122122 -0.341818 -0.015885 11 1 0 -1.224371 1.254923 -0.024875 12 6 0 0.016907 -0.477993 -0.050869 13 6 0 1.227090 0.180203 0.010345 14 1 0 2.157354 -0.343136 -0.071094 15 1 0 1.256501 1.250654 -0.036628 16 1 0 0.013834 -1.552948 -0.077371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070613 0.000000 3 H 1.071324 1.831660 0.000000 4 C 1.379738 2.145877 2.126381 0.000000 5 C 2.415441 3.389321 2.664906 1.378812 0.000000 6 H 3.390073 4.281275 3.731957 2.144381 1.073130 7 H 2.673284 3.737188 2.474130 2.130229 1.071696 8 H 2.118241 2.462898 3.066384 1.075154 2.117543 9 C 2.126537 2.424398 2.355838 2.690532 3.313312 10 H 2.498156 2.531194 2.469884 3.452162 4.148359 11 H 2.411046 2.452360 3.021932 2.684924 3.524429 12 C 2.551620 3.288981 2.484204 2.684942 2.673240 13 C 3.121384 3.952123 3.296259 2.576176 2.127541 14 H 3.939749 4.867187 3.945078 3.297928 2.411331 15 H 3.329678 3.990728 3.808386 2.549469 2.389685 16 H 3.055046 3.840010 2.586720 3.386325 3.161867 6 7 8 9 10 6 H 0.000000 7 H 1.831705 0.000000 8 H 2.458799 3.068549 0.000000 9 C 4.158699 3.501828 3.199981 0.000000 10 H 5.082092 4.175794 4.006431 1.072795 0.000000 11 H 4.205548 4.000404 2.814548 1.072347 1.831835 12 C 3.453351 2.631590 3.413201 1.378890 2.143646 13 C 2.519429 2.371162 3.108463 2.416251 3.389752 14 H 2.542511 2.392480 3.878232 3.389484 4.279833 15 H 2.521236 3.016448 2.689791 2.668649 3.735170 16 H 3.989784 2.734161 4.268334 2.116600 2.456202 11 12 13 14 15 11 H 0.000000 12 C 2.131771 0.000000 13 C 2.676924 1.378953 0.000000 14 H 3.740587 2.144786 1.070471 0.000000 15 H 2.480903 2.127208 1.071884 1.831090 0.000000 16 H 3.069209 1.075286 2.117427 2.461373 3.066931 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 -0.108615 -1.527835 -0.282169 2 1 0 -0.616965 -2.349438 0.179091 3 1 0 -0.332904 -1.319763 -1.308879 4 6 0 0.954351 -0.895791 0.329631 5 6 0 1.626471 0.152475 -0.262414 6 1 0 2.454685 0.632573 0.222535 7 1 0 1.456506 0.388776 -1.293823 8 1 0 1.209111 -1.170584 1.337372 9 6 0 -1.629693 -0.148620 0.271227 10 1 0 -2.444451 -0.644199 -0.220158 11 1 0 -1.484831 -0.355858 1.313338 12 6 0 -0.944112 0.882532 -0.335437 13 6 0 0.103201 1.535207 0.279921 14 1 0 0.620449 2.342898 -0.195471 15 1 0 0.304612 1.362498 1.318449 16 1 0 -1.175829 1.125290 -1.357011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6253740 4.0496892 2.5252557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9287241426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.595279087 A.U. after 14 cycles Convg = 0.2618D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003061166 0.006516079 -0.022069906 2 1 -0.000817744 -0.000378796 0.008926634 3 1 -0.003295705 0.001040640 0.014967307 4 6 -0.003437059 0.000560106 0.049771259 5 6 -0.011998264 0.004436840 -0.025795550 6 1 -0.000320884 -0.000899992 0.003674509 7 1 0.002532875 0.001031945 0.012703911 8 1 0.000157405 0.000198491 -0.000963960 9 6 0.012295311 -0.003800378 0.026486614 10 1 0.000130376 0.000686036 -0.004488676 11 1 -0.002066294 -0.001551205 -0.010565782 12 6 0.003727320 -0.001001353 -0.053495300 13 6 -0.003413499 -0.005137635 0.021845415 14 1 0.000827864 0.000001475 -0.009289581 15 1 0.002726480 -0.001525762 -0.012652397 16 1 -0.000109347 -0.000176491 0.000945504 ------------------------------------------------------------------- Cartesian Forces: Max 0.053495300 RMS 0.013703552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014700511 RMS 0.004863367 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04798 0.00922 0.01239 0.01421 0.01521 Eigenvalues --- 0.01677 0.01979 0.02174 0.02252 0.02314 Eigenvalues --- 0.02373 0.02792 0.03071 0.03635 0.04015 Eigenvalues --- 0.04149 0.07316 0.09940 0.10598 0.10688 Eigenvalues --- 0.11875 0.12188 0.12301 0.12364 0.15126 Eigenvalues --- 0.15385 0.17100 0.17698 0.27501 0.36349 Eigenvalues --- 0.36493 0.37375 0.38267 0.38424 0.38919 Eigenvalues --- 0.39092 0.39571 0.40104 0.40145 0.45897 Eigenvalues --- 0.46573 0.498401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00156 -0.00645 -0.13946 0.36672 0.20100 R6 R7 R8 R9 R10 1 0.09577 0.11479 0.12784 0.09486 -0.03390 R11 R12 R13 R14 R15 1 0.13372 -0.00061 0.13778 -0.01611 -0.00068 R16 R17 R18 R19 R20 1 -0.11418 0.03452 0.00894 0.00662 -0.13768 R21 R22 R23 R24 R25 1 -0.36415 -0.12515 -0.09945 -0.21072 0.02104 R26 R27 R28 R29 R30 1 -0.08155 -0.00825 -0.00710 -0.13518 0.13809 R31 R32 R33 A1 A2 1 0.00061 0.00135 0.00644 -0.02152 0.02528 A3 A4 A5 A6 A7 1 0.04850 -0.01177 0.02893 -0.01928 -0.01452 A8 A9 A10 A11 A12 1 -0.04555 0.00959 -0.00818 0.01306 0.04539 A13 A14 A15 A16 A17 1 0.01094 0.01968 -0.02863 -0.02325 -0.04841 A18 D1 D2 D3 D4 1 0.01940 0.23441 0.20814 -0.08804 -0.11431 D5 D6 D7 D8 D9 1 0.17005 -0.12574 0.19369 -0.10211 0.17529 D10 D11 D12 D13 D14 1 0.19736 -0.12329 -0.10122 0.23465 -0.08462 D15 D16 1 0.20992 -0.10935 RFO step: Lambda0=3.577306381D-07 Lambda=-2.53903672D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02269742 RMS(Int)= 0.00077207 Iteration 2 RMS(Cart)= 0.00057622 RMS(Int)= 0.00060437 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00060437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02317 -0.00152 0.00000 0.00042 0.00047 2.02364 R2 2.02451 -0.00173 0.00000 -0.00074 -0.00067 2.02384 R3 2.60733 -0.00703 0.00000 -0.00017 -0.00034 2.60699 R4 4.01857 -0.00291 0.00000 -0.04776 -0.04758 3.97099 R5 4.72083 0.00125 0.00000 -0.00962 -0.00986 4.71097 R6 4.55622 -0.00059 0.00000 -0.00777 -0.00805 4.54817 R7 4.82186 0.00689 0.00000 0.05238 0.05235 4.87422 R8 4.58145 0.00600 0.00000 0.03455 0.03444 4.61589 R9 4.45189 -0.00078 0.00000 -0.00128 -0.00156 4.45033 R10 4.69447 0.00755 0.00000 0.08906 0.08940 4.78387 R11 2.60558 -0.00750 0.00000 -0.00034 -0.00050 2.60508 R12 2.03175 0.00014 0.00000 -0.00020 -0.00020 2.03155 R13 5.08437 -0.00161 0.00000 -0.01000 -0.01009 5.07427 R14 5.07377 0.00086 0.00000 0.02137 0.02187 5.09564 R15 5.07380 0.01470 0.00000 0.08943 0.08940 5.16321 R16 4.86827 0.00617 0.00000 0.04466 0.04472 4.91299 R17 4.81780 0.00585 0.00000 0.07211 0.07238 4.89018 R18 2.02792 -0.00071 0.00000 0.00077 0.00090 2.02882 R19 2.02521 -0.00137 0.00000 -0.00053 -0.00048 2.02473 R20 5.05169 -0.00119 0.00000 -0.00506 -0.00527 5.04643 R21 4.02047 -0.00278 0.00000 -0.04855 -0.04838 3.97209 R22 4.55675 0.00660 0.00000 0.03882 0.03868 4.59544 R23 4.51585 -0.00162 0.00000 -0.01106 -0.01125 4.50460 R24 4.76103 0.00045 0.00000 -0.01784 -0.01806 4.74297 R25 4.97298 0.00191 0.00000 0.03563 0.03626 5.00924 R26 4.48085 0.00083 0.00000 0.00506 0.00470 4.48555 R27 2.02729 -0.00090 0.00000 0.00074 0.00087 2.02815 R28 2.02644 -0.00076 0.00000 -0.00035 -0.00032 2.02613 R29 2.60572 -0.00786 0.00000 -0.00094 -0.00104 2.60469 R30 2.60584 -0.00737 0.00000 0.00007 -0.00007 2.60577 R31 2.03200 0.00015 0.00000 -0.00016 -0.00016 2.03184 R32 2.02290 -0.00168 0.00000 0.00040 0.00047 2.02336 R33 2.02557 -0.00124 0.00000 -0.00062 -0.00058 2.02498 A1 2.05165 -0.00052 0.00000 -0.00470 -0.00590 2.04575 A2 2.12505 0.00060 0.00000 -0.00379 -0.00499 2.12007 A3 2.09125 -0.00183 0.00000 -0.00678 -0.00825 2.08300 A4 2.13343 -0.00335 0.00000 -0.01109 -0.01188 2.12156 A5 2.07269 0.00153 0.00000 0.00324 0.00307 2.07576 A6 2.07290 0.00127 0.00000 0.00349 0.00331 2.07621 A7 2.12034 -0.00072 0.00000 -0.00450 -0.00565 2.11469 A8 2.09852 -0.00023 0.00000 -0.00621 -0.00784 2.09069 A9 2.04729 -0.00106 0.00000 -0.00559 -0.00673 2.04057 A10 2.04704 -0.00119 0.00000 -0.00582 -0.00700 2.04004 A11 2.11945 -0.00084 0.00000 -0.00431 -0.00550 2.11395 A12 2.10008 0.00002 0.00000 -0.00599 -0.00754 2.09253 A13 2.13558 -0.00288 0.00000 -0.01055 -0.01135 2.12424 A14 2.07108 0.00108 0.00000 0.00340 0.00322 2.07430 A15 2.07233 0.00125 0.00000 0.00277 0.00260 2.07493 A16 2.12461 0.00035 0.00000 -0.00417 -0.00541 2.11920 A17 2.09302 -0.00154 0.00000 -0.00657 -0.00798 2.08504 A18 2.04998 -0.00055 0.00000 -0.00476 -0.00599 2.04399 D1 3.12750 0.00005 0.00000 -0.00525 -0.00532 3.12219 D2 -0.11325 -0.00633 0.00000 -0.05683 -0.05663 -0.16988 D3 0.17717 0.01100 0.00000 0.09020 0.08986 0.26703 D4 -3.06359 0.00461 0.00000 0.03862 0.03855 -3.02504 D5 -3.13673 -0.00034 0.00000 0.00062 0.00077 -3.13596 D6 -0.19770 -0.01227 0.00000 -0.09589 -0.09539 -0.29309 D7 0.10404 0.00603 0.00000 0.05222 0.05210 0.15614 D8 3.04307 -0.00590 0.00000 -0.04429 -0.04406 2.99901 D9 3.13829 0.00030 0.00000 -0.00088 -0.00104 3.13725 D10 -0.10291 -0.00613 0.00000 -0.05259 -0.05248 -0.15539 D11 0.19683 0.01235 0.00000 0.09579 0.09533 0.29216 D12 -3.04437 0.00592 0.00000 0.04408 0.04388 -3.00048 D13 -3.12775 -0.00029 0.00000 0.00481 0.00490 -3.12285 D14 -0.17970 -0.01102 0.00000 -0.09100 -0.09063 -0.27033 D15 0.11351 0.00616 0.00000 0.05652 0.05633 0.16984 D16 3.06156 -0.00458 0.00000 -0.03928 -0.03920 3.02236 Item Value Threshold Converged? Maximum Force 0.014701 0.000450 NO RMS Force 0.004863 0.000300 NO Maximum Displacement 0.068379 0.001800 NO RMS Displacement 0.022879 0.001200 NO Predicted change in Energy=-9.542220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044000 0.254255 2.151922 2 1 0 -1.976272 0.763193 2.288301 3 1 0 -1.060536 -0.816003 2.187288 4 6 0 0.161153 0.915963 2.265630 5 6 0 1.362777 0.257844 2.112727 6 1 0 2.297125 0.778053 2.207619 7 1 0 1.395035 -0.811567 2.170234 8 1 0 0.160717 1.988544 2.338442 9 6 0 -1.174886 0.179267 0.055987 10 1 0 -2.109631 -0.342404 -0.021366 11 1 0 -1.206675 1.247151 -0.034471 12 6 0 0.025151 -0.485871 -0.075643 13 6 0 1.232940 0.173036 0.016517 14 1 0 2.162139 -0.345292 -0.103330 15 1 0 1.257112 1.241893 -0.055836 16 1 0 0.021281 -1.560397 -0.113556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070863 0.000000 3 H 1.070970 1.828288 0.000000 4 C 1.379559 2.142998 2.120936 0.000000 5 C 2.407099 3.381635 2.651633 1.378550 0.000000 6 H 3.382393 4.274184 3.716896 2.141205 1.073604 7 H 2.661804 3.722837 2.455634 2.125071 1.071443 8 H 2.119880 2.463883 3.062645 1.075050 2.119249 9 C 2.101356 2.442625 2.355013 2.685190 3.267429 10 H 2.492941 2.564116 2.490592 3.459813 4.119742 11 H 2.406786 2.494346 3.035486 2.696498 3.491600 12 C 2.579324 3.339773 2.531513 2.732251 2.670453 13 C 3.122660 3.975969 3.309151 2.599842 2.101938 14 H 3.965469 4.906636 3.981725 3.347638 2.431802 15 H 3.338374 4.022300 3.825968 2.587771 2.383733 16 H 3.091953 3.893353 2.649213 3.436924 3.172058 6 7 8 9 10 6 H 0.000000 7 H 1.828130 0.000000 8 H 2.458992 3.064712 0.000000 9 C 4.128308 3.472216 3.204204 0.000000 10 H 5.063921 4.160037 4.019514 1.073253 0.000000 11 H 4.186124 3.983458 2.837277 1.072179 1.828165 12 C 3.460152 2.650778 3.459612 1.378341 2.140286 13 C 2.509873 2.373650 3.136410 2.408158 3.382292 14 H 2.573054 2.444372 3.926160 3.381756 4.272557 15 H 2.533772 3.031684 2.737177 2.656368 3.721040 16 H 4.004456 2.768328 4.315868 2.118016 2.456174 11 12 13 14 15 11 H 0.000000 12 C 2.126606 0.000000 13 C 2.666092 1.378915 0.000000 14 H 3.726865 2.141786 1.070718 0.000000 15 H 2.463885 2.122095 1.071576 1.827700 0.000000 16 H 3.065364 1.075202 2.118921 2.461677 3.063239 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 0.061610 -1.532223 -0.278830 2 1 0 -0.319095 -2.428562 0.166578 3 1 0 -0.166772 -1.363231 -1.311429 4 6 0 1.067100 -0.801454 0.319625 5 6 0 1.574099 0.340279 -0.263297 6 1 0 2.360228 0.901357 0.205551 7 1 0 1.393387 0.533067 -1.301644 8 1 0 1.364530 -1.050046 1.322356 9 6 0 -1.577262 -0.337510 0.271132 10 1 0 -2.351109 -0.909336 -0.204314 11 1 0 -1.420778 -0.509510 1.317792 12 6 0 -1.057267 0.791334 -0.324803 13 6 0 -0.066540 1.537831 0.277367 14 1 0 0.322190 2.423488 -0.181912 15 1 0 0.139268 1.397578 1.319599 16 1 0 -1.332287 1.015657 -1.339743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167116 4.0623848 2.5209560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9187321913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.604716482 A.U. after 13 cycles Convg = 0.9847D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001662948 0.004449323 -0.017713543 2 1 -0.001012708 -0.000305738 0.006475874 3 1 -0.003449849 0.000565062 0.012380061 4 6 -0.002829500 0.000873189 0.038558944 5 6 -0.008052755 0.002982650 -0.020117643 6 1 -0.000210817 -0.000944499 0.002467380 7 1 0.002800757 0.000715201 0.010044255 8 1 0.000108133 0.000192265 -0.000885201 9 6 0.008292619 -0.002445677 0.020553257 10 1 0.000020388 0.000759190 -0.003121975 11 1 -0.002339255 -0.001186404 -0.008226021 12 6 0.002984393 -0.001150192 -0.041677715 13 6 -0.001886876 -0.003373052 0.017596020 14 1 0.001051718 0.000025907 -0.006770699 15 1 0.002931473 -0.000989636 -0.010429561 16 1 -0.000070668 -0.000167588 0.000866567 ------------------------------------------------------------------- Cartesian Forces: Max 0.041677715 RMS 0.010661412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010504609 RMS 0.003549471 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04775 0.00954 0.01238 0.01420 0.01515 Eigenvalues --- 0.01664 0.01975 0.02174 0.02298 0.02305 Eigenvalues --- 0.02377 0.02788 0.03165 0.03639 0.04013 Eigenvalues --- 0.04130 0.07311 0.09830 0.10485 0.10586 Eigenvalues --- 0.11806 0.12061 0.12207 0.12255 0.15074 Eigenvalues --- 0.15333 0.17070 0.17691 0.27463 0.36303 Eigenvalues --- 0.36438 0.37336 0.38187 0.38387 0.38883 Eigenvalues --- 0.39091 0.39548 0.40088 0.40139 0.45871 Eigenvalues --- 0.46449 0.499291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00113 -0.00655 -0.13929 0.36701 0.20064 R6 R7 R8 R9 R10 1 0.09603 0.11503 0.12727 0.09553 -0.03357 R11 R12 R13 R14 R15 1 0.13428 -0.00061 0.14062 -0.01646 -0.00054 R16 R17 R18 R19 R20 1 -0.11411 0.03411 0.00851 0.00654 -0.14095 R21 R22 R23 R24 R25 1 -0.36457 -0.12450 -0.09979 -0.21028 0.02179 R26 R27 R28 R29 R30 1 -0.08212 -0.00790 -0.00690 -0.13576 0.13806 R31 R32 R33 A1 A2 1 0.00060 0.00094 0.00647 -0.01239 0.03391 A3 A4 A5 A6 A7 1 0.05759 -0.01105 0.02799 -0.02015 -0.02223 A8 A9 A10 A11 A12 1 -0.05432 0.00154 -0.00003 0.02098 0.05401 A13 A14 A15 A16 A17 1 0.01025 0.02049 -0.02775 -0.03194 -0.05721 A18 D1 D2 D3 D4 1 0.01024 0.23294 0.20641 -0.08727 -0.11381 D5 D6 D7 D8 D9 1 0.16920 -0.12401 0.19170 -0.10150 0.17458 D10 D11 D12 D13 D14 1 0.19533 -0.12127 -0.10052 0.23311 -0.08405 D15 D16 1 0.20831 -0.10885 RFO step: Lambda0=7.661206860D-08 Lambda=-1.75421551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.02074342 RMS(Int)= 0.00067847 Iteration 2 RMS(Cart)= 0.00047808 RMS(Int)= 0.00053843 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00053843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02364 -0.00055 0.00000 0.00168 0.00166 2.02530 R2 2.02384 -0.00099 0.00000 0.00012 0.00017 2.02401 R3 2.60699 -0.00370 0.00000 0.00276 0.00271 2.60970 R4 3.97099 -0.00277 0.00000 -0.04717 -0.04696 3.92403 R5 4.71097 0.00042 0.00000 -0.01454 -0.01462 4.69636 R6 4.54817 -0.00064 0.00000 -0.00757 -0.00783 4.54033 R7 4.87422 0.00532 0.00000 0.05030 0.05016 4.92438 R8 4.61589 0.00410 0.00000 0.02482 0.02486 4.64075 R9 4.45033 -0.00054 0.00000 0.00463 0.00442 4.45475 R10 4.78387 0.00683 0.00000 0.10233 0.10258 4.88644 R11 2.60508 -0.00384 0.00000 0.00277 0.00272 2.60780 R12 2.03155 0.00013 0.00000 -0.00002 -0.00002 2.03152 R13 5.07427 -0.00103 0.00000 -0.00952 -0.00967 5.06460 R14 5.09564 0.00136 0.00000 0.02987 0.03023 5.12588 R15 5.16321 0.01050 0.00000 0.08101 0.08089 5.24410 R16 4.91299 0.00474 0.00000 0.04187 0.04184 4.95483 R17 4.89018 0.00537 0.00000 0.08201 0.08218 4.97236 R18 2.02882 -0.00029 0.00000 0.00096 0.00100 2.02982 R19 2.02473 -0.00075 0.00000 0.00032 0.00039 2.02512 R20 5.04643 -0.00069 0.00000 -0.00370 -0.00397 5.04246 R21 3.97209 -0.00270 0.00000 -0.04739 -0.04719 3.92490 R22 4.59544 0.00455 0.00000 0.02962 0.02963 4.62507 R23 4.50460 -0.00124 0.00000 -0.00606 -0.00618 4.49842 R24 4.74297 -0.00023 0.00000 -0.02278 -0.02284 4.72013 R25 5.00924 0.00235 0.00000 0.04719 0.04767 5.05692 R26 4.48555 0.00049 0.00000 0.00679 0.00644 4.49199 R27 2.02815 -0.00039 0.00000 0.00104 0.00109 2.02924 R28 2.02613 -0.00039 0.00000 0.00028 0.00033 2.02645 R29 2.60469 -0.00408 0.00000 0.00245 0.00245 2.60714 R30 2.60577 -0.00391 0.00000 0.00297 0.00293 2.60870 R31 2.03184 0.00014 0.00000 -0.00004 -0.00004 2.03180 R32 2.02336 -0.00065 0.00000 0.00172 0.00171 2.02508 R33 2.02498 -0.00068 0.00000 0.00010 0.00012 2.02510 A1 2.04575 -0.00083 0.00000 -0.00965 -0.01080 2.03495 A2 2.12007 0.00013 0.00000 -0.00777 -0.00882 2.11124 A3 2.08300 -0.00132 0.00000 -0.00457 -0.00586 2.07714 A4 2.12156 -0.00229 0.00000 -0.00799 -0.00879 2.11276 A5 2.07576 0.00091 0.00000 0.00040 0.00018 2.07594 A6 2.07621 0.00075 0.00000 0.00065 0.00041 2.07662 A7 2.11469 -0.00068 0.00000 -0.00753 -0.00853 2.10616 A8 2.09069 -0.00040 0.00000 -0.00504 -0.00642 2.08427 A9 2.04057 -0.00116 0.00000 -0.01000 -0.01103 2.02953 A10 2.04004 -0.00125 0.00000 -0.00997 -0.01107 2.02898 A11 2.11395 -0.00077 0.00000 -0.00738 -0.00843 2.10552 A12 2.09253 -0.00023 0.00000 -0.00522 -0.00654 2.08599 A13 2.12424 -0.00201 0.00000 -0.00783 -0.00863 2.11560 A14 2.07430 0.00064 0.00000 0.00074 0.00050 2.07479 A15 2.07493 0.00074 0.00000 0.00014 -0.00008 2.07485 A16 2.11920 -0.00003 0.00000 -0.00794 -0.00903 2.11017 A17 2.08504 -0.00113 0.00000 -0.00463 -0.00586 2.07918 A18 2.04399 -0.00084 0.00000 -0.00959 -0.01076 2.03323 D1 3.12219 -0.00004 0.00000 0.00047 0.00061 3.12280 D2 -0.16988 -0.00485 0.00000 -0.05321 -0.05295 -0.22282 D3 0.26703 0.00833 0.00000 0.09155 0.09127 0.35829 D4 -3.02504 0.00351 0.00000 0.03787 0.03771 -2.98733 D5 -3.13596 -0.00012 0.00000 -0.00309 -0.00314 -3.13910 D6 -0.29309 -0.00912 0.00000 -0.09306 -0.09269 -0.38578 D7 0.15614 0.00468 0.00000 0.05063 0.05046 0.20660 D8 2.99901 -0.00432 0.00000 -0.03934 -0.03910 2.95992 D9 3.13725 0.00009 0.00000 0.00243 0.00249 3.13974 D10 -0.15539 -0.00475 0.00000 -0.05128 -0.05110 -0.20649 D11 0.29216 0.00920 0.00000 0.09315 0.09282 0.38498 D12 -3.00048 0.00436 0.00000 0.03944 0.03923 -2.96126 D13 -3.12285 -0.00011 0.00000 -0.00087 -0.00100 -3.12385 D14 -0.27033 -0.00834 0.00000 -0.09193 -0.09163 -0.36197 D15 0.16984 0.00474 0.00000 0.05280 0.05255 0.22239 D16 3.02236 -0.00349 0.00000 -0.03826 -0.03809 2.98427 Item Value Threshold Converged? Maximum Force 0.010505 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.063805 0.001800 NO RMS Displacement 0.020851 0.001200 NO Predicted change in Energy=-6.975657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051953 0.260871 2.146862 2 1 0 -1.980719 0.769107 2.313353 3 1 0 -1.071049 -0.807783 2.216031 4 6 0 0.153633 0.919677 2.287157 5 6 0 1.351142 0.261412 2.094717 6 1 0 2.285415 0.779238 2.207655 7 1 0 1.385921 -0.805723 2.186595 8 1 0 0.154859 1.992135 2.361558 9 6 0 -1.163459 0.174652 0.075146 10 1 0 -2.097709 -0.345286 -0.024593 11 1 0 -1.198616 1.239972 -0.042323 12 6 0 0.032997 -0.489472 -0.100453 13 6 0 1.240782 0.167604 0.022805 14 1 0 2.166805 -0.349458 -0.130522 15 1 0 1.266760 1.234342 -0.076203 16 1 0 0.028618 -1.563623 -0.147320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071741 0.000000 3 H 1.071060 1.823061 0.000000 4 C 1.380994 2.139817 2.118732 0.000000 5 C 2.403661 3.377403 2.650454 1.379990 0.000000 6 H 3.377932 4.267455 3.712756 2.137882 1.074134 7 H 2.661284 3.718928 2.457148 2.122652 1.071648 8 H 2.121265 2.461466 3.059996 1.075037 2.120778 9 C 2.076505 2.455781 2.357351 2.680072 3.226362 10 H 2.485206 2.592594 2.507654 3.465957 4.093181 11 H 2.402640 2.526382 3.051186 2.712498 3.467821 12 C 2.605870 3.386079 2.585795 2.775056 2.668353 13 C 3.126812 3.998310 3.332594 2.621983 2.076968 14 H 3.989910 4.942233 4.024932 3.392453 2.447480 15 H 3.356500 4.058637 3.858751 2.631261 2.380463 16 H 3.124049 3.941316 2.714036 3.479812 3.179081 6 7 8 9 10 6 H 0.000000 7 H 1.822535 0.000000 8 H 2.456435 3.061721 0.000000 9 C 4.099738 3.452346 3.204511 0.000000 10 H 5.045717 4.151751 4.028811 1.073828 0.000000 11 H 4.172907 3.979042 2.859421 1.072354 1.822560 12 C 3.465599 2.676006 3.497817 1.379638 2.136926 13 C 2.497784 2.377060 3.158782 2.404821 3.377992 14 H 2.599057 2.487366 3.967549 3.377521 4.265832 15 H 2.541808 3.048986 2.784466 2.655525 3.717195 16 H 4.015973 2.804255 4.353599 2.119467 2.453707 11 12 13 14 15 11 H 0.000000 12 C 2.123965 0.000000 13 C 2.665498 1.380466 0.000000 14 H 3.722919 2.138608 1.071625 0.000000 15 H 2.465615 2.119975 1.071638 1.822486 0.000000 16 H 3.062234 1.075182 2.120244 2.458928 3.060500 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 0.282377 -1.510840 -0.273963 2 1 0 0.069130 -2.466230 0.162368 3 1 0 0.051732 -1.396297 -1.313604 4 6 0 1.191727 -0.650449 0.309093 5 6 0 1.484030 0.570865 -0.263031 6 1 0 2.194060 1.234420 0.194480 7 1 0 1.300184 0.720047 -1.308198 8 1 0 1.531163 -0.851807 1.309064 9 6 0 -1.486822 -0.569282 0.269433 10 1 0 -2.186626 -1.239014 -0.194076 11 1 0 -1.324507 -0.705863 1.320595 12 6 0 -1.182853 0.643714 -0.313359 13 6 0 -0.286704 1.514672 0.273185 14 1 0 -0.066433 2.462575 -0.175527 15 1 0 -0.077322 1.421056 1.319991 16 1 0 -1.501912 0.829032 -1.323248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6099103 4.0667384 2.5131374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.7824109161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.611622033 A.U. after 13 cycles Convg = 0.5819D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078465 0.002844100 -0.012979850 2 1 -0.000998500 -0.000240686 0.004128315 3 1 -0.003134022 0.000213515 0.009551279 4 6 -0.002142022 0.000664316 0.027689726 5 6 -0.005068513 0.001894267 -0.014342292 6 1 -0.000061480 -0.000827319 0.001438014 7 1 0.002574193 0.000458598 0.007356646 8 1 0.000071431 0.000181035 -0.000659704 9 6 0.005249157 -0.001465824 0.014595927 10 1 -0.000101388 0.000689548 -0.001914561 11 1 -0.002176936 -0.000839369 -0.005917143 12 6 0.002236407 -0.000818938 -0.030148201 13 6 -0.001210086 -0.002106560 0.012900156 14 1 0.001038297 0.000058666 -0.004351981 15 1 0.002689560 -0.000540868 -0.007989665 16 1 -0.000044564 -0.000164480 0.000643334 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148201 RMS 0.007683743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006959860 RMS 0.002446389 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04745 0.00964 0.01237 0.01419 0.01506 Eigenvalues --- 0.01654 0.01969 0.02173 0.02286 0.02318 Eigenvalues --- 0.02406 0.02782 0.03232 0.03658 0.04009 Eigenvalues --- 0.04104 0.07221 0.09672 0.10323 0.10459 Eigenvalues --- 0.11723 0.11904 0.12091 0.12149 0.15002 Eigenvalues --- 0.15257 0.17035 0.17683 0.27411 0.36235 Eigenvalues --- 0.36375 0.37286 0.38098 0.38347 0.38842 Eigenvalues --- 0.39091 0.39524 0.40057 0.40133 0.45832 Eigenvalues --- 0.46308 0.499351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00059 -0.00671 -0.13918 0.36755 0.20013 R6 R7 R8 R9 R10 1 0.09633 0.11555 0.12653 0.09642 -0.03321 R11 R12 R13 R14 R15 1 0.13489 -0.00060 0.14347 -0.01648 -0.00050 R16 R17 R18 R19 R20 1 -0.11438 0.03339 0.00791 0.00651 -0.14423 R21 R22 R23 R24 R25 1 -0.36505 -0.12381 -0.10024 -0.20959 0.02213 R26 R27 R28 R29 R30 1 -0.08285 -0.00739 -0.00671 -0.13642 0.13810 R31 R32 R33 A1 A2 1 0.00060 0.00043 0.00650 -0.00339 0.04214 A3 A4 A5 A6 A7 1 0.06637 -0.01037 0.02702 -0.02098 -0.02943 A8 A9 A10 A11 A12 1 -0.06241 -0.00622 0.00789 0.02846 0.06199 A13 A14 A15 A16 A17 1 0.00962 0.02125 -0.02685 -0.04019 -0.06561 A18 D1 D2 D3 D4 1 0.00125 0.23101 0.20422 -0.08644 -0.11323 D5 D6 D7 D8 D9 1 0.16784 -0.12214 0.18915 -0.10083 0.17335 D10 D11 D12 D13 D14 1 0.19287 -0.11928 -0.09976 0.23114 -0.08310 D15 D16 1 0.20611 -0.10812 RFO step: Lambda0=2.732779366D-08 Lambda=-1.06995363D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.01962244 RMS(Int)= 0.00059605 Iteration 2 RMS(Cart)= 0.00041858 RMS(Int)= 0.00045792 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00045792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02530 0.00005 0.00000 0.00256 0.00248 2.02778 R2 2.02401 -0.00047 0.00000 0.00103 0.00108 2.02509 R3 2.60970 -0.00171 0.00000 0.00457 0.00461 2.61431 R4 3.92403 -0.00224 0.00000 -0.04424 -0.04401 3.88002 R5 4.69636 -0.00003 0.00000 -0.01850 -0.01847 4.67789 R6 4.54033 -0.00057 0.00000 -0.00672 -0.00695 4.53338 R7 4.92438 0.00375 0.00000 0.04784 0.04761 4.97199 R8 4.64075 0.00247 0.00000 0.01208 0.01222 4.65297 R9 4.45475 -0.00024 0.00000 0.01339 0.01322 4.46797 R10 4.88644 0.00557 0.00000 0.11484 0.11503 5.00147 R11 2.60780 -0.00163 0.00000 0.00496 0.00500 2.61281 R12 2.03152 0.00014 0.00000 0.00021 0.00021 2.03173 R13 5.06460 -0.00057 0.00000 -0.00753 -0.00771 5.05689 R14 5.12588 0.00144 0.00000 0.03725 0.03750 5.16338 R15 5.24410 0.00696 0.00000 0.07363 0.07347 5.31756 R16 4.95483 0.00331 0.00000 0.03849 0.03838 4.99321 R17 4.97236 0.00440 0.00000 0.09047 0.09058 5.06295 R18 2.02982 -0.00001 0.00000 0.00109 0.00107 2.03089 R19 2.02512 -0.00035 0.00000 0.00109 0.00117 2.02629 R20 5.04246 -0.00030 0.00000 -0.00074 -0.00103 5.04143 R21 3.92490 -0.00220 0.00000 -0.04426 -0.04403 3.88087 R22 4.62507 0.00278 0.00000 0.01751 0.01762 4.64269 R23 4.49842 -0.00079 0.00000 0.00101 0.00094 4.49936 R24 4.72013 -0.00050 0.00000 -0.02685 -0.02683 4.69329 R25 5.05692 0.00229 0.00000 0.05802 0.05839 5.11531 R26 4.49199 0.00027 0.00000 0.00920 0.00889 4.50088 R27 2.02924 -0.00005 0.00000 0.00126 0.00124 2.03048 R28 2.02645 -0.00015 0.00000 0.00085 0.00091 2.02736 R29 2.60714 -0.00177 0.00000 0.00489 0.00497 2.61211 R30 2.60870 -0.00183 0.00000 0.00484 0.00487 2.61358 R31 2.03180 0.00014 0.00000 0.00015 0.00015 2.03195 R32 2.02508 -0.00001 0.00000 0.00263 0.00257 2.02765 R33 2.02510 -0.00028 0.00000 0.00088 0.00089 2.02599 A1 2.03495 -0.00094 0.00000 -0.01409 -0.01508 2.01987 A2 2.11124 -0.00007 0.00000 -0.01020 -0.01102 2.10022 A3 2.07714 -0.00084 0.00000 -0.00239 -0.00345 2.07369 A4 2.11276 -0.00142 0.00000 -0.00553 -0.00634 2.10642 A5 2.07594 0.00046 0.00000 -0.00211 -0.00238 2.07356 A6 2.07662 0.00034 0.00000 -0.00213 -0.00241 2.07420 A7 2.10616 -0.00052 0.00000 -0.00926 -0.01004 2.09612 A8 2.08427 -0.00040 0.00000 -0.00380 -0.00490 2.07937 A9 2.02953 -0.00109 0.00000 -0.01354 -0.01442 2.01511 A10 2.02898 -0.00115 0.00000 -0.01339 -0.01432 2.01466 A11 2.10552 -0.00058 0.00000 -0.00916 -0.00998 2.09554 A12 2.08599 -0.00029 0.00000 -0.00422 -0.00528 2.08072 A13 2.11560 -0.00128 0.00000 -0.00579 -0.00661 2.10899 A14 2.07479 0.00029 0.00000 -0.00183 -0.00210 2.07269 A15 2.07485 0.00037 0.00000 -0.00213 -0.00239 2.07246 A16 2.11017 -0.00017 0.00000 -0.01015 -0.01101 2.09916 A17 2.07918 -0.00073 0.00000 -0.00278 -0.00378 2.07540 A18 2.03323 -0.00093 0.00000 -0.01384 -0.01485 2.01838 D1 3.12280 0.00010 0.00000 0.00929 0.00955 3.13235 D2 -0.22282 -0.00333 0.00000 -0.04603 -0.04574 -0.26856 D3 0.35829 0.00589 0.00000 0.09295 0.09273 0.45102 D4 -2.98733 0.00247 0.00000 0.03763 0.03743 -2.94990 D5 -3.13910 -0.00014 0.00000 -0.00833 -0.00850 3.13559 D6 -0.38578 -0.00628 0.00000 -0.08957 -0.08932 -0.47510 D7 0.20660 0.00327 0.00000 0.04701 0.04682 0.25341 D8 2.95992 -0.00287 0.00000 -0.03423 -0.03401 2.92591 D9 3.13974 0.00011 0.00000 0.00763 0.00782 -3.13562 D10 -0.20649 -0.00332 0.00000 -0.04754 -0.04733 -0.25383 D11 0.38498 0.00634 0.00000 0.08970 0.08948 0.47446 D12 -2.96126 0.00291 0.00000 0.03453 0.03432 -2.92693 D13 -3.12385 -0.00018 0.00000 -0.00937 -0.00962 -3.13347 D14 -0.36197 -0.00589 0.00000 -0.09283 -0.09259 -0.45455 D15 0.22239 0.00326 0.00000 0.04577 0.04549 0.26788 D16 2.98427 -0.00245 0.00000 -0.03769 -0.03747 2.94680 Item Value Threshold Converged? Maximum Force 0.006960 0.000450 NO RMS Force 0.002446 0.000300 NO Maximum Displacement 0.059830 0.001800 NO RMS Displacement 0.019690 0.001200 NO Predicted change in Energy=-4.626616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060738 0.265205 2.142095 2 1 0 -1.984738 0.777186 2.330627 3 1 0 -1.089624 -0.800832 2.247558 4 6 0 0.146953 0.919199 2.308396 5 6 0 1.342167 0.263385 2.078051 6 1 0 2.274756 0.782222 2.204824 7 1 0 1.386186 -0.800762 2.202163 8 1 0 0.149523 1.991892 2.380928 9 6 0 -1.154606 0.171064 0.093185 10 1 0 -2.086899 -0.349872 -0.025032 11 1 0 -1.199383 1.233578 -0.048349 12 6 0 0.040048 -0.488968 -0.125502 13 6 0 1.249383 0.164093 0.028883 14 1 0 2.171186 -0.354957 -0.150460 15 1 0 1.283750 1.228120 -0.097920 16 1 0 0.035463 -1.562890 -0.178981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073053 0.000000 3 H 1.071630 1.816114 0.000000 4 C 1.383432 2.136532 2.119276 0.000000 5 C 2.403760 3.375809 2.659869 1.382638 0.000000 6 H 3.375910 4.261354 3.718459 2.134721 1.074702 7 H 2.669707 3.724185 2.476226 2.122557 1.072265 8 H 2.122080 2.456240 3.058199 1.075146 2.121761 9 C 2.053219 2.462245 2.364346 2.675990 3.190939 10 H 2.475432 2.613393 2.522417 3.470666 4.069095 11 H 2.398961 2.546488 3.069538 2.732343 3.452873 12 C 2.631065 3.425708 2.646665 2.813933 2.667807 13 C 3.132499 4.016647 3.365198 2.642294 2.053669 14 H 4.010704 4.970840 4.072122 3.430301 2.456803 15 H 3.382528 4.096852 3.905230 2.679196 2.380961 16 H 3.151346 3.981871 2.781123 3.515713 3.183858 6 7 8 9 10 6 H 0.000000 7 H 1.815325 0.000000 8 H 2.451720 3.059446 0.000000 9 C 4.073458 3.442072 3.201552 0.000000 10 H 5.027716 4.150424 4.034115 1.074486 0.000000 11 H 4.165351 3.986040 2.880273 1.072834 1.815363 12 C 3.469908 2.706904 3.528292 1.382268 2.133857 13 C 2.483584 2.381766 3.175320 2.404859 3.376069 14 H 2.617493 2.519882 4.000343 3.375937 4.259935 15 H 2.546281 3.068753 2.830990 2.664482 3.722451 16 H 4.024489 2.841679 4.382079 2.120598 2.449394 11 12 13 14 15 11 H 0.000000 12 C 2.123513 0.000000 13 C 2.673242 1.383046 0.000000 14 H 3.727547 2.135493 1.072985 0.000000 15 H 2.483634 2.120365 1.072108 1.815609 0.000000 16 H 3.059762 1.075262 2.121150 2.453819 3.058518 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 0.551165 -1.439638 -0.268180 2 1 0 0.542910 -2.420694 0.166451 3 1 0 0.329474 -1.392942 -1.315588 4 6 0 1.309418 -0.430769 0.298496 5 6 0 1.334007 0.833065 -0.261687 6 1 0 1.922029 1.611258 0.189567 7 1 0 1.154991 0.941627 -1.313314 8 1 0 1.682563 -0.562342 1.298190 9 6 0 -1.336043 -0.832540 0.266226 10 1 0 -1.916932 -1.613103 -0.189633 11 1 0 -1.173298 -0.935818 1.321603 12 6 0 -1.302462 0.427301 -0.301521 13 6 0 -0.554528 1.441791 0.267885 14 1 0 -0.540874 2.418438 -0.176266 15 1 0 -0.350529 1.407574 1.319849 16 1 0 -1.659671 0.550739 -1.308176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046945 4.0634270 2.5025410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5443906882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616206330 A.U. after 12 cycles Convg = 0.8108D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000750510 0.001617736 -0.008145874 2 1 -0.000794984 -0.000133001 0.002119883 3 1 -0.002375664 -0.000023020 0.006440377 4 6 -0.001385487 0.000273805 0.017260978 5 6 -0.002719426 0.001108518 -0.008742662 6 1 0.000071559 -0.000551700 0.000652850 7 1 0.001907069 0.000242856 0.004656613 8 1 0.000041195 0.000153805 -0.000330793 9 6 0.002838455 -0.000792268 0.008858967 10 1 -0.000188905 0.000467755 -0.000941640 11 1 -0.001615618 -0.000509118 -0.003667506 12 6 0.001461985 -0.000349100 -0.018972834 13 6 -0.000822122 -0.001202518 0.008071856 14 1 0.000821083 0.000033337 -0.002261572 15 1 0.002036389 -0.000188382 -0.005317609 16 1 -0.000026040 -0.000148703 0.000318965 ------------------------------------------------------------------- Cartesian Forces: Max 0.018972834 RMS 0.004799201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004011239 RMS 0.001486284 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04710 0.00964 0.01235 0.01418 0.01497 Eigenvalues --- 0.01652 0.01962 0.02172 0.02268 0.02309 Eigenvalues --- 0.02448 0.02774 0.03250 0.03681 0.04005 Eigenvalues --- 0.04077 0.07080 0.09470 0.10110 0.10323 Eigenvalues --- 0.11628 0.11742 0.11965 0.12051 0.14911 Eigenvalues --- 0.15159 0.16998 0.17673 0.27346 0.36147 Eigenvalues --- 0.36318 0.37223 0.38012 0.38306 0.38804 Eigenvalues --- 0.39090 0.39503 0.40003 0.40128 0.45775 Eigenvalues --- 0.46166 0.498801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00006 -0.00692 -0.13913 0.36823 0.19951 R6 R7 R8 R9 R10 1 0.09661 0.11644 0.12565 0.09752 -0.03298 R11 R12 R13 R14 R15 1 0.13557 -0.00060 0.14629 -0.01625 -0.00054 R16 R17 R18 R19 R20 1 -0.11506 0.03246 0.00720 0.00652 -0.14746 R21 R22 R23 R24 R25 1 -0.36552 -0.12304 -0.10079 -0.20873 0.02208 R26 R27 R28 R29 R30 1 -0.08370 -0.00677 -0.00652 -0.13718 0.13819 R31 R32 R33 A1 A2 1 0.00060 -0.00017 0.00654 0.00506 0.04956 A3 A4 A5 A6 A7 1 0.07452 -0.00971 0.02602 -0.02175 -0.03585 A8 A9 A10 A11 A12 1 -0.06960 -0.01340 0.01527 0.03520 0.06906 A13 A14 A15 A16 A17 1 0.00905 0.02195 -0.02593 -0.04761 -0.07328 A18 D1 D2 D3 D4 1 -0.00714 0.22871 0.20170 -0.08559 -0.11259 D5 D6 D7 D8 D9 1 0.16617 -0.12022 0.18621 -0.10018 0.17176 D10 D11 D12 D13 D14 1 0.19015 -0.11739 -0.09900 0.22886 -0.08182 D15 D16 1 0.20349 -0.10719 RFO step: Lambda0=2.231516547D-08 Lambda=-5.07297078D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.01969600 RMS(Int)= 0.00053364 Iteration 2 RMS(Cart)= 0.00040546 RMS(Int)= 0.00036714 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02778 0.00032 0.00000 0.00295 0.00284 2.03062 R2 2.02509 -0.00011 0.00000 0.00204 0.00209 2.02718 R3 2.61431 -0.00060 0.00000 0.00565 0.00575 2.62006 R4 3.88002 -0.00149 0.00000 -0.03888 -0.03862 3.84140 R5 4.67789 -0.00017 0.00000 -0.02063 -0.02054 4.65735 R6 4.53338 -0.00045 0.00000 -0.00609 -0.00626 4.52712 R7 4.97199 0.00228 0.00000 0.04564 0.04537 5.01736 R8 4.65297 0.00119 0.00000 -0.00158 -0.00140 4.65157 R9 4.46797 -0.00002 0.00000 0.02364 0.02347 4.49144 R10 5.00147 0.00389 0.00000 0.12623 0.12637 5.12784 R11 2.61281 -0.00044 0.00000 0.00645 0.00656 2.61937 R12 2.03173 0.00013 0.00000 0.00050 0.00050 2.03223 R13 5.05689 -0.00020 0.00000 -0.00369 -0.00388 5.05301 R14 5.16338 0.00118 0.00000 0.04286 0.04301 5.20639 R15 5.31756 0.00401 0.00000 0.06737 0.06720 5.38476 R16 4.99321 0.00199 0.00000 0.03513 0.03497 5.02818 R17 5.06295 0.00306 0.00000 0.09700 0.09708 5.16003 R18 2.03089 0.00014 0.00000 0.00114 0.00110 2.03199 R19 2.02629 -0.00009 0.00000 0.00176 0.00183 2.02812 R20 5.04143 0.00000 0.00000 0.00419 0.00391 5.04533 R21 3.88087 -0.00146 0.00000 -0.03904 -0.03880 3.84207 R22 4.64269 0.00139 0.00000 0.00431 0.00448 4.64716 R23 4.49936 -0.00041 0.00000 0.00871 0.00865 4.50801 R24 4.69329 -0.00046 0.00000 -0.02902 -0.02894 4.66435 R25 5.11531 0.00180 0.00000 0.06738 0.06764 5.18295 R26 4.50088 0.00009 0.00000 0.01126 0.01101 4.51189 R27 2.03048 0.00014 0.00000 0.00137 0.00132 2.03180 R28 2.02736 -0.00001 0.00000 0.00131 0.00136 2.02872 R29 2.61211 -0.00048 0.00000 0.00659 0.00673 2.61883 R30 2.61358 -0.00067 0.00000 0.00605 0.00613 2.61971 R31 2.03195 0.00013 0.00000 0.00041 0.00041 2.03236 R32 2.02765 0.00029 0.00000 0.00304 0.00294 2.03059 R33 2.02599 0.00000 0.00000 0.00173 0.00174 2.02773 A1 2.01987 -0.00079 0.00000 -0.01710 -0.01787 2.00201 A2 2.10022 -0.00010 0.00000 -0.01137 -0.01194 2.08827 A3 2.07369 -0.00043 0.00000 -0.00019 -0.00100 2.07269 A4 2.10642 -0.00070 0.00000 -0.00317 -0.00397 2.10246 A5 2.07356 0.00015 0.00000 -0.00441 -0.00468 2.06888 A6 2.07420 0.00006 0.00000 -0.00475 -0.00504 2.06916 A7 2.09612 -0.00029 0.00000 -0.00988 -0.01042 2.08570 A8 2.07937 -0.00031 0.00000 -0.00256 -0.00336 2.07601 A9 2.01511 -0.00081 0.00000 -0.01548 -0.01615 1.99896 A10 2.01466 -0.00084 0.00000 -0.01522 -0.01594 1.99872 A11 2.09554 -0.00032 0.00000 -0.00968 -0.01026 2.08528 A12 2.08072 -0.00026 0.00000 -0.00316 -0.00393 2.07679 A13 2.10899 -0.00066 0.00000 -0.00398 -0.00479 2.10420 A14 2.07269 0.00006 0.00000 -0.00419 -0.00447 2.06822 A15 2.07246 0.00011 0.00000 -0.00412 -0.00439 2.06807 A16 2.09916 -0.00015 0.00000 -0.01109 -0.01168 2.08748 A17 2.07540 -0.00039 0.00000 -0.00093 -0.00168 2.07372 A18 2.01838 -0.00077 0.00000 -0.01662 -0.01740 2.00098 D1 3.13235 0.00024 0.00000 0.01991 0.02022 -3.13061 D2 -0.26856 -0.00188 0.00000 -0.03485 -0.03458 -0.30315 D3 0.45102 0.00365 0.00000 0.09375 0.09360 0.54462 D4 -2.94990 0.00152 0.00000 0.03898 0.03880 -2.91110 D5 3.13559 -0.00020 0.00000 -0.01418 -0.01438 3.12121 D6 -0.47510 -0.00375 0.00000 -0.08466 -0.08449 -0.55960 D7 0.25341 0.00191 0.00000 0.04056 0.04038 0.29379 D8 2.92591 -0.00164 0.00000 -0.02993 -0.02974 2.89617 D9 -3.13562 0.00019 0.00000 0.01383 0.01407 -3.12155 D10 -0.25383 -0.00193 0.00000 -0.04066 -0.04046 -0.29429 D11 0.47446 0.00379 0.00000 0.08476 0.08462 0.55908 D12 -2.92693 0.00167 0.00000 0.03027 0.03009 -2.89684 D13 -3.13347 -0.00028 0.00000 -0.01955 -0.01986 3.12986 D14 -0.45455 -0.00363 0.00000 -0.09289 -0.09272 -0.54727 D15 0.26788 0.00185 0.00000 0.03494 0.03468 0.30256 D16 2.94680 -0.00150 0.00000 -0.03839 -0.03818 2.90862 Item Value Threshold Converged? Maximum Force 0.004011 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.065098 0.001800 NO RMS Displacement 0.019760 0.001200 NO Predicted change in Energy=-2.499541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069505 0.267267 2.138115 2 1 0 -1.988069 0.787527 2.338715 3 1 0 -1.115101 -0.794795 2.282007 4 6 0 0.141412 0.914900 2.329325 5 6 0 1.336029 0.264146 2.063409 6 1 0 2.265620 0.787289 2.199115 7 1 0 1.395084 -0.796453 2.216614 8 1 0 0.144858 1.988122 2.397840 9 6 0 -1.148428 0.168120 0.109288 10 1 0 -2.077706 -0.356348 -0.022603 11 1 0 -1.208112 1.227785 -0.052164 12 6 0 0.045976 -0.484732 -0.150903 13 6 0 1.257890 0.162383 0.034323 14 1 0 2.175066 -0.361993 -0.161788 15 1 0 1.306855 1.223020 -0.120738 16 1 0 0.041559 -1.558573 -0.210087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074556 0.000000 3 H 1.072735 1.808046 0.000000 4 C 1.386473 2.133307 2.122292 0.000000 5 C 2.406696 3.376293 2.679027 1.386111 0.000000 6 H 3.375974 4.255979 3.733516 2.132017 1.075283 7 H 2.685490 3.737596 2.511037 2.124412 1.073233 8 H 2.122139 2.448326 3.057048 1.075412 2.121987 9 C 2.032781 2.461506 2.376767 2.673935 3.162331 10 H 2.464563 2.625321 2.535759 3.474496 4.048463 11 H 2.395648 2.553129 3.089957 2.755105 3.446289 12 C 2.655071 3.457482 2.713538 2.849492 2.669875 13 C 3.139062 4.029551 3.405784 2.660797 2.033138 14 H 4.026507 4.990552 4.121244 3.460036 2.459173 15 H 3.415108 4.134621 3.963664 2.730568 2.385537 16 H 3.175249 4.014968 2.851622 3.546357 3.188532 6 7 8 9 10 6 H 0.000000 7 H 1.807313 0.000000 8 H 2.445225 3.057739 0.000000 9 C 4.050490 3.441028 3.197259 0.000000 10 H 5.010830 4.155485 4.036691 1.075184 0.000000 11 H 4.162824 4.002689 2.900200 1.073555 1.807359 12 C 3.473822 2.742699 3.552587 1.385827 2.131425 13 C 2.468269 2.387589 3.187221 2.407492 3.376170 14 H 2.627339 2.540457 4.024485 3.376405 4.255053 15 H 2.547707 3.090189 2.877300 2.682189 3.736213 16 H 4.031596 2.881272 4.403521 2.121211 2.443723 11 12 13 14 15 11 H 0.000000 12 C 2.124900 0.000000 13 C 2.687699 1.386290 0.000000 14 H 3.739693 2.132652 1.074542 0.000000 15 H 2.515906 2.123002 1.073029 1.807689 0.000000 16 H 3.057844 1.075480 2.121529 2.446628 3.057158 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 0.812647 -1.315956 -0.262094 2 1 0 1.007684 -2.276242 0.178905 3 1 0 0.620173 -1.337863 -1.317193 4 6 0 1.385555 -0.179502 0.287959 5 6 0 1.134974 1.069057 -0.259412 6 1 0 1.572203 1.942114 0.190962 7 1 0 0.968807 1.148854 -1.316696 8 1 0 1.774021 -0.233203 1.289319 9 6 0 -1.135916 -1.069125 0.261716 10 1 0 -1.569909 -1.942419 -0.191082 11 1 0 -0.977880 -1.148201 1.320627 12 6 0 -1.381785 0.178409 -0.289394 13 6 0 -0.814491 1.316814 0.261981 14 1 0 -1.006779 2.275200 -0.184296 15 1 0 -0.632388 1.343870 1.319098 16 1 0 -1.761832 0.229706 -1.294177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991401 4.0530691 2.4890950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2076868252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618686275 A.U. after 12 cycles Convg = 0.7548D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411714 0.000719843 -0.003508088 2 1 -0.000447477 0.000017591 0.000662986 3 1 -0.001238309 -0.000130125 0.003059904 4 6 -0.000603961 -0.000070958 0.007495261 5 6 -0.000944204 0.000556951 -0.003607763 6 1 0.000146302 -0.000170861 0.000154037 7 1 0.000915728 0.000068742 0.002015507 8 1 0.000014906 0.000098912 0.000000831 9 6 0.000994259 -0.000358528 0.003619382 10 1 -0.000203783 0.000138301 -0.000265021 11 1 -0.000765096 -0.000205226 -0.001545514 12 6 0.000676496 0.000020440 -0.008357541 13 6 -0.000440568 -0.000560072 0.003454929 14 1 0.000453686 -0.000057193 -0.000713902 15 1 0.001040943 0.000033773 -0.002458615 16 1 -0.000010637 -0.000101589 -0.000006393 ------------------------------------------------------------------- Cartesian Forces: Max 0.008357541 RMS 0.002083055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001900765 RMS 0.000643449 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04673 0.00963 0.01234 0.01417 0.01490 Eigenvalues --- 0.01659 0.01954 0.02169 0.02249 0.02293 Eigenvalues --- 0.02485 0.02764 0.03229 0.03685 0.04001 Eigenvalues --- 0.04055 0.06913 0.09238 0.09857 0.10190 Eigenvalues --- 0.11518 0.11601 0.11855 0.11956 0.14806 Eigenvalues --- 0.15044 0.16961 0.17663 0.27274 0.36048 Eigenvalues --- 0.36273 0.37148 0.37943 0.38272 0.38777 Eigenvalues --- 0.39089 0.39487 0.39924 0.40119 0.45692 Eigenvalues --- 0.46039 0.497711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00079 -0.00719 -0.13912 0.36894 0.19881 R6 R7 R8 R9 R10 1 0.09680 0.11779 0.12462 0.09880 -0.03290 R11 R12 R13 R14 R15 1 0.13634 -0.00059 0.14897 -0.01579 -0.00058 R16 R17 R18 R19 R20 1 -0.11615 0.03152 0.00643 0.00660 -0.15059 R21 R22 R23 R24 R25 1 -0.36603 -0.12212 -0.10141 -0.20775 0.02173 R26 R27 R28 R29 R30 1 -0.08461 -0.00610 -0.00635 -0.13806 0.13833 R31 R32 R33 A1 A2 1 0.00059 -0.00082 0.00659 0.01257 0.05583 A3 A4 A5 A6 A7 1 0.08174 -0.00909 0.02502 -0.02245 -0.04130 A8 A9 A10 A11 A12 1 -0.07569 -0.01974 0.02180 0.04095 0.07495 A13 A14 A15 A16 A17 1 0.00853 0.02258 -0.02502 -0.05390 -0.07996 A18 D1 D2 D3 D4 1 -0.01454 0.22615 0.19895 -0.08472 -0.11192 D5 D6 D7 D8 D9 1 0.16436 -0.11847 0.18317 -0.09966 0.17001 D10 D11 D12 D13 D14 1 0.18735 -0.11561 -0.09827 0.22645 -0.08041 D15 D16 1 0.20071 -0.10615 RFO step: Lambda0=1.274626588D-08 Lambda=-1.19435810D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01719446 RMS(Int)= 0.00032189 Iteration 2 RMS(Cart)= 0.00027773 RMS(Int)= 0.00018252 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00029 0.00000 0.00240 0.00232 2.03294 R2 2.02718 0.00010 0.00000 0.00252 0.00257 2.02975 R3 2.62006 -0.00009 0.00000 0.00511 0.00521 2.62526 R4 3.84140 -0.00066 0.00000 -0.02478 -0.02459 3.81680 R5 4.65735 -0.00009 0.00000 -0.01544 -0.01534 4.64201 R6 4.52712 -0.00030 0.00000 -0.00567 -0.00573 4.52139 R7 5.01736 0.00099 0.00000 0.03651 0.03632 5.05368 R8 4.65157 0.00038 0.00000 -0.00937 -0.00923 4.64234 R9 4.49144 0.00002 0.00000 0.02673 0.02662 4.51806 R10 5.12784 0.00190 0.00000 0.10979 0.10985 5.23769 R11 2.61937 0.00002 0.00000 0.00590 0.00601 2.62538 R12 2.03223 0.00010 0.00000 0.00072 0.00072 2.03296 R13 5.05301 0.00005 0.00000 0.00223 0.00211 5.05511 R14 5.20639 0.00064 0.00000 0.03713 0.03717 5.24356 R15 5.38476 0.00161 0.00000 0.05091 0.05077 5.43553 R16 5.02818 0.00084 0.00000 0.02677 0.02664 5.05482 R17 5.16003 0.00147 0.00000 0.08136 0.08138 5.24141 R18 2.03199 0.00018 0.00000 0.00102 0.00097 2.03296 R19 2.02812 0.00005 0.00000 0.00183 0.00186 2.02997 R20 5.04533 0.00016 0.00000 0.00957 0.00940 5.05473 R21 3.84207 -0.00065 0.00000 -0.02530 -0.02513 3.81694 R22 4.64716 0.00045 0.00000 -0.00488 -0.00474 4.64242 R23 4.50801 -0.00019 0.00000 0.01184 0.01179 4.51980 R24 4.66435 -0.00020 0.00000 -0.02200 -0.02192 4.64243 R25 5.18295 0.00096 0.00000 0.05969 0.05980 5.24275 R26 4.51189 -0.00007 0.00000 0.00895 0.00884 4.52073 R27 2.03180 0.00019 0.00000 0.00122 0.00116 2.03296 R28 2.02872 0.00006 0.00000 0.00128 0.00130 2.03002 R29 2.61883 0.00004 0.00000 0.00622 0.00634 2.62517 R30 2.61971 -0.00012 0.00000 0.00551 0.00559 2.62530 R31 2.03236 0.00010 0.00000 0.00062 0.00062 2.03298 R32 2.03059 0.00028 0.00000 0.00248 0.00239 2.03299 R33 2.02773 0.00015 0.00000 0.00210 0.00212 2.02986 A1 2.00201 -0.00040 0.00000 -0.01466 -0.01502 1.98698 A2 2.08827 -0.00006 0.00000 -0.00978 -0.01001 2.07827 A3 2.07269 -0.00014 0.00000 0.00169 0.00130 2.07399 A4 2.10246 -0.00015 0.00000 -0.00007 -0.00053 2.10192 A5 2.06888 -0.00003 0.00000 -0.00524 -0.00537 2.06351 A6 2.06916 -0.00007 0.00000 -0.00560 -0.00575 2.06341 A7 2.08570 -0.00007 0.00000 -0.00777 -0.00798 2.07772 A8 2.07601 -0.00019 0.00000 -0.00112 -0.00146 2.07455 A9 1.99896 -0.00035 0.00000 -0.01231 -0.01260 1.98636 A10 1.99872 -0.00037 0.00000 -0.01203 -0.01235 1.98637 A11 2.08528 -0.00008 0.00000 -0.00740 -0.00762 2.07766 A12 2.07679 -0.00017 0.00000 -0.00175 -0.00207 2.07472 A13 2.10420 -0.00017 0.00000 -0.00138 -0.00187 2.10233 A14 2.06822 -0.00006 0.00000 -0.00489 -0.00502 2.06320 A15 2.06807 -0.00003 0.00000 -0.00465 -0.00478 2.06329 A16 2.08748 -0.00007 0.00000 -0.00918 -0.00941 2.07808 A17 2.07372 -0.00013 0.00000 0.00080 0.00046 2.07418 A18 2.00098 -0.00038 0.00000 -0.01396 -0.01432 1.98666 D1 -3.13061 0.00026 0.00000 0.02439 0.02459 -3.10602 D2 -0.30315 -0.00065 0.00000 -0.01563 -0.01549 -0.31863 D3 0.54462 0.00161 0.00000 0.07527 0.07525 0.61987 D4 -2.91110 0.00070 0.00000 0.03525 0.03517 -2.87593 D5 3.12121 -0.00021 0.00000 -0.01592 -0.01607 3.10513 D6 -0.55960 -0.00156 0.00000 -0.06253 -0.06248 -0.62208 D7 0.29379 0.00069 0.00000 0.02403 0.02394 0.31773 D8 2.89617 -0.00066 0.00000 -0.02258 -0.02247 2.87370 D9 -3.12155 0.00020 0.00000 0.01622 0.01639 -3.10516 D10 -0.29429 -0.00070 0.00000 -0.02371 -0.02360 -0.31789 D11 0.55908 0.00157 0.00000 0.06276 0.06273 0.62181 D12 -2.89684 0.00067 0.00000 0.02283 0.02273 -2.87410 D13 3.12986 -0.00027 0.00000 -0.02390 -0.02411 3.10575 D14 -0.54727 -0.00158 0.00000 -0.07359 -0.07356 -0.62084 D15 0.30256 0.00064 0.00000 0.01607 0.01593 0.31849 D16 2.90862 -0.00068 0.00000 -0.03363 -0.03352 2.87509 Item Value Threshold Converged? Maximum Force 0.001901 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.056170 0.001800 NO RMS Displacement 0.017254 0.001200 NO Predicted change in Energy=-6.321869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076417 0.267777 2.135966 2 1 0 -1.989868 0.798756 2.338399 3 1 0 -1.140871 -0.789878 2.311731 4 6 0 0.137953 0.909006 2.345933 5 6 0 1.333661 0.264751 2.053790 6 1 0 2.259768 0.794199 2.192900 7 1 0 1.408546 -0.792825 2.226600 8 1 0 0.141614 1.982730 2.412558 9 6 0 -1.145811 0.165337 0.119993 10 1 0 -2.071911 -0.364163 -0.018972 11 1 0 -1.220728 1.222911 -0.052987 12 6 0 0.049780 -0.479059 -0.171792 13 6 0 1.264467 0.161746 0.037768 14 1 0 2.177585 -0.369980 -0.164342 15 1 0 1.329792 1.219189 -0.139296 16 1 0 0.045867 -1.552832 -0.237782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075784 0.000000 3 H 1.074096 1.801462 0.000000 4 C 1.389228 2.130689 2.126680 0.000000 5 C 2.411481 3.378167 2.702237 1.389291 0.000000 6 H 3.377942 4.252129 3.753367 2.130422 1.075798 7 H 2.703355 3.754310 2.550839 2.127175 1.074215 8 H 2.121595 2.439366 3.056515 1.075795 2.121590 9 C 2.019766 2.456619 2.390852 2.675051 3.145987 10 H 2.456443 2.629888 2.545633 3.478108 4.036062 11 H 2.392618 2.547590 3.106378 2.774774 3.446953 12 C 2.674290 3.477648 2.771667 2.876358 2.674850 13 C 3.145380 4.036011 3.444146 2.674893 2.019837 14 H 4.035676 4.999732 4.161658 3.478129 2.456665 15 H 3.445553 4.163637 4.018464 2.773635 2.391776 16 H 3.195124 4.038675 2.913839 3.569973 3.195829 6 7 8 9 10 6 H 0.000000 7 H 1.801210 0.000000 8 H 2.438736 3.056697 0.000000 9 C 4.036134 3.446825 3.196284 0.000000 10 H 4.999762 4.164123 4.039794 1.075799 0.000000 11 H 4.164332 4.021540 2.917570 1.074243 1.801241 12 C 3.478075 2.774343 3.570392 1.389180 2.130288 13 C 2.456668 2.392269 3.196312 2.411682 3.378049 14 H 2.630334 2.546924 4.039905 3.378220 4.251985 15 H 2.546490 3.106745 2.916628 2.703043 3.754072 16 H 4.039570 2.916793 4.419690 2.121368 2.438400 11 12 13 14 15 11 H 0.000000 12 C 2.127206 0.000000 13 C 2.703794 1.389248 0.000000 14 H 3.754761 2.130612 1.075809 0.000000 15 H 2.551982 2.126860 1.074153 1.801344 0.000000 16 H 3.056658 1.075805 2.121483 2.439007 3.056511 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 0.971484 -1.209567 -0.257277 2 1 0 1.291507 -2.131465 0.195493 3 1 0 0.815486 -1.277855 -1.317788 4 6 0 1.410991 -0.005771 0.279066 5 6 0 0.981639 1.201892 -0.256971 6 1 0 1.309077 2.120627 0.196957 7 1 0 0.828015 1.272953 -1.317767 8 1 0 1.800398 -0.007498 1.281909 9 6 0 -0.981626 -1.201935 0.257267 10 1 0 -1.308942 -2.120668 -0.196754 11 1 0 -0.828166 -1.273022 1.318112 12 6 0 -1.410685 0.005598 -0.279013 13 6 0 -0.971683 1.209727 0.257048 14 1 0 -1.291636 2.131282 -0.196529 15 1 0 -0.816952 1.278935 1.317743 16 1 0 -1.799511 0.007048 -1.282092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916338 4.0386075 2.4747605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8315729517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619318144 A.U. after 12 cycles Convg = 0.6799D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149081 0.000144329 -0.000116422 2 1 -0.000087223 0.000113481 -0.000003854 3 1 -0.000085793 -0.000060631 0.000188367 4 6 -0.000002969 -0.000189330 0.000376600 5 6 -0.000098483 0.000142086 -0.000067601 6 1 0.000099398 0.000119354 -0.000019461 7 1 0.000001553 -0.000003997 0.000057068 8 1 -0.000000215 0.000005281 0.000113711 9 6 0.000078309 -0.000079735 0.000033704 10 1 -0.000099919 -0.000116533 0.000019900 11 1 0.000009708 -0.000012297 -0.000040743 12 6 0.000048013 0.000130295 -0.000446946 13 6 -0.000131537 -0.000108405 0.000122126 14 1 0.000072496 -0.000117745 0.000012109 15 1 0.000046947 0.000042292 -0.000111810 16 1 0.000000633 -0.000008445 -0.000116746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446946 RMS 0.000123193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131047 RMS 0.000070153 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04645 0.00962 0.01234 0.01416 0.01485 Eigenvalues --- 0.01665 0.01949 0.02168 0.02235 0.02278 Eigenvalues --- 0.02513 0.02756 0.03196 0.03672 0.03994 Eigenvalues --- 0.04036 0.06769 0.09048 0.09638 0.10090 Eigenvalues --- 0.11419 0.11511 0.11784 0.11889 0.14720 Eigenvalues --- 0.14950 0.16929 0.17646 0.27216 0.35970 Eigenvalues --- 0.36245 0.37085 0.37906 0.38253 0.38766 Eigenvalues --- 0.39088 0.39477 0.39845 0.40100 0.45603 Eigenvalues --- 0.45954 0.496581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00144 -0.00747 -0.13915 0.36949 0.19815 R6 R7 R8 R9 R10 1 0.09681 0.11924 0.12363 0.10000 -0.03272 R11 R12 R13 R14 R15 1 0.13708 -0.00059 0.15092 -0.01516 -0.00053 R16 R17 R18 R19 R20 1 -0.11724 0.03098 0.00579 0.00670 -0.15292 R21 R22 R23 R24 R25 1 -0.36655 -0.12126 -0.10189 -0.20695 0.02134 R26 R27 R28 R29 R30 1 -0.08529 -0.00556 -0.00622 -0.13888 0.13851 R31 R32 R33 A1 A2 1 0.00059 -0.00138 0.00663 0.01768 0.05989 A3 A4 A5 A6 A7 1 0.08673 -0.00859 0.02424 -0.02294 -0.04485 A8 A9 A10 A11 A12 1 -0.07959 -0.02404 0.02615 0.04465 0.07861 A13 A14 A15 A16 A17 1 0.00814 0.02301 -0.02435 -0.05797 -0.08441 A18 D1 D2 D3 D4 1 -0.01955 0.22405 0.19666 -0.08397 -0.11136 D5 D6 D7 D8 D9 1 0.16288 -0.11750 0.18090 -0.09947 0.16865 D10 D11 D12 D13 D14 1 0.18516 -0.11427 -0.09776 0.22446 -0.07946 D15 D16 1 0.19855 -0.10537 RFO step: Lambda0=7.110458056D-13 Lambda=-7.76031440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208647 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 0.00009 0.00000 0.00030 0.00030 2.03324 R2 2.02975 0.00009 0.00000 0.00035 0.00035 2.03010 R3 2.62526 -0.00009 0.00000 0.00030 0.00030 2.62557 R4 3.81680 0.00000 0.00000 0.00013 0.00013 3.81693 R5 4.64201 0.00006 0.00000 0.00046 0.00046 4.64246 R6 4.52139 -0.00009 0.00000 -0.00131 -0.00131 4.52008 R7 5.05368 0.00007 0.00000 0.00380 0.00380 5.05748 R8 4.64234 0.00007 0.00000 0.00015 0.00015 4.64249 R9 4.51806 -0.00005 0.00000 0.00208 0.00208 4.52013 R10 5.23769 0.00013 0.00000 0.00889 0.00889 5.24658 R11 2.62538 -0.00010 0.00000 0.00023 0.00023 2.62561 R12 2.03296 0.00001 0.00000 0.00013 0.00013 2.03309 R13 5.05511 0.00006 0.00000 0.00242 0.00242 5.05754 R14 5.24356 0.00004 0.00000 0.00298 0.00298 5.24654 R15 5.43553 0.00010 0.00000 0.00453 0.00453 5.44006 R16 5.05482 0.00005 0.00000 0.00277 0.00277 5.05759 R17 5.24141 0.00008 0.00000 0.00559 0.00559 5.24700 R18 2.03296 0.00010 0.00000 0.00028 0.00028 2.03325 R19 2.02997 0.00005 0.00000 0.00012 0.00012 2.03009 R20 5.05473 0.00008 0.00000 0.00302 0.00302 5.05776 R21 3.81694 -0.00001 0.00000 0.00000 0.00000 3.81694 R22 4.64242 0.00006 0.00000 0.00003 0.00003 4.64245 R23 4.51980 -0.00007 0.00000 0.00031 0.00031 4.52011 R24 4.64243 0.00007 0.00000 0.00013 0.00013 4.64256 R25 5.24275 0.00006 0.00000 0.00428 0.00427 5.24702 R26 4.52073 -0.00009 0.00000 -0.00067 -0.00067 4.52006 R27 2.03296 0.00010 0.00000 0.00029 0.00029 2.03325 R28 2.03002 0.00003 0.00000 0.00005 0.00005 2.03007 R29 2.62517 -0.00006 0.00000 0.00040 0.00040 2.62557 R30 2.62530 -0.00008 0.00000 0.00030 0.00030 2.62560 R31 2.03298 0.00002 0.00000 0.00012 0.00012 2.03310 R32 2.03299 0.00008 0.00000 0.00028 0.00028 2.03326 R33 2.02986 0.00008 0.00000 0.00026 0.00026 2.03011 A1 1.98698 0.00002 0.00000 -0.00068 -0.00068 1.98630 A2 2.07827 -0.00004 0.00000 -0.00103 -0.00103 2.07723 A3 2.07399 0.00001 0.00000 0.00057 0.00057 2.07457 A4 2.10192 0.00008 0.00000 0.00097 0.00097 2.10289 A5 2.06351 -0.00005 0.00000 -0.00061 -0.00061 2.06290 A6 2.06341 -0.00005 0.00000 -0.00049 -0.00049 2.06292 A7 2.07772 0.00000 0.00000 -0.00043 -0.00043 2.07729 A8 2.07455 -0.00006 0.00000 -0.00004 -0.00004 2.07451 A9 1.98636 0.00005 0.00000 -0.00006 -0.00006 1.98630 A10 1.98637 0.00005 0.00000 -0.00007 -0.00007 1.98631 A11 2.07766 0.00000 0.00000 -0.00035 -0.00035 2.07731 A12 2.07472 -0.00006 0.00000 -0.00020 -0.00020 2.07452 A13 2.10233 0.00005 0.00000 0.00060 0.00060 2.10293 A14 2.06320 -0.00003 0.00000 -0.00034 -0.00034 2.06286 A15 2.06329 -0.00003 0.00000 -0.00042 -0.00042 2.06287 A16 2.07808 -0.00004 0.00000 -0.00084 -0.00084 2.07723 A17 2.07418 -0.00001 0.00000 0.00042 0.00042 2.07460 A18 1.98666 0.00004 0.00000 -0.00042 -0.00042 1.98624 D1 -3.10602 0.00011 0.00000 0.00288 0.00288 -3.10314 D2 -0.31863 0.00005 0.00000 0.00236 0.00236 -0.31627 D3 0.61987 0.00013 0.00000 0.00519 0.00519 0.62506 D4 -2.87593 0.00007 0.00000 0.00467 0.00467 -2.87126 D5 3.10513 -0.00011 0.00000 -0.00210 -0.00210 3.10303 D6 -0.62208 -0.00011 0.00000 -0.00309 -0.00309 -0.62517 D7 0.31773 -0.00005 0.00000 -0.00156 -0.00156 0.31617 D8 2.87370 -0.00005 0.00000 -0.00255 -0.00255 2.87116 D9 -3.10516 0.00010 0.00000 0.00217 0.00217 -3.10299 D10 -0.31789 0.00005 0.00000 0.00160 0.00160 -0.31629 D11 0.62181 0.00009 0.00000 0.00333 0.00333 0.62513 D12 -2.87410 0.00005 0.00000 0.00275 0.00275 -2.87135 D13 3.10575 -0.00010 0.00000 -0.00283 -0.00283 3.10291 D14 -0.62084 -0.00011 0.00000 -0.00451 -0.00452 -0.62535 D15 0.31849 -0.00005 0.00000 -0.00227 -0.00227 0.31622 D16 2.87509 -0.00007 0.00000 -0.00396 -0.00396 2.87114 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.008408 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-3.881030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076960 0.268267 2.136104 2 1 0 -1.989690 0.801053 2.337881 3 1 0 -1.143718 -0.789112 2.313791 4 6 0 0.137908 0.908485 2.347343 5 6 0 1.334025 0.265426 2.053669 6 1 0 2.259685 0.796037 2.192481 7 1 0 1.410257 -0.792101 2.226579 8 1 0 0.141506 1.982149 2.416038 9 6 0 -1.146093 0.164439 0.120126 10 1 0 -2.071828 -0.366043 -0.018702 11 1 0 -1.222197 1.221987 -0.052646 12 6 0 0.049929 -0.478730 -0.173596 13 6 0 1.264915 0.161283 0.037702 14 1 0 2.177574 -0.371704 -0.163935 15 1 0 1.331945 1.218627 -0.140137 16 1 0 0.046169 -1.552399 -0.242232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 H 1.074281 1.801353 0.000000 4 C 1.389390 2.130330 2.127328 0.000000 5 C 2.412395 3.378573 2.705351 1.389411 0.000000 6 H 3.378597 4.251865 3.756403 2.130391 1.075948 7 H 2.705330 3.756350 2.555465 2.127310 1.074277 8 H 2.121417 2.437845 3.056491 1.075865 2.121450 9 C 2.019834 2.456700 2.391952 2.676333 3.146390 10 H 2.456685 2.631035 2.545761 3.479300 4.036497 11 H 2.391924 2.545752 3.106558 2.776349 3.447585 12 C 2.676303 3.479283 2.776369 2.878757 2.676450 13 C 3.146285 4.036407 3.447513 2.676359 2.019838 14 H 4.036302 5.000053 4.164653 3.479316 2.456681 15 H 3.447793 4.165117 4.022646 2.776593 2.391941 16 H 3.198863 4.042331 2.920906 3.573551 3.199097 6 7 8 9 10 6 H 0.000000 7 H 1.801353 0.000000 8 H 2.437934 3.056482 0.000000 9 C 4.036446 3.447758 3.198936 0.000000 10 H 5.000177 4.165060 4.042376 1.075951 0.000000 11 H 4.164796 4.022589 2.920946 1.074267 1.801351 12 C 3.479422 2.776605 3.573585 1.389391 2.130386 13 C 2.456737 2.391913 3.199075 2.412418 3.378625 14 H 2.631170 2.545597 4.042580 3.378594 4.251887 15 H 2.545661 3.106526 2.921324 2.705498 3.756540 16 H 4.042602 2.921269 4.423631 2.121397 2.437892 11 12 13 14 15 11 H 0.000000 12 C 2.127292 0.000000 13 C 2.705361 1.389407 0.000000 14 H 3.756418 2.130357 1.075955 0.000000 15 H 2.555642 2.127370 1.074289 1.801336 0.000000 16 H 3.056454 1.075868 2.121417 2.437839 3.056506 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 -0.976178 -1.206574 0.256887 2 1 0 -1.299673 -2.126470 -0.197859 3 1 0 -0.821980 -1.277982 1.317643 4 6 0 -1.412307 -0.000622 -0.277785 5 6 0 -0.977273 1.205820 0.256730 6 1 0 -1.301497 2.125394 -0.198160 7 1 0 -0.823251 1.277483 1.317491 8 1 0 -1.803943 -0.000881 -1.279837 9 6 0 0.977224 -1.205803 -0.256869 10 1 0 1.301427 -2.125452 0.197893 11 1 0 0.823061 -1.277343 -1.317607 12 6 0 1.412341 0.000545 0.277736 13 6 0 0.976214 1.206614 -0.256722 14 1 0 1.299639 2.126434 0.198258 15 1 0 0.822161 1.278298 -1.317489 16 1 0 1.803927 0.000640 1.279809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903802 4.0351520 2.4721916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696088411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322308 A.U. after 13 cycles Convg = 0.2103D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107590 -0.000010837 0.000048128 2 1 -0.000020545 0.000045393 -0.000001620 3 1 0.000005198 0.000023892 -0.000001299 4 6 0.000013673 -0.000067289 0.000008502 5 6 -0.000122488 -0.000015357 0.000041846 6 1 0.000012914 0.000046408 -0.000001522 7 1 -0.000002395 0.000020151 -0.000000490 8 1 0.000001454 -0.000016292 0.000010138 9 6 0.000108398 0.000014476 -0.000048872 10 1 -0.000010042 -0.000045730 -0.000001188 11 1 0.000000057 -0.000012770 -0.000001332 12 6 0.000005136 0.000051709 0.000006367 13 6 -0.000097967 0.000021397 -0.000046929 14 1 0.000010006 -0.000043767 -0.000001663 15 1 -0.000011876 -0.000027845 0.000003991 16 1 0.000000887 0.000016461 -0.000014056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122488 RMS 0.000040078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103105 RMS 0.000029994 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04644 0.00903 0.01235 0.01416 0.01486 Eigenvalues --- 0.01650 0.01949 0.02168 0.02234 0.02272 Eigenvalues --- 0.02502 0.02757 0.03234 0.03668 0.03971 Eigenvalues --- 0.04006 0.06753 0.09040 0.09630 0.10084 Eigenvalues --- 0.11411 0.11506 0.11781 0.11859 0.14718 Eigenvalues --- 0.14950 0.16925 0.17655 0.27214 0.35966 Eigenvalues --- 0.36230 0.37085 0.37868 0.38253 0.38766 Eigenvalues --- 0.39088 0.39477 0.39842 0.40102 0.45597 Eigenvalues --- 0.45950 0.495601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00151 -0.00748 -0.13915 0.36960 0.19810 R6 R7 R8 R9 R10 1 0.09672 0.11974 0.12351 0.10041 -0.03175 R11 R12 R13 R14 R15 1 0.13717 -0.00059 0.15123 -0.01476 -0.00009 R16 R17 R18 R19 R20 1 -0.11707 0.03156 0.00575 0.00672 -0.15279 R21 R22 R23 R24 R25 1 -0.36660 -0.12120 -0.10177 -0.20687 0.02174 R26 R27 R28 R29 R30 1 -0.08528 -0.00550 -0.00621 -0.13894 0.13857 R31 R32 R33 A1 A2 1 0.00059 -0.00141 0.00664 0.01785 0.05995 A3 A4 A5 A6 A7 1 0.08703 -0.00847 0.02416 -0.02300 -0.04501 A8 A9 A10 A11 A12 1 -0.07962 -0.02418 0.02626 0.04469 0.07871 A13 A14 A15 A16 A17 1 0.00816 0.02299 -0.02436 -0.05819 -0.08452 A18 D1 D2 D3 D4 1 -0.01977 0.22421 0.19676 -0.08344 -0.11089 D5 D6 D7 D8 D9 1 0.16257 -0.11784 0.18066 -0.09975 0.16878 D10 D11 D12 D13 D14 1 0.18521 -0.11390 -0.09747 0.22404 -0.07989 D15 D16 1 0.19821 -0.10573 RFO step: Lambda0=1.342377008D-10 Lambda=-2.76577920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031762 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00002 0.00000 0.00009 0.00009 2.03333 R2 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R3 2.62557 -0.00009 0.00000 -0.00013 -0.00013 2.62543 R4 3.81693 0.00003 0.00000 0.00078 0.00078 3.81772 R5 4.64246 0.00002 0.00000 0.00053 0.00053 4.64299 R6 4.52008 0.00000 0.00000 0.00061 0.00061 4.52069 R7 5.05748 0.00000 0.00000 0.00064 0.00064 5.05812 R8 4.64249 0.00003 0.00000 0.00038 0.00038 4.64287 R9 4.52013 0.00000 0.00000 0.00059 0.00059 4.52072 R10 5.24658 0.00000 0.00000 0.00099 0.00099 5.24757 R11 2.62561 -0.00010 0.00000 -0.00021 -0.00021 2.62540 R12 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R13 5.05754 -0.00001 0.00000 0.00064 0.00064 5.05818 R14 5.24654 0.00000 0.00000 0.00105 0.00105 5.24759 R15 5.44006 0.00001 0.00000 0.00044 0.00044 5.44051 R16 5.05759 -0.00001 0.00000 0.00062 0.00062 5.05820 R17 5.24700 -0.00001 0.00000 0.00070 0.00070 5.24770 R18 2.03325 0.00002 0.00000 0.00007 0.00007 2.03331 R19 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R20 5.05776 -0.00002 0.00000 0.00047 0.00047 5.05823 R21 3.81694 0.00003 0.00000 0.00086 0.00086 3.81780 R22 4.64245 0.00003 0.00000 0.00048 0.00048 4.64293 R23 4.52011 0.00000 0.00000 0.00066 0.00066 4.52078 R24 4.64256 0.00002 0.00000 0.00048 0.00048 4.64304 R25 5.24702 -0.00001 0.00000 0.00063 0.00063 5.24765 R26 4.52006 0.00000 0.00000 0.00065 0.00065 4.52071 R27 2.03325 0.00002 0.00000 0.00005 0.00005 2.03330 R28 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R29 2.62557 -0.00009 0.00000 -0.00015 -0.00015 2.62541 R30 2.62560 -0.00010 0.00000 -0.00019 -0.00019 2.62541 R31 2.03310 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R32 2.03326 0.00002 0.00000 0.00006 0.00006 2.03332 R33 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03003 A1 1.98630 0.00002 0.00000 0.00014 0.00014 1.98645 A2 2.07723 -0.00002 0.00000 -0.00016 -0.00016 2.07707 A3 2.07457 0.00001 0.00000 0.00016 0.00016 2.07473 A4 2.10289 -0.00001 0.00000 0.00016 0.00016 2.10305 A5 2.06290 0.00000 0.00000 -0.00006 -0.00006 2.06284 A6 2.06292 0.00000 0.00000 -0.00008 -0.00008 2.06284 A7 2.07729 -0.00003 0.00000 -0.00024 -0.00024 2.07706 A8 2.07451 0.00002 0.00000 0.00023 0.00023 2.07474 A9 1.98630 0.00002 0.00000 0.00016 0.00016 1.98646 A10 1.98631 0.00002 0.00000 0.00015 0.00015 1.98646 A11 2.07731 -0.00003 0.00000 -0.00027 -0.00027 2.07704 A12 2.07452 0.00002 0.00000 0.00021 0.00021 2.07473 A13 2.10293 -0.00001 0.00000 0.00014 0.00014 2.10307 A14 2.06286 0.00000 0.00000 -0.00004 -0.00004 2.06282 A15 2.06287 0.00000 0.00000 -0.00003 -0.00003 2.06284 A16 2.07723 -0.00003 0.00000 -0.00018 -0.00018 2.07706 A17 2.07460 0.00000 0.00000 0.00013 0.00013 2.07473 A18 1.98624 0.00002 0.00000 0.00023 0.00023 1.98647 D1 -3.10314 0.00004 0.00000 0.00051 0.00051 -3.10263 D2 -0.31627 0.00001 0.00000 0.00056 0.00056 -0.31571 D3 0.62506 0.00002 0.00000 0.00020 0.00020 0.62526 D4 -2.87126 0.00000 0.00000 0.00025 0.00025 -2.87101 D5 3.10303 -0.00004 0.00000 -0.00040 -0.00040 3.10263 D6 -0.62517 -0.00003 0.00000 -0.00008 -0.00008 -0.62524 D7 0.31617 -0.00001 0.00000 -0.00046 -0.00046 0.31572 D8 2.87116 0.00000 0.00000 -0.00013 -0.00013 2.87103 D9 -3.10299 0.00003 0.00000 0.00030 0.00030 -3.10269 D10 -0.31629 0.00001 0.00000 0.00051 0.00051 -0.31578 D11 0.62513 0.00002 0.00000 0.00009 0.00009 0.62523 D12 -2.87135 0.00000 0.00000 0.00030 0.00030 -2.87105 D13 3.10291 -0.00003 0.00000 -0.00035 -0.00035 3.10257 D14 -0.62535 -0.00002 0.00000 0.00007 0.00007 -0.62529 D15 0.31622 -0.00001 0.00000 -0.00055 -0.00055 0.31566 D16 2.87114 0.00000 0.00000 -0.00014 -0.00014 2.87100 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-1.382201D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4567 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3919 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6763 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4567 -DE/DX = 0.0 ! ! R9 R(3,9) 2.392 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7764 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R12 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6763 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7763 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8788 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6764 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7766 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0759 -DE/DX = 0.0 ! ! R19 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6764 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0198 -DE/DX = 0.0 ! ! R22 R(5,14) 2.4567 -DE/DX = 0.0 ! ! R23 R(5,15) 2.3919 -DE/DX = 0.0 ! ! R24 R(6,13) 2.4567 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(7,13) 2.3919 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.3894 -DE/DX = -0.0001 ! ! R31 R(12,16) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8069 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0167 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.487 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1953 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1966 -DE/DX = 0.0 ! ! A7 A(4,5,6) 119.0202 -DE/DX = 0.0 ! ! A8 A(4,5,7) 118.8606 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8067 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8071 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0212 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8615 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.4891 -DE/DX = 0.0 ! ! A14 A(9,12,16) 118.1932 -DE/DX = 0.0 ! ! A15 A(13,12,16) 118.1937 -DE/DX = 0.0 ! ! A16 A(12,13,14) 119.0168 -DE/DX = 0.0 ! ! A17 A(12,13,15) 118.8657 -DE/DX = 0.0 ! ! A18 A(14,13,15) 113.8034 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7967 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -18.1211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8133 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.511 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 177.7907 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -35.8194 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 18.1153 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 164.5052 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7882 -DE/DX = 0.0 ! ! D10 D(10,9,12,16) -18.1222 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.8176 -DE/DX = 0.0 ! ! D12 D(11,9,12,16) -164.5164 -DE/DX = 0.0 ! ! D13 D(9,12,13,14) 177.7839 -DE/DX = 0.0 ! ! D14 D(9,12,13,15) -35.8301 -DE/DX = 0.0 ! ! D15 D(16,12,13,14) 18.118 -DE/DX = 0.0 ! ! D16 D(16,12,13,15) 164.504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076960 0.268267 2.136104 2 1 0 -1.989690 0.801053 2.337881 3 1 0 -1.143718 -0.789112 2.313791 4 6 0 0.137908 0.908485 2.347343 5 6 0 1.334025 0.265426 2.053669 6 1 0 2.259685 0.796037 2.192481 7 1 0 1.410257 -0.792101 2.226579 8 1 0 0.141506 1.982149 2.416038 9 6 0 -1.146093 0.164439 0.120126 10 1 0 -2.071828 -0.366043 -0.018702 11 1 0 -1.222197 1.221987 -0.052646 12 6 0 0.049929 -0.478730 -0.173596 13 6 0 1.264915 0.161283 0.037702 14 1 0 2.177574 -0.371704 -0.163935 15 1 0 1.331945 1.218627 -0.140137 16 1 0 0.046169 -1.552399 -0.242232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 H 1.074281 1.801353 0.000000 4 C 1.389390 2.130330 2.127328 0.000000 5 C 2.412395 3.378573 2.705351 1.389411 0.000000 6 H 3.378597 4.251865 3.756403 2.130391 1.075948 7 H 2.705330 3.756350 2.555465 2.127310 1.074277 8 H 2.121417 2.437845 3.056491 1.075865 2.121450 9 C 2.019834 2.456700 2.391952 2.676333 3.146390 10 H 2.456685 2.631035 2.545761 3.479300 4.036497 11 H 2.391924 2.545752 3.106558 2.776349 3.447585 12 C 2.676303 3.479283 2.776369 2.878757 2.676450 13 C 3.146285 4.036407 3.447513 2.676359 2.019838 14 H 4.036302 5.000053 4.164653 3.479316 2.456681 15 H 3.447793 4.165117 4.022646 2.776593 2.391941 16 H 3.198863 4.042331 2.920906 3.573551 3.199097 6 7 8 9 10 6 H 0.000000 7 H 1.801353 0.000000 8 H 2.437934 3.056482 0.000000 9 C 4.036446 3.447758 3.198936 0.000000 10 H 5.000177 4.165060 4.042376 1.075951 0.000000 11 H 4.164796 4.022589 2.920946 1.074267 1.801351 12 C 3.479422 2.776605 3.573585 1.389391 2.130386 13 C 2.456737 2.391913 3.199075 2.412418 3.378625 14 H 2.631170 2.545597 4.042580 3.378594 4.251887 15 H 2.545661 3.106526 2.921324 2.705498 3.756540 16 H 4.042602 2.921269 4.423631 2.121397 2.437892 11 12 13 14 15 11 H 0.000000 12 C 2.127292 0.000000 13 C 2.705361 1.389407 0.000000 14 H 3.756418 2.130357 1.075955 0.000000 15 H 2.555642 2.127370 1.074289 1.801336 0.000000 16 H 3.056454 1.075868 2.121417 2.437839 3.056506 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 -0.976178 -1.206574 0.256887 2 1 0 -1.299673 -2.126470 -0.197859 3 1 0 -0.821980 -1.277982 1.317643 4 6 0 -1.412307 -0.000622 -0.277785 5 6 0 -0.977273 1.205820 0.256730 6 1 0 -1.301497 2.125394 -0.198160 7 1 0 -0.823251 1.277483 1.317491 8 1 0 -1.803943 -0.000881 -1.279837 9 6 0 0.977224 -1.205803 -0.256869 10 1 0 1.301427 -2.125452 0.197893 11 1 0 0.823061 -1.277343 -1.317607 12 6 0 1.412341 0.000545 0.277736 13 6 0 0.976214 1.206614 -0.256722 14 1 0 1.299639 2.126434 0.198258 15 1 0 0.822161 1.278298 -1.317489 16 1 0 1.803927 0.000640 1.279809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903802 4.0351520 2.4721916 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03218 -0.95527 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74768 -0.65470 -0.63080 -0.60681 Alpha occ. eigenvalues -- -0.57215 -0.52888 -0.50792 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33725 -0.28095 Alpha virt. eigenvalues -- 0.14403 0.20696 0.28006 0.28802 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33093 0.34112 0.37760 0.38016 Alpha virt. eigenvalues -- 0.38452 0.38825 0.41863 0.53025 0.53977 Alpha virt. eigenvalues -- 0.57307 0.57344 0.87998 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93612 0.97946 0.98261 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07485 1.09161 1.12125 1.14710 1.20023 Alpha virt. eigenvalues -- 1.26124 1.28934 1.29568 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34288 1.38375 1.40631 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45984 1.48865 1.61256 1.62737 1.67666 Alpha virt. eigenvalues -- 1.77705 1.95872 2.00078 2.28228 2.30850 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373416 0.387631 0.397076 0.438480 -0.112873 0.003384 2 H 0.387631 0.471710 -0.024087 -0.044445 0.003384 -0.000062 3 H 0.397076 -0.024087 0.474448 -0.049723 0.000552 -0.000042 4 C 0.438480 -0.044445 -0.049723 5.303846 0.438464 -0.044438 5 C -0.112873 0.003384 0.000552 0.438464 5.373376 0.387630 6 H 0.003384 -0.000062 -0.000042 -0.044438 0.387630 0.471710 7 H 0.000552 -0.000042 0.001857 -0.049729 0.397074 -0.024088 8 H -0.042370 -0.002375 0.002274 0.407670 -0.042365 -0.002374 9 C 0.093260 -0.010561 -0.021038 -0.055902 -0.018434 0.000187 10 H -0.010562 -0.000293 -0.000564 0.001085 0.000187 0.000000 11 H -0.021039 -0.000564 0.000961 -0.006400 0.000461 -0.000011 12 C -0.055910 0.001085 -0.006400 -0.052731 -0.055889 0.001085 13 C -0.018439 0.000187 0.000461 -0.055899 0.093280 -0.010560 14 H 0.000187 0.000000 -0.000011 0.001085 -0.010562 -0.000293 15 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021038 -0.000564 16 H 0.000216 -0.000016 0.000399 0.000010 0.000217 -0.000016 7 8 9 10 11 12 1 C 0.000552 -0.042370 0.093260 -0.010562 -0.021039 -0.055910 2 H -0.000042 -0.002375 -0.010561 -0.000293 -0.000564 0.001085 3 H 0.001857 0.002274 -0.021038 -0.000564 0.000961 -0.006400 4 C -0.049729 0.407670 -0.055902 0.001085 -0.006400 -0.052731 5 C 0.397074 -0.042365 -0.018434 0.000187 0.000461 -0.055889 6 H -0.024088 -0.002374 0.000187 0.000000 -0.000011 0.001085 7 H 0.474452 0.002274 0.000461 -0.000011 -0.000005 -0.006396 8 H 0.002274 0.468737 0.000216 -0.000016 0.000399 0.000011 9 C 0.000461 0.000216 5.373404 0.387630 0.397073 0.438474 10 H -0.000011 -0.000016 0.387630 0.471702 -0.024087 -0.044436 11 H -0.000005 0.000399 0.397073 -0.024087 0.474451 -0.049728 12 C -0.006396 0.000011 0.438474 -0.044436 -0.049728 5.303826 13 C -0.021039 0.000217 -0.112866 0.003384 0.000553 0.438482 14 H -0.000564 -0.000016 0.003384 -0.000062 -0.000042 -0.044443 15 H 0.000961 0.000399 0.000552 -0.000042 0.001857 -0.049717 16 H 0.000399 0.000004 -0.042376 -0.002375 0.002274 0.407672 13 14 15 16 1 C -0.018439 0.000187 0.000461 0.000216 2 H 0.000187 0.000000 -0.000011 -0.000016 3 H 0.000461 -0.000011 -0.000005 0.000399 4 C -0.055899 0.001085 -0.006398 0.000010 5 C 0.093280 -0.010562 -0.021038 0.000217 6 H -0.010560 -0.000293 -0.000564 -0.000016 7 H -0.021039 -0.000564 0.000961 0.000399 8 H 0.000217 -0.000016 0.000399 0.000004 9 C -0.112866 0.003384 0.000552 -0.042376 10 H 0.003384 -0.000062 -0.000042 -0.002375 11 H 0.000553 -0.000042 0.001857 0.002274 12 C 0.438482 -0.044443 -0.049717 0.407672 13 C 5.373374 0.387628 0.397070 -0.042372 14 H 0.387628 0.471728 -0.024092 -0.002376 15 H 0.397070 -0.024092 0.474459 0.002274 16 H -0.042372 -0.002376 0.002274 0.468759 Mulliken atomic charges: 1 1 C -0.433470 2 H 0.218459 3 H 0.223842 4 C -0.224976 5 C -0.433464 6 H 0.218453 7 H 0.223845 8 H 0.207316 9 C -0.433463 10 H 0.218461 11 H 0.223846 12 C -0.224982 13 C -0.433459 14 H 0.218450 15 H 0.223836 16 H 0.207306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 H 0.000000 3 H 0.000000 4 C -0.017660 5 C 0.008834 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008844 10 H 0.000000 11 H 0.000000 12 C -0.017676 13 C 0.008827 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3789 YY= -35.6394 ZZ= -36.8780 XY= -0.0039 XZ= 2.0243 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3260 ZZ= 2.0874 XY= -0.0039 XZ= 2.0243 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0011 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0006 XXZ= -0.0003 XZZ= -0.0004 YZZ= 0.0004 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5173 YYYY= -308.1959 ZZZZ= -86.5106 XXXY= -0.0266 XXXZ= 13.2245 YYYX= -0.0098 YYYZ= 0.0045 ZZZX= 2.6562 ZZZY= 0.0008 XXYY= -111.4554 XXZZ= -73.4467 YYZZ= -68.8380 XXYZ= 0.0022 YYXZ= 4.0195 ZZXY= -0.0005 N-N= 2.317696088411D+02 E-N=-1.001879391616D+03 KE= 2.312261977192D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Allyl_Chair_Guess_1_TS_OPT _v1_kga08||0,1|C,-1.0769595059,0.2682672031,2.1361039762|H,-1.98969007 78,0.8010528217,2.3378809921|H,-1.1437180156,-0.7891115827,2.313791114 |C,0.1379081864,0.9084848197,2.3473431551|C,1.3340248097,0.2654261915, 2.0536693692|H,2.2596851869,0.7960369502,2.1924809745|H,1.4102567754,- 0.7921007068,2.2265787476|H,0.1415055217,1.9821486649,2.4160375976|C,- 1.1460925181,0.1644391837,0.1201255049|H,-2.071827844,-0.3660429773,-0 .0187022626|H,-1.2221965718,1.2219867911,-0.0526460106|C,0.0499290892, -0.4787296952,-0.173596382|C,1.2649145392,0.1612827883,0.0377018542|H, 2.1775741971,-0.3717041459,-0.163934849|H,1.3319447782,1.2186274952,-0 .1401366128|H,0.0461692693,-1.5523992216,-0.2422316581||Version=IA32W- G03RevE.01|State=1-A|HF=-231.6193223|RMSD=2.103e-009|RMSF=4.008e-005|T hermal=0.|Dipole=-0.0000556,0.0000305,0.0001085|PG=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:00:25 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ----------------------------------- Allyl_Chair_Guess_1_TS_OPT_v1_kga08 ----------------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08.chk Charge = 0 Multiplicity = 1 C,0,-1.0769595059,0.2682672031,2.1361039762 H,0,-1.9896900778,0.8010528217,2.3378809921 H,0,-1.1437180156,-0.7891115827,2.313791114 C,0,0.1379081864,0.9084848197,2.3473431551 C,0,1.3340248097,0.2654261915,2.0536693692 H,0,2.2596851869,0.7960369502,2.1924809745 H,0,1.4102567754,-0.7921007068,2.2265787476 H,0,0.1415055217,1.9821486649,2.4160375976 C,0,-1.1460925181,0.1644391837,0.1201255049 H,0,-2.071827844,-0.3660429773,-0.0187022626 H,0,-1.2221965718,1.2219867911,-0.0526460106 C,0,0.0499290892,-0.4787296952,-0.173596382 C,0,1.2649145392,0.1612827883,0.0377018542 H,0,2.1775741971,-0.3717041459,-0.163934849 H,0,1.3319447782,1.2186274952,-0.1401366128 H,0,0.0461692693,-1.5523992216,-0.2422316581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4567 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3919 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6763 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4567 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.392 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7764 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6763 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7763 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8788 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6764 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7766 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6764 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0198 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.4567 calculate D2E/DX2 analytically ! ! R23 R(5,15) 2.3919 calculate D2E/DX2 analytically ! ! R24 R(6,13) 2.4567 calculate D2E/DX2 analytically ! ! R25 R(7,12) 2.7766 calculate D2E/DX2 analytically ! ! R26 R(7,13) 2.3919 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0167 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8639 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.487 calculate D2E/DX2 analytically ! ! A5 A(1,4,8) 118.1953 calculate D2E/DX2 analytically ! ! A6 A(5,4,8) 118.1966 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 119.0202 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 118.8606 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.8067 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8071 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 119.0212 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.8615 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 120.4891 calculate D2E/DX2 analytically ! ! A14 A(9,12,16) 118.1932 calculate D2E/DX2 analytically ! ! A15 A(13,12,16) 118.1937 calculate D2E/DX2 analytically ! ! A16 A(12,13,14) 119.0168 calculate D2E/DX2 analytically ! ! A17 A(12,13,15) 118.8657 calculate D2E/DX2 analytically ! ! A18 A(14,13,15) 113.8034 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7967 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,8) -18.1211 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.8133 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,8) -164.511 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 177.7907 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,7) -35.8194 calculate D2E/DX2 analytically ! ! D7 D(8,4,5,6) 18.1153 calculate D2E/DX2 analytically ! ! D8 D(8,4,5,7) 164.5052 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -177.7882 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,16) -18.1222 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 35.8176 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,16) -164.5164 calculate D2E/DX2 analytically ! ! D13 D(9,12,13,14) 177.7839 calculate D2E/DX2 analytically ! ! D14 D(9,12,13,15) -35.8301 calculate D2E/DX2 analytically ! ! D15 D(16,12,13,14) 18.118 calculate D2E/DX2 analytically ! ! D16 D(16,12,13,15) 164.504 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076960 0.268267 2.136104 2 1 0 -1.989690 0.801053 2.337881 3 1 0 -1.143718 -0.789112 2.313791 4 6 0 0.137908 0.908485 2.347343 5 6 0 1.334025 0.265426 2.053669 6 1 0 2.259685 0.796037 2.192481 7 1 0 1.410257 -0.792101 2.226579 8 1 0 0.141506 1.982149 2.416038 9 6 0 -1.146093 0.164439 0.120126 10 1 0 -2.071828 -0.366043 -0.018702 11 1 0 -1.222197 1.221987 -0.052646 12 6 0 0.049929 -0.478730 -0.173596 13 6 0 1.264915 0.161283 0.037702 14 1 0 2.177574 -0.371704 -0.163935 15 1 0 1.331945 1.218627 -0.140137 16 1 0 0.046169 -1.552399 -0.242232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 H 1.074281 1.801353 0.000000 4 C 1.389390 2.130330 2.127328 0.000000 5 C 2.412395 3.378573 2.705351 1.389411 0.000000 6 H 3.378597 4.251865 3.756403 2.130391 1.075948 7 H 2.705330 3.756350 2.555465 2.127310 1.074277 8 H 2.121417 2.437845 3.056491 1.075865 2.121450 9 C 2.019834 2.456700 2.391952 2.676333 3.146390 10 H 2.456685 2.631035 2.545761 3.479300 4.036497 11 H 2.391924 2.545752 3.106558 2.776349 3.447585 12 C 2.676303 3.479283 2.776369 2.878757 2.676450 13 C 3.146285 4.036407 3.447513 2.676359 2.019838 14 H 4.036302 5.000053 4.164653 3.479316 2.456681 15 H 3.447793 4.165117 4.022646 2.776593 2.391941 16 H 3.198863 4.042331 2.920906 3.573551 3.199097 6 7 8 9 10 6 H 0.000000 7 H 1.801353 0.000000 8 H 2.437934 3.056482 0.000000 9 C 4.036446 3.447758 3.198936 0.000000 10 H 5.000177 4.165060 4.042376 1.075951 0.000000 11 H 4.164796 4.022589 2.920946 1.074267 1.801351 12 C 3.479422 2.776605 3.573585 1.389391 2.130386 13 C 2.456737 2.391913 3.199075 2.412418 3.378625 14 H 2.631170 2.545597 4.042580 3.378594 4.251887 15 H 2.545661 3.106526 2.921324 2.705498 3.756540 16 H 4.042602 2.921269 4.423631 2.121397 2.437892 11 12 13 14 15 11 H 0.000000 12 C 2.127292 0.000000 13 C 2.705361 1.389407 0.000000 14 H 3.756418 2.130357 1.075955 0.000000 15 H 2.555642 2.127370 1.074289 1.801336 0.000000 16 H 3.056454 1.075868 2.121417 2.437839 3.056506 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 -0.976178 -1.206574 0.256887 2 1 0 -1.299673 -2.126470 -0.197859 3 1 0 -0.821980 -1.277982 1.317643 4 6 0 -1.412307 -0.000622 -0.277785 5 6 0 -0.977273 1.205820 0.256730 6 1 0 -1.301497 2.125394 -0.198160 7 1 0 -0.823251 1.277483 1.317491 8 1 0 -1.803943 -0.000881 -1.279837 9 6 0 0.977224 -1.205803 -0.256869 10 1 0 1.301427 -2.125452 0.197893 11 1 0 0.823061 -1.277343 -1.317607 12 6 0 1.412341 0.000545 0.277736 13 6 0 0.976214 1.206614 -0.256722 14 1 0 1.299639 2.126434 0.198258 15 1 0 0.822161 1.278298 -1.317489 16 1 0 1.803927 0.000640 1.279809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903802 4.0351520 2.4721916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7696088411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CHAIR_BOAT\Allyl_Chair_Guess_1_TS_OPT_v1_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322308 A.U. after 1 cycles Convg = 0.1043D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 9.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03218 -0.95527 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74768 -0.65470 -0.63080 -0.60681 Alpha occ. eigenvalues -- -0.57215 -0.52888 -0.50792 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33725 -0.28095 Alpha virt. eigenvalues -- 0.14403 0.20696 0.28006 0.28802 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33093 0.34112 0.37760 0.38016 Alpha virt. eigenvalues -- 0.38452 0.38825 0.41863 0.53025 0.53977 Alpha virt. eigenvalues -- 0.57307 0.57344 0.87998 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93612 0.97946 0.98261 1.06957 1.07130 Alpha virt. eigenvalues -- 1.07485 1.09161 1.12125 1.14710 1.20023 Alpha virt. eigenvalues -- 1.26124 1.28934 1.29568 1.31544 1.33180 Alpha virt. eigenvalues -- 1.34288 1.38375 1.40631 1.41958 1.43381 Alpha virt. eigenvalues -- 1.45984 1.48865 1.61256 1.62737 1.67666 Alpha virt. eigenvalues -- 1.77705 1.95872 2.00078 2.28228 2.30850 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373416 0.387631 0.397076 0.438480 -0.112873 0.003384 2 H 0.387631 0.471710 -0.024087 -0.044445 0.003384 -0.000062 3 H 0.397076 -0.024087 0.474448 -0.049723 0.000552 -0.000042 4 C 0.438480 -0.044445 -0.049723 5.303846 0.438464 -0.044438 5 C -0.112873 0.003384 0.000552 0.438464 5.373376 0.387630 6 H 0.003384 -0.000062 -0.000042 -0.044438 0.387630 0.471710 7 H 0.000552 -0.000042 0.001857 -0.049729 0.397074 -0.024088 8 H -0.042370 -0.002375 0.002274 0.407670 -0.042365 -0.002374 9 C 0.093260 -0.010561 -0.021038 -0.055902 -0.018434 0.000187 10 H -0.010562 -0.000293 -0.000564 0.001085 0.000187 0.000000 11 H -0.021039 -0.000564 0.000961 -0.006400 0.000461 -0.000011 12 C -0.055910 0.001085 -0.006400 -0.052731 -0.055889 0.001085 13 C -0.018439 0.000187 0.000461 -0.055899 0.093280 -0.010560 14 H 0.000187 0.000000 -0.000011 0.001085 -0.010562 -0.000293 15 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021038 -0.000564 16 H 0.000216 -0.000016 0.000399 0.000010 0.000217 -0.000016 7 8 9 10 11 12 1 C 0.000552 -0.042370 0.093260 -0.010562 -0.021039 -0.055910 2 H -0.000042 -0.002375 -0.010561 -0.000293 -0.000564 0.001085 3 H 0.001857 0.002274 -0.021038 -0.000564 0.000961 -0.006400 4 C -0.049729 0.407670 -0.055902 0.001085 -0.006400 -0.052731 5 C 0.397074 -0.042365 -0.018434 0.000187 0.000461 -0.055889 6 H -0.024088 -0.002374 0.000187 0.000000 -0.000011 0.001085 7 H 0.474452 0.002274 0.000461 -0.000011 -0.000005 -0.006396 8 H 0.002274 0.468737 0.000216 -0.000016 0.000399 0.000011 9 C 0.000461 0.000216 5.373404 0.387630 0.397073 0.438474 10 H -0.000011 -0.000016 0.387630 0.471702 -0.024087 -0.044436 11 H -0.000005 0.000399 0.397073 -0.024087 0.474451 -0.049728 12 C -0.006396 0.000011 0.438474 -0.044436 -0.049728 5.303826 13 C -0.021039 0.000217 -0.112866 0.003384 0.000553 0.438482 14 H -0.000564 -0.000016 0.003384 -0.000062 -0.000042 -0.044443 15 H 0.000961 0.000399 0.000552 -0.000042 0.001857 -0.049717 16 H 0.000399 0.000004 -0.042376 -0.002375 0.002274 0.407672 13 14 15 16 1 C -0.018439 0.000187 0.000461 0.000216 2 H 0.000187 0.000000 -0.000011 -0.000016 3 H 0.000461 -0.000011 -0.000005 0.000399 4 C -0.055899 0.001085 -0.006398 0.000010 5 C 0.093280 -0.010562 -0.021038 0.000217 6 H -0.010560 -0.000293 -0.000564 -0.000016 7 H -0.021039 -0.000564 0.000961 0.000399 8 H 0.000217 -0.000016 0.000399 0.000004 9 C -0.112866 0.003384 0.000552 -0.042376 10 H 0.003384 -0.000062 -0.000042 -0.002375 11 H 0.000553 -0.000042 0.001857 0.002274 12 C 0.438482 -0.044443 -0.049717 0.407672 13 C 5.373374 0.387628 0.397070 -0.042372 14 H 0.387628 0.471728 -0.024092 -0.002376 15 H 0.397070 -0.024092 0.474459 0.002274 16 H -0.042372 -0.002376 0.002274 0.468759 Mulliken atomic charges: 1 1 C -0.433470 2 H 0.218459 3 H 0.223842 4 C -0.224976 5 C -0.433464 6 H 0.218453 7 H 0.223845 8 H 0.207316 9 C -0.433463 10 H 0.218461 11 H 0.223846 12 C -0.224982 13 C -0.433459 14 H 0.218450 15 H 0.223836 16 H 0.207306 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 H 0.000000 3 H 0.000000 4 C -0.017660 5 C 0.008834 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008844 10 H 0.000000 11 H 0.000000 12 C -0.017676 13 C 0.008827 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084222 2 H 0.018123 3 H -0.009758 4 C -0.212697 5 C 0.084251 6 H 0.018115 7 H -0.009759 8 H 0.027493 9 C 0.084288 10 H 0.018124 11 H -0.009762 12 C -0.212734 13 C 0.084276 14 H 0.018101 15 H -0.009768 16 H 0.027485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092587 2 H 0.000000 3 H 0.000000 4 C -0.185204 5 C 0.092607 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092650 10 H 0.000000 11 H 0.000000 12 C -0.185249 13 C 0.092609 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8076 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3789 YY= -35.6394 ZZ= -36.8780 XY= -0.0039 XZ= 2.0243 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3260 ZZ= 2.0874 XY= -0.0039 XZ= 2.0243 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0011 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0006 XXZ= -0.0003 XZZ= -0.0004 YZZ= 0.0004 YYZ= 0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5173 YYYY= -308.1959 ZZZZ= -86.5106 XXXY= -0.0266 XXXZ= 13.2245 YYYX= -0.0098 YYYZ= 0.0045 ZZZX= 2.6562 ZZZY= 0.0008 XXYY= -111.4554 XXZZ= -73.4467 YYZZ= -68.8380 XXYZ= 0.0022 YYXZ= 4.0195 ZZXY= -0.0005 N-N= 2.317696088411D+02 E-N=-1.001879391625D+03 KE= 2.312261977289D+02 Exact polarizability: 64.162 -0.004 70.930 5.813 0.002 49.767 Approx polarizability: 63.881 -0.003 69.177 7.408 0.003 45.882 Full mass-weighted force constant matrix: Low frequencies --- -818.0359 -3.2463 0.0005 0.0008 0.0010 3.8199 Low frequencies --- 8.4839 209.7534 396.3377 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0653918 2.5588163 0.4534259 Diagonal vibrational hyperpolarizability: -0.0113607 0.0066639 -0.0032538 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 -- -818.0359 209.7534 396.3377 Red. masses -- 9.8907 2.2185 6.7669 Frc consts -- 3.8996 0.0575 0.6263 IR Inten -- 5.9019 1.5771 0.0000 Raman Activ -- 0.0000 0.0000 16.8553 Depolar (P) -- 0.4907 0.3754 0.3868 Depolar (U) -- 0.6584 0.5459 0.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.3344 422.1806 497.1560 Red. masses -- 4.3762 1.9980 1.8036 Frc consts -- 0.4534 0.2098 0.2627 IR Inten -- 0.0000 6.3458 0.0000 Raman Activ -- 17.1914 0.0000 3.8720 Depolar (P) -- 0.7500 0.7364 0.5413 Depolar (U) -- 0.8571 0.8482 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 8 9 A A A Frequencies -- 528.2096 575.0783 876.1941 Red. masses -- 1.5772 2.6375 1.6034 Frc consts -- 0.2593 0.5139 0.7252 IR Inten -- 1.2983 0.0000 172.4671 Raman Activ -- 0.0000 36.2971 0.0005 Depolar (P) -- 0.7368 0.7496 0.7274 Depolar (U) -- 0.8485 0.8569 0.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 7 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 15 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 16 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 10 11 12 A A A Frequencies -- 876.6972 905.2301 909.6644 Red. masses -- 1.3912 1.1818 1.1450 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0094 30.2719 0.0001 Raman Activ -- 9.7370 0.0000 0.7440 Depolar (P) -- 0.7219 0.7174 0.7500 Depolar (U) -- 0.8385 0.8355 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 -0.30 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 7 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 15 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.2063 1086.8388 1096.9900 Red. masses -- 1.2975 1.9485 1.2742 Frc consts -- 0.7941 1.3560 0.9034 IR Inten -- 3.4369 0.0000 38.2116 Raman Activ -- 0.0000 36.6502 0.0000 Depolar (P) -- 0.2049 0.1281 0.0998 Depolar (U) -- 0.3401 0.2270 0.1815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 9 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 15 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 16 17 18 A A A Frequencies -- 1107.3883 1135.1109 1137.5502 Red. masses -- 1.0522 1.7023 1.0263 Frc consts -- 0.7603 1.2923 0.7824 IR Inten -- 0.0000 4.3602 2.7807 Raman Activ -- 3.5759 0.0000 0.0000 Depolar (P) -- 0.7500 0.2243 0.3939 Depolar (U) -- 0.8571 0.3664 0.5652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 3 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.05 7 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 8 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 9 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.26 0.16 0.10 0.31 0.27 0.09 -0.24 -0.12 -0.05 11 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 15 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.8865 1222.2488 1247.5720 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0373 12.7165 7.6896 Depolar (P) -- 0.6660 0.0875 0.7500 Depolar (U) -- 0.7995 0.1610 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.06 0.09 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 8 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.06 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 16 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.4047 1367.5810 1391.4502 Red. masses -- 1.3419 1.4599 1.8713 Frc consts -- 1.2700 1.6087 2.1347 IR Inten -- 6.2170 2.9455 0.0000 Raman Activ -- 0.0000 0.0000 23.9167 Depolar (P) -- 0.7427 0.5898 0.2114 Depolar (U) -- 0.8523 0.7420 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.6097 1414.3029 1575.0088 Red. masses -- 1.3666 1.9622 1.4011 Frc consts -- 1.6044 2.3125 2.0479 IR Inten -- 0.0000 1.1637 4.8889 Raman Activ -- 26.1180 0.0006 0.0000 Depolar (P) -- 0.7500 0.7479 0.7192 Depolar (U) -- 0.8571 0.8558 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.8496 1677.6161 1679.4190 Red. masses -- 1.2450 1.4306 1.2227 Frc consts -- 1.8917 2.3722 2.0318 IR Inten -- 0.0000 0.2015 11.5610 Raman Activ -- 18.2897 0.0000 0.0004 Depolar (P) -- 0.7500 0.6120 0.7469 Depolar (U) -- 0.8571 0.7593 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 3 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 7 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 -0.07 0.33 -0.05 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.01 0.11 -0.34 0.03 -0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 14 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 16 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 31 32 33 A A A Frequencies -- 1680.6572 1731.6373 3299.3474 Red. masses -- 1.2181 2.5091 1.0604 Frc consts -- 2.0273 4.4329 6.8009 IR Inten -- 0.0003 0.0000 19.1487 Raman Activ -- 18.7431 3.2932 0.2071 Depolar (P) -- 0.7471 0.7500 0.7380 Depolar (U) -- 0.8552 0.8571 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.30 0.15 3 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 6 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.34 0.17 7 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 8 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.30 0.15 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 14 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.12 0.34 0.18 15 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 16 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 34 35 36 A A A Frequencies -- 3299.7968 3304.1074 3306.1306 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7928 6.8403 6.8076 IR Inten -- 0.0808 0.0072 41.9208 Raman Activ -- 48.0523 147.6211 0.0208 Depolar (P) -- 0.7499 0.2712 0.3908 Depolar (U) -- 0.8571 0.4267 0.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.12 0.34 0.18 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 3 1 -0.06 0.01 -0.34 0.04 -0.01 0.23 0.06 -0.02 0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 -0.10 0.30 -0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 7 1 0.05 0.01 0.30 0.04 0.01 0.24 -0.06 -0.02 -0.34 8 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.00 9 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 10 1 0.12 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 11 1 -0.06 -0.01 -0.34 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 14 1 -0.10 -0.30 -0.16 0.10 0.29 0.15 -0.11 -0.30 -0.16 15 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.02 0.33 16 1 -0.01 0.00 -0.02 -0.14 0.00 -0.36 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3316.7188 3319.3079 3372.4572 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0499 7.0337 7.4692 IR Inten -- 26.4796 0.0006 6.4316 Raman Activ -- 0.0062 320.6828 0.0080 Depolar (P) -- 0.1254 0.1411 0.6209 Depolar (U) -- 0.2228 0.2473 0.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 0.04 -0.01 0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 4 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 7 1 0.04 0.01 0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 8 1 -0.23 0.00 -0.57 0.21 0.00 0.52 0.00 0.00 0.00 9 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 1 -0.02 0.08 -0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 11 1 0.04 0.01 0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 12 6 0.02 0.00 0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 -0.02 -0.07 -0.04 -0.04 -0.12 -0.06 0.10 0.30 0.14 15 1 0.04 -0.01 0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0823 3378.4177 3382.9252 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4889 7.4995 IR Inten -- 0.0014 0.0031 43.1616 Raman Activ -- 125.3239 93.9823 0.0089 Depolar (P) -- 0.6395 0.7480 0.7053 Depolar (U) -- 0.7801 0.8559 0.8272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.05 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.11 0.32 0.15 -0.08 -0.24 -0.12 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.39 -0.05 0.02 -0.33 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.03 -0.01 0.02 -0.05 0.01 -0.02 0.04 6 1 0.08 -0.25 0.12 0.11 -0.31 0.15 -0.09 0.27 -0.13 7 1 0.05 0.02 0.30 0.06 0.03 0.41 -0.06 -0.03 -0.36 8 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 9 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 10 1 -0.09 0.26 -0.12 -0.10 0.31 -0.15 -0.09 0.27 -0.13 11 1 -0.05 -0.02 -0.31 -0.06 -0.03 -0.41 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.11 -0.31 -0.15 0.08 0.25 0.12 -0.09 -0.27 -0.13 15 1 -0.06 0.03 -0.38 0.05 -0.02 0.33 -0.05 0.03 -0.36 16 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.15724 447.25483 730.01671 X 0.99990 -0.00025 0.01380 Y 0.00025 1.00000 0.00001 Z -0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19366 0.11865 Rotational constants (GHZ): 4.59038 4.03515 2.47219 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.79 570.24 603.33 607.42 715.30 (Kelvin) 759.97 827.41 1260.65 1261.37 1302.42 1308.80 1466.41 1563.72 1578.32 1593.28 1633.17 1636.68 1676.01 1758.54 1794.98 1823.51 1967.64 2001.98 2030.99 2034.86 2266.08 2310.46 2413.71 2416.31 2418.09 2491.44 4747.02 4747.67 4753.87 4756.78 4772.01 4775.74 4852.21 4860.30 4860.78 4867.27 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.846 73.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.885 7.774 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.785 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812599D-57 -57.090124 -131.454867 Total V=0 0.129159D+14 13.111124 30.189479 Vib (Bot) 0.216773D-69 -69.663994 -160.407275 Vib (Bot) 1 0.946997D+00 -0.023651 -0.054459 Vib (Bot) 2 0.450911D+00 -0.345910 -0.796486 Vib (Bot) 3 0.418946D+00 -0.377842 -0.870012 Vib (Bot) 4 0.415217D+00 -0.381725 -0.878955 Vib (Bot) 5 0.331420D+00 -0.479621 -1.104368 Vib (Bot) 6 0.303280D+00 -0.518156 -1.193098 Vib (Bot) 7 0.266281D+00 -0.574659 -1.323202 Vib (V=0) 0.344551D+01 0.537253 1.237072 Vib (V=0) 1 0.157089D+01 0.196146 0.451642 Vib (V=0) 2 0.117329D+01 0.069406 0.159812 Vib (V=0) 3 0.115232D+01 0.061572 0.141774 Vib (V=0) 4 0.114993D+01 0.060670 0.139698 Vib (V=0) 5 0.109987D+01 0.041340 0.095188 Vib (V=0) 6 0.108479D+01 0.035346 0.081386 Vib (V=0) 7 0.106649D+01 0.027955 0.064369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128255D+06 5.108073 11.761774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107583 -0.000010841 0.000048122 2 1 -0.000020542 0.000045393 -0.000001619 3 1 0.000005199 0.000023894 -0.000001298 4 6 0.000013673 -0.000067293 0.000008503 5 6 -0.000122487 -0.000015356 0.000041844 6 1 0.000012915 0.000046410 -0.000001519 7 1 -0.000002396 0.000020150 -0.000000490 8 1 0.000001455 -0.000016289 0.000010139 9 6 0.000108395 0.000014476 -0.000048872 10 1 -0.000010039 -0.000045727 -0.000001188 11 1 0.000000056 -0.000012770 -0.000001332 12 6 0.000005137 0.000051706 0.000006371 13 6 -0.000097970 0.000021391 -0.000046934 14 1 0.000010007 -0.000043766 -0.000001663 15 1 -0.000011874 -0.000027842 0.000003992 16 1 0.000000888 0.000016465 -0.000014056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122487 RMS 0.000040078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103105 RMS 0.000029994 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 --- -0.04731 0.00864 0.01066 0.01343 0.01374 Eigenvalues --- 0.01665 0.02139 0.02440 0.02622 0.03175 Eigenvalues --- 0.03311 0.03570 0.04086 0.04277 0.04644 Eigenvalues --- 0.04718 0.08261 0.09006 0.11806 0.12430 Eigenvalues --- 0.12503 0.12600 0.13006 0.13477 0.15928 Eigenvalues --- 0.16002 0.18257 0.19583 0.31854 0.35361 Eigenvalues --- 0.35764 0.36299 0.36317 0.37518 0.38638 Eigenvalues --- 0.38984 0.39276 0.39694 0.40187 0.48163 Eigenvalues --- 0.48797 0.512611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01565 0.01128 0.13962 -0.37803 -0.19665 R6 R7 R8 R9 R10 1 -0.09494 -0.13737 -0.19665 -0.09494 0.05195 R11 R12 R13 R14 R15 1 -0.13963 0.00000 -0.13736 0.05196 0.00000 R16 R17 R18 R19 R20 1 0.13734 -0.05200 -0.01565 -0.01128 0.13738 R21 R22 R23 R24 R25 1 0.37804 0.19665 0.09494 0.19669 -0.05198 R26 R27 R28 R29 R30 1 0.09492 0.01565 0.01128 0.13962 -0.13963 R31 R32 R33 A1 A2 1 0.00000 -0.01565 -0.01128 -0.01762 -0.06351 A3 A4 A5 A6 A7 1 -0.06781 0.00001 -0.02056 0.02055 0.06351 A8 A9 A10 A11 A12 1 0.06782 0.01761 -0.01761 -0.06351 -0.06780 A13 A14 A15 A16 A17 1 0.00000 -0.02056 0.02056 0.06352 0.06783 A18 D1 D2 D3 D4 1 0.01761 -0.16628 -0.16220 0.11219 0.11627 D5 D6 D7 D8 D9 1 -0.16626 0.11220 -0.16217 0.11629 -0.16626 D10 D11 D12 D13 D14 1 -0.16220 0.11220 0.11626 -0.16627 0.11219 D15 D16 1 -0.16216 0.11630 Angle between quadratic step and forces= 69.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037509 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00002 0.00000 0.00009 0.00009 2.03333 R2 2.03010 -0.00002 0.00000 -0.00008 -0.00008 2.03002 R3 2.62557 -0.00009 0.00000 -0.00023 -0.00023 2.62534 R4 3.81693 0.00003 0.00000 0.00113 0.00113 3.81806 R5 4.64246 0.00002 0.00000 0.00085 0.00085 4.64331 R6 4.52008 0.00000 0.00000 0.00062 0.00062 4.52070 R7 5.05748 0.00000 0.00000 0.00086 0.00086 5.05834 R8 4.64249 0.00003 0.00000 0.00082 0.00082 4.64331 R9 4.52013 0.00000 0.00000 0.00057 0.00057 4.52070 R10 5.24658 0.00000 0.00000 0.00095 0.00095 5.24753 R11 2.62561 -0.00010 0.00000 -0.00027 -0.00027 2.62534 R12 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R13 5.05754 -0.00001 0.00000 0.00081 0.00081 5.05834 R14 5.24654 0.00000 0.00000 0.00099 0.00099 5.24753 R15 5.44006 0.00001 0.00000 0.00048 0.00048 5.44054 R16 5.05759 -0.00001 0.00000 0.00076 0.00076 5.05834 R17 5.24700 -0.00001 0.00000 0.00053 0.00053 5.24753 R18 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R19 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R20 5.05776 -0.00002 0.00000 0.00059 0.00059 5.05834 R21 3.81694 0.00003 0.00000 0.00112 0.00112 3.81806 R22 4.64245 0.00003 0.00000 0.00086 0.00086 4.64331 R23 4.52011 0.00000 0.00000 0.00059 0.00059 4.52070 R24 4.64256 0.00002 0.00000 0.00075 0.00075 4.64331 R25 5.24702 -0.00001 0.00000 0.00051 0.00051 5.24753 R26 4.52006 0.00000 0.00000 0.00064 0.00064 4.52070 R27 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R28 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R29 2.62557 -0.00009 0.00000 -0.00023 -0.00023 2.62534 R30 2.62560 -0.00010 0.00000 -0.00026 -0.00026 2.62534 R31 2.03310 -0.00002 0.00000 -0.00003 -0.00003 2.03306 R32 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R33 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 A1 1.98630 0.00002 0.00000 0.00021 0.00021 1.98651 A2 2.07723 -0.00002 0.00000 -0.00016 -0.00016 2.07707 A3 2.07457 0.00001 0.00000 0.00018 0.00018 2.07474 A4 2.10289 -0.00001 0.00000 0.00025 0.00025 2.10314 A5 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A6 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A7 2.07729 -0.00003 0.00000 -0.00022 -0.00022 2.07707 A8 2.07451 0.00002 0.00000 0.00024 0.00024 2.07474 A9 1.98630 0.00002 0.00000 0.00021 0.00021 1.98651 A10 1.98631 0.00002 0.00000 0.00020 0.00020 1.98651 A11 2.07731 -0.00003 0.00000 -0.00024 -0.00024 2.07707 A12 2.07452 0.00002 0.00000 0.00022 0.00022 2.07474 A13 2.10293 -0.00001 0.00000 0.00021 0.00021 2.10314 A14 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A15 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A16 2.07723 -0.00003 0.00000 -0.00016 -0.00016 2.07707 A17 2.07460 0.00000 0.00000 0.00015 0.00015 2.07474 A18 1.98624 0.00002 0.00000 0.00027 0.00027 1.98651 D1 -3.10314 0.00004 0.00000 0.00045 0.00045 -3.10268 D2 -0.31627 0.00001 0.00000 0.00071 0.00071 -0.31556 D3 0.62506 0.00002 0.00000 -0.00003 -0.00003 0.62503 D4 -2.87126 0.00000 0.00000 0.00022 0.00022 -2.87103 D5 3.10303 -0.00004 0.00000 -0.00035 -0.00035 3.10268 D6 -0.62517 -0.00003 0.00000 0.00013 0.00013 -0.62503 D7 0.31617 -0.00001 0.00000 -0.00061 -0.00061 0.31556 D8 2.87116 0.00000 0.00000 -0.00012 -0.00012 2.87103 D9 -3.10299 0.00003 0.00000 0.00031 0.00031 -3.10268 D10 -0.31629 0.00001 0.00000 0.00073 0.00073 -0.31556 D11 0.62513 0.00002 0.00000 -0.00010 -0.00010 0.62503 D12 -2.87135 0.00000 0.00000 0.00032 0.00032 -2.87103 D13 3.10291 -0.00003 0.00000 -0.00023 -0.00023 3.10268 D14 -0.62535 -0.00002 0.00000 0.00032 0.00032 -0.62503 D15 0.31622 -0.00001 0.00000 -0.00065 -0.00065 0.31556 D16 2.87114 0.00000 0.00000 -0.00010 -0.00010 2.87103 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.695973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4567 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3919 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6763 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4567 -DE/DX = 0.0 ! ! R9 R(3,9) 2.392 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7764 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3894 -DE/DX = -0.0001 ! ! R12 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6763 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7763 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8788 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6764 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7766 -DE/DX = 0.0 ! ! R18 R(5,6) 1.0759 -DE/DX = 0.0 ! ! R19 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6764 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0198 -DE/DX = 0.0 ! ! R22 R(5,14) 2.4567 -DE/DX = 0.0 ! ! R23 R(5,15) 2.3919 -DE/DX = 0.0 ! ! R24 R(6,13) 2.4567 -DE/DX = 0.0 ! ! R25 R(7,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(7,13) 2.3919 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3894 -DE/DX = -0.0001 ! ! R30 R(12,13) 1.3894 -DE/DX = -0.0001 ! ! R31 R(12,16) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8069 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0167 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8639 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.487 -DE/DX = 0.0 ! ! A5 A(1,4,8) 118.1953 -DE/DX = 0.0 ! ! A6 A(5,4,8) 118.1966 -DE/DX = 0.0 ! ! A7 A(4,5,6) 119.0202 -DE/DX = 0.0 ! ! A8 A(4,5,7) 118.8606 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.8067 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8071 -DE/DX = 0.0 ! ! A11 A(10,9,12) 119.0212 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.8615 -DE/DX = 0.0 ! ! A13 A(9,12,13) 120.4891 -DE/DX = 0.0 ! ! A14 A(9,12,16) 118.1932 -DE/DX = 0.0 ! ! A15 A(13,12,16) 118.1937 -DE/DX = 0.0 ! ! A16 A(12,13,14) 119.0168 -DE/DX = 0.0 ! ! A17 A(12,13,15) 118.8657 -DE/DX = 0.0 ! ! A18 A(14,13,15) 113.8034 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7967 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) -18.1211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8133 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) -164.511 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 177.7907 -DE/DX = 0.0 ! ! D6 D(1,4,5,7) -35.8194 -DE/DX = 0.0 ! ! D7 D(8,4,5,6) 18.1153 -DE/DX = 0.0 ! ! D8 D(8,4,5,7) 164.5052 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -177.7882 -DE/DX = 0.0 ! ! D10 D(10,9,12,16) -18.1222 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 35.8176 -DE/DX = 0.0 ! ! D12 D(11,9,12,16) -164.5164 -DE/DX = 0.0 ! ! D13 D(9,12,13,14) 177.7839 -DE/DX = 0.0 ! ! D14 D(9,12,13,15) -35.8301 -DE/DX = 0.0 ! ! D15 D(16,12,13,14) 18.118 -DE/DX = 0.0 ! ! D16 D(16,12,13,15) 164.504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Allyl_Chair_Guess_1_TS _OPT_v1_kga08||0,1|C,-1.0769595059,0.2682672031,2.1361039762|H,-1.9896 900778,0.8010528217,2.3378809921|H,-1.1437180156,-0.7891115827,2.31379 1114|C,0.1379081864,0.9084848197,2.3473431551|C,1.3340248097,0.2654261 915,2.0536693692|H,2.2596851869,0.7960369502,2.1924809745|H,1.41025677 54,-0.7921007068,2.2265787476|H,0.1415055217,1.9821486649,2.4160375976 |C,-1.1460925181,0.1644391837,0.1201255049|H,-2.071827844,-0.366042977 3,-0.0187022626|H,-1.2221965718,1.2219867911,-0.0526460106|C,0.0499290 892,-0.4787296952,-0.173596382|C,1.2649145392,0.1612827883,0.037701854 2|H,2.1775741971,-0.3717041459,-0.163934849|H,1.3319447782,1.218627495 2,-0.1401366128|H,0.0461692693,-1.5523992216,-0.2422316581||Version=IA 32W-G03RevE.01|State=1-A|HF=-231.6193223|RMSD=1.043e-009|RMSF=4.008e-0 05|ZeroPoint=0.1526223|Thermal=0.1579805|Dipole=-0.0000557,0.0000305,0 .0001083|DipoleDeriv=0.0050573,-0.116453,-0.0794472,0.0585791,0.089785 2,-0.0777231,-0.1440229,0.0765684,0.1578235,-0.0595283,0.0500867,0.058 0662,0.0689156,0.0276787,-0.0107569,0.1150662,0.0167386,0.0862197,0.02 57839,0.0273135,0.018988,-0.0315221,-0.082829,0.0633427,0.0195109,0.00 83203,0.0277698,0.0236503,-0.0086147,-0.0253201,0.0036972,0.0575959,0. 1085816,-0.0257454,-0.2526613,-0.7193383,0.0212092,0.1216052,0.0886188 ,-0.0634605,0.0896558,-0.0737816,0.1535991,0.068044,0.1418889,-0.07094 14,-0.0486044,-0.0473248,-0.0692725,0.0279591,-0.0058967,-0.1042362,0. 0203858,0.0973258,0.0231784,-0.0269363,-0.0185269,0.0355176,-0.0828443 ,0.0611108,-0.0192043,0.0102422,0.0303884,0.0316137,0.0016108,0.004936 7,-0.0024045,-0.1270055,-0.064906,0.00507,0.0523468,0.1778719,0.021225 5,0.1215724,0.0885897,-0.0635902,0.0896596,-0.0737315,0.1535526,0.0681 007,0.1419795,-0.070947,-0.0485816,-0.0473288,-0.0692481,0.0279841,-0. 0058972,-0.104241,0.0203849,0.0973345,0.0231883,-0.026944,-0.0185195,0 .0355157,-0.082851,0.0610965,-0.0191648,0.0102096,0.030377,0.0235784,- 0.0085642,-0.0252682,0.0037926,0.0575946,0.1085849,-0.0258234,-0.25271 26,-0.7193756,0.0050997,-0.1164584,-0.0794482,0.0585022,0.0898457,-0.0 777115,-0.1440066,0.0765697,0.1578816,-0.0595436,0.0501112,0.0580575,0 .0689528,0.0276409,-0.0107646,0.1150349,0.0167351,0.086207,0.0257732,0 .0272787,0.0190067,-0.0315434,-0.0828401,0.0633631,0.0195349,0.0083444 ,0.027763,0.0316025,0.001578,0.0049201,-0.0024314,-0.1270298,-0.064910 6,0.0050761,0.0523834,0.1778832|Polar=70.917454,0.2841374,54.4593504,- 0.3795115,8.9020058,59.4821834|PolarDeriv=1.8221332,-3.0053058,-1.7606 559,2.1168982,-2.0179801,-3.3912336,-1.8816266,0.6648497,1.7926868,1.3 970209,-1.8825742,-1.9055998,4.2991038,0.0801139,-3.5608959,-1.8819109 ,-6.7927697,0.2854872,-7.6669913,2.1663854,-0.9056942,2.5786367,-0.435 6763,-0.8020301,2.4758789,-2.6357977,1.1917677,-0.9043968,1.0693828,0. 479933,1.1294207,-0.3949588,0.4990946,-1.9768448,1.5446363,1.172623,-1 .6096751,-1.3422439,-0.1455168,1.0700925,0.2885807,-0.1067715,-1.07085 16,-1.8642815,-5.4526038,0.7829788,2.2004114,-1.2690122,-0.0727082,0.3 254991,1.4711035,-0.7645448,-1.2447915,1.299281,-0.1842094,3.6190356,0 .0737014,-2.087898,0.0865652,0.4516687,1.3541029,0.1108952,-2.1524396, 0.1044968,3.4743808,4.2108388,-1.5147913,0.0856294,2.5044205,0.4336114 ,5.980499,8.8319504,-1.2151868,-2.8854854,1.5322446,2.5571953,1.741348 7,3.0698821,-2.0709009,-0.7764786,1.7911205,-1.3953728,-1.836024,-1.72 05022,4.6306486,-0.3674567,-3.6742716,1.4034517,-6.9103414,-0.1579305, 8.0803491,2.209906,0.9301115,2.2178486,0.3861501,0.5437926,2.583693,2. 6943148,1.1770768,0.7565008,0.8841107,0.3645122,0.8509876,0.3476529,0. 4345912,1.8173746,1.4863737,0.8666873,1.7377777,-1.382301,0.2392348,1. 0113426,-0.2765835,0.0465361,-1.1733139,2.0033195,-5.4619195,-0.787132 7,2.0712171,-1.1621097,-0.0832255,-0.3125149,1.4599912,0.7809081,-1.20 54223,1.1889025,0.0577153,1.5206582,-0.0125127,0.5715033,-0.005777,-0. 0274171,0.3327476,0.0925182,8.9463328,0.0142878,2.4607474,0.6853735,0. 4237642,-0.0091329,-0.5668895,-0.0215943,1.2886458,0.3200885,1.2144813 ,2.8860598,-1.5322336,-2.5572606,-1.7399017,-3.0702422,2.0729603,0.775 1259,-1.7926296,1.396612,1.8342179,1.7222511,-4.6280346,0.367509,3.672 2168,-1.4022983,6.9101391,0.16114,-8.0814261,-2.209258,-0.9296684,-2.2 181816,-0.3860719,-0.5438447,-2.583319,-2.6938646,-1.1761434,-0.756413 2,-0.8839004,-0.3645464,-0.8513766,-0.3475175,-0.4343884,-1.8175917,-1 .4863158,-0.8672074,-1.73726,1.3822584,-0.2388862,-1.0109722,0.2764259 ,-0.0462806,1.1728324,-2.0029513,5.4627338,0.7866234,-2.0707285,1.1616 71,0.0831371,0.3122632,-1.4594687,-0.7805468,1.2054784,-1.1883146,0.18 69941,-3.6193971,-0.0742346,2.0885943,-0.0890702,-0.450787,-1.3539897, -0.109015,2.153106,-0.1053545,-3.4746148,-4.2104539,1.5144732,-0.08624 76,-2.504907,-0.4339869,-5.980527,-8.8339756,-1.8235851,3.0051917,1.76 00266,-2.1179901,2.019644,3.3906142,1.8796874,-0.6669828,-1.7917367,-1 .3960146,1.8845077,1.9031094,-4.3020679,-0.0790718,3.5630165,1.880639, 6.7929403,-0.2871258,7.666221,-2.1673337,0.9063198,-2.5777556,0.435854 4,0.8016146,-2.4765694,2.6366149,-1.1930559,0.9044066,-1.0695158,-0.47 98397,-1.1284274,0.3950375,-0.4992679,1.9763963,-1.5448347,-1.1715789, 1.6107181,1.3425151,0.1461918,-1.0705819,-0.2889165,0.1071074,1.071465 6,1.8652527,5.4520118,-0.7836638,-2.2010557,1.269583,0.0728206,-0.3260 205,-1.4716739,0.7653679,1.2448503,-1.3002167,-0.0580561,-1.5206853,0. 0115721,-0.5714715,0.0054081,0.027391,-0.3327969,-0.0935194,-8.9463078 ,-0.0145788,-2.4605626,-0.6852082,-0.4237244,0.0092158,0.5673285,0.021 5695,-1.2885606,-0.3198104|HyperPolar=-0.0168045,0.0027558,0.0080441,0 .0014112,0.0071685,-0.0037551,0.0001763,-0.0022709,-0.0002524,-0.00769 64|PG=C01 [X(C6H10)]|NImag=1||0.75285292,0.00364321,0.72578410,-0.0872 3790,-0.04045139,0.09168955,-0.28079243,0.12447707,0.04635841,0.301672 37,0.13088107,-0.14520379,-0.02886230,-0.13816818,0.14548383,0.0610906 4,-0.02682643,-0.04587579,-0.05167957,0.03115392,0.05264898,-0.0682029 8,-0.01170834,0.00274120,0.00427474,0.02997164,-0.00648823,0.06630688, -0.01682661,-0.36270645,0.04781911,-0.00258727,-0.01390252,0.00287093, 0.01950939,0.38648186,0.01471237,0.06034195,-0.03606126,-0.00094704,-0 .00822474,0.00253280,-0.00247418,-0.05024288,0.05465314,-0.29622012,-0 .08906954,0.06222803,-0.02277720,-0.01699299,-0.01907718,0.00146134,0. 00127420,-0.01689379,0.71967581,-0.12365462,-0.19694420,-0.01194771,0. 02169958,0.01263838,0.00514197,-0.03572990,-0.01584333,-0.01351425,0.0 0298643,0.76341031,-0.02664169,-0.01758438,-0.06477804,0.00898302,0.00 594215,0.00460323,0.00544291,0.00181065,0.00265848,-0.01686017,0.08535 287,0.22389484,-0.07363790,-0.00077717,-0.03590758,-0.00402342,-0.0039 3686,0.00235593,0.00150837,0.00099596,0.00627805,-0.29704165,0.1227637 0,0.04250448,0.76160124,0.00308541,0.02958900,0.03001161,-0.00495056,- 0.00116311,-0.00460100,-0.00072387,0.00099881,-0.00367265,0.08785530,- 0.19743105,-0.02370687,-0.00645135,0.72577454,0.04662718,0.03003351,0. 08177092,-0.00187106,0.00013671,-0.00105195,-0.00067080,-0.00061423,-0 .01316254,-0.04635100,-0.02023909,-0.06342877,0.04123839,-0.04033500,0 .08289422,-0.00402226,0.00463117,0.00207556,-0.00125055,-0.00087865,-0 .00023190,0.00019211,-0.00002755,-0.00002511,-0.02196463,-0.02121621,- 0.00714871,-0.28763005,-0.12568236,-0.02985708,0.30821030,0.00394311,- 0.00118490,-0.00013781,0.00085012,0.00055834,-0.00050978,0.00042059,0. 00027599,-0.00016374,0.01744330,0.01265020,0.00478299,-0.13221038,-0.1 4459526,-0.01975794,0.13959024,0.14482525,-0.00216283,-0.00492077,-0.0 0102993,0.00036431,-0.00045148,0.00070214,-0.00053847,-0.00076879,0.00 060162,0.02090389,0.00656403,0.00378458,-0.04458043,-0.01813149,-0.039 64475,0.03423785,0.02153581,0.04675752,0.00105541,0.00047156,-0.000305 18,0.00023139,-0.00043079,0.00056227,-0.00046498,-0.00073387,0.0003345 0,0.00232477,0.03468017,-0.00541615,-0.06915682,0.01510765,-0.00036164 ,0.00470753,-0.03050697,0.00634678,0.06648365,-0.00103763,0.00099943,- 0.00054782,-0.00002498,0.00027703,-0.00077016,0.00081201,0.00079211,0. 00107382,-0.00118501,-0.01592605,0.00190878,0.01935527,-0.36277653,0.0 4662301,0.00273316,-0.01383728,0.00267517,-0.02213884,0.38657762,-0.00 726271,-0.00369730,-0.01271495,0.00005019,-0.00013501,0.00056199,-0.00 018473,0.00112672,0.00168613,0.01688967,-0.01596190,0.00187477,-0.0123 0473,0.05949722,-0.03503510,0.00077834,-0.00615616,0.00203448,0.001543 99,-0.04886113,0.05438697,0.00176693,-0.03706816,0.00027323,0.00125287 ,0.00051813,0.00041098,-0.00468989,-0.00239420,-0.00201153,-0.07085070 ,-0.00085465,0.00087414,0.00190152,0.03659698,-0.00009855,0.00123434,- 0.00048468,-0.00084652,-0.00451371,0.00243950,0.00278324,0.07339773,0. 00281492,-0.01490858,0.00020156,-0.00042591,0.00128917,0.00068148,-0.0 0243000,0.00027218,-0.00155056,-0.00119146,-0.36067318,-0.02496191,-0. 00283376,-0.01498608,0.00039532,0.00047178,0.00128913,0.00065211,0.002 32943,0.00026058,-0.00171916,0.00126766,0.38683543,-0.00088930,-0.0050 2462,0.00441929,-0.00058036,0.00048037,-0.00514929,0.00037863,0.000571 73,0.00680733,0.00088806,-0.01518191,-0.04447754,0.00104712,-0.0075440 6,0.00436957,0.00014392,0.00051309,-0.00513044,0.00039837,0.00040747,0 .00664148,-0.00140299,0.02639089,0.03150062,-0.05156007,-0.01683739,-0 .05276177,0.00087873,-0.00119515,0.01540576,-0.00070398,0.00040338,0.0 0809088,0.04186162,0.00538719,-0.00642774,-0.02509459,0.01462546,0.044 35400,0.00047210,0.00049098,-0.00382159,-0.00001111,0.00023304,-0.0057 8723,0.00064432,-0.00000226,0.00030645,0.76162621,0.02006646,-0.019192 47,0.04547169,-0.00014579,0.00047044,-0.01077062,0.00081976,0.00064829 ,0.01107350,-0.04021098,-0.00418582,-0.01035455,0.01462039,-0.01241997 ,-0.03100543,-0.00006927,-0.00053509,0.00180239,0.00014720,0.00013517, 0.00299652,-0.00006601,-0.00034035,-0.00073089,-0.00649480,0.72583133, 0.06384926,0.04659152,0.10859427,-0.00190035,0.00176194,-0.01494022,0. 00038262,-0.00145569,-0.02675889,-0.11560199,-0.01085448,-0.01723508,0 .04435462,-0.03101375,-0.08276551,0.00015899,-0.00162531,0.00626405,0. 00052785,-0.00016437,0.00942283,-0.00043620,0.00049473,0.00071630,0.04 122545,-0.04026996,0.08287954,-0.00011493,-0.00058965,0.00088822,0.000 35598,-0.00013967,-0.00022844,-0.00008754,0.00052421,-0.00034961,-0.00 007685,0.00068358,-0.00044528,0.00047217,-0.00006943,0.00015865,-0.000 02056,0.00001495,-0.00001332,-0.00003734,-0.00003570,0.00000925,0.0000 3134,-0.00001025,0.00000697,-0.28765991,-0.12565881,-0.02986273,0.3082 4253,0.00131276,0.00046806,0.00167245,0.00009747,-0.00042166,-0.000591 71,0.00019752,0.00033558,-0.00013385,-0.00130646,0.00002295,0.00037570 ,0.00049126,-0.00053532,-0.00162579,0.00001498,-0.00002536,-0.00000998 ,0.00002322,-0.00000461,0.00019203,0.00012511,0.00017929,0.00001527,-0 .13218493,-0.14455834,-0.01975910,0.13956367,0.14478471,-0.01644828,-0 .01071614,-0.01394471,0.00028956,-0.00058423,0.00126915,-0.00064880,0. 00044220,0.00194142,0.00665424,0.00203001,-0.00204754,-0.00382306,0.00 180430,0.00626639,-0.00001326,-0.00001000,-0.00071123,0.00000811,0.000 03180,-0.00083940,0.00025733,-0.00014840,-0.00001331,-0.04458770,-0.01 812855,-0.03964345,0.03424501,0.02153597,0.04676065,-0.00140535,-0.000 05563,-0.00212404,-0.00001170,-0.00020529,0.00078381,-0.00007416,0.000 23651,-0.00002437,0.00078457,0.00125634,-0.00251070,-0.00001083,0.0001 4709,0.00052733,-0.00003736,0.00002317,0.00000814,0.00002512,-0.000052 52,0.00001769,0.00006201,-0.00012712,0.00021662,-0.06915242,0.01507477 ,-0.00035198,0.00470436,-0.03051030,0.00634322,0.06647617,-0.00049746, 0.00065056,-0.00142131,-0.00049185,0.00033742,0.00047518,-0.00027155,0 .00034092,-0.00051847,0.00007403,0.00198770,-0.00137334,0.00023451,0.0 0013434,-0.00016683,-0.00003571,-0.00000465,0.00003199,-0.00005251,-0. 00001675,-0.00007421,0.00008690,0.00020239,0.00053935,0.01932554,-0.36 281918,0.04658484,0.00273091,-0.01383313,0.00267243,-0.02210377,0.3866 1999,-0.00980123,0.01112600,-0.02606149,0.00048312,-0.00012113,0.00186 401,-0.00011473,-0.00053570,-0.00208421,0.01319747,0.00287088,-0.00044 857,-0.00578519,0.00299624,0.00942008,0.00000915,0.00019193,-0.0008386 1,0.00001765,-0.00007457,-0.00118296,-0.00029883,-0.00054157,-0.000103 71,-0.01229253,0.05945647,-0.03502585,0.00077804,-0.00615720,0.0020344 3,0.00153621,-0.04882222,0.05437431,0.04998923,0.03928713,0.11097453,- 0.00050759,0.00133004,-0.00675453,0.00004657,-0.00016450,-0.01322413,- 0.10581640,-0.00015696,0.00299150,0.04186334,-0.04021844,-0.11559428,- 0.00007664,-0.00130593,0.00665188,0.00078505,0.00007692,0.01320031,-0. 00089413,0.00001107,0.00004480,-0.29705236,0.08789969,-0.04633468,-0.0 2196463,0.01744529,0.02090957,0.00233065,-0.00119100,0.01688314,0.7196 8905,-0.00625017,-0.00427014,-0.01073854,-0.00054184,0.00002121,0.0020 8858,-0.00105214,0.00199074,0.00298273,-0.00014180,0.00205201,-0.00829 687,0.00537937,-0.00418097,-0.01083855,0.00068338,0.00002376,0.0020283 2,0.00125559,0.00198685,0.00286754,-0.00000873,0.00049530,-0.00030541, 0.12279511,-0.19746353,-0.02024558,-0.02121091,0.01264946,0.00656155,0 .03468009,-0.01592884,-0.01596634,0.00295580,0.76338323,0.00179468,-0. 01308486,-0.02527865,0.00034046,0.00028443,-0.00161498,0.00247330,-0.0 0137106,0.00028603,0.00298949,-0.00829646,-0.01818290,-0.00642652,-0.0 1035424,-0.01723191,-0.00044491,0.00037527,-0.00204804,-0.00250971,-0. 00137264,-0.00044622,0.00004417,0.00027673,0.00038488,0.04251615,-0.02 372363,-0.06342384,-0.00714888,0.00478453,0.00378564,-0.00541216,0.001 90837,0.00187411,-0.01686584,0.08534580,0.22388862,-0.03150033,-0.0166 6404,-0.04794848,0.00074829,-0.00060428,0.00420644,0.00039147,-0.00024 525,0.00641128,0.04999234,-0.00624183,0.00179747,-0.05156831,0.0200693 8,0.06384947,-0.00011401,0.00131156,-0.01644737,-0.00140552,-0.0004983 9,-0.00980266,0.00065331,0.00003398,-0.00030600,-0.07363549,0.00309084 ,0.04662839,-0.00402034,0.00394367,-0.00216480,0.00105591,-0.00103545, -0.00726144,-0.29622483,-0.12362064,-0.02664802,0.75281070,-0.01666647 ,-0.01234184,-0.02982675,0.00018937,-0.00053444,0.00178534,0.00005749, 0.00013517,0.00298362,0.03929141,-0.00426571,-0.01308507,-0.01683898,- 0.01918660,0.04659868,-0.00058977,0.00046652,-0.01071745,-0.00005612,0 .00065139,0.01112304,0.00001376,-0.00034040,-0.00073335,-0.00077196,0. 02958860,0.03003973,0.00463144,-0.00118493,-0.00492324,0.00047036,0.00 100022,-0.00369603,-0.08901397,-0.19689526,-0.01757493,0.00364245,0.72 572582,-0.04794555,-0.02982299,-0.07644531,0.00021537,-0.00158877,0.00 598976,0.00009109,-0.00014954,0.00901721,0.11097227,-0.01072550,-0.025 27481,-0.05275928,0.04548576,0.10858913,0.00088886,0.00167136,-0.01393 836,-0.00212354,-0.00142494,-0.02606716,0.00044180,0.00049254,0.000703 59,-0.03590464,0.03000217,0.08176833,0.00207527,-0.00013795,-0.0010315 9,-0.00030512,-0.00054465,-0.01271189,0.06221295,-0.01195500,-0.064779 18,-0.08719830,-0.04051881,0.09169446,0.00074753,0.00018910,0.00021440 ,-0.00002207,-0.00001564,-0.00003390,-0.00004221,0.00003790,-0.0000631 7,-0.00050683,-0.00054226,0.00034042,0.00087797,-0.00014421,-0.0018986 9,0.00035544,0.00009734,0.00028979,-0.00001147,-0.00049219,0.00048289, 0.00001283,0.00000047,-0.00000853,-0.00402483,-0.00494937,-0.00187156, -0.00125053,0.00085033,0.00036445,0.00023126,-0.00002488,0.00005002,-0 .02277394,0.02170583,0.00898040,-0.28073069,0.12449657,0.04631191,0.30 160422,-0.00060384,-0.00053419,-0.00158809,-0.00001561,-0.00002528,-0. 00000892,-0.00000991,-0.00000472,0.00019316,0.00132934,0.00002214,0.00 028396,-0.00119385,0.00046910,0.00176044,-0.00013950,-0.00042187,-0.00 058383,-0.00020516,0.00033794,-0.00012089,-0.00012349,0.00017949,0.000 02377,-0.00393598,-0.00116250,0.00013672,-0.00087838,0.00055815,-0.000 45134,-0.00043064,0.00027697,-0.00013471,-0.01698905,0.01263781,0.0059 3900,0.13090193,-0.14525226,-0.02884708,-0.13819261,0.14554143,0.00420 547,0.00178410,0.00598818,-0.00003396,-0.00000888,-0.00071016,-0.00006 264,0.00002956,-0.00083386,-0.00675347,0.00208711,-0.00161578,0.015405 63,-0.01077440,-0.01493731,-0.00022880,-0.00059122,0.00126874,0.000784 15,0.00047517,0.00186379,-0.00025930,-0.00014824,0.00000527,0.00235529 ,-0.00459945,-0.00105104,-0.00023188,-0.00050973,0.00070233,0.00056197 ,-0.00077027,0.00056146,-0.01907356,0.00514701,0.00460177,0.06104219,- 0.02681535,-0.04586502,-0.05163104,0.03113890,0.05263799,0.00039057,0. 00005711,0.00008969,-0.00004220,-0.00000997,-0.00006258,0.00001731,0.0 0004721,-0.00009996,0.00004827,-0.00105185,0.00247223,-0.00070502,0.00 081943,0.00038467,-0.00008710,0.00019738,-0.00064921,-0.00007394,-0.00 027152,-0.00011478,0.00006685,0.00009021,-0.00022702,0.00150787,-0.000 72312,-0.00066958,0.00019197,0.00042073,-0.00053912,-0.00046480,0.0008 1235,-0.00018413,0.00145684,-0.03572900,0.00544796,-0.06821250,-0.0117 8488,0.00275148,0.00428036,0.02996878,-0.00649131,0.06631589,-0.000243 57,0.00013599,-0.00014721,0.00003787,-0.00000465,0.00002933,0.00004721 ,-0.00001698,-0.00007785,-0.00016712,0.00199031,-0.00137073,0.00040462 ,0.00064945,-0.00145978,0.00052451,0.00033601,0.00044251,0.00023654,0. 00034091,-0.00053597,-0.00004949,0.00020207,0.00054438,0.00099675,0.00 099790,-0.00061744,-0.00002770,0.00027584,-0.00076835,-0.00073364,0.00 079171,0.00112724,0.00126700,-0.01583537,0.00181086,-0.01689523,-0.362 66291,0.04786080,-0.00259039,-0.01391170,0.00287455,0.01958610,0.38643 861,0.00641337,0.00298455,0.00902013,-0.00006338,0.00019329,-0.0008345 2,-0.00010013,-0.00007752,-0.00117483,-0.01322714,0.00297974,0.0002877 2,0.00809475,0.01106970,-0.02676468,-0.00034972,-0.00013370,0.00194125 ,-0.00002423,-0.00051867,-0.00208321,0.00028573,-0.00054945,-0.0001082 5,0.00627913,-0.00367276,-0.01316581,-0.00002515,-0.00016398,0.0006022 4,0.00033480,0.00107311,0.00168599,-0.01690106,-0.01351352,0.00265862, 0.01472991,0.06038567,-0.03607174,-0.00094818,-0.00822089,0.00253307,- 0.00248629,-0.05028515,0.05466778,0.00065377,0.00001357,0.00044169,0.0 0001279,-0.00012338,-0.00025951,0.00006696,-0.00004953,0.00028580,-0.0 0089433,-0.00000870,0.00004426,0.00064399,-0.00006648,-0.00043659,0.00 003134,0.00012521,0.00025710,0.00006197,0.00008687,-0.00029873,-0.0000 7563,0.00000126,-0.00001676,0.00190394,0.03659902,-0.00009811,0.001234 29,-0.00048433,-0.00084647,-0.00451344,0.00243994,0.00278326,-0.070850 21,-0.00089996,0.00086944,0.00176001,-0.03707070,0.00027545,0.00125295 ,0.00051797,0.00041129,-0.00469036,-0.00239348,-0.00201241,0.07340197, 0.00003342,-0.00034058,0.00049250,0.00000050,0.00017962,-0.00014810,0. 00009010,0.00020237,-0.00054977,0.00001134,0.00049532,0.00027663,-0.00 000272,-0.00034036,0.00049497,-0.00001020,0.00017920,-0.00014852,-0.00 012711,0.00020219,-0.00054133,0.00000137,0.00004356,0.00003391,-0.0028 3497,-0.01499449,0.00039621,0.00047175,0.00128930,0.00065200,0.0023305 8,0.00026033,-0.00171930,-0.00123310,-0.36066627,-0.02494716,0.0028112 8,-0.01490335,0.00020260,-0.00042600,0.00128949,0.00068116,-0.00242896 ,0.00027281,-0.00155042,0.00131271,0.38683084,-0.00030348,-0.00073274, 0.00070779,-0.00000873,0.00002375,0.00000484,-0.00022703,0.00054452,-0 .00010857,0.00004162,-0.00030531,0.00038543,0.00030782,-0.00073136,0.0 0071221,0.00000684,0.00001523,-0.00001300,0.00021677,0.00053907,-0.000 10345,-0.00001671,0.00003395,-0.00056579,0.00105009,-0.00754692,0.0043 6437,0.00014387,0.00051336,-0.00513102,0.00039858,0.00040603,0.0066429 0,0.00087941,-0.01516171,-0.04447395,-0.00088808,-0.00502510,0.0044225 8,-0.00057922,0.00047982,-0.00514943,0.00037796,0.00057281,0.00680623, -0.00139973,0.02637462,0.03149889||-0.00010758,0.00001084,-0.00004812, 0.00002054,-0.00004539,0.00000162,-0.00000520,-0.00002389,0.00000130,- 0.00001367,0.00006729,-0.00000850,0.00012249,0.00001536,-0.00004184,-0 .00001292,-0.00004641,0.00000152,0.00000240,-0.00002015,0.00000049,-0. 00000146,0.00001629,-0.00001014,-0.00010840,-0.00001448,0.00004887,0.0 0001004,0.00004573,0.00000119,-0.00000006,0.00001277,0.00000133,-0.000 00514,-0.00005171,-0.00000637,0.00009797,-0.00002139,0.00004693,-0.000 01001,0.00004377,0.00000166,0.00001187,0.00002784,-0.00000399,-0.00000 089,-0.00001647,0.00001406|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:00:43 2011.