Entering Link 1 = C:\G03W\l1.exe PID= 4072. 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 16-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\tschair6g31.chk ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 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=1,14=-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=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97652 1.20647 0.25657 H -0.82212 1.27865 1.31719 H -1.30039 2.1259 -0.19894 C -1.41262 0.00022 -0.27733 H -1.80331 0.00018 -1.27976 C -0.97693 -1.20605 0.25682 H -1.3013 -2.1255 -0.1983 H -0.82236 -1.278 1.31744 C 0.97701 1.20609 -0.25656 H 0.82271 1.27837 -1.31719 H 1.30131 2.12539 0.19894 C 1.41261 -0.00033 0.27734 H 1.80317 -0.00058 1.27982 C 0.97646 -1.20642 -0.25685 H 1.30034 -2.12602 0.19834 H 0.82192 -1.27827 -1.31747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3915 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4569 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4568 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0198 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4568 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.3915 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4569 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.3915 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8176 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8729 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.9946 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1686 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5067 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1686 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.997 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8727 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8139 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8151 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8735 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.9937 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1696 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.5068 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1661 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.9981 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8716 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8177 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5783 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8616 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.1891 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7492 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -177.7657 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 35.8492 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -18.2056 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -164.5907 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.5826 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.8619 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.1993 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7549 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) -177.7585 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 35.8482 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -18.2023 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.5956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976518 1.206470 0.256570 2 1 0 -0.822124 1.278653 1.317185 3 1 0 -1.300391 2.125903 -0.198944 4 6 0 -1.412624 0.000221 -0.277327 5 1 0 -1.803314 0.000180 -1.279763 6 6 0 -0.976926 -1.206050 0.256823 7 1 0 -1.301300 -2.125501 -0.198302 8 1 0 -0.822363 -1.277996 1.317439 9 6 0 0.977011 1.206094 -0.256563 10 1 0 0.822705 1.278366 -1.317191 11 1 0 1.301307 2.125386 0.198938 12 6 0 1.412606 -0.000332 0.277339 13 1 0 1.803174 -0.000576 1.279823 14 6 0 0.976459 -1.206424 -0.256851 15 1 0 1.300337 -2.126017 0.198336 16 1 0 0.821918 -1.278270 -1.317468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074222 0.000000 3 H 1.075985 1.801449 0.000000 4 C 1.389342 2.127333 2.130085 0.000000 5 H 2.121096 3.056365 2.437170 1.075879 0.000000 6 C 2.412520 2.705934 3.378500 1.389330 2.121086 7 H 3.378524 3.756937 4.251404 2.130101 2.437231 8 H 2.705878 2.556649 3.756921 2.127328 3.056380 9 C 2.019797 2.391408 2.456813 2.676736 3.198652 10 H 2.391463 3.105704 2.544864 2.776989 2.920811 11 H 2.456871 2.544876 2.631947 3.479738 4.042490 12 C 2.676699 2.776887 3.479666 2.879163 3.573053 13 H 3.198546 2.920618 4.042373 3.572964 4.422470 14 C 3.146391 3.447912 4.036310 2.676589 3.198340 15 H 4.036450 4.165146 5.000044 3.479555 4.042046 16 H 3.447593 4.022701 4.164575 2.776619 2.920222 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801421 0.000000 9 C 3.146406 4.036536 3.447598 0.000000 10 H 3.447973 4.165288 4.022749 1.074228 0.000000 11 H 4.036355 5.000140 4.164616 1.075986 1.801430 12 C 2.676572 3.479636 2.776566 1.389337 2.127341 13 H 3.198226 4.042019 2.920045 2.121103 3.056386 14 C 2.019796 2.456892 2.391500 2.412518 2.705946 15 H 2.456763 2.631699 2.545071 3.378526 3.756964 16 H 2.391537 2.545268 3.105865 2.705852 2.556636 11 12 13 14 15 11 H 0.000000 12 C 2.130073 0.000000 13 H 2.437190 1.075880 0.000000 14 C 3.378495 1.389331 2.121060 0.000000 15 H 4.251403 2.130113 2.437203 1.075985 0.000000 16 H 3.756884 2.127310 3.056352 1.074222 1.801450 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 -0.976517 1.206471 0.256570 2 1 0 -0.822123 1.278654 1.317185 3 1 0 -1.300389 2.125904 -0.198944 4 6 0 -1.412624 0.000222 -0.277327 5 1 0 -1.803314 0.000182 -1.279763 6 6 0 -0.976927 -1.206049 0.256823 7 1 0 -1.301302 -2.125500 -0.198302 8 1 0 -0.822364 -1.277995 1.317439 9 6 0 0.977012 1.206093 -0.256563 10 1 0 0.822706 1.278365 -1.317191 11 1 0 1.301309 2.125385 0.198938 12 6 0 1.412606 -0.000333 0.277339 13 1 0 1.803174 -0.000578 1.279823 14 6 0 0.976458 -1.206425 -0.256851 15 1 0 1.300335 -2.126018 0.198336 16 1 0 0.821917 -1.278271 -1.317468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904597 4.0349584 2.4719001 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7697388027 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.502819494 A.U. after 12 cycles Convg = 0.4141D-08 -V/T = 2.0045 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. 7 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 202 with in-core refinement. Isotropic polarizability for W= 0.000000 65.02 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 -- -10.17718 -10.17717 -10.17716 -10.17714 -10.16165 Alpha occ. eigenvalues -- -10.16164 -0.81455 -0.75884 -0.70224 -0.63729 Alpha occ. eigenvalues -- -0.55895 -0.54810 -0.47807 -0.45755 -0.43879 Alpha occ. eigenvalues -- -0.40980 -0.37582 -0.36448 -0.36000 -0.35379 Alpha occ. eigenvalues -- -0.33856 -0.25263 -0.19974 Alpha virt. eigenvalues -- 0.00381 0.05169 0.11155 0.11425 0.13293 Alpha virt. eigenvalues -- 0.14433 0.15183 0.15885 0.19248 0.19363 Alpha virt. eigenvalues -- 0.20280 0.20481 0.22887 0.31699 0.31987 Alpha virt. eigenvalues -- 0.36322 0.36651 0.52286 0.52923 0.53388 Alpha virt. eigenvalues -- 0.55879 0.58012 0.59208 0.62061 0.66463 Alpha virt. eigenvalues -- 0.67055 0.68067 0.68367 0.76786 0.77422 Alpha virt. eigenvalues -- 0.80861 0.83046 0.84451 0.87020 0.87918 Alpha virt. eigenvalues -- 0.89307 0.92617 0.96319 0.98053 0.99487 Alpha virt. eigenvalues -- 1.00045 1.01050 1.07337 1.15450 1.23606 Alpha virt. eigenvalues -- 1.25179 1.26956 1.30990 1.43100 1.53340 Alpha virt. eigenvalues -- 1.88368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101214 0.381570 0.360852 0.533312 -0.052221 -0.056638 2 H 0.381570 0.589091 -0.042722 -0.038586 0.005685 -0.008579 3 H 0.360852 -0.042722 0.593600 -0.029080 -0.007523 0.006029 4 C 0.533312 -0.038586 -0.029080 4.871883 0.383566 0.533308 5 H -0.052221 0.005685 -0.007523 0.383566 0.618628 -0.052223 6 C -0.056638 -0.008579 0.006029 0.533308 -0.052223 5.101236 7 H 0.006028 -0.000055 -0.000247 -0.029074 -0.007522 0.360847 8 H -0.008578 0.005067 -0.000054 -0.038590 0.005685 0.381567 9 C 0.137150 -0.021710 -0.009775 -0.042255 -0.001195 -0.025246 10 H -0.021707 0.002311 -0.002218 -0.007812 0.001613 -0.000447 11 H -0.009775 -0.002218 -0.000664 0.002191 -0.000042 0.000636 12 C -0.042260 -0.007815 0.002192 -0.058628 -0.000478 -0.042260 13 H -0.001196 0.001614 -0.000042 -0.000478 0.000032 -0.001200 14 C -0.025248 -0.000447 0.000636 -0.042260 -0.001200 0.137142 15 H 0.000636 -0.000038 -0.000002 0.002191 -0.000042 -0.009777 16 H -0.000447 0.000072 -0.000038 -0.007815 0.001616 -0.021707 7 8 9 10 11 12 1 C 0.006028 -0.008578 0.137150 -0.021707 -0.009775 -0.042260 2 H -0.000055 0.005067 -0.021710 0.002311 -0.002218 -0.007815 3 H -0.000247 -0.000054 -0.009775 -0.002218 -0.000664 0.002192 4 C -0.029074 -0.038590 -0.042255 -0.007812 0.002191 -0.058628 5 H -0.007522 0.005685 -0.001195 0.001613 -0.000042 -0.000478 6 C 0.360847 0.381567 -0.025246 -0.000447 0.000636 -0.042260 7 H 0.593595 -0.042725 0.000636 -0.000038 -0.000002 0.002191 8 H -0.042725 0.589106 -0.000447 0.000072 -0.000038 -0.007817 9 C 0.000636 -0.000447 5.101219 0.381566 0.360852 0.533309 10 H -0.000038 0.000072 0.381566 0.589092 -0.042724 -0.038584 11 H -0.000002 -0.000038 0.360852 -0.042724 0.593603 -0.029080 12 C 0.002191 -0.007817 0.533309 -0.038584 -0.029080 4.871888 13 H -0.000042 0.001616 -0.052221 0.005684 -0.007523 0.383567 14 C -0.009772 -0.021712 -0.056638 -0.008579 0.006029 0.533312 15 H -0.000666 -0.002215 0.006028 -0.000055 -0.000247 -0.029075 16 H -0.002215 0.002312 -0.008579 0.005067 -0.000054 -0.038591 13 14 15 16 1 C -0.001196 -0.025248 0.000636 -0.000447 2 H 0.001614 -0.000447 -0.000038 0.000072 3 H -0.000042 0.000636 -0.000002 -0.000038 4 C -0.000478 -0.042260 0.002191 -0.007815 5 H 0.000032 -0.001200 -0.000042 0.001616 6 C -0.001200 0.137142 -0.009777 -0.021707 7 H -0.000042 -0.009772 -0.000666 -0.002215 8 H 0.001616 -0.021712 -0.002215 0.002312 9 C -0.052221 -0.056638 0.006028 -0.008579 10 H 0.005684 -0.008579 -0.000055 0.005067 11 H -0.007523 0.006029 -0.000247 -0.000054 12 C 0.383567 0.533312 -0.029075 -0.038591 13 H 0.618633 -0.052226 -0.007522 0.005685 14 C -0.052226 5.101231 0.360848 0.381566 15 H -0.007522 0.360848 0.593590 -0.042721 16 H 0.005685 0.381566 -0.042721 0.589096 Mulliken atomic charges: 1 1 C -0.302692 2 H 0.136759 3 H 0.129057 4 C -0.031874 5 H 0.105621 6 C -0.302688 7 H 0.129061 8 H 0.136753 9 C -0.302695 10 H 0.136757 11 H 0.129057 12 C -0.031872 13 H 0.105618 14 C -0.302680 15 H 0.129066 16 H 0.136753 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036876 2 H 0.000000 3 H 0.000000 4 C 0.073747 5 H 0.000000 6 C -0.036874 7 H 0.000000 8 H 0.000000 9 C -0.036881 10 H 0.000000 11 H 0.000000 12 C 0.073746 13 H 0.000000 14 C -0.036861 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.095939 2 H -0.017342 3 H 0.005222 4 C -0.180643 5 H 0.012977 6 C 0.095976 7 H 0.005228 8 H -0.017358 9 C 0.095974 10 H -0.017346 11 H 0.005214 12 C -0.180655 13 H 0.012976 14 C 0.095946 15 H 0.005238 16 H -0.017346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083819 2 H 0.000000 3 H 0.000000 4 C -0.167666 5 H 0.000000 6 C 0.083846 7 H 0.000000 8 H 0.000000 9 C 0.083842 10 H 0.000000 11 H 0.000000 12 C -0.167678 13 H 0.000000 14 C 0.083838 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5391 YY= -35.5784 ZZ= -36.3149 XY= 0.0016 XZ= 1.6702 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3950 YY= 2.5658 ZZ= 1.8292 XY= 0.0016 XZ= 1.6702 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0018 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0009 XXZ= -0.0006 XZZ= 0.0003 YZZ= 0.0009 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.6686 YYYY= -313.0266 ZZZZ= -91.2115 XXXY= 0.0109 XXXZ= 10.2749 YYYX= 0.0037 YYYZ= -0.0033 ZZZX= 1.6270 ZZZY= -0.0006 XXYY= -111.1922 XXZZ= -73.1748 YYZZ= -69.2573 XXYZ= -0.0010 YYXZ= 3.3235 ZZXY= 0.0001 N-N= 2.317697388027D+02 E-N=-1.006691858499D+03 KE= 2.334407590458D+02 Exact polarizability: 68.687 0.002 74.574 5.545 -0.001 51.812 Approx polarizability: 118.031 0.001 118.108 13.013 -0.003 74.603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003514893 0.006206294 -0.002472529 2 1 0.001115175 0.001291091 0.009241055 3 1 -0.003191804 0.007973417 -0.002642472 4 6 -0.009026842 0.000011635 0.000471408 5 1 -0.003319655 -0.000001050 -0.009312124 6 6 0.003504537 -0.006217330 -0.002466710 7 1 -0.003189404 -0.007970670 -0.002647465 8 1 0.001118237 -0.001286667 0.009235359 9 6 -0.003507167 0.006211300 0.002466495 10 1 -0.001116078 0.001288078 -0.009237627 11 1 0.003189537 0.007972144 0.002646042 12 6 0.009027520 -0.000003961 -0.000469124 13 1 0.003321642 0.000001707 0.009311624 14 6 -0.003514419 -0.006213140 0.002474424 15 1 0.003193114 -0.007971904 0.002642344 16 1 -0.001119286 -0.001290945 -0.009240700 ------------------------------------------------------------------- Cartesian Forces: Max 0.009312124 RMS 0.005129405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017078783 RMS 0.005897811 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02225 0.00587 0.01843 0.01928 0.02139 Eigenvalues --- 0.02263 0.02752 0.02753 0.03078 0.03090 Eigenvalues --- 0.03258 0.03367 0.05200 0.07006 0.07919 Eigenvalues --- 0.09428 0.11029 0.11256 0.11532 0.12276 Eigenvalues --- 0.12408 0.14358 0.14958 0.15758 0.16318 Eigenvalues --- 0.20175 0.21340 0.25324 0.35233 0.35247 Eigenvalues --- 0.36915 0.36926 0.38321 0.38382 0.40132 Eigenvalues --- 0.40523 0.41552 0.43086 0.44544 0.52471 Eigenvalues --- 0.52982 0.542121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01027 -0.01122 -0.08683 0.40196 0.12802 R6 R7 R8 R9 R10 1 0.24947 0.12800 0.24945 0.00000 0.08683 R11 R12 R13 R14 R15 1 0.01122 0.01028 -0.40196 -0.24939 -0.12809 R16 R17 R18 R19 R20 1 -0.24944 -0.12806 -0.01027 -0.01122 -0.08684 R21 R22 R23 R24 A1 1 0.00000 0.08683 0.01121 0.01028 0.03171 A2 A3 A4 A5 A6 1 0.05555 0.05599 0.01310 0.00000 -0.01310 A7 A8 A9 A10 A11 1 -0.05597 -0.05556 -0.03171 0.03171 0.05556 A12 A13 A14 A15 A16 1 0.05599 0.01310 0.00000 -0.01310 -0.05597 A17 A18 D1 D2 D3 1 -0.05555 -0.03170 0.12071 0.11807 -0.15185 D4 D5 D6 D7 D8 1 -0.15449 -0.15449 0.11804 -0.15190 0.12063 D9 D10 D11 D12 D13 1 0.12068 0.11807 -0.15187 -0.15447 -0.15454 D14 D15 D16 1 0.11801 -0.15192 0.12064 RFO step: Lambda0=2.020021650D-11 Lambda=-4.97794435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02624771 RMS(Int)= 0.00014930 Iteration 2 RMS(Cart)= 0.00014066 RMS(Int)= 0.00005166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00950 0.00000 0.02419 0.02418 2.05416 R2 2.03332 0.00712 0.00000 0.02240 0.02239 2.05570 R3 2.62548 0.01707 0.00000 0.03186 0.03186 2.65734 R4 3.81686 -0.00048 0.00000 0.01402 0.01395 3.83081 R5 4.51921 -0.00026 0.00000 0.01910 0.01912 4.53833 R6 4.64281 0.00302 0.00000 0.04800 0.04803 4.69084 R7 4.51911 -0.00026 0.00000 0.01918 0.01920 4.53830 R8 4.64270 0.00302 0.00000 0.04809 0.04811 4.69082 R9 2.03312 0.00989 0.00000 0.02560 0.02560 2.05872 R10 2.62545 0.01708 0.00000 0.03188 0.03188 2.65734 R11 2.03332 0.00711 0.00000 0.02240 0.02238 2.05570 R12 2.03000 0.00951 0.00000 0.02417 0.02416 2.05417 R13 3.81686 -0.00048 0.00000 0.01402 0.01394 3.83080 R14 4.64261 0.00303 0.00000 0.04817 0.04820 4.69081 R15 4.51935 -0.00028 0.00000 0.01898 0.01899 4.53834 R16 4.64285 0.00303 0.00000 0.04797 0.04800 4.69085 R17 4.51928 -0.00027 0.00000 0.01904 0.01905 4.53833 R18 2.03000 0.00950 0.00000 0.02418 0.02417 2.05417 R19 2.03332 0.00712 0.00000 0.02240 0.02238 2.05570 R20 2.62547 0.01707 0.00000 0.03187 0.03187 2.65734 R21 2.03312 0.00989 0.00000 0.02560 0.02560 2.05872 R22 2.62546 0.01708 0.00000 0.03188 0.03188 2.65734 R23 2.03332 0.00711 0.00000 0.02240 0.02238 2.05570 R24 2.02999 0.00951 0.00000 0.02419 0.02418 2.05416 A1 1.98649 -0.00122 0.00000 -0.00958 -0.00968 1.97681 A2 2.07472 -0.00002 0.00000 -0.00310 -0.00318 2.07154 A3 2.07685 0.00204 0.00000 -0.00051 -0.00058 2.07627 A4 2.06243 -0.00071 0.00000 -0.00624 -0.00630 2.05613 A5 2.10324 0.00088 0.00000 0.00559 0.00551 2.10875 A6 2.06243 -0.00070 0.00000 -0.00623 -0.00630 2.05613 A7 2.07689 0.00204 0.00000 -0.00054 -0.00061 2.07628 A8 2.07472 -0.00002 0.00000 -0.00311 -0.00319 2.07153 A9 1.98643 -0.00121 0.00000 -0.00952 -0.00963 1.97680 A10 1.98645 -0.00121 0.00000 -0.00954 -0.00964 1.97680 A11 2.07473 -0.00002 0.00000 -0.00312 -0.00320 2.07153 A12 2.07683 0.00204 0.00000 -0.00049 -0.00056 2.07627 A13 2.06245 -0.00071 0.00000 -0.00625 -0.00632 2.05613 A14 2.10324 0.00088 0.00000 0.00559 0.00551 2.10875 A15 2.06239 -0.00070 0.00000 -0.00620 -0.00626 2.05613 A16 2.07691 0.00204 0.00000 -0.00055 -0.00062 2.07629 A17 2.07470 -0.00002 0.00000 -0.00309 -0.00317 2.07153 A18 1.98649 -0.00122 0.00000 -0.00958 -0.00968 1.97681 D1 2.87243 0.00063 0.00000 -0.00775 -0.00772 2.86471 D2 -0.62590 -0.00118 0.00000 -0.03055 -0.03051 -0.65642 D3 0.31746 -0.00045 0.00000 0.01952 0.01948 0.33694 D4 3.10231 -0.00226 0.00000 -0.00327 -0.00332 3.09899 D5 -3.10260 0.00227 0.00000 0.00349 0.00353 -3.09907 D6 0.62569 0.00119 0.00000 0.03071 0.03068 0.65637 D7 -0.31775 0.00046 0.00000 -0.01931 -0.01926 -0.33701 D8 -2.87265 -0.00062 0.00000 0.00792 0.00789 -2.86476 D9 2.87251 0.00063 0.00000 -0.00782 -0.00778 2.86473 D10 -0.62591 -0.00118 0.00000 -0.03055 -0.03051 -0.65642 D11 0.31764 -0.00045 0.00000 0.01938 0.01934 0.33698 D12 3.10241 -0.00226 0.00000 -0.00335 -0.00339 3.09902 D13 -3.10247 0.00226 0.00000 0.00339 0.00343 -3.09904 D14 0.62567 0.00119 0.00000 0.03073 0.03069 0.65636 D15 -0.31769 0.00046 0.00000 -0.01935 -0.01931 -0.33700 D16 -2.87273 -0.00062 0.00000 0.00799 0.00795 -2.86478 Item Value Threshold Converged? Maximum Force 0.017079 0.000450 NO RMS Force 0.005898 0.000300 NO Maximum Displacement 0.055533 0.001800 NO RMS Displacement 0.026217 0.001200 NO Predicted change in Energy=-2.556128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981688 1.223030 0.251336 2 1 0 -0.828317 1.303828 1.324441 3 1 0 -1.319617 2.150689 -0.205421 4 6 0 -1.433804 0.000286 -0.275823 5 1 0 -1.832587 0.000349 -1.289640 6 6 0 -0.982168 -1.222615 0.251381 7 1 0 -1.320511 -2.150164 -0.205295 8 1 0 -0.828787 -1.303408 1.324486 9 6 0 0.982182 1.222632 -0.251320 10 1 0 0.828857 1.303495 -1.324428 11 1 0 1.320504 2.150150 0.205436 12 6 0 1.433799 -0.000301 0.275831 13 1 0 1.832561 -0.000415 1.289657 14 6 0 0.981669 -1.223011 -0.251389 15 1 0 1.319609 -2.150706 0.205287 16 1 0 0.828258 -1.303731 -1.324495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087016 0.000000 3 H 1.087831 1.816323 0.000000 4 C 1.406203 2.150972 2.154583 0.000000 5 H 2.143265 3.088856 2.462242 1.089428 0.000000 6 C 2.445645 2.749189 3.420778 1.406203 2.143268 7 H 3.420782 3.809515 4.300854 2.154587 2.462261 8 H 2.749167 2.607236 3.809504 2.150966 3.088859 9 C 2.027177 2.401567 2.482273 2.707714 3.239600 10 H 2.401579 3.124538 2.566293 2.813816 2.963560 11 H 2.482286 2.566294 2.671899 3.527001 4.098643 12 C 2.707713 2.813806 3.526990 2.920183 3.622151 13 H 3.239586 2.963534 4.098626 3.622135 4.481750 14 C 3.176574 3.484854 4.084102 2.707686 3.239539 15 H 4.084137 4.218992 5.063220 3.526970 4.098558 16 H 3.484777 4.069456 4.218853 2.813734 2.963434 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 H 1.087018 1.816321 0.000000 9 C 3.176572 4.084148 3.484775 0.000000 10 H 3.484856 4.219006 4.069457 1.087018 0.000000 11 H 4.084109 5.063236 4.218861 1.087831 1.816321 12 C 2.707683 3.526985 2.813728 1.406204 2.150969 13 H 3.239520 4.098557 2.963406 2.143268 3.088858 14 C 2.027174 2.482292 2.401583 2.445643 2.749182 15 H 2.482268 2.671856 2.566345 3.420783 3.809511 16 H 2.401585 2.566373 3.124565 2.749165 2.607227 11 12 13 14 15 11 H 0.000000 12 C 2.154583 0.000000 13 H 2.462248 1.089428 0.000000 14 C 3.420777 1.406202 2.143264 0.000000 15 H 4.300855 2.154590 2.462260 1.087830 0.000000 16 H 3.809499 2.150966 3.088858 1.087017 1.816322 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 -0.980707 1.222844 0.255992 2 1 0 -0.822254 1.303675 1.328355 3 1 0 -1.320975 2.150439 -0.199157 4 6 0 -1.435096 0.000015 -0.269009 5 1 0 -1.838693 -0.000001 -1.280920 6 6 0 -0.980734 -1.222801 0.256046 7 1 0 -1.321071 -2.150414 -0.199014 8 1 0 -0.822241 -1.303561 1.328411 9 6 0 0.980752 1.222808 -0.255991 10 1 0 0.822315 1.303639 -1.328358 11 1 0 1.321068 2.150391 0.199150 12 6 0 1.435095 -0.000038 0.269012 13 1 0 1.838670 -0.000075 1.280932 14 6 0 0.980692 -1.222835 -0.256050 15 1 0 1.320970 -2.150465 0.199018 16 1 0 0.822199 -1.303587 -1.328415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4838504 3.9596039 2.4128073 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2123116739 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5707282. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.505446198 A.U. after 11 cycles Convg = 0.3455D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236097 0.000307370 -0.000099217 2 1 -0.000121921 0.000096294 0.000530915 3 1 -0.000415385 0.000448589 -0.000148590 4 6 -0.000891578 0.000001454 0.000219058 5 1 -0.000107747 -0.000000413 -0.000481760 6 6 0.000233691 -0.000307566 -0.000098271 7 1 -0.000413888 -0.000447977 -0.000149936 8 1 -0.000121721 -0.000096641 0.000529918 9 6 -0.000233600 0.000307026 0.000097940 10 1 0.000121360 0.000096237 -0.000530153 11 1 0.000414258 0.000448200 0.000149105 12 6 0.000890951 0.000000520 -0.000218612 13 1 0.000108319 0.000000100 0.000481471 14 6 -0.000236180 -0.000307754 0.000098888 15 1 0.000415422 -0.000448570 0.000149703 16 1 0.000121924 -0.000096868 -0.000530459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891578 RMS 0.000341939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000953102 RMS 0.000332390 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02224 0.00629 0.01843 0.01933 0.02139 Eigenvalues --- 0.02263 0.02752 0.02752 0.03077 0.03090 Eigenvalues --- 0.03269 0.03462 0.05200 0.07006 0.07873 Eigenvalues --- 0.09427 0.11026 0.11255 0.11531 0.12272 Eigenvalues --- 0.12407 0.14357 0.14957 0.15757 0.16322 Eigenvalues --- 0.20174 0.21337 0.25322 0.35233 0.35246 Eigenvalues --- 0.36664 0.36915 0.38230 0.38382 0.40132 Eigenvalues --- 0.40522 0.41461 0.43085 0.44542 0.52471 Eigenvalues --- 0.52981 0.533421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01013 -0.01089 -0.08675 0.40378 0.12776 R6 R7 R8 R9 R10 1 0.24891 0.12773 0.24889 0.00000 0.08675 R11 R12 R13 R14 R15 1 0.01089 0.01014 -0.40378 -0.24884 -0.12783 R16 R17 R18 R19 R20 1 -0.24889 -0.12781 -0.01013 -0.01089 -0.08676 R21 R22 R23 R24 A1 1 0.00000 0.08675 0.01089 0.01013 0.03411 A2 A3 A4 A5 A6 1 0.05745 0.05771 0.01303 0.00000 -0.01304 A7 A8 A9 A10 A11 1 -0.05769 -0.05746 -0.03411 0.03411 0.05745 A12 A13 A14 A15 A16 1 0.05770 0.01304 0.00000 -0.01304 -0.05769 A17 A18 D1 D2 D3 1 -0.05745 -0.03411 0.12002 0.11725 -0.15085 D4 D5 D6 D7 D8 1 -0.15361 -0.15361 0.11722 -0.15089 0.11994 D9 D10 D11 D12 D13 1 0.11999 0.11725 -0.15086 -0.15360 -0.15366 D14 D15 D16 1 0.11719 -0.15091 0.11994 RFO step: Lambda0=1.270025751D-13 Lambda=-3.89248699D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408912 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05416 0.00046 0.00000 0.00140 0.00140 2.05556 R2 2.05570 0.00037 0.00000 0.00153 0.00152 2.05723 R3 2.65734 0.00095 0.00000 0.00167 0.00167 2.65901 R4 3.83081 0.00003 0.00000 0.01032 0.01031 3.84112 R5 4.53833 0.00009 0.00000 0.01024 0.01025 4.54857 R6 4.69084 0.00035 0.00000 0.01412 0.01412 4.70496 R7 4.53830 0.00009 0.00000 0.01026 0.01027 4.54857 R8 4.69082 0.00035 0.00000 0.01414 0.01414 4.70496 R9 2.05872 0.00049 0.00000 0.00147 0.00147 2.06019 R10 2.65734 0.00095 0.00000 0.00167 0.00167 2.65901 R11 2.05570 0.00037 0.00000 0.00152 0.00152 2.05723 R12 2.05417 0.00046 0.00000 0.00140 0.00140 2.05556 R13 3.83080 0.00003 0.00000 0.01032 0.01032 3.84112 R14 4.69081 0.00035 0.00000 0.01415 0.01415 4.70495 R15 4.53834 0.00008 0.00000 0.01024 0.01024 4.54858 R16 4.69085 0.00035 0.00000 0.01411 0.01411 4.70496 R17 4.53833 0.00008 0.00000 0.01024 0.01024 4.54857 R18 2.05417 0.00046 0.00000 0.00140 0.00140 2.05556 R19 2.05570 0.00037 0.00000 0.00152 0.00152 2.05723 R20 2.65734 0.00095 0.00000 0.00167 0.00167 2.65901 R21 2.05872 0.00049 0.00000 0.00147 0.00147 2.06019 R22 2.65734 0.00095 0.00000 0.00167 0.00167 2.65901 R23 2.05570 0.00037 0.00000 0.00153 0.00153 2.05723 R24 2.05416 0.00046 0.00000 0.00140 0.00140 2.05556 A1 1.97681 -0.00004 0.00000 -0.00035 -0.00035 1.97646 A2 2.07154 0.00000 0.00000 0.00009 0.00009 2.07163 A3 2.07627 -0.00001 0.00000 -0.00124 -0.00124 2.07503 A4 2.05613 -0.00010 0.00000 -0.00112 -0.00112 2.05501 A5 2.10875 0.00014 0.00000 0.00189 0.00189 2.11064 A6 2.05613 -0.00010 0.00000 -0.00112 -0.00112 2.05501 A7 2.07628 -0.00001 0.00000 -0.00125 -0.00125 2.07503 A8 2.07153 0.00000 0.00000 0.00010 0.00010 2.07163 A9 1.97680 -0.00004 0.00000 -0.00034 -0.00035 1.97646 A10 1.97680 -0.00004 0.00000 -0.00035 -0.00035 1.97646 A11 2.07153 0.00000 0.00000 0.00010 0.00010 2.07163 A12 2.07627 -0.00001 0.00000 -0.00124 -0.00124 2.07503 A13 2.05613 -0.00010 0.00000 -0.00112 -0.00112 2.05501 A14 2.10875 0.00014 0.00000 0.00189 0.00189 2.11064 A15 2.05613 -0.00010 0.00000 -0.00112 -0.00112 2.05501 A16 2.07629 -0.00001 0.00000 -0.00126 -0.00126 2.07503 A17 2.07153 0.00000 0.00000 0.00010 0.00010 2.07163 A18 1.97681 -0.00004 0.00000 -0.00035 -0.00035 1.97646 D1 2.86471 -0.00001 0.00000 -0.00014 -0.00013 2.86458 D2 -0.65642 -0.00022 0.00000 -0.00144 -0.00144 -0.65786 D3 0.33694 0.00008 0.00000 0.00259 0.00259 0.33953 D4 3.09899 -0.00013 0.00000 0.00128 0.00128 3.10028 D5 -3.09907 0.00014 0.00000 -0.00122 -0.00122 -3.10029 D6 0.65637 0.00022 0.00000 0.00148 0.00148 0.65785 D7 -0.33701 -0.00007 0.00000 -0.00253 -0.00253 -0.33954 D8 -2.86476 0.00001 0.00000 0.00018 0.00018 -2.86459 D9 2.86473 -0.00001 0.00000 -0.00015 -0.00015 2.86458 D10 -0.65642 -0.00022 0.00000 -0.00144 -0.00144 -0.65786 D11 0.33698 0.00007 0.00000 0.00255 0.00255 0.33953 D12 3.09902 -0.00014 0.00000 0.00126 0.00126 3.10028 D13 -3.09904 0.00014 0.00000 -0.00124 -0.00124 -3.10028 D14 0.65636 0.00022 0.00000 0.00149 0.00149 0.65785 D15 -0.33700 -0.00007 0.00000 -0.00254 -0.00254 -0.33954 D16 -2.86478 0.00001 0.00000 0.00020 0.00020 -2.86459 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.010512 0.001800 NO RMS Displacement 0.004089 0.001200 NO Predicted change in Energy=-1.949218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984399 1.224455 0.251741 2 1 0 -0.831427 1.306661 1.325546 3 1 0 -1.325178 2.151594 -0.205876 4 6 0 -1.436460 0.000300 -0.274549 5 1 0 -1.834941 0.000381 -1.289320 6 6 0 -0.984899 -1.224038 0.251742 7 1 0 -1.326063 -2.151040 -0.205868 8 1 0 -0.831952 -1.306302 1.325547 9 6 0 0.984897 1.224052 -0.251727 10 1 0 0.831960 1.306329 -1.325531 11 1 0 1.326058 2.151048 0.205897 12 6 0 1.436454 -0.000292 0.274556 13 1 0 1.834933 -0.000382 1.289328 14 6 0 0.984391 -1.224440 -0.251746 15 1 0 1.325171 -2.151586 0.205858 16 1 0 0.831412 -1.306633 -1.325552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087757 0.000000 3 H 1.088638 1.817404 0.000000 4 C 1.407087 2.152429 2.155264 0.000000 5 H 2.143979 3.090459 2.461996 1.090205 0.000000 6 C 2.448493 2.753370 3.423463 1.407087 2.143979 7 H 3.423463 3.813868 4.302634 2.155265 2.461999 8 H 2.753367 2.612963 3.813866 2.152428 3.090459 9 C 2.032635 2.406999 2.489756 2.713127 3.244296 10 H 2.407000 3.129707 2.573198 2.820638 2.969709 11 H 2.489757 2.573197 2.683023 3.533843 4.105235 12 C 2.713126 2.820636 3.533842 2.924918 3.625980 13 H 3.244294 2.969705 4.105233 3.625978 4.485242 14 C 3.182251 3.491636 4.090699 2.713121 3.244284 15 H 4.090705 4.226593 5.070625 3.533838 4.105220 16 H 3.491623 4.077090 4.226570 2.820625 2.969687 6 7 8 9 10 6 C 0.000000 7 H 1.088638 0.000000 8 H 1.087757 1.817404 0.000000 9 C 3.182251 4.090707 3.491622 0.000000 10 H 3.491636 4.226595 4.077090 1.087757 0.000000 11 H 4.090700 5.070627 4.226570 1.088638 1.817404 12 C 2.713121 3.533839 2.820623 1.407087 2.152429 13 H 3.244282 4.105220 2.969682 2.143979 3.090459 14 C 2.032634 2.489756 2.407001 2.448492 2.753369 15 H 2.489754 2.683014 2.573206 3.423463 3.813867 16 H 2.407003 2.573210 3.129713 2.753366 2.612962 11 12 13 14 15 11 H 0.000000 12 C 2.155264 0.000000 13 H 2.461997 1.090205 0.000000 14 C 3.423463 1.407087 2.143979 0.000000 15 H 4.302634 2.155265 2.461999 1.088637 0.000000 16 H 3.813866 2.152428 3.090459 1.087757 1.817404 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 -0.983676 1.224249 0.255493 2 1 0 -0.826620 1.306491 1.328706 3 1 0 -1.326389 2.151318 -0.200822 4 6 0 -1.437495 0.000001 -0.269063 5 1 0 -1.839850 -0.000002 -1.282304 6 6 0 -0.983679 -1.224243 0.255504 7 1 0 -1.326400 -2.151316 -0.200797 8 1 0 -0.826615 -1.306473 1.328716 9 6 0 0.983682 1.224245 -0.255494 10 1 0 0.826627 1.306486 -1.328707 11 1 0 1.326401 2.151312 0.200821 12 6 0 1.437495 -0.000006 0.269063 13 1 0 1.839847 -0.000012 1.282306 14 6 0 0.983673 -1.224248 -0.255504 15 1 0 1.326388 -2.151322 0.200798 16 1 0 0.826610 -1.306476 -1.328717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753391 3.9429076 2.4041772 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9068583410 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= 5707282. SCF Done: E(RB+HF-LYP) = -234.505467163 A.U. after 7 cycles Convg = 0.9424D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035426 -0.000028918 -0.000015250 2 1 -0.000011416 0.000007208 0.000015118 3 1 -0.000038597 0.000021589 0.000005843 4 6 -0.000069520 0.000000141 0.000057511 5 1 -0.000000427 -0.000000027 0.000000534 6 6 -0.000035471 0.000028811 -0.000015413 7 1 -0.000038458 -0.000021426 0.000005747 8 1 -0.000011445 -0.000007257 0.000014981 9 6 0.000035505 -0.000028877 0.000015171 10 1 0.000011399 0.000007172 -0.000015027 11 1 0.000038505 0.000021501 -0.000005817 12 6 0.000069569 0.000000159 -0.000057539 13 1 0.000000479 -0.000000012 -0.000000542 14 6 0.000035260 0.000028815 0.000015399 15 1 0.000038643 -0.000021594 -0.000005715 16 1 0.000011400 -0.000007284 -0.000015001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069569 RMS 0.000027058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045655 RMS 0.000017244 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02224 0.00564 0.01843 0.01933 0.02139 Eigenvalues --- 0.02263 0.02752 0.02752 0.03077 0.03090 Eigenvalues --- 0.03245 0.03373 0.05200 0.07006 0.07752 Eigenvalues --- 0.09427 0.11026 0.11255 0.11531 0.12270 Eigenvalues --- 0.12407 0.14357 0.14957 0.15757 0.16289 Eigenvalues --- 0.20174 0.21336 0.25306 0.35232 0.35246 Eigenvalues --- 0.36664 0.36914 0.38230 0.38382 0.40132 Eigenvalues --- 0.40522 0.41448 0.43085 0.44541 0.52470 Eigenvalues --- 0.52981 0.533461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01012 -0.01088 -0.08675 0.40385 0.12775 R6 R7 R8 R9 R10 1 0.24890 0.12773 0.24888 0.00000 0.08675 R11 R12 R13 R14 R15 1 0.01088 0.01013 -0.40383 -0.24881 -0.12781 R16 R17 R18 R19 R20 1 -0.24886 -0.12779 -0.01012 -0.01088 -0.08675 R21 R22 R23 R24 A1 1 0.00000 0.08675 0.01088 0.01013 0.03439 A2 A3 A4 A5 A6 1 0.05768 0.05794 0.01303 0.00000 -0.01304 A7 A8 A9 A10 A11 1 -0.05792 -0.05769 -0.03439 0.03439 0.05768 A12 A13 A14 A15 A16 1 0.05793 0.01304 0.00000 -0.01304 -0.05792 A17 A18 D1 D2 D3 1 -0.05769 -0.03439 0.11994 0.11718 -0.15077 D4 D5 D6 D7 D8 1 -0.15353 -0.15354 0.11714 -0.15081 0.11987 D9 D10 D11 D12 D13 1 0.11991 0.11718 -0.15078 -0.15352 -0.15358 D14 D15 D16 1 0.11712 -0.15083 0.11987 RFO step: Lambda0=5.595177099D-14 Lambda=-7.38049357D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077521 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R2 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R3 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65887 R4 3.84112 0.00004 0.00000 0.00349 0.00349 3.84462 R5 4.54857 0.00000 0.00000 0.00232 0.00232 4.55090 R6 4.70496 0.00005 0.00000 0.00333 0.00333 4.70829 R7 4.54857 0.00000 0.00000 0.00233 0.00233 4.55090 R8 4.70496 0.00005 0.00000 0.00333 0.00333 4.70829 R9 2.06019 0.00001 0.00000 0.00004 0.00004 2.06023 R10 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65887 R11 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R12 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R13 3.84112 0.00004 0.00000 0.00350 0.00350 3.84462 R14 4.70495 0.00005 0.00000 0.00333 0.00333 4.70829 R15 4.54858 0.00000 0.00000 0.00232 0.00232 4.55090 R16 4.70496 0.00005 0.00000 0.00333 0.00333 4.70829 R17 4.54857 0.00000 0.00000 0.00232 0.00232 4.55090 R18 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 R19 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R20 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65887 R21 2.06019 0.00001 0.00000 0.00004 0.00004 2.06023 R22 2.65901 0.00000 0.00000 -0.00014 -0.00014 2.65887 R23 2.05723 0.00000 0.00000 0.00007 0.00007 2.05730 R24 2.05556 0.00001 0.00000 0.00001 0.00001 2.05558 A1 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 A2 2.07163 0.00000 0.00000 0.00018 0.00018 2.07182 A3 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A4 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A5 2.11064 -0.00001 0.00000 0.00041 0.00041 2.11105 A6 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A7 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A8 2.07163 0.00000 0.00000 0.00018 0.00018 2.07182 A9 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 A10 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 A11 2.07163 0.00000 0.00000 0.00018 0.00018 2.07182 A12 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A13 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A14 2.11064 -0.00001 0.00000 0.00041 0.00041 2.11105 A15 2.05501 0.00000 0.00000 -0.00012 -0.00012 2.05489 A16 2.07503 0.00000 0.00000 0.00006 0.00006 2.07509 A17 2.07163 0.00000 0.00000 0.00018 0.00018 2.07182 A18 1.97646 -0.00001 0.00000 0.00012 0.00012 1.97658 D1 2.86458 0.00000 0.00000 0.00041 0.00041 2.86499 D2 -0.65786 -0.00003 0.00000 0.00091 0.00091 -0.65695 D3 0.33953 0.00001 0.00000 -0.00026 -0.00026 0.33927 D4 3.10028 -0.00002 0.00000 0.00024 0.00024 3.10051 D5 -3.10029 0.00002 0.00000 -0.00023 -0.00023 -3.10051 D6 0.65785 0.00003 0.00000 -0.00090 -0.00090 0.65695 D7 -0.33954 -0.00001 0.00000 0.00027 0.00027 -0.33927 D8 -2.86459 0.00000 0.00000 -0.00041 -0.00041 -2.86499 D9 2.86458 0.00000 0.00000 0.00041 0.00041 2.86499 D10 -0.65786 -0.00003 0.00000 0.00091 0.00091 -0.65695 D11 0.33953 0.00001 0.00000 -0.00026 -0.00026 0.33927 D12 3.10028 -0.00002 0.00000 0.00023 0.00023 3.10051 D13 -3.10028 0.00002 0.00000 -0.00023 -0.00023 -3.10051 D14 0.65785 0.00003 0.00000 -0.00090 -0.00090 0.65695 D15 -0.33954 -0.00001 0.00000 0.00027 0.00027 -0.33927 D16 -2.86459 0.00000 0.00000 -0.00040 -0.00040 -2.86499 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001876 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-3.690244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985320 1.224532 0.251869 2 1 0 -0.831960 1.306850 1.325617 3 1 0 -1.326170 2.151629 -0.205872 4 6 0 -1.436959 0.000303 -0.274406 5 1 0 -1.835411 0.000388 -1.289214 6 6 0 -0.985823 -1.224115 0.251861 7 1 0 -1.327054 -2.151069 -0.205887 8 1 0 -0.832496 -1.306504 1.325608 9 6 0 0.985818 1.224129 -0.251854 10 1 0 0.832491 1.306518 -1.325602 11 1 0 1.327049 2.151082 0.205894 12 6 0 1.436954 -0.000290 0.274412 13 1 0 1.835405 -0.000376 1.289219 14 6 0 0.985315 -1.224518 -0.251864 15 1 0 1.326164 -2.151616 0.205876 16 1 0 0.831954 -1.306836 -1.325612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087764 0.000000 3 H 1.088676 1.817513 0.000000 4 C 1.407011 2.152479 2.155267 0.000000 5 H 2.143855 3.090485 2.461867 1.090228 0.000000 6 C 2.448647 2.753618 3.423595 1.407011 2.143855 7 H 3.423595 3.814162 4.302698 2.155267 2.461867 8 H 2.753618 2.613355 3.814162 2.152479 3.090485 9 C 2.034484 2.408231 2.491517 2.714426 3.245456 10 H 2.408231 3.130393 2.574456 2.821634 2.970690 11 H 2.491517 2.574456 2.684980 3.535008 4.106334 12 C 2.714426 2.821634 3.535008 2.925847 3.626747 13 H 3.245456 2.970690 4.106334 3.626747 4.485890 14 C 3.183551 3.492672 4.091875 2.714426 3.245456 15 H 4.091876 4.227565 5.071718 3.535007 4.106333 16 H 3.492672 4.077865 4.227564 2.821633 2.970689 6 7 8 9 10 6 C 0.000000 7 H 1.088675 0.000000 8 H 1.087764 1.817513 0.000000 9 C 3.183551 4.091876 3.492672 0.000000 10 H 3.492673 4.227565 4.077865 1.087764 0.000000 11 H 4.091876 5.071718 4.227564 1.088676 1.817513 12 C 2.714426 3.535007 2.821633 1.407011 2.152479 13 H 3.245456 4.106333 2.970689 2.143855 3.090485 14 C 2.034484 2.491517 2.408231 2.448647 2.753618 15 H 2.491517 2.684979 2.574456 3.423595 3.814162 16 H 2.408231 2.574457 3.130393 2.753618 2.613355 11 12 13 14 15 11 H 0.000000 12 C 2.155267 0.000000 13 H 2.461867 1.090228 0.000000 14 C 3.423595 1.407011 2.143855 0.000000 15 H 4.302698 2.155267 2.461867 1.088675 0.000000 16 H 3.814162 2.152479 3.090485 1.087764 1.817513 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 0.984653 1.224324 -0.255415 2 1 0 0.827437 1.306679 -1.328603 3 1 0 1.327341 2.151350 0.201096 4 6 0 1.437937 0.000001 0.269224 5 1 0 1.840047 0.000001 1.282587 6 6 0 0.984655 -1.224322 -0.255416 7 1 0 1.327345 -2.151348 0.201095 8 1 0 0.827439 -1.306676 -1.328604 9 6 0 -0.984656 1.224322 0.255415 10 1 0 -0.827439 1.306677 1.328603 11 1 0 -1.327345 2.151347 -0.201096 12 6 0 -1.437937 -0.000002 -0.269224 13 1 0 -1.840047 -0.000002 -1.282587 14 6 0 -0.984653 -1.224324 0.255416 15 1 0 -1.327341 -2.151350 -0.201095 16 1 0 -0.827436 -1.306678 1.328604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748432 3.9385847 2.4024455 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560351057 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= 5707282. SCF Done: E(RB+HF-LYP) = -234.505467503 A.U. after 11 cycles Convg = 0.7694D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011673 -0.000010767 0.000001407 2 1 0.000005781 -0.000000244 -0.000000237 3 1 -0.000001527 -0.000003598 0.000009433 4 6 0.000004032 0.000000021 0.000013238 5 1 -0.000004922 -0.000000001 0.000012345 6 6 -0.000011693 0.000010784 0.000001359 7 1 -0.000001525 0.000003581 0.000009420 8 1 0.000005797 0.000000238 -0.000000209 9 6 0.000011732 -0.000010846 -0.000001370 10 1 -0.000005796 -0.000000236 0.000000222 11 1 0.000001514 -0.000003599 -0.000009438 12 6 -0.000004121 0.000000008 -0.000013241 13 1 0.000004907 -0.000000006 -0.000012381 14 6 0.000011775 0.000010841 -0.000001332 15 1 0.000001530 0.000003588 -0.000009438 16 1 -0.000005811 0.000000235 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013241 RMS 0.000006942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015714 RMS 0.000004934 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02224 0.00485 0.01843 0.01932 0.02139 Eigenvalues --- 0.02263 0.02752 0.02752 0.03077 0.03090 Eigenvalues --- 0.03256 0.03379 0.05200 0.07006 0.07773 Eigenvalues --- 0.09427 0.11026 0.11255 0.11531 0.12270 Eigenvalues --- 0.12407 0.14357 0.14957 0.15757 0.16293 Eigenvalues --- 0.20174 0.21336 0.25306 0.35232 0.35246 Eigenvalues --- 0.36666 0.36915 0.38230 0.38382 0.40132 Eigenvalues --- 0.40522 0.41453 0.43085 0.44541 0.52470 Eigenvalues --- 0.52981 0.533411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01012 0.01088 0.08675 -0.40381 -0.12775 R6 R7 R8 R9 R10 1 -0.24889 -0.12772 -0.24887 0.00000 -0.08675 R11 R12 R13 R14 R15 1 -0.01088 -0.01013 0.40382 0.24883 0.12783 R16 R17 R18 R19 R20 1 0.24889 0.12781 0.01013 0.01089 0.08675 R21 R22 R23 R24 A1 1 0.00000 -0.08675 -0.01088 -0.01013 -0.03432 A2 A3 A4 A5 A6 1 -0.05763 -0.05788 -0.01303 0.00001 0.01304 A7 A8 A9 A10 A11 1 0.05786 0.05763 0.03432 -0.03432 -0.05763 A12 A13 A14 A15 A16 1 -0.05787 -0.01304 0.00000 0.01304 0.05787 A17 A18 D1 D2 D3 1 0.05763 0.03432 -0.11996 -0.11719 0.15079 D4 D5 D6 D7 D8 1 0.15355 0.15355 -0.11717 0.15084 -0.11989 D9 D10 D11 D12 D13 1 -0.11993 -0.11719 0.15081 0.15354 0.15360 D14 D15 D16 1 -0.11714 0.15085 -0.11989 RFO step: Lambda0=7.025630078D-15 Lambda=-1.65234756D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010986 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R2 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R3 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R4 3.84462 0.00001 0.00000 0.00062 0.00062 3.84524 R5 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R6 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R7 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R8 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R9 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R10 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R11 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R12 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R13 3.84462 0.00001 0.00000 0.00062 0.00062 3.84524 R14 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R15 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R16 4.70829 0.00000 0.00000 0.00050 0.00050 4.70878 R17 4.55090 0.00000 0.00000 0.00034 0.00034 4.55124 R18 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R19 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R20 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R21 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R22 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65880 R23 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R24 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 A1 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A2 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A3 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A4 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A5 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A6 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A7 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A8 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A9 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A10 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A11 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A12 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A13 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A14 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A15 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A16 2.07509 0.00000 0.00000 0.00005 0.00005 2.07514 A17 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A18 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 D1 2.86499 0.00000 0.00000 0.00011 0.00011 2.86510 D2 -0.65695 0.00000 0.00000 0.00029 0.00029 -0.65666 D3 0.33927 0.00000 0.00000 -0.00012 -0.00012 0.33915 D4 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D5 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D6 0.65695 0.00000 0.00000 -0.00029 -0.00029 0.65666 D7 -0.33927 0.00000 0.00000 0.00012 0.00012 -0.33915 D8 -2.86499 0.00000 0.00000 -0.00011 -0.00011 -2.86510 D9 2.86499 0.00000 0.00000 0.00011 0.00011 2.86510 D10 -0.65695 0.00000 0.00000 0.00029 0.00029 -0.65666 D11 0.33927 0.00000 0.00000 -0.00012 -0.00012 0.33915 D12 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D13 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D14 0.65695 0.00000 0.00000 -0.00029 -0.00029 0.65666 D15 -0.33927 0.00000 0.00000 0.00012 0.00012 -0.33915 D16 -2.86499 0.00000 0.00000 -0.00011 -0.00011 -2.86510 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-8.261732D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.407 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0345 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4082 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4915 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4082 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R10 R(4,6) 1.407 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0878 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0345 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4915 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4082 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4915 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4082 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0878 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R20 R(9,12) 1.407 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R22 R(12,14) 1.407 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.7063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.894 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.7367 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.9543 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.7367 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.894 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.7063 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.2495 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.2494 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.7063 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.894 -DE/DX = 0.0 ! ! A13 A(9,12,13) 117.7367 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.9543 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.7367 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.894 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.7063 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.2495 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.1519 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -37.6406 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 19.4388 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.6463 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.6463 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 37.6406 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -19.4388 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.152 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.1519 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -37.6406 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 19.4388 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.6462 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) -177.6463 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) 37.6406 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -19.4388 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985320 1.224532 0.251869 2 1 0 -0.831960 1.306850 1.325617 3 1 0 -1.326170 2.151629 -0.205872 4 6 0 -1.436959 0.000303 -0.274406 5 1 0 -1.835411 0.000388 -1.289214 6 6 0 -0.985823 -1.224115 0.251861 7 1 0 -1.327054 -2.151069 -0.205887 8 1 0 -0.832496 -1.306504 1.325608 9 6 0 0.985818 1.224129 -0.251854 10 1 0 0.832491 1.306518 -1.325602 11 1 0 1.327049 2.151082 0.205894 12 6 0 1.436954 -0.000290 0.274412 13 1 0 1.835405 -0.000376 1.289219 14 6 0 0.985315 -1.224518 -0.251864 15 1 0 1.326164 -2.151616 0.205876 16 1 0 0.831954 -1.306836 -1.325612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087764 0.000000 3 H 1.088676 1.817513 0.000000 4 C 1.407011 2.152479 2.155267 0.000000 5 H 2.143855 3.090485 2.461867 1.090228 0.000000 6 C 2.448647 2.753618 3.423595 1.407011 2.143855 7 H 3.423595 3.814162 4.302698 2.155267 2.461867 8 H 2.753618 2.613355 3.814162 2.152479 3.090485 9 C 2.034484 2.408231 2.491517 2.714426 3.245456 10 H 2.408231 3.130393 2.574456 2.821634 2.970690 11 H 2.491517 2.574456 2.684980 3.535008 4.106334 12 C 2.714426 2.821634 3.535008 2.925847 3.626747 13 H 3.245456 2.970690 4.106334 3.626747 4.485890 14 C 3.183551 3.492672 4.091875 2.714426 3.245456 15 H 4.091876 4.227565 5.071718 3.535007 4.106333 16 H 3.492672 4.077865 4.227564 2.821633 2.970689 6 7 8 9 10 6 C 0.000000 7 H 1.088675 0.000000 8 H 1.087764 1.817513 0.000000 9 C 3.183551 4.091876 3.492672 0.000000 10 H 3.492673 4.227565 4.077865 1.087764 0.000000 11 H 4.091876 5.071718 4.227564 1.088676 1.817513 12 C 2.714426 3.535007 2.821633 1.407011 2.152479 13 H 3.245456 4.106333 2.970689 2.143855 3.090485 14 C 2.034484 2.491517 2.408231 2.448647 2.753618 15 H 2.491517 2.684979 2.574456 3.423595 3.814162 16 H 2.408231 2.574457 3.130393 2.753618 2.613355 11 12 13 14 15 11 H 0.000000 12 C 2.155267 0.000000 13 H 2.461867 1.090228 0.000000 14 C 3.423595 1.407011 2.143855 0.000000 15 H 4.302698 2.155267 2.461867 1.088675 0.000000 16 H 3.814162 2.152479 3.090485 1.087764 1.817513 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 0.984653 1.224324 -0.255415 2 1 0 0.827437 1.306679 -1.328603 3 1 0 1.327341 2.151350 0.201096 4 6 0 1.437937 0.000001 0.269224 5 1 0 1.840047 0.000001 1.282587 6 6 0 0.984655 -1.224322 -0.255416 7 1 0 1.327345 -2.151348 0.201095 8 1 0 0.827439 -1.306676 -1.328604 9 6 0 -0.984656 1.224322 0.255415 10 1 0 -0.827439 1.306677 1.328603 11 1 0 -1.327345 2.151347 -0.201096 12 6 0 -1.437937 -0.000002 -0.269224 13 1 0 -1.840047 -0.000002 -1.282587 14 6 0 -0.984653 -1.224324 0.255416 15 1 0 -1.327341 -2.151350 -0.201095 16 1 0 -0.827436 -1.306678 1.328604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748432 3.9385847 2.4024455 ********************************************************************** 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 -- -10.18283 -10.18283 -10.18281 -10.18280 -10.16816 Alpha occ. eigenvalues -- -10.16815 -0.80641 -0.75363 -0.69793 -0.63532 Alpha occ. eigenvalues -- -0.55680 -0.54372 -0.47220 -0.45391 -0.43431 Alpha occ. eigenvalues -- -0.40684 -0.37415 -0.35978 -0.35794 -0.35361 Alpha occ. eigenvalues -- -0.33595 -0.25296 -0.19968 Alpha virt. eigenvalues -- -0.00255 0.04722 0.10968 0.11102 0.12956 Alpha virt. eigenvalues -- 0.14051 0.14951 0.15433 0.18824 0.18925 Alpha virt. eigenvalues -- 0.19794 0.19832 0.22205 0.31015 0.31530 Alpha virt. eigenvalues -- 0.35597 0.35823 0.52184 0.53340 0.54044 Alpha virt. eigenvalues -- 0.55064 0.57940 0.58695 0.61919 0.66405 Alpha virt. eigenvalues -- 0.66837 0.67394 0.68273 0.75728 0.75797 Alpha virt. eigenvalues -- 0.80367 0.82198 0.83396 0.85795 0.86421 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95304 0.96653 0.98292 Alpha virt. eigenvalues -- 0.98897 0.99555 1.05754 1.13967 1.22362 Alpha virt. eigenvalues -- 1.23829 1.25200 1.29000 1.41577 1.51105 Alpha virt. eigenvalues -- 1.84540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102994 0.378846 0.359115 0.522654 -0.051088 -0.054947 2 H 0.378846 0.588953 -0.042283 -0.037797 0.005261 -0.007505 3 H 0.359115 -0.042283 0.594025 -0.028876 -0.007042 0.005434 4 C 0.522654 -0.037797 -0.028876 4.889677 0.380873 0.522654 5 H -0.051088 0.005261 -0.007042 0.380873 0.618116 -0.051088 6 C -0.054947 -0.007505 0.005434 0.522654 -0.051088 5.102993 7 H 0.005434 -0.000067 -0.000210 -0.028876 -0.007042 0.359115 8 H -0.007505 0.004511 -0.000067 -0.037797 0.005261 0.378846 9 C 0.136584 -0.021163 -0.009110 -0.039183 -0.000981 -0.022149 10 H -0.021163 0.002094 -0.001992 -0.007238 0.001396 -0.000280 11 H -0.009110 -0.001992 -0.000454 0.002008 -0.000039 0.000541 12 C -0.039183 -0.007238 0.002008 -0.053872 -0.000457 -0.039183 13 H -0.000981 0.001396 -0.000039 -0.000457 0.000027 -0.000981 14 C -0.022149 -0.000280 0.000541 -0.039183 -0.000981 0.136584 15 H 0.000541 -0.000033 -0.000002 0.002008 -0.000039 -0.009110 16 H -0.000280 0.000055 -0.000033 -0.007238 0.001396 -0.021163 7 8 9 10 11 12 1 C 0.005434 -0.007505 0.136584 -0.021163 -0.009110 -0.039183 2 H -0.000067 0.004511 -0.021163 0.002094 -0.001992 -0.007238 3 H -0.000210 -0.000067 -0.009110 -0.001992 -0.000454 0.002008 4 C -0.028876 -0.037797 -0.039183 -0.007238 0.002008 -0.053872 5 H -0.007042 0.005261 -0.000981 0.001396 -0.000039 -0.000457 6 C 0.359115 0.378846 -0.022149 -0.000280 0.000541 -0.039183 7 H 0.594025 -0.042283 0.000541 -0.000033 -0.000002 0.002008 8 H -0.042283 0.588953 -0.000280 0.000055 -0.000033 -0.007238 9 C 0.000541 -0.000280 5.102994 0.378846 0.359115 0.522654 10 H -0.000033 0.000055 0.378846 0.588953 -0.042283 -0.037797 11 H -0.000002 -0.000033 0.359115 -0.042283 0.594025 -0.028876 12 C 0.002008 -0.007238 0.522654 -0.037797 -0.028876 4.889677 13 H -0.000039 0.001396 -0.051088 0.005261 -0.007042 0.380873 14 C -0.009110 -0.021163 -0.054947 -0.007505 0.005434 0.522654 15 H -0.000454 -0.001992 0.005434 -0.000067 -0.000210 -0.028876 16 H -0.001992 0.002094 -0.007505 0.004511 -0.000067 -0.037797 13 14 15 16 1 C -0.000981 -0.022149 0.000541 -0.000280 2 H 0.001396 -0.000280 -0.000033 0.000055 3 H -0.000039 0.000541 -0.000002 -0.000033 4 C -0.000457 -0.039183 0.002008 -0.007238 5 H 0.000027 -0.000981 -0.000039 0.001396 6 C -0.000981 0.136584 -0.009110 -0.021163 7 H -0.000039 -0.009110 -0.000454 -0.001992 8 H 0.001396 -0.021163 -0.001992 0.002094 9 C -0.051088 -0.054947 0.005434 -0.007505 10 H 0.005261 -0.007505 -0.000067 0.004511 11 H -0.007042 0.005434 -0.000210 -0.000067 12 C 0.380873 0.522654 -0.028876 -0.037797 13 H 0.618116 -0.051088 -0.007042 0.005261 14 C -0.051088 5.102993 0.359115 0.378846 15 H -0.007042 0.359115 0.594025 -0.042283 16 H 0.005261 0.378846 -0.042283 0.588953 Mulliken atomic charges: 1 1 C -0.299764 2 H 0.137243 3 H 0.128985 4 C -0.039357 5 H 0.106427 6 C -0.299763 7 H 0.128985 8 H 0.137243 9 C -0.299764 10 H 0.137243 11 H 0.128985 12 C -0.039356 13 H 0.106427 14 C -0.299763 15 H 0.128985 16 H 0.137243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033535 2 H 0.000000 3 H 0.000000 4 C 0.067070 5 H 0.000000 6 C -0.033535 7 H 0.000000 8 H 0.000000 9 C -0.033535 10 H 0.000000 11 H 0.000000 12 C 0.067070 13 H 0.000000 14 C -0.033535 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 581.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6037 YY= -35.5609 ZZ= -36.4986 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3826 YY= 2.6602 ZZ= 1.7224 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.2101 YYYY= -322.1369 ZZZZ= -91.9689 XXXY= -0.0001 XXXZ= 10.9802 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6389 ZZZY= 0.0000 XXYY= -113.9004 XXZZ= -75.0857 YYZZ= -71.0199 XXYZ= 0.0000 YYXZ= 3.3003 ZZXY= 0.0000 N-N= 2.288560351057D+02 E-N=-1.000581522246D+03 KE= 2.330633908703D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C6H10|PCUSER|16-Dec-2010|0||# opt=(calcf c,ts,noeigen) freq b3lyp/6-31g geom=connectivity||Title Card Required| |0,1|C,-0.9853202923,1.2245315886,0.2518689118|H,-0.8319595014,1.30685 04498,1.3256172485|H,-1.3261696585,2.1516287454,-0.2058722055|C,-1.436 9593401,0.0003027682,-0.2744063761|H,-1.8354107321,0.0003881819,-1.289 2135394|C,-0.9858234533,-1.2241150406,0.2518605051|H,-1.3270539046,-2. 1510689031,-0.2058867234|H,-0.8324959513,-1.3065041221,1.3256081309|C, 0.9858181258,1.2241285035,-0.2518542463|H,0.8324912939,1.3065184662,-1 .3256019599|H,1.327048586,2.1510820207,0.2058938467|C,1.4369540171,-0. 0002898291,0.2744118401|H,1.8354054016,-0.0003757804,1.2892190333|C,0. 9853147626,-1.2245181869,-0.251864196|H,1.3261640671,-2.151615651,0.20 58762106|H,0.8319535796,-1.3068362111,-1.3256124805||Version=IA32W-G03 RevE.01|State=1-A|HF=-234.5054675|RMSD=7.694e-009|RMSF=6.942e-006|Ther mal=0.|Dipole=0.0000007,-0.0000013,0.0000002|PG=C01 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 6 minutes 21.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:23:22 2010. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\dm108\mod3\tschair6g31.chk Charge = 0 Multiplicity = 1 C,0,-0.9853202923,1.2245315886,0.2518689118 H,0,-0.8319595014,1.3068504498,1.3256172485 H,0,-1.3261696585,2.1516287454,-0.2058722055 C,0,-1.4369593401,0.0003027682,-0.2744063761 H,0,-1.8354107321,0.0003881819,-1.2892135394 C,0,-0.9858234533,-1.2241150406,0.2518605051 H,0,-1.3270539046,-2.1510689031,-0.2058867234 H,0,-0.8324959513,-1.3065041221,1.3256081309 C,0,0.9858181258,1.2241285035,-0.2518542463 H,0,0.8324912939,1.3065184662,-1.3256019599 H,0,1.327048586,2.1510820207,0.2058938467 C,0,1.4369540171,-0.0002898291,0.2744118401 H,0,1.8354054016,-0.0003757804,1.2892190333 C,0,0.9853147626,-1.2245181869,-0.251864196 H,0,1.3261640671,-2.151615651,0.2058762106 H,0,0.8319535796,-1.3068362111,-1.3256124805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.407 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0345 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4082 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4915 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.4082 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4915 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.407 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0345 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.4915 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4082 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.4915 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4082 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.407 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.407 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0887 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2495 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.7063 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.894 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 117.7367 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.9543 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 117.7367 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.894 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.7063 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.2495 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.2494 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.7063 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 118.894 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 117.7367 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.9543 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.7367 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 118.894 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.7063 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.2495 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.1519 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -37.6406 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 19.4388 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.6463 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -177.6463 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 37.6406 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -19.4388 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -164.152 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.1519 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -37.6406 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 19.4388 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.6462 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) -177.6463 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) 37.6406 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -19.4388 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -164.152 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985320 1.224532 0.251869 2 1 0 -0.831960 1.306850 1.325617 3 1 0 -1.326170 2.151629 -0.205872 4 6 0 -1.436959 0.000303 -0.274406 5 1 0 -1.835411 0.000388 -1.289214 6 6 0 -0.985823 -1.224115 0.251861 7 1 0 -1.327054 -2.151069 -0.205887 8 1 0 -0.832496 -1.306504 1.325608 9 6 0 0.985818 1.224129 -0.251854 10 1 0 0.832491 1.306518 -1.325602 11 1 0 1.327049 2.151082 0.205894 12 6 0 1.436954 -0.000290 0.274412 13 1 0 1.835405 -0.000376 1.289219 14 6 0 0.985315 -1.224518 -0.251864 15 1 0 1.326164 -2.151616 0.205876 16 1 0 0.831954 -1.306836 -1.325612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087764 0.000000 3 H 1.088676 1.817513 0.000000 4 C 1.407011 2.152479 2.155267 0.000000 5 H 2.143855 3.090485 2.461867 1.090228 0.000000 6 C 2.448647 2.753618 3.423595 1.407011 2.143855 7 H 3.423595 3.814162 4.302698 2.155267 2.461867 8 H 2.753618 2.613355 3.814162 2.152479 3.090485 9 C 2.034484 2.408231 2.491517 2.714426 3.245456 10 H 2.408231 3.130393 2.574456 2.821634 2.970690 11 H 2.491517 2.574456 2.684980 3.535008 4.106334 12 C 2.714426 2.821634 3.535008 2.925847 3.626747 13 H 3.245456 2.970690 4.106334 3.626747 4.485890 14 C 3.183551 3.492672 4.091875 2.714426 3.245456 15 H 4.091876 4.227565 5.071718 3.535007 4.106333 16 H 3.492672 4.077865 4.227564 2.821633 2.970689 6 7 8 9 10 6 C 0.000000 7 H 1.088675 0.000000 8 H 1.087764 1.817513 0.000000 9 C 3.183551 4.091876 3.492672 0.000000 10 H 3.492673 4.227565 4.077865 1.087764 0.000000 11 H 4.091876 5.071718 4.227564 1.088676 1.817513 12 C 2.714426 3.535007 2.821633 1.407011 2.152479 13 H 3.245456 4.106333 2.970689 2.143855 3.090485 14 C 2.034484 2.491517 2.408231 2.448647 2.753618 15 H 2.491517 2.684979 2.574456 3.423595 3.814162 16 H 2.408231 2.574457 3.130393 2.753618 2.613355 11 12 13 14 15 11 H 0.000000 12 C 2.155267 0.000000 13 H 2.461867 1.090228 0.000000 14 C 3.423595 1.407011 2.143855 0.000000 15 H 4.302698 2.155267 2.461867 1.088675 0.000000 16 H 3.814162 2.152479 3.090485 1.087764 1.817513 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 0.984653 1.224324 -0.255415 2 1 0 0.827437 1.306679 -1.328603 3 1 0 1.327341 2.151350 0.201096 4 6 0 1.437937 0.000001 0.269224 5 1 0 1.840047 0.000001 1.282587 6 6 0 0.984655 -1.224322 -0.255416 7 1 0 1.327345 -2.151348 0.201095 8 1 0 0.827439 -1.306676 -1.328604 9 6 0 -0.984656 1.224322 0.255415 10 1 0 -0.827439 1.306677 1.328603 11 1 0 -1.327345 2.151347 -0.201096 12 6 0 -1.437937 -0.000002 -0.269224 13 1 0 -1.840047 -0.000002 -1.282587 14 6 0 -0.984653 -1.224324 0.255416 15 1 0 -1.327341 -2.151350 -0.201095 16 1 0 -0.827436 -1.306678 1.328604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4748432 3.9385847 2.4024455 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8560351057 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: \\icfs16.cc.ic.ac.uk\dm108\mod3\tschair6g31.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= 5707282. SCF Done: E(RB+HF-LYP) = -234.505467503 A.U. after 2 cycles Convg = 0.6697D-08 -V/T = 2.0062 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. 48 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.57D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 66.97 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 -- -10.18283 -10.18283 -10.18281 -10.18280 -10.16816 Alpha occ. eigenvalues -- -10.16815 -0.80641 -0.75363 -0.69793 -0.63532 Alpha occ. eigenvalues -- -0.55680 -0.54372 -0.47220 -0.45391 -0.43431 Alpha occ. eigenvalues -- -0.40684 -0.37415 -0.35978 -0.35794 -0.35361 Alpha occ. eigenvalues -- -0.33595 -0.25296 -0.19968 Alpha virt. eigenvalues -- -0.00255 0.04722 0.10968 0.11102 0.12956 Alpha virt. eigenvalues -- 0.14051 0.14951 0.15433 0.18824 0.18925 Alpha virt. eigenvalues -- 0.19794 0.19832 0.22205 0.31015 0.31530 Alpha virt. eigenvalues -- 0.35597 0.35823 0.52184 0.53340 0.54044 Alpha virt. eigenvalues -- 0.55064 0.57940 0.58695 0.61919 0.66405 Alpha virt. eigenvalues -- 0.66837 0.67394 0.68273 0.75728 0.75797 Alpha virt. eigenvalues -- 0.80367 0.82198 0.83396 0.85795 0.86421 Alpha virt. eigenvalues -- 0.88576 0.91686 0.95304 0.96653 0.98292 Alpha virt. eigenvalues -- 0.98897 0.99555 1.05754 1.13967 1.22362 Alpha virt. eigenvalues -- 1.23829 1.25200 1.29000 1.41577 1.51105 Alpha virt. eigenvalues -- 1.84540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.102993 0.378846 0.359115 0.522654 -0.051088 -0.054947 2 H 0.378846 0.588953 -0.042283 -0.037797 0.005261 -0.007505 3 H 0.359115 -0.042283 0.594025 -0.028876 -0.007042 0.005434 4 C 0.522654 -0.037797 -0.028876 4.889677 0.380873 0.522654 5 H -0.051088 0.005261 -0.007042 0.380873 0.618116 -0.051088 6 C -0.054947 -0.007505 0.005434 0.522654 -0.051088 5.102993 7 H 0.005434 -0.000067 -0.000210 -0.028876 -0.007042 0.359115 8 H -0.007505 0.004511 -0.000067 -0.037797 0.005261 0.378846 9 C 0.136584 -0.021163 -0.009110 -0.039183 -0.000981 -0.022149 10 H -0.021163 0.002094 -0.001992 -0.007238 0.001396 -0.000280 11 H -0.009110 -0.001992 -0.000454 0.002008 -0.000039 0.000541 12 C -0.039183 -0.007238 0.002008 -0.053872 -0.000457 -0.039183 13 H -0.000981 0.001396 -0.000039 -0.000457 0.000027 -0.000981 14 C -0.022149 -0.000280 0.000541 -0.039183 -0.000981 0.136584 15 H 0.000541 -0.000033 -0.000002 0.002008 -0.000039 -0.009110 16 H -0.000280 0.000055 -0.000033 -0.007238 0.001396 -0.021163 7 8 9 10 11 12 1 C 0.005434 -0.007505 0.136584 -0.021163 -0.009110 -0.039183 2 H -0.000067 0.004511 -0.021163 0.002094 -0.001992 -0.007238 3 H -0.000210 -0.000067 -0.009110 -0.001992 -0.000454 0.002008 4 C -0.028876 -0.037797 -0.039183 -0.007238 0.002008 -0.053872 5 H -0.007042 0.005261 -0.000981 0.001396 -0.000039 -0.000457 6 C 0.359115 0.378846 -0.022149 -0.000280 0.000541 -0.039183 7 H 0.594025 -0.042283 0.000541 -0.000033 -0.000002 0.002008 8 H -0.042283 0.588953 -0.000280 0.000055 -0.000033 -0.007238 9 C 0.000541 -0.000280 5.102993 0.378846 0.359115 0.522654 10 H -0.000033 0.000055 0.378846 0.588953 -0.042283 -0.037797 11 H -0.000002 -0.000033 0.359115 -0.042283 0.594025 -0.028876 12 C 0.002008 -0.007238 0.522654 -0.037797 -0.028876 4.889677 13 H -0.000039 0.001396 -0.051088 0.005261 -0.007042 0.380873 14 C -0.009110 -0.021163 -0.054947 -0.007505 0.005434 0.522654 15 H -0.000454 -0.001992 0.005434 -0.000067 -0.000210 -0.028876 16 H -0.001992 0.002094 -0.007505 0.004511 -0.000067 -0.037797 13 14 15 16 1 C -0.000981 -0.022149 0.000541 -0.000280 2 H 0.001396 -0.000280 -0.000033 0.000055 3 H -0.000039 0.000541 -0.000002 -0.000033 4 C -0.000457 -0.039183 0.002008 -0.007238 5 H 0.000027 -0.000981 -0.000039 0.001396 6 C -0.000981 0.136584 -0.009110 -0.021163 7 H -0.000039 -0.009110 -0.000454 -0.001992 8 H 0.001396 -0.021163 -0.001992 0.002094 9 C -0.051088 -0.054947 0.005434 -0.007505 10 H 0.005261 -0.007505 -0.000067 0.004511 11 H -0.007042 0.005434 -0.000210 -0.000067 12 C 0.380873 0.522654 -0.028876 -0.037797 13 H 0.618116 -0.051088 -0.007042 0.005261 14 C -0.051088 5.102993 0.359115 0.378846 15 H -0.007042 0.359115 0.594025 -0.042283 16 H 0.005261 0.378846 -0.042283 0.588953 Mulliken atomic charges: 1 1 C -0.299763 2 H 0.137243 3 H 0.128985 4 C -0.039357 5 H 0.106427 6 C -0.299763 7 H 0.128985 8 H 0.137243 9 C -0.299763 10 H 0.137243 11 H 0.128985 12 C -0.039357 13 H 0.106427 14 C -0.299763 15 H 0.128985 16 H 0.137243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033535 2 H 0.000000 3 H 0.000000 4 C 0.067070 5 H 0.000000 6 C -0.033535 7 H 0.000000 8 H 0.000000 9 C -0.033535 10 H 0.000000 11 H 0.000000 12 C 0.067070 13 H 0.000000 14 C -0.033535 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103413 2 H -0.020942 3 H 0.001686 4 C -0.178856 5 H 0.010543 6 C 0.103413 7 H 0.001686 8 H -0.020942 9 C 0.103413 10 H -0.020942 11 H 0.001686 12 C -0.178856 13 H 0.010543 14 C 0.103413 15 H 0.001686 16 H -0.020942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084157 2 H 0.000000 3 H 0.000000 4 C -0.168314 5 H 0.000000 6 C 0.084157 7 H 0.000000 8 H 0.000000 9 C 0.084157 10 H 0.000000 11 H 0.000000 12 C -0.168314 13 H 0.000000 14 C 0.084157 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6037 YY= -35.5609 ZZ= -36.4986 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3826 YY= 2.6602 ZZ= 1.7224 XY= 0.0000 XZ= 1.7254 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.2101 YYYY= -322.1369 ZZZZ= -91.9689 XXXY= -0.0001 XXXZ= 10.9802 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.6389 ZZZY= 0.0000 XXYY= -113.9004 XXZZ= -75.0857 YYZZ= -71.0199 XXYZ= 0.0000 YYXZ= 3.3003 ZZXY= 0.0000 N-N= 2.288560351057D+02 E-N=-1.000581522302D+03 KE= 2.330633908786D+02 Exact polarizability: 71.128 0.000 76.851 6.026 0.000 52.933 Approx polarizability: 124.254 0.000 122.284 14.122 0.000 76.178 Full mass-weighted force constant matrix: Low frequencies --- -561.9415 0.0002 0.0005 0.0010 21.1202 23.3149 Low frequencies --- 40.3594 192.3003 259.8020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9820272 1.7162491 0.4723465 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 -- -561.9415 192.3003 259.7751 Red. masses -- 10.2923 2.1904 7.9991 Frc consts -- 1.9149 0.0477 0.3180 IR Inten -- 0.0377 0.7352 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.03 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 -0.12 -0.03 0.02 0.16 0.20 0.15 0.14 -0.04 -0.03 3 1 0.15 0.02 0.00 0.01 -0.05 0.33 0.24 0.02 -0.03 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.15 0.00 0.00 5 1 0.00 0.01 0.00 0.00 -0.21 0.00 0.15 0.00 0.00 6 6 -0.45 -0.03 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 -0.15 0.02 0.00 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.12 -0.03 -0.02 -0.16 0.20 -0.15 0.14 0.04 -0.03 9 6 -0.45 -0.03 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 1 0.12 -0.03 -0.02 -0.16 0.20 -0.15 -0.14 -0.04 0.03 11 1 -0.15 0.02 0.00 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.15 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.21 0.00 -0.15 0.00 0.00 14 6 0.45 -0.03 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 15 1 0.15 0.02 0.00 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.12 -0.03 0.02 0.16 0.20 0.15 -0.14 0.04 0.03 4 5 6 A A A Frequencies -- 381.0601 382.6674 449.1162 Red. masses -- 4.3007 1.9526 1.7953 Frc consts -- 0.3679 0.1685 0.2134 IR Inten -- 0.0000 3.3946 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 -0.04 0.04 -0.05 -0.06 -0.01 -0.08 -0.07 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.10 -0.03 -0.34 -0.08 3 1 0.16 0.14 0.05 -0.03 0.02 -0.16 -0.06 0.04 -0.27 4 6 0.00 0.12 0.00 -0.08 0.00 0.14 -0.03 0.00 0.11 5 1 0.00 0.10 0.00 -0.37 0.00 0.26 -0.17 0.00 0.16 6 6 -0.19 0.17 0.04 0.04 0.05 -0.06 -0.01 0.08 -0.07 7 1 -0.16 0.14 -0.05 -0.03 -0.02 -0.16 -0.06 -0.04 -0.27 8 1 -0.26 0.23 0.04 0.18 0.24 -0.10 -0.03 0.34 -0.08 9 6 0.19 -0.17 -0.04 0.04 0.05 -0.06 0.01 -0.08 0.07 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.10 0.03 -0.34 0.08 11 1 0.16 -0.14 0.05 -0.03 -0.02 -0.16 0.06 0.04 0.27 12 6 0.00 -0.12 0.00 -0.08 0.00 0.14 0.03 0.00 -0.11 13 1 0.00 -0.10 0.00 -0.37 0.00 0.26 0.17 0.00 -0.16 14 6 -0.19 -0.17 0.04 0.04 -0.05 -0.06 0.01 0.08 0.07 15 1 -0.16 -0.14 -0.05 -0.03 0.02 -0.16 0.06 -0.04 0.27 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.10 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 487.5090 511.7189 791.0391 Red. masses -- 1.5432 2.6670 1.3786 Frc consts -- 0.2161 0.4115 0.5083 IR Inten -- 0.7494 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.04 -0.06 0.07 -0.01 -0.03 -0.02 2 1 0.20 0.27 -0.01 -0.09 -0.16 0.07 0.14 0.06 -0.04 3 1 0.00 -0.03 0.24 -0.05 0.01 -0.06 -0.30 -0.01 0.16 4 6 -0.10 0.00 -0.04 0.23 0.00 0.03 0.11 0.00 -0.05 5 1 -0.36 0.00 0.07 0.57 0.00 -0.11 -0.42 0.00 0.16 6 6 0.05 -0.07 0.00 -0.04 0.06 0.07 -0.01 0.03 -0.02 7 1 0.00 0.03 0.24 -0.05 -0.01 -0.06 -0.30 0.01 0.16 8 1 0.20 -0.27 -0.01 -0.09 0.16 0.07 0.14 -0.06 -0.04 9 6 0.05 -0.07 0.00 0.04 -0.06 -0.07 0.01 -0.03 0.02 10 1 0.20 -0.27 -0.01 0.09 -0.16 -0.07 -0.14 0.06 0.04 11 1 0.00 0.03 0.24 0.05 0.01 0.06 0.30 -0.01 -0.16 12 6 -0.10 0.00 -0.04 -0.23 0.00 -0.03 -0.11 0.00 0.05 13 1 -0.36 0.00 0.07 -0.57 0.00 0.11 0.42 0.00 -0.16 14 6 0.05 0.07 0.00 0.04 0.06 -0.07 0.01 0.03 0.02 15 1 0.00 -0.03 0.24 0.05 -0.01 0.06 0.30 0.01 -0.16 16 1 0.20 0.27 -0.01 0.09 0.16 -0.07 -0.14 -0.06 0.04 10 11 12 A A A Frequencies -- 808.5739 830.9366 886.0957 Red. masses -- 1.6615 1.1417 1.1054 Frc consts -- 0.6400 0.4644 0.5114 IR Inten -- 131.1992 0.0000 27.4034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 -0.02 -0.03 -0.04 0.00 -0.03 -0.01 2 1 -0.13 -0.03 0.03 0.29 0.18 -0.07 -0.11 0.08 0.02 3 1 0.36 -0.03 -0.12 -0.22 -0.10 0.25 -0.43 0.01 0.20 4 6 -0.15 0.00 0.02 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 0.33 0.00 -0.18 0.00 0.06 0.00 0.00 0.12 0.00 6 6 0.04 -0.03 0.00 0.02 -0.03 0.04 0.00 -0.03 0.01 7 1 0.36 0.03 -0.12 0.22 -0.10 -0.25 0.43 0.01 -0.20 8 1 -0.13 0.03 0.03 -0.29 0.18 0.07 0.11 0.08 -0.02 9 6 0.04 -0.03 0.00 -0.02 0.03 -0.04 0.00 -0.03 0.01 10 1 -0.13 0.03 0.03 0.29 -0.18 -0.07 0.11 0.08 -0.02 11 1 0.36 0.03 -0.12 -0.22 0.10 0.25 0.43 0.01 -0.20 12 6 -0.15 0.00 0.02 0.00 0.02 0.00 0.00 0.04 0.00 13 1 0.33 0.00 -0.18 0.00 -0.06 0.00 0.00 0.12 0.00 14 6 0.04 0.03 0.00 0.02 0.03 0.04 0.00 -0.03 -0.01 15 1 0.36 -0.03 -0.12 0.22 0.10 -0.25 -0.43 0.01 0.20 16 1 -0.13 -0.03 0.03 -0.29 -0.18 0.07 -0.11 0.08 0.02 13 14 15 A A A Frequencies -- 944.0803 1000.7443 1002.4717 Red. masses -- 1.2838 1.6156 1.1737 Frc consts -- 0.6742 0.9533 0.6949 IR Inten -- 0.0327 0.0000 32.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.08 0.03 -0.09 -0.02 -0.01 -0.04 -0.03 2 1 0.27 0.27 -0.10 -0.09 0.08 0.02 0.24 0.06 -0.05 3 1 0.10 -0.16 0.18 -0.27 -0.12 0.25 -0.17 -0.07 0.17 4 6 0.00 -0.02 0.00 -0.10 0.00 0.01 -0.04 0.00 0.04 5 1 0.00 0.17 0.00 0.34 0.00 -0.17 0.46 0.00 -0.16 6 6 0.01 0.00 0.08 0.03 0.09 -0.02 -0.01 0.04 -0.03 7 1 -0.10 -0.16 -0.18 -0.27 0.12 0.25 -0.17 0.07 0.17 8 1 -0.27 0.27 0.10 -0.09 -0.08 0.02 0.24 -0.06 -0.05 9 6 0.01 0.00 0.08 -0.03 -0.09 0.02 -0.01 0.04 -0.03 10 1 -0.27 0.27 0.10 0.09 0.08 -0.02 0.24 -0.06 -0.05 11 1 -0.10 -0.16 -0.18 0.27 -0.12 -0.25 -0.17 0.07 0.17 12 6 0.00 -0.02 0.00 0.10 0.00 -0.01 -0.04 0.00 0.04 13 1 0.00 0.17 0.00 -0.34 0.00 0.17 0.46 0.00 -0.16 14 6 -0.01 0.00 -0.08 -0.03 0.09 0.02 -0.01 -0.04 -0.03 15 1 0.10 -0.16 0.18 0.27 0.12 -0.25 -0.17 -0.07 0.17 16 1 0.27 0.27 -0.10 0.09 -0.08 -0.02 0.24 0.06 -0.05 16 17 18 A A A Frequencies -- 1009.5324 1036.3404 1050.5365 Red. masses -- 1.0587 1.0268 1.6999 Frc consts -- 0.6357 0.6497 1.1053 IR Inten -- 0.0000 0.8569 0.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.12 0.01 2 1 0.21 -0.26 -0.02 -0.37 0.18 0.08 0.08 0.05 0.01 3 1 -0.26 0.17 -0.10 0.20 -0.12 0.07 0.32 -0.30 0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 0.00 -0.26 0.00 0.00 0.17 0.00 -0.18 0.00 0.02 6 6 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.03 0.12 0.01 7 1 0.26 0.17 0.10 -0.20 -0.12 -0.07 0.32 0.30 0.13 8 1 -0.21 -0.26 0.02 0.37 0.18 -0.08 0.08 -0.05 0.01 9 6 0.01 -0.01 0.03 0.01 -0.01 -0.01 -0.03 0.12 0.01 10 1 0.21 0.26 -0.02 0.37 0.18 -0.08 0.08 -0.05 0.01 11 1 -0.26 -0.17 -0.10 -0.20 -0.12 -0.07 0.32 0.30 0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 13 1 0.00 0.26 0.00 0.00 0.17 0.00 -0.18 0.00 0.02 14 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 -0.12 0.01 15 1 0.26 -0.17 0.10 0.20 -0.12 0.07 0.32 -0.30 0.13 16 1 -0.21 0.26 0.02 -0.37 0.18 0.08 0.08 0.05 0.01 19 20 21 A A A Frequencies -- 1058.9365 1112.7239 1126.6374 Red. masses -- 1.3264 1.1844 1.2351 Frc consts -- 0.8763 0.8640 0.9237 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 -0.02 0.04 -0.04 0.07 -0.02 -0.02 2 1 0.23 0.03 -0.03 0.41 0.00 -0.12 -0.34 0.06 0.05 3 1 0.35 -0.25 0.07 -0.10 0.07 -0.02 -0.33 0.07 0.09 4 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.06 0.00 -0.01 0.31 0.00 -0.09 0.00 0.03 0.00 6 6 -0.02 0.08 0.00 -0.02 -0.04 -0.04 -0.07 -0.02 0.02 7 1 0.35 0.25 0.07 -0.10 -0.07 -0.02 0.33 0.07 -0.09 8 1 0.23 -0.03 -0.03 0.41 0.00 -0.12 0.34 0.06 -0.05 9 6 0.02 -0.08 0.00 0.02 0.04 0.04 0.07 0.02 -0.02 10 1 -0.23 0.03 0.03 -0.41 0.00 0.12 -0.34 -0.06 0.05 11 1 -0.35 -0.25 -0.07 0.10 0.07 0.02 -0.33 -0.07 0.09 12 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.06 0.00 0.01 -0.31 0.00 0.09 0.00 -0.03 0.00 14 6 0.02 0.08 0.00 0.02 -0.04 0.04 -0.07 0.02 0.02 15 1 -0.35 0.25 -0.07 0.10 -0.07 0.02 0.33 -0.07 -0.09 16 1 -0.23 -0.03 0.03 -0.41 0.00 0.12 0.34 -0.06 -0.05 22 23 24 A A A Frequencies -- 1152.8473 1287.1906 1287.3011 Red. masses -- 1.4027 1.4208 1.9900 Frc consts -- 1.0984 1.3870 1.9429 IR Inten -- 2.4958 0.9043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 -0.03 0.02 -0.08 2 1 -0.40 0.09 0.07 0.16 -0.20 0.03 -0.17 0.40 -0.03 3 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 0.11 -0.08 0.05 4 6 -0.03 0.00 0.01 0.00 0.09 0.00 0.07 0.00 0.15 5 1 -0.04 0.00 0.01 0.00 0.56 0.00 0.05 0.00 0.17 6 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 -0.03 -0.02 -0.08 7 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 0.11 0.08 0.05 8 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 -0.17 -0.40 -0.03 9 6 0.07 0.06 -0.03 0.00 -0.05 -0.06 0.03 0.02 0.08 10 1 -0.40 -0.09 0.07 -0.16 -0.20 -0.03 0.17 0.40 0.03 11 1 -0.20 0.06 0.16 -0.10 -0.08 -0.03 -0.11 -0.08 -0.05 12 6 -0.03 0.00 0.01 0.00 0.09 0.00 -0.07 0.00 -0.15 13 1 -0.04 0.00 0.01 0.00 0.56 0.00 -0.05 0.00 -0.17 14 6 0.07 -0.06 -0.03 0.00 -0.05 0.06 0.03 -0.02 0.08 15 1 -0.20 -0.06 0.16 0.10 -0.08 0.03 -0.11 0.08 -0.05 16 1 -0.40 0.09 0.07 0.16 -0.20 0.03 0.17 -0.40 0.03 25 26 27 A A A Frequencies -- 1310.1115 1324.0074 1467.2941 Red. masses -- 2.0758 1.2790 1.4118 Frc consts -- 2.0992 1.3210 1.7908 IR Inten -- 1.0324 0.0000 2.3089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.02 2 1 -0.11 0.39 -0.05 0.07 -0.19 0.04 -0.02 -0.18 -0.02 3 1 0.19 -0.07 -0.01 -0.04 -0.02 0.05 0.11 -0.20 0.24 4 6 0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.13 0.00 5 1 0.05 0.00 0.17 0.00 0.63 0.00 0.00 -0.45 0.00 6 6 -0.05 -0.03 -0.08 -0.03 -0.04 -0.05 0.02 -0.01 0.02 7 1 0.19 0.07 -0.01 0.04 -0.02 -0.05 -0.11 -0.20 -0.24 8 1 -0.11 -0.39 -0.05 -0.07 -0.19 -0.04 0.02 -0.18 0.02 9 6 -0.05 -0.03 -0.08 0.03 0.04 0.05 0.02 -0.01 0.02 10 1 -0.11 -0.39 -0.05 0.07 0.19 0.04 0.02 -0.18 0.02 11 1 0.19 0.07 -0.01 -0.04 0.02 0.05 -0.11 -0.20 -0.24 12 6 0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.13 0.00 13 1 0.05 0.00 0.17 0.00 -0.63 0.00 0.00 -0.45 0.00 14 6 -0.05 0.03 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.02 15 1 0.19 -0.07 -0.01 0.04 0.02 -0.05 0.11 -0.20 0.24 16 1 -0.11 0.39 -0.05 -0.07 0.19 -0.04 -0.02 -0.18 -0.02 28 29 30 A A A Frequencies -- 1493.3613 1560.4060 1560.6310 Red. masses -- 1.2196 1.2426 1.2286 Frc consts -- 1.6025 1.7827 1.7630 IR Inten -- 0.0000 7.8785 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.03 0.01 -0.06 0.03 2 1 0.08 0.27 0.02 -0.08 -0.32 -0.05 0.08 0.32 0.05 3 1 -0.07 0.19 -0.30 0.07 -0.15 0.32 -0.06 0.15 -0.33 4 6 0.00 -0.09 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 5 1 0.00 0.26 0.00 0.01 0.00 0.03 -0.02 0.00 -0.03 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.30 0.07 0.15 0.32 -0.06 -0.15 -0.33 8 1 -0.08 0.27 -0.02 -0.08 0.32 -0.05 0.08 -0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.27 0.02 -0.08 0.32 -0.05 -0.08 0.32 -0.05 11 1 -0.07 -0.19 -0.30 0.07 0.15 0.32 0.06 0.15 0.33 12 6 0.00 0.09 0.00 0.02 0.00 0.02 0.02 0.00 0.02 13 1 0.00 -0.26 0.00 0.01 0.00 0.03 0.02 0.00 0.03 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.30 0.07 -0.15 0.32 0.06 -0.15 0.33 16 1 -0.08 -0.27 -0.02 -0.08 -0.32 -0.05 -0.08 -0.32 -0.05 31 32 33 A A A Frequencies -- 1563.8531 1617.8190 3136.7751 Red. masses -- 1.6208 3.0179 1.0596 Frc consts -- 2.3354 4.6539 6.1428 IR Inten -- 0.3813 0.0000 28.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.01 2 1 0.11 0.34 0.04 0.04 0.31 0.07 -0.05 0.01 -0.27 3 1 0.01 0.07 -0.28 -0.03 0.00 -0.21 0.11 0.30 0.16 4 6 0.00 0.11 0.00 0.00 0.23 0.00 0.01 0.00 0.02 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.11 0.00 -0.28 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.01 7 1 -0.01 0.07 0.28 0.03 0.00 0.21 0.11 -0.30 0.16 8 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.01 -0.27 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.01 10 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.01 -0.27 11 1 -0.01 0.07 0.28 -0.03 0.00 -0.21 0.11 -0.30 0.16 12 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.01 0.00 0.02 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.11 0.00 -0.28 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.01 15 1 0.01 0.07 -0.28 0.03 0.00 0.21 0.11 0.30 0.16 16 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.01 -0.27 34 35 36 A A A Frequencies -- 3136.9137 3139.7425 3140.8079 Red. masses -- 1.0584 1.0626 1.0571 Frc consts -- 6.1364 6.1717 6.1439 IR Inten -- 0.0001 0.0000 49.6728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.06 -0.02 0.34 0.05 -0.01 0.25 -0.06 0.02 -0.35 3 1 -0.11 -0.30 -0.16 -0.10 -0.27 -0.14 0.11 0.29 0.15 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.15 0.00 0.37 0.00 0.00 0.00 6 6 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.30 0.16 -0.10 0.27 -0.14 -0.11 0.29 -0.15 8 1 -0.06 -0.02 -0.34 0.05 0.01 0.25 0.06 0.02 0.35 9 6 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.06 0.02 0.34 -0.05 -0.01 -0.25 0.06 0.02 0.35 11 1 -0.11 0.30 -0.16 0.10 -0.27 0.14 -0.11 0.29 -0.15 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 14 6 0.00 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.30 0.16 0.10 0.27 0.14 0.11 0.29 0.15 16 1 -0.06 0.02 -0.34 -0.05 0.01 -0.25 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3149.8525 3151.6917 3214.4632 Red. masses -- 1.0869 1.0833 1.1139 Frc consts -- 6.3538 6.3399 6.7813 IR Inten -- 23.7764 0.0000 12.7041 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 -0.04 0.01 -0.22 -0.05 0.02 -0.26 -0.05 0.03 -0.34 3 1 0.03 0.08 0.04 0.04 0.12 0.06 -0.11 -0.31 -0.15 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.03 -0.08 0.04 0.04 -0.12 0.06 0.11 -0.31 0.15 8 1 -0.04 -0.01 -0.22 -0.05 -0.02 -0.26 0.05 0.03 0.34 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.22 0.05 0.02 0.26 0.05 0.03 0.34 11 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 0.11 -0.31 0.15 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.03 0.08 0.04 -0.04 -0.12 -0.06 -0.11 -0.31 -0.15 16 1 -0.04 0.01 -0.22 0.05 -0.02 0.26 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3218.8603 3219.0008 3222.4047 Red. masses -- 1.1139 1.1132 1.1120 Frc consts -- 6.7998 6.7963 6.8035 IR Inten -- 0.0000 0.0000 64.1929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.05 -0.03 0.33 0.05 -0.03 0.35 -0.05 0.03 -0.34 3 1 0.11 0.30 0.15 0.11 0.30 0.14 -0.10 -0.29 -0.14 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.05 0.00 0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.11 -0.30 0.15 -0.11 0.30 -0.14 -0.10 0.29 -0.14 8 1 0.05 0.03 0.33 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.05 -0.03 -0.33 0.05 0.03 0.35 -0.05 -0.03 -0.34 11 1 -0.11 0.30 -0.15 0.11 -0.30 0.14 -0.10 0.29 -0.14 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.05 0.00 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.15 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.15 -0.11 -0.30 -0.14 -0.10 -0.29 -0.14 16 1 -0.05 0.03 -0.33 -0.05 0.03 -0.35 -0.05 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 403.30825 458.22074 751.21006 X 0.99990 0.00000 0.01416 Y 0.00000 1.00000 0.00000 Z -0.01416 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21476 0.18902 0.11530 Rotational constants (GHZ): 4.47484 3.93858 2.40245 1 imaginary frequencies ignored. Zero-point vibrational energy 374898.5 (Joules/Mol) 89.60289 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 276.68 373.76 548.26 550.57 646.18 (Kelvin) 701.42 736.25 1138.13 1163.36 1195.53 1274.89 1358.32 1439.85 1442.33 1452.49 1491.06 1511.49 1523.57 1600.96 1620.98 1658.69 1851.98 1852.14 1884.96 1904.95 2111.11 2148.61 2245.07 2245.40 2250.03 2327.68 4513.11 4513.31 4517.38 4518.92 4531.93 4534.58 4624.89 4631.22 4631.42 4636.32 Zero-point correction= 0.142791 (Hartree/Particle) Thermal correction to Energy= 0.148704 Thermal correction to Enthalpy= 0.149648 Thermal correction to Gibbs Free Energy= 0.113863 Sum of electronic and zero-point Energies= -234.362676 Sum of electronic and thermal Energies= -234.356764 Sum of electronic and thermal Enthalpies= -234.355819 Sum of electronic and thermal Free Energies= -234.391604 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.313 23.151 75.315 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.432 Vibrational 91.536 17.189 9.754 Vibration 1 0.634 1.851 2.206 Vibration 2 0.668 1.746 1.663 Vibration 3 0.751 1.511 1.035 Vibration 4 0.752 1.507 1.029 Vibration 5 0.808 1.363 0.798 Vibration 6 0.843 1.278 0.690 Vibration 7 0.867 1.224 0.629 Q Log10(Q) Ln(Q) Total Bot 0.423234D-52 -52.373419 -120.594254 Total V=0 0.202244D+14 13.305876 30.637912 Vib (Bot) 0.108568D-64 -64.964299 -149.585827 Vib (Bot) 1 0.103989D+01 0.016989 0.039119 Vib (Bot) 2 0.747774D+00 -0.126229 -0.290654 Vib (Bot) 3 0.474129D+00 -0.324104 -0.746277 Vib (Bot) 4 0.471605D+00 -0.326422 -0.751614 Vib (Bot) 5 0.382107D+00 -0.417816 -0.962056 Vib (Bot) 6 0.340847D+00 -0.467440 -1.076321 Vib (Bot) 7 0.317823D+00 -0.497815 -1.146261 Vib (V=0) 0.518795D+01 0.714996 1.646339 Vib (V=0) 1 0.165385D+01 0.218497 0.503109 Vib (V=0) 2 0.139954D+01 0.145984 0.336141 Vib (V=0) 3 0.118906D+01 0.075202 0.173160 Vib (V=0) 4 0.118732D+01 0.074568 0.171700 Vib (V=0) 5 0.112929D+01 0.052805 0.121589 Vib (V=0) 6 0.110513D+01 0.043412 0.099959 Vib (V=0) 7 0.109246D+01 0.038406 0.088434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133378D+06 5.125083 11.800940 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011687 -0.000010780 0.000001408 2 1 0.000005780 -0.000000245 -0.000000247 3 1 -0.000001520 -0.000003613 0.000009441 4 6 0.000004051 0.000000061 0.000013233 5 1 -0.000004918 -0.000000007 0.000012355 6 6 -0.000011708 0.000010794 0.000001350 7 1 -0.000001527 0.000003572 0.000009419 8 1 0.000005801 0.000000235 -0.000000201 9 6 0.000011712 -0.000010825 -0.000001386 10 1 -0.000005791 -0.000000241 0.000000234 11 1 0.000001510 -0.000003612 -0.000009440 12 6 -0.000004093 0.000000048 -0.000013239 13 1 0.000004910 -0.000000012 -0.000012372 14 6 0.000011755 0.000010815 -0.000001338 15 1 0.000001535 0.000003577 -0.000009432 16 1 -0.000005810 0.000000234 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013239 RMS 0.000006941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015704 RMS 0.000004934 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 --- -0.02404 0.00469 0.01794 0.01872 0.02101 Eigenvalues --- 0.02205 0.02630 0.02653 0.03004 0.03014 Eigenvalues --- 0.03122 0.03360 0.04701 0.06116 0.07015 Eigenvalues --- 0.09122 0.10941 0.11101 0.11381 0.12120 Eigenvalues --- 0.12158 0.14140 0.14842 0.15533 0.16164 Eigenvalues --- 0.19462 0.20426 0.24251 0.32803 0.32869 Eigenvalues --- 0.34269 0.34305 0.35320 0.35420 0.36845 Eigenvalues --- 0.37583 0.38583 0.39044 0.41737 0.48010 Eigenvalues --- 0.48486 0.492551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01093 -0.01347 -0.09494 0.40415 0.11732 R6 R7 R8 R9 R10 1 0.25244 0.11732 0.25244 0.00000 0.09494 R11 R12 R13 R14 R15 1 0.01347 0.01093 -0.40415 -0.25244 -0.11732 R16 R17 R18 R19 R20 1 -0.25244 -0.11732 -0.01093 -0.01347 -0.09494 R21 R22 R23 R24 A1 1 0.00000 0.09494 0.01347 0.01093 0.03110 A2 A3 A4 A5 A6 1 0.05716 0.06131 0.01436 0.00000 -0.01436 A7 A8 A9 A10 A11 1 -0.06131 -0.05716 -0.03110 0.03110 0.05716 A12 A13 A14 A15 A16 1 0.06131 0.01436 0.00000 -0.01436 -0.06131 A17 A18 D1 D2 D3 1 -0.05716 -0.03110 0.12150 0.11848 -0.14769 D4 D5 D6 D7 D8 1 -0.15071 -0.15071 0.11848 -0.14769 0.12150 D9 D10 D11 D12 D13 1 0.12150 0.11848 -0.14769 -0.15071 -0.15071 D14 D15 D16 1 0.11848 -0.14769 0.12150 Angle between quadratic step and forces= 74.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011323 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R2 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R3 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R4 3.84462 0.00001 0.00000 0.00064 0.00064 3.84526 R5 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R6 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R7 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R8 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R9 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R10 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R11 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R12 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R13 3.84462 0.00001 0.00000 0.00064 0.00064 3.84526 R14 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R15 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R16 4.70829 0.00000 0.00000 0.00051 0.00051 4.70880 R17 4.55090 0.00000 0.00000 0.00035 0.00035 4.55125 R18 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 R19 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R20 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R21 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R22 2.65887 -0.00002 0.00000 -0.00007 -0.00007 2.65879 R23 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R24 2.05558 0.00000 0.00000 -0.00002 -0.00002 2.05556 A1 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A2 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A3 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A4 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A5 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A6 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A7 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A8 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A9 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A10 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 A11 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A12 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A13 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A14 2.11105 0.00000 0.00000 0.00005 0.00005 2.11110 A15 2.05489 0.00000 0.00000 0.00001 0.00001 2.05490 A16 2.07509 0.00000 0.00000 0.00005 0.00005 2.07515 A17 2.07182 0.00000 0.00000 0.00004 0.00004 2.07185 A18 1.97658 0.00000 0.00000 0.00004 0.00004 1.97662 D1 2.86499 0.00000 0.00000 0.00012 0.00012 2.86511 D2 -0.65695 0.00000 0.00000 0.00031 0.00031 -0.65664 D3 0.33927 0.00000 0.00000 -0.00013 -0.00013 0.33914 D4 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D5 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D6 0.65695 0.00000 0.00000 -0.00031 -0.00031 0.65664 D7 -0.33927 0.00000 0.00000 0.00013 0.00013 -0.33914 D8 -2.86499 0.00000 0.00000 -0.00012 -0.00012 -2.86511 D9 2.86499 0.00000 0.00000 0.00012 0.00012 2.86511 D10 -0.65695 0.00000 0.00000 0.00031 0.00031 -0.65664 D11 0.33927 0.00000 0.00000 -0.00013 -0.00013 0.33914 D12 3.10051 0.00000 0.00000 0.00006 0.00006 3.10057 D13 -3.10051 0.00000 0.00000 -0.00006 -0.00006 -3.10057 D14 0.65695 0.00000 0.00000 -0.00031 -0.00031 0.65664 D15 -0.33927 0.00000 0.00000 0.00013 0.00013 -0.33914 D16 -2.86499 0.00000 0.00000 -0.00012 -0.00012 -2.86511 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-8.583968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.407 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0345 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4082 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4915 -DE/DX = 0.0 ! ! R7 R(2,9) 2.4082 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4915 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0902 -DE/DX = 0.0 ! ! R10 R(4,6) 1.407 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0878 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0345 -DE/DX = 0.0 ! ! R14 R(6,15) 2.4915 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4082 -DE/DX = 0.0 ! ! R16 R(7,14) 2.4915 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4082 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0878 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0887 -DE/DX = 0.0 ! ! R20 R(9,12) 1.407 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0902 -DE/DX = 0.0 ! ! R22 R(12,14) 1.407 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2495 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.7063 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.894 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.7367 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.9543 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.7367 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.894 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.7063 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.2495 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.2494 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.7063 -DE/DX = 0.0 ! ! A12 A(11,9,12) 118.894 -DE/DX = 0.0 ! ! A13 A(9,12,13) 117.7367 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.9543 -DE/DX = 0.0 ! ! A15 A(13,12,14) 117.7367 -DE/DX = 0.0 ! ! A16 A(12,14,15) 118.894 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.7063 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.2495 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.1519 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -37.6406 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 19.4388 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.6463 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.6463 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 37.6406 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -19.4388 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.152 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.1519 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -37.6406 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 19.4388 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.6462 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) -177.6463 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) 37.6406 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -19.4388 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -164.152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|16-Dec-2010|0||#N Geom=All Check Guess=Read SCRF=Check GenChk RB3LYP/6-31G Freq||Title Card Requi red||0,1|C,-0.9853202923,1.2245315886,0.2518689118|H,-0.8319595014,1.3 068504498,1.3256172485|H,-1.3261696585,2.1516287454,-0.2058722055|C,-1 .4369593401,0.0003027682,-0.2744063761|H,-1.8354107321,0.0003881819,-1 .2892135394|C,-0.9858234533,-1.2241150406,0.2518605051|H,-1.3270539046 ,-2.1510689031,-0.2058867234|H,-0.8324959513,-1.3065041221,1.325608130 9|C,0.9858181258,1.2241285035,-0.2518542463|H,0.8324912939,1.306518466 2,-1.3256019599|H,1.327048586,2.1510820207,0.2058938467|C,1.4369540171 ,-0.0002898291,0.2744118401|H,1.8354054016,-0.0003757804,1.2892190333| C,0.9853147626,-1.2245181869,-0.251864196|H,1.3261640671,-2.151615651, 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Job cpu time: 0 days 0 hours 4 minutes 32.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 13:27:54 2010.