Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-6793.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 6794. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.03, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 14-Feb-2005 ********************************************* %chk=PC2.chk -------------------------------------------------------- # b3lyp/6-31g(d) guess=read geom=checkpoint freq=noraman -------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=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; 1/10=4,30=1/3; 99//99; --------------------------------------------- cyclopropene 2 (Schreiner JOC 1996, 61, 7030) --------------------------------------------- Redundant internal coordinates taken from checkpoint file: PC2.chk Charge = 0 Multiplicity = 1 C,0,-0.5825801875,-1.0883489306,-1.3957343333 C,0,-0.5069395649,-1.0464809819,-0.0981831668 C,0,0.2256378622,-1.0388406859,1.1288417367 C,0,0.9435399093,0.1061247098,1.3131948777 C,0,-1.0234718355,0.2329591868,-0.8181696279 C,0,-0.0755405002,1.3368880347,-0.5844510617 C,0,0.8701743592,1.2270800096,0.393854617 H,0,0.2322923406,-1.8665413697,1.8314908409 H,0,1.5947030534,0.1984955937,2.1792529472 H,0,-2.088385625,0.4873581849,-0.8341338855 H,0,-0.2023978264,2.2897255004,-1.0985033542 H,0,1.5430478126,2.0619660578,0.5762388948 H,0,-0.1841800112,-1.5472920221,-2.2904636936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3004 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5079 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4291 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5563 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3639 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.4516 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4737 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.095 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3651 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 144.8474 calculate D2E/DX2 analytically ! ! A2 A(5,1,13) 142.7819 calculate D2E/DX2 analytically ! ! A3 A(1,2,3) 152.4603 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 124.2596 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 112.9764 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 123.6912 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 123.3155 calculate D2E/DX2 analytically ! ! A8 A(3,4,7) 122.4149 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 119.6114 calculate D2E/DX2 analytically ! ! A10 A(7,4,9) 117.9728 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 121.9413 calculate D2E/DX2 analytically ! ! A12 A(1,5,10) 118.8386 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 109.2056 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 121.3667 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 116.9898 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.9345 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 120.34 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 119.2679 calculate D2E/DX2 analytically ! ! A19 A(4,7,6) 123.4364 calculate D2E/DX2 analytically ! ! A20 A(4,7,12) 117.0831 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.1434 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 40.8795 calculate D2E/DX2 analytically ! ! D2 D(13,1,5,6) -65.9475 calculate D2E/DX2 analytically ! ! D3 D(13,1,5,10) 96.5707 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 68.8463 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -109.6991 calculate D2E/DX2 analytically ! ! D6 D(5,2,3,4) -27.8747 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,8) 153.5799 calculate D2E/DX2 analytically ! ! D8 D(3,2,5,6) 32.9321 calculate D2E/DX2 analytically ! ! D9 D(3,2,5,10) -107.8902 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,7) 4.5103 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,9) -175.8314 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) -176.9379 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,9) 2.7203 calculate D2E/DX2 analytically ! ! D14 D(3,4,7,6) 11.8945 calculate D2E/DX2 analytically ! ! D15 D(3,4,7,12) -174.8424 calculate D2E/DX2 analytically ! ! D16 D(9,4,7,6) -167.769 calculate D2E/DX2 analytically ! ! D17 D(9,4,7,12) 5.494 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,7) -69.0825 calculate D2E/DX2 analytically ! ! D19 D(1,5,6,11) 118.7354 calculate D2E/DX2 analytically ! ! D20 D(2,5,6,7) -14.6538 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,11) 173.1642 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,7) 128.0936 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,11) -44.0885 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,4) -4.9602 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,12) -178.0919 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,4) 167.3057 calculate D2E/DX2 analytically ! ! D27 D(11,6,7,12) -5.826 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582580 -1.088349 -1.395734 2 6 0 -0.506940 -1.046481 -0.098183 3 6 0 0.225638 -1.038841 1.128842 4 6 0 0.943540 0.106125 1.313195 5 6 0 -1.023472 0.232959 -0.818170 6 6 0 -0.075541 1.336888 -0.584451 7 6 0 0.870174 1.227080 0.393855 8 1 0 0.232292 -1.866541 1.831491 9 1 0 1.594703 0.198496 2.179253 10 1 0 -2.088386 0.487358 -0.834134 11 1 0 -0.202398 2.289726 -1.098503 12 1 0 1.543048 2.061966 0.576239 13 1 0 -0.184180 -1.547292 -2.290464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.300428 0.000000 3 C 2.651255 1.429097 0.000000 4 C 3.330782 2.329030 1.363934 0.000000 5 C 1.507920 1.556327 2.639811 2.903091 0.000000 6 C 2.607114 2.470427 2.944515 2.480799 1.473722 7 C 3.267160 2.703262 2.467799 1.451589 2.458287 8 H 3.418272 2.223197 1.085748 2.160073 3.606320 9 H 4.379163 3.339698 2.123371 1.087475 3.980021 10 H 2.250711 2.322769 3.396654 3.734827 1.094995 11 H 3.412370 3.496235 4.027857 3.449286 2.232272 12 H 4.281525 3.784143 3.414080 2.174357 3.446254 13 H 1.081616 2.271801 3.481109 4.122123 2.457917 6 7 8 9 10 6 C 0.000000 7 C 1.365107 0.000000 8 H 4.024114 3.470473 0.000000 9 H 3.423990 2.184165 2.498295 0.000000 10 H 2.198997 3.287586 4.246404 4.767503 0.000000 11 H 1.090065 2.122913 5.103761 4.283282 2.622093 12 H 2.119615 1.087684 4.327460 2.458627 4.201886 13 H 3.352727 4.001796 4.155223 5.117672 3.144312 11 12 13 11 H 0.000000 12 H 2.429654 0.000000 13 H 4.017935 4.922199 0.000000 Stoichiometry C7H6 Framework group C1[X(C7H6)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.755511 -0.377081 0.497964 2 6 0 0.742570 -0.889826 -0.136195 3 6 0 -0.581462 -1.425257 -0.186899 4 6 0 -1.543801 -0.489528 0.055241 5 6 0 1.101999 0.590137 -0.456621 6 6 0 -0.013182 1.460318 -0.043084 7 6 0 -1.233337 0.916616 0.238212 8 1 0 -0.801071 -2.472048 -0.373578 9 1 0 -2.586598 -0.793047 0.110500 10 1 0 1.629776 0.862130 -1.376668 11 1 0 0.090870 2.544706 -0.082036 12 1 0 -2.055707 1.573785 0.511879 13 1 0 2.352939 -0.427800 1.398186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7611002 3.6048056 2.2559504 Standard basis: 6-31G(d) (6D, 7F) There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 257.6119252867 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Initial guess read from the checkpoint file: PC2.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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -270.217893091 A.U. after 1 cycles Convg = 0.6748D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 117 NOA= 24 NOB= 24 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 225 with in-core refinement. Isotropic polarizability for W= 0.000000 64.15 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20533 -10.20308 -10.20284 -10.20193 -10.19537 Alpha occ. eigenvalues -- -10.18992 -10.18788 -0.88833 -0.79576 -0.74642 Alpha occ. eigenvalues -- -0.64137 -0.59871 -0.55177 -0.50577 -0.48960 Alpha occ. eigenvalues -- -0.45585 -0.43050 -0.40012 -0.37533 -0.35389 Alpha occ. eigenvalues -- -0.33591 -0.26283 -0.25289 -0.21242 Alpha virt. eigenvalues -- -0.02983 0.00138 0.07786 0.11039 0.13163 Alpha virt. eigenvalues -- 0.14678 0.16083 0.17117 0.18109 0.21219 Alpha virt. eigenvalues -- 0.23989 0.26053 0.29376 0.33264 0.38816 Alpha virt. eigenvalues -- 0.43589 0.47593 0.48656 0.52399 0.54854 Alpha virt. eigenvalues -- 0.55165 0.56972 0.58982 0.59704 0.60188 Alpha virt. eigenvalues -- 0.62876 0.63670 0.64780 0.67343 0.70293 Alpha virt. eigenvalues -- 0.70965 0.74968 0.77354 0.79441 0.84245 Alpha virt. eigenvalues -- 0.84846 0.86298 0.88138 0.89801 0.91593 Alpha virt. eigenvalues -- 0.92593 0.95024 0.97657 1.01104 1.07742 Alpha virt. eigenvalues -- 1.12469 1.20694 1.23413 1.24865 1.32267 Alpha virt. eigenvalues -- 1.43851 1.48840 1.50576 1.51968 1.56599 Alpha virt. eigenvalues -- 1.61014 1.68513 1.71916 1.76433 1.80556 Alpha virt. eigenvalues -- 1.88242 1.89181 1.92768 1.97355 1.99292 Alpha virt. eigenvalues -- 2.02773 2.05646 2.12724 2.16721 2.24745 Alpha virt. eigenvalues -- 2.25565 2.28438 2.35912 2.39883 2.48374 Alpha virt. eigenvalues -- 2.48953 2.53386 2.58428 2.61344 2.63569 Alpha virt. eigenvalues -- 2.69741 2.78334 2.85308 2.92513 3.11184 Alpha virt. eigenvalues -- 3.25782 4.06446 4.14594 4.15178 4.32745 Alpha virt. eigenvalues -- 4.40074 4.46422 4.66674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.124700 0.575321 -0.086882 -0.009983 0.252615 -0.026128 2 C 0.575321 4.858354 0.431995 -0.025844 0.270083 -0.039854 3 C -0.086882 0.431995 4.999063 0.618315 -0.030996 -0.026578 4 C -0.009983 -0.025844 0.618315 4.857220 -0.033807 -0.026611 5 C 0.252615 0.270083 -0.030996 -0.033807 5.051260 0.418062 6 C -0.026128 -0.039854 -0.026578 -0.026611 0.418062 4.941438 7 C -0.003199 -0.034570 -0.036318 0.469796 -0.040046 0.630430 8 H 0.003527 -0.036348 0.349013 -0.041906 0.002889 -0.000077 9 H 0.000051 0.006139 -0.049417 0.362911 0.000243 0.005221 10 H -0.032292 -0.029658 -0.001046 0.001214 0.364340 -0.052784 11 H 0.002398 0.004735 0.000079 0.004829 -0.048697 0.350004 12 H -0.000141 -0.000194 0.005880 -0.047000 0.006447 -0.048131 13 H 0.358411 -0.041458 -0.002529 -0.000095 -0.030115 -0.003092 7 8 9 10 11 12 1 C -0.003199 0.003527 0.000051 -0.032292 0.002398 -0.000141 2 C -0.034570 -0.036348 0.006139 -0.029658 0.004735 -0.000194 3 C -0.036318 0.349013 -0.049417 -0.001046 0.000079 0.005880 4 C 0.469796 -0.041906 0.362911 0.001214 0.004829 -0.047000 5 C -0.040046 0.002889 0.000243 0.364340 -0.048697 0.006447 6 C 0.630430 -0.000077 0.005221 -0.052784 0.350004 -0.048131 7 C 4.847475 0.004204 -0.041913 0.002268 -0.041206 0.362123 8 H 0.004204 0.576324 -0.005527 0.000032 0.000016 -0.000133 9 H -0.041913 -0.005527 0.592660 0.000015 -0.000128 -0.006150 10 H 0.002268 0.000032 0.000015 0.613818 0.000692 -0.000201 11 H -0.041206 0.000016 -0.000128 0.000692 0.604862 -0.007565 12 H 0.362123 -0.000133 -0.006150 -0.000201 -0.007565 0.608757 13 H 0.000391 0.000205 0.000006 0.001019 0.000253 0.000010 13 1 C 0.358411 2 C -0.041458 3 C -0.002529 4 C -0.000095 5 C -0.030115 6 C -0.003092 7 C 0.000391 8 H 0.000205 9 H 0.000006 10 H 0.001019 11 H 0.000253 12 H 0.000010 13 H 0.568943 Mulliken atomic charges: 1 1 C -0.158398 2 C 0.061298 3 C -0.170578 4 C -0.129041 5 C -0.182279 6 C -0.121900 7 C -0.119435 8 H 0.147781 9 H 0.135891 10 H 0.132584 11 H 0.129729 12 H 0.126297 13 H 0.148051 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010347 2 C 0.061298 3 C -0.022797 4 C 0.006850 5 C -0.049695 6 C 0.007829 7 C 0.006863 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.132999 2 C -0.022865 3 C 0.006861 4 C 0.017408 5 C 0.078248 6 C 0.012525 7 C -0.034220 8 H 0.025922 9 H 0.014559 10 H -0.043167 11 H -0.003068 12 H 0.010911 13 H 0.069885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063114 2 C -0.022865 3 C 0.032783 4 C 0.031967 5 C 0.035081 6 C 0.009457 7 C -0.023309 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 579.2442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4773 Y= -0.0621 Z= 0.2790 Tot= 0.5563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0127 YY= -37.7309 ZZ= -41.5958 XY= 0.6197 XZ= 0.6707 YZ= 0.0913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1004 YY= 1.3822 ZZ= -2.4827 XY= 0.6197 XZ= 0.6707 YZ= 0.0913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3878 YYY= -0.1226 ZZZ= 1.0840 XYY= -3.9844 XXY= -0.4144 XXZ= 5.2493 XZZ= 4.8019 YZZ= -0.0076 YYZ= -1.4306 XYZ= -2.5188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.5656 YYYY= -286.8929 ZZZZ= -78.2523 XXXY= 0.0452 XXXZ= 7.1866 YYYX= 5.6435 YYYZ= 3.3588 ZZZX= 3.6948 ZZZY= -2.0881 XXYY= -119.1156 XXZZ= -75.6125 YYZZ= -68.4146 XXYZ= -1.4428 YYXZ= -0.6050 ZZXY= -0.5480 N-N= 2.576119252867D+02 E-N=-1.140475288001D+03 KE= 2.675444681733D+02 Exact polarizability: 81.412 2.364 73.172 0.874 -0.099 37.880 Approx polarizability: 140.372 8.917 126.957 2.726 2.686 59.153 Full mass-weighted force constant matrix: Low frequencies --- -7.9321 0.0007 0.0008 0.0009 14.2618 17.3420 Low frequencies --- 233.5119 325.5075 385.3103 Diagonal vibrational polarizability: 5.7082929 1.8766559 5.1206597 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 -- 233.5114 325.5069 385.3099 Red. masses -- 2.8983 2.7465 2.0468 Frc consts -- 0.0931 0.1715 0.1790 IR Inten -- 0.8430 6.6062 11.7617 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.05 -0.13 -0.03 0.16 0.03 0.11 -0.07 -0.03 2 6 -0.01 0.04 0.11 -0.02 -0.06 0.20 0.00 -0.03 0.14 3 6 0.00 0.01 0.13 -0.02 -0.01 -0.08 -0.01 0.05 -0.11 4 6 -0.06 0.02 -0.16 0.00 0.03 -0.13 -0.01 0.01 0.09 5 6 -0.05 -0.04 0.03 -0.06 -0.08 -0.13 0.02 0.03 0.11 6 6 -0.01 0.01 0.16 0.04 -0.03 0.00 -0.06 0.00 -0.10 7 6 -0.08 0.03 -0.12 0.08 -0.03 0.16 -0.05 0.01 0.03 8 1 0.04 -0.04 0.33 -0.05 0.04 -0.33 -0.04 0.12 -0.49 9 1 -0.06 0.00 -0.25 -0.04 0.11 -0.38 -0.01 0.00 -0.02 10 1 -0.28 -0.07 -0.11 -0.17 -0.25 -0.24 -0.04 -0.01 0.06 11 1 0.07 0.01 0.38 0.08 -0.03 0.08 -0.19 0.00 -0.54 12 1 -0.10 0.03 -0.17 0.14 -0.05 0.38 -0.10 0.05 -0.18 13 1 0.49 -0.12 -0.33 0.25 0.39 -0.14 0.43 -0.17 -0.25 4 5 6 A A A Frequencies -- 539.4984 562.9377 612.6742 Red. masses -- 4.8133 4.1150 4.0015 Frc consts -- 0.8254 0.7683 0.8850 IR Inten -- 8.1549 8.7975 8.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.07 0.15 -0.08 -0.01 -0.02 0.19 -0.03 2 6 0.23 -0.10 -0.09 -0.05 0.24 0.03 0.10 -0.13 -0.02 3 6 0.12 0.18 -0.03 -0.02 0.15 0.08 -0.06 0.13 -0.04 4 6 0.06 0.14 -0.02 -0.22 -0.03 -0.07 -0.16 0.01 0.15 5 6 -0.18 -0.22 -0.04 0.16 0.04 -0.07 0.14 0.01 -0.04 6 6 -0.14 -0.09 -0.03 -0.01 -0.16 -0.11 0.09 -0.23 0.16 7 6 -0.19 0.15 0.10 0.00 -0.14 0.13 -0.09 -0.03 -0.14 8 1 -0.04 0.19 0.06 0.21 0.11 0.03 -0.14 0.18 -0.27 9 1 0.12 -0.09 -0.05 -0.23 -0.04 -0.29 -0.14 -0.07 0.12 10 1 -0.14 -0.14 0.01 0.21 0.02 -0.04 0.12 0.18 -0.01 11 1 0.14 -0.12 -0.02 -0.15 -0.14 -0.06 0.06 -0.23 0.17 12 1 -0.17 0.14 0.17 0.15 -0.01 0.26 0.01 0.20 -0.40 13 1 -0.45 0.09 0.47 -0.43 -0.09 0.38 0.09 0.46 -0.09 7 8 9 A A A Frequencies -- 623.3163 701.2821 752.3400 Red. masses -- 2.5574 1.7886 1.7682 Frc consts -- 0.5854 0.5183 0.5897 IR Inten -- 12.4031 32.0078 34.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.12 -0.08 0.01 0.10 -0.04 -0.03 0.08 2 6 -0.05 0.19 0.04 0.08 -0.03 -0.11 0.00 0.13 -0.09 3 6 0.01 0.07 -0.20 -0.01 0.03 0.07 0.03 0.00 0.11 4 6 -0.01 -0.06 0.10 -0.04 0.02 -0.06 0.02 -0.04 0.08 5 6 -0.03 -0.12 -0.05 0.07 0.01 0.02 -0.06 -0.07 -0.06 6 6 0.01 -0.01 0.00 -0.06 -0.03 -0.10 0.03 0.00 0.05 7 6 0.00 0.01 -0.10 -0.04 0.01 0.05 0.02 0.01 -0.02 8 1 0.18 -0.04 0.23 -0.06 0.02 0.18 0.07 0.13 -0.65 9 1 0.05 -0.17 0.56 -0.03 -0.04 -0.02 -0.05 0.07 -0.54 10 1 -0.12 -0.30 -0.16 0.18 0.04 0.09 -0.09 -0.08 -0.08 11 1 0.15 -0.01 0.37 0.00 -0.02 0.18 0.03 -0.01 -0.06 12 1 0.05 -0.02 0.13 0.04 0.00 0.31 -0.05 0.05 -0.31 13 1 0.31 -0.10 -0.09 0.70 -0.20 -0.43 0.18 -0.13 -0.08 10 11 12 A A A Frequencies -- 799.5111 905.3605 934.7042 Red. masses -- 1.4998 5.4566 1.7050 Frc consts -- 0.5649 2.6352 0.8777 IR Inten -- 5.1869 3.5642 2.1700 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.02 0.21 0.10 0.07 0.03 -0.01 0.02 2 6 0.03 -0.05 0.05 0.19 -0.01 -0.16 0.02 -0.02 0.00 3 6 -0.03 -0.04 0.03 -0.18 -0.05 -0.03 -0.04 -0.06 -0.10 4 6 -0.01 -0.03 0.07 -0.28 -0.12 -0.01 -0.01 -0.06 0.09 5 6 0.03 0.03 -0.02 -0.17 -0.11 0.16 0.10 0.00 -0.05 6 6 -0.05 0.08 -0.07 0.04 0.20 -0.05 -0.03 0.07 -0.02 7 6 -0.03 0.03 -0.10 0.20 -0.06 0.01 -0.05 0.07 0.09 8 1 -0.08 0.07 -0.48 -0.13 -0.08 0.00 -0.01 -0.17 0.46 9 1 -0.03 -0.01 -0.08 -0.36 0.17 0.19 -0.09 0.06 -0.62 10 1 0.13 -0.01 0.03 -0.13 -0.06 0.20 0.09 -0.08 -0.08 11 1 0.12 0.09 0.62 0.09 0.19 -0.20 0.01 0.08 0.24 12 1 0.06 -0.08 0.47 0.20 0.00 -0.14 -0.18 0.12 -0.39 13 1 -0.15 -0.03 0.12 0.11 0.37 0.16 0.01 0.09 0.04 13 14 15 A A A Frequencies -- 951.1669 959.9814 988.3038 Red. masses -- 2.1285 2.1975 1.3681 Frc consts -- 1.1346 1.1932 0.7873 IR Inten -- 7.6318 1.9639 1.5280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.03 -0.02 0.03 -0.04 0.01 0.01 0.00 2 6 0.06 -0.13 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 3 6 0.06 0.15 0.01 0.01 0.12 -0.04 -0.02 0.02 0.03 4 6 -0.07 -0.02 0.01 0.06 0.05 0.11 0.04 0.05 -0.04 5 6 0.05 0.04 -0.07 -0.14 0.01 0.08 -0.01 0.00 0.00 6 6 -0.01 0.15 0.07 -0.01 -0.07 -0.06 -0.06 -0.02 -0.08 7 6 0.04 -0.10 -0.03 0.11 -0.13 -0.09 0.06 -0.08 0.07 8 1 0.07 0.14 0.07 -0.06 0.06 0.43 -0.15 0.09 -0.16 9 1 -0.04 -0.11 -0.01 -0.04 0.29 -0.63 0.06 0.07 0.32 10 1 -0.29 -0.48 -0.41 -0.03 0.18 0.20 -0.03 -0.03 -0.02 11 1 -0.37 0.18 -0.09 -0.01 -0.07 0.21 -0.01 0.00 0.57 12 1 -0.02 -0.16 -0.04 0.18 -0.15 0.14 -0.13 -0.01 -0.67 13 1 -0.11 -0.41 0.05 -0.01 -0.17 -0.05 -0.03 -0.06 0.02 16 17 18 A A A Frequencies -- 1014.7457 1017.9049 1062.6507 Red. masses -- 1.5049 2.1100 1.5598 Frc consts -- 0.9130 1.2881 1.0377 IR Inten -- 1.6892 2.5903 21.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.09 -0.04 0.10 0.04 0.13 0.02 2 6 0.03 -0.04 0.08 0.04 0.04 0.00 0.05 0.03 -0.02 3 6 0.02 0.01 -0.01 -0.12 -0.05 -0.02 -0.06 -0.10 -0.02 4 6 -0.06 -0.04 -0.01 0.08 0.09 0.01 0.02 0.02 0.00 5 6 -0.09 0.00 -0.13 0.02 0.00 -0.15 0.03 0.04 0.03 6 6 0.04 0.03 0.02 -0.05 0.02 0.10 -0.01 -0.09 0.00 7 6 0.01 0.02 0.02 -0.01 -0.09 -0.05 -0.01 0.04 -0.01 8 1 0.13 -0.03 0.02 -0.49 0.02 0.05 -0.20 -0.08 -0.01 9 1 -0.04 -0.11 0.09 0.02 0.34 0.08 -0.03 0.18 0.01 10 1 0.43 0.45 0.30 0.25 0.20 0.05 -0.40 -0.14 -0.27 11 1 0.12 0.02 -0.03 -0.47 0.05 -0.20 0.02 -0.10 -0.05 12 1 0.01 0.10 -0.15 -0.13 -0.31 0.11 0.08 0.12 0.08 13 1 -0.01 -0.62 0.00 0.14 0.09 0.08 -0.15 -0.73 0.11 19 20 21 A A A Frequencies -- 1149.8539 1184.8414 1217.2203 Red. masses -- 2.4631 1.1237 1.1246 Frc consts -- 1.9187 0.9294 0.9817 IR Inten -- 3.6731 0.9474 0.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.12 -0.01 0.01 -0.01 0.00 -0.02 0.03 2 6 -0.06 0.04 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.00 3 6 -0.02 0.05 0.02 0.03 -0.04 -0.01 -0.01 0.02 0.00 4 6 0.05 -0.01 -0.01 -0.03 0.06 0.01 -0.01 0.00 0.00 5 6 0.10 -0.22 0.08 0.02 -0.04 0.00 0.01 0.06 -0.02 6 6 -0.01 0.08 0.02 -0.03 -0.01 0.01 0.04 0.01 -0.02 7 6 -0.04 -0.04 0.01 -0.01 0.00 -0.01 -0.04 -0.04 0.01 8 1 -0.18 0.10 -0.03 0.67 -0.16 -0.08 0.02 0.01 0.02 9 1 0.07 -0.10 -0.06 -0.19 0.64 0.13 -0.06 0.18 0.03 10 1 0.45 -0.30 0.25 0.09 -0.07 0.04 -0.19 0.14 -0.11 11 1 0.07 0.07 -0.14 -0.16 0.00 0.05 0.69 -0.05 -0.13 12 1 -0.34 -0.43 0.07 -0.06 -0.07 0.02 -0.40 -0.47 -0.01 13 1 -0.14 -0.30 -0.07 0.00 -0.02 -0.02 0.02 0.00 0.02 22 23 24 A A A Frequencies -- 1358.0643 1411.4471 1463.7131 Red. masses -- 1.2688 1.5738 1.7689 Frc consts -- 1.3788 1.8473 2.2329 IR Inten -- 3.0871 1.9309 0.7043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.04 0.01 0.02 -0.02 -0.01 -0.01 2 6 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 0.01 0.01 3 6 0.06 -0.02 -0.01 -0.13 -0.02 0.00 0.11 -0.01 -0.01 4 6 -0.01 -0.01 0.00 0.01 0.09 0.02 -0.07 -0.06 0.00 5 6 -0.06 0.10 -0.01 -0.07 0.09 0.00 -0.05 0.02 0.02 6 6 0.00 -0.01 0.02 0.07 -0.05 -0.01 0.15 -0.06 -0.05 7 6 -0.05 -0.04 0.00 0.01 0.02 0.00 0.01 0.13 0.02 8 1 -0.27 0.04 0.03 0.46 -0.14 -0.04 -0.36 0.08 0.03 9 1 -0.09 0.27 0.06 0.19 -0.53 -0.12 -0.16 0.21 0.06 10 1 0.47 -0.68 0.10 0.22 -0.40 0.05 -0.02 -0.02 0.04 11 1 0.26 -0.05 -0.07 -0.15 -0.03 0.06 -0.55 0.01 0.20 12 1 0.12 0.18 -0.05 -0.23 -0.29 -0.02 -0.44 -0.42 0.03 13 1 0.01 0.02 -0.03 0.04 -0.03 0.03 -0.02 0.01 -0.02 25 26 27 A A A Frequencies -- 1547.5407 1647.6470 1846.5500 Red. masses -- 6.5608 4.6736 8.0944 Frc consts -- 9.2574 7.4754 16.2614 IR Inten -- 1.6992 1.6730 18.0797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.04 0.02 0.02 -0.35 -0.16 -0.23 2 6 -0.04 0.03 -0.03 -0.01 -0.03 -0.03 0.53 0.26 0.23 3 6 0.23 -0.22 -0.05 -0.19 0.14 0.04 -0.15 -0.05 -0.02 4 6 -0.17 0.38 0.09 0.20 -0.19 -0.06 0.00 0.03 0.00 5 6 -0.01 -0.08 0.03 -0.05 0.01 0.02 0.01 -0.07 0.04 6 6 0.24 0.13 -0.08 0.29 0.07 -0.08 0.03 0.03 -0.01 7 6 -0.24 -0.27 0.03 -0.28 -0.11 0.05 -0.04 -0.04 0.00 8 1 -0.21 -0.16 -0.02 0.24 0.09 0.01 -0.01 -0.10 0.06 9 1 0.02 -0.39 -0.13 0.05 0.46 0.11 0.02 -0.04 0.03 10 1 -0.23 0.24 -0.03 -0.11 0.05 0.00 -0.09 0.06 0.05 11 1 -0.10 0.20 0.15 -0.28 0.16 0.14 -0.05 0.04 0.00 12 1 0.13 0.23 -0.01 0.14 0.46 0.04 0.03 0.04 0.00 13 1 0.04 -0.05 -0.01 0.03 -0.02 0.05 -0.39 0.05 -0.41 28 29 30 A A A Frequencies -- 3069.2364 3153.3913 3178.9558 Red. masses -- 1.0855 1.0867 1.0885 Frc consts -- 6.0245 6.3670 6.4811 IR Inten -- 69.0606 16.6612 18.0513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 0.00 5 6 0.04 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.08 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.04 -0.03 -0.01 8 1 0.00 -0.01 0.00 0.00 0.03 0.00 -0.04 -0.20 -0.04 9 1 0.00 0.00 0.00 -0.07 -0.02 0.00 0.65 0.19 -0.04 10 1 -0.49 -0.23 0.83 0.03 0.01 -0.05 0.01 0.00 -0.01 11 1 0.01 0.06 0.00 0.09 0.93 -0.03 0.03 0.29 -0.01 12 1 0.00 0.00 0.00 0.26 -0.21 -0.09 -0.48 0.38 0.16 13 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3192.2691 3210.4018 3263.0113 Red. masses -- 1.0909 1.0961 1.1100 Frc consts -- 6.5498 6.6563 6.9634 IR Inten -- 22.2442 19.2404 2.3644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.03 -0.01 -0.01 -0.08 -0.01 0.00 0.00 0.00 4 6 0.05 0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.08 0.37 0.07 0.18 0.86 0.15 0.00 0.01 0.00 9 1 -0.57 -0.17 0.03 0.40 0.11 -0.02 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.02 0.18 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.00 12 1 -0.51 0.41 0.17 0.10 -0.08 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.04 -0.83 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 90.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 379.05970 500.64869 799.99152 X 0.99916 0.04102 -0.00007 Y -0.04102 0.99915 -0.00414 Z -0.00010 0.00414 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22850 0.17300 0.10827 Rotational constants (GHZ): 4.76110 3.60481 2.25595 Zero-point vibrational energy 270743.9 (Joules/Mol) 64.70935 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 335.97 468.33 554.37 776.22 809.94 (Kelvin) 881.50 896.81 1008.99 1082.45 1150.32 1302.61 1344.83 1368.52 1381.20 1421.95 1459.99 1464.54 1528.92 1654.38 1704.72 1751.31 1953.95 2030.76 2105.95 2226.56 2370.59 2656.77 4415.94 4537.02 4573.80 4592.96 4619.05 4694.74 Zero-point correction= 0.103121 (Hartree/Particle) Thermal correction to Energy= 0.108547 Thermal correction to Enthalpy= 0.109491 Thermal correction to Gibbs Free Energy= 0.074428 Sum of electronic and zero-point Energies= -270.114772 Sum of electronic and thermal Energies= -270.109346 Sum of electronic and thermal Enthalpies= -270.108402 Sum of electronic and thermal Free Energies= -270.143465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.114 21.664 73.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 26.521 Vibrational 66.337 15.703 7.870 Vibration 1 0.654 1.790 1.852 Vibration 2 0.710 1.624 1.282 Vibration 3 0.754 1.502 1.018 Vibration 4 0.895 1.163 0.566 Vibration 5 0.919 1.111 0.518 Vibration 6 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.582787D-34 -34.234490 -78.827827 Total V=0 0.157666D+14 13.197739 30.388916 Vib (Bot) 0.124406D-46 -46.905158 -108.003119 Vib (Bot) 1 0.842160D+00 -0.074605 -0.171785 Vib (Bot) 2 0.575594D+00 -0.239883 -0.552352 Vib (Bot) 3 0.467498D+00 -0.330221 -0.760361 Vib (Bot) 4 0.293810D+00 -0.531933 -1.224821 Vib (Bot) 5 0.275301D+00 -0.560192 -1.289889 Vib (Bot) 6 0.240536D+00 -0.618820 -1.424886 Vib (V=0) 0.336566D+01 0.527070 1.213624 Vib (V=0) 1 0.147940D+01 0.170087 0.391640 Vib (V=0) 2 0.126244D+01 0.101209 0.233043 Vib (V=0) 3 0.118451D+01 0.073539 0.169329 Vib (V=0) 4 0.107993D+01 0.033398 0.076901 Vib (V=0) 5 0.107078D+01 0.029701 0.068388 Vib (V=0) 6 0.105485D+01 0.023190 0.053398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335860D+08 7.526159 17.329621 Rotational 0.139479D+06 5.144509 11.845671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072820 -0.000019890 0.000116032 2 6 0.000070819 0.000124965 -0.000104338 3 6 -0.000048352 -0.000044967 0.000017913 4 6 -0.000006548 0.000002735 0.000000084 5 6 0.000063897 -0.000298926 -0.000030599 6 6 0.000010897 0.000096805 0.000027277 7 6 0.000012635 0.000033240 -0.000017331 8 1 0.000000010 0.000025130 0.000005478 9 1 -0.000005461 -0.000019358 0.000000137 10 1 -0.000018589 0.000083482 0.000005766 11 1 -0.000002379 -0.000021756 -0.000010574 12 1 -0.000006151 -0.000009283 0.000003413 13 1 0.000002043 0.000047824 -0.000013258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298926 RMS 0.000066640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094106 RMS 0.000027576 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00464 0.00698 0.01175 0.01710 0.01840 Eigenvalues --- 0.01927 0.02186 0.02673 0.03051 0.03254 Eigenvalues --- 0.06287 0.08192 0.10076 0.10881 0.11849 Eigenvalues --- 0.12151 0.12606 0.13130 0.18380 0.19354 Eigenvalues --- 0.23809 0.30060 0.33140 0.33868 0.35009 Eigenvalues --- 0.35619 0.36017 0.36111 0.36946 0.37326 Eigenvalues --- 0.50166 0.52399 0.576011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 57.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051324 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45745 -0.00005 0.00000 -0.00009 -0.00009 2.45737 R2 2.84956 -0.00009 0.00000 -0.00029 -0.00029 2.84927 R3 2.04396 -0.00001 0.00000 -0.00003 -0.00003 2.04393 R4 2.70060 -0.00001 0.00000 -0.00007 -0.00007 2.70053 R5 2.94103 -0.00006 0.00000 -0.00091 -0.00091 2.94012 R6 2.57746 0.00000 0.00000 0.00000 0.00000 2.57746 R7 2.05177 -0.00002 0.00000 -0.00005 -0.00005 2.05172 R8 2.74311 0.00002 0.00000 0.00016 0.00016 2.74326 R9 2.05503 0.00000 0.00000 -0.00001 -0.00001 2.05502 R10 2.78493 0.00006 0.00000 0.00041 0.00041 2.78534 R11 2.06924 0.00004 0.00000 0.00019 0.00019 2.06943 R12 2.57968 -0.00001 0.00000 -0.00006 -0.00006 2.57962 R13 2.05992 -0.00001 0.00000 -0.00005 -0.00005 2.05988 R14 2.05543 -0.00001 0.00000 -0.00003 -0.00003 2.05540 A1 2.52806 0.00002 0.00000 0.00048 0.00048 2.52854 A2 2.49201 -0.00005 0.00000 -0.00058 -0.00058 2.49143 A3 2.66093 0.00006 0.00000 0.00106 0.00106 2.66200 A4 2.16874 -0.00001 0.00000 0.00015 0.00015 2.16889 A5 1.97181 0.00001 0.00000 -0.00016 -0.00016 1.97165 A6 2.15882 0.00001 0.00000 0.00023 0.00023 2.15905 A7 2.15226 -0.00002 0.00000 -0.00008 -0.00008 2.15218 A8 2.13654 0.00001 0.00000 0.00006 0.00006 2.13661 A9 2.08761 -0.00003 0.00000 -0.00018 -0.00018 2.08743 A10 2.05901 0.00001 0.00000 0.00012 0.00012 2.05913 A11 2.12828 0.00006 0.00000 0.00056 0.00056 2.12883 A12 2.07413 0.00001 0.00000 0.00047 0.00047 2.07459 A13 1.90600 0.00002 0.00000 0.00000 0.00000 1.90600 A14 2.11825 0.00004 0.00000 0.00053 0.00053 2.11878 A15 2.04186 -0.00007 0.00000 -0.00100 -0.00100 2.04086 A16 2.09325 -0.00001 0.00000 -0.00016 -0.00016 2.09309 A17 2.10033 -0.00001 0.00000 -0.00007 -0.00007 2.10026 A18 2.08162 0.00002 0.00000 0.00024 0.00024 2.08186 A19 2.15437 -0.00003 0.00000 -0.00013 -0.00013 2.15424 A20 2.04349 0.00001 0.00000 -0.00003 -0.00003 2.04346 A21 2.07945 0.00002 0.00000 0.00016 0.00016 2.07961 D1 0.71348 -0.00004 0.00000 -0.00221 -0.00221 0.71128 D2 -1.15100 0.00000 0.00000 0.00022 0.00022 -1.15078 D3 1.68548 -0.00002 0.00000 0.00014 0.00014 1.68562 D4 1.20159 0.00000 0.00000 0.00129 0.00129 1.20289 D5 -1.91461 0.00000 0.00000 0.00143 0.00143 -1.91318 D6 -0.48651 0.00000 0.00000 -0.00033 -0.00033 -0.48684 D7 2.68047 0.00000 0.00000 -0.00020 -0.00020 2.68028 D8 0.57477 0.00000 0.00000 0.00067 0.00067 0.57544 D9 -1.88304 0.00005 0.00000 0.00172 0.00172 -1.88132 D10 0.07872 0.00000 0.00000 -0.00011 -0.00011 0.07861 D11 -3.06884 0.00000 0.00000 0.00016 0.00016 -3.06868 D12 -3.08815 0.00000 0.00000 -0.00023 -0.00023 -3.08838 D13 0.04748 0.00000 0.00000 0.00003 0.00003 0.04751 D14 0.20760 0.00000 0.00000 0.00000 0.00000 0.20760 D15 -3.05158 0.00000 0.00000 0.00008 0.00008 -3.05150 D16 -2.92812 0.00000 0.00000 -0.00025 -0.00025 -2.92838 D17 0.09589 0.00000 0.00000 -0.00018 -0.00018 0.09571 D18 -1.20572 -0.00001 0.00000 -0.00077 -0.00077 -1.20648 D19 2.07232 -0.00001 0.00000 -0.00087 -0.00087 2.07146 D20 -0.25576 0.00000 0.00000 -0.00058 -0.00058 -0.25633 D21 3.02228 0.00000 0.00000 -0.00068 -0.00068 3.02161 D22 2.23566 0.00000 0.00000 -0.00093 -0.00093 2.23473 D23 -0.76949 0.00000 0.00000 -0.00103 -0.00103 -0.77052 D24 -0.08657 0.00000 0.00000 0.00035 0.00035 -0.08623 D25 -3.10829 0.00000 0.00000 0.00028 0.00028 -3.10801 D26 2.92004 0.00000 0.00000 0.00042 0.00042 2.92046 D27 -0.10168 0.00000 0.00000 0.00036 0.00036 -0.10132 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001558 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.745699D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3004 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.5079 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4291 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5563 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3639 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(4,7) 1.4516 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0875 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4737 -DE/DX = 0.0001 ! ! R11 R(5,10) 1.095 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3651 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0901 -DE/DX = 0.0 ! ! R14 R(7,12) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,13) 144.8474 -DE/DX = 0.0 ! ! A2 A(5,1,13) 142.7819 -DE/DX = 0.0 ! ! A3 A(1,2,3) 152.4603 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 124.2596 -DE/DX = 0.0 ! ! A5 A(2,3,4) 112.9764 -DE/DX = 0.0 ! ! A6 A(2,3,8) 123.6912 -DE/DX = 0.0 ! ! A7 A(4,3,8) 123.3155 -DE/DX = 0.0 ! ! A8 A(3,4,7) 122.4149 -DE/DX = 0.0 ! ! A9 A(3,4,9) 119.6114 -DE/DX = 0.0 ! ! A10 A(7,4,9) 117.9728 -DE/DX = 0.0 ! ! A11 A(1,5,6) 121.9413 -DE/DX = 0.0001 ! ! A12 A(1,5,10) 118.8386 -DE/DX = 0.0 ! ! A13 A(2,5,6) 109.2056 -DE/DX = 0.0 ! ! A14 A(2,5,10) 121.3667 -DE/DX = 0.0 ! ! A15 A(6,5,10) 116.9898 -DE/DX = -0.0001 ! ! A16 A(5,6,7) 119.9345 -DE/DX = 0.0 ! ! A17 A(5,6,11) 120.34 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.2679 -DE/DX = 0.0 ! ! A19 A(4,7,6) 123.4364 -DE/DX = 0.0 ! ! A20 A(4,7,12) 117.0831 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.1434 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 40.8795 -DE/DX = 0.0 ! ! D2 D(13,1,5,6) -65.9475 -DE/DX = 0.0 ! ! D3 D(13,1,5,10) 96.5707 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 68.8463 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -109.6991 -DE/DX = 0.0 ! ! D6 D(5,2,3,4) -27.8747 -DE/DX = 0.0 ! ! D7 D(5,2,3,8) 153.5799 -DE/DX = 0.0 ! ! D8 D(3,2,5,6) 32.9321 -DE/DX = 0.0 ! ! D9 D(3,2,5,10) -107.8902 -DE/DX = 0.0 ! ! D10 D(2,3,4,7) 4.5103 -DE/DX = 0.0 ! ! D11 D(2,3,4,9) -175.8314 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) -176.9379 -DE/DX = 0.0 ! ! D13 D(8,3,4,9) 2.7203 -DE/DX = 0.0 ! ! D14 D(3,4,7,6) 11.8945 -DE/DX = 0.0 ! ! D15 D(3,4,7,12) -174.8424 -DE/DX = 0.0 ! ! D16 D(9,4,7,6) -167.769 -DE/DX = 0.0 ! ! D17 D(9,4,7,12) 5.494 -DE/DX = 0.0 ! ! D18 D(1,5,6,7) -69.0825 -DE/DX = 0.0 ! ! D19 D(1,5,6,11) 118.7354 -DE/DX = 0.0 ! ! D20 D(2,5,6,7) -14.6538 -DE/DX = 0.0 ! ! D21 D(2,5,6,11) 173.1642 -DE/DX = 0.0 ! ! D22 D(10,5,6,7) 128.0936 -DE/DX = 0.0 ! ! D23 D(10,5,6,11) -44.0885 -DE/DX = 0.0 ! ! D24 D(5,6,7,4) -4.9602 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) -178.0919 -DE/DX = 0.0 ! ! D26 D(11,6,7,4) 167.3057 -DE/DX = 0.0 ! ! 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00000341,-0.00000204,-0.00004782,0.00001326\\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 14 minutes 56.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 18:17:07 2005.