Entering Link 1 = C:\G09W\l1.exe PID= 1064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\DA_TS_1_OPT__FREEZECOORD_AM1_P2_3_MO.chk ----------------------------------------------- # ram1 scrf=check guess=input geom=connectivity ----------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45687 -0.69214 -0.25186 H -1.99782 -1.24191 0.5328 H -1.30367 -1.24209 -1.19156 C -1.45741 0.69092 -0.2524 H -1.30432 1.24024 -1.19251 H -1.99906 1.24095 0.53161 C 0.38342 -1.41392 0.51051 H 0.08746 -1.04793 1.50566 H 0.27307 -2.4979 0.36792 C 1.25719 -0.69806 -0.28548 H 1.8495 -1.22191 -1.05273 C 1.25654 0.6992 -0.28536 H 1.84833 1.22367 -1.05261 C 0.38205 1.41419 0.51079 H 0.08625 1.04761 1.50578 H 0.27073 2.49815 0.36852 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456871 -0.692138 -0.251861 2 1 0 -1.997817 -1.241907 0.532795 3 1 0 -1.303670 -1.242095 -1.191562 4 6 0 -1.457406 0.690920 -0.252400 5 1 0 -1.304318 1.240236 -1.192508 6 1 0 -1.999061 1.240953 0.531611 7 6 0 0.383422 -1.413916 0.510507 8 1 0 0.087457 -1.047926 1.505661 9 1 0 0.273071 -2.497902 0.367919 10 6 0 1.257187 -0.698064 -0.285482 11 1 0 1.849495 -1.221910 -1.052735 12 6 0 1.256536 0.699197 -0.285365 13 1 0 1.848333 1.223666 -1.052605 14 6 0 0.382053 1.414190 0.510788 15 1 0 0.086248 1.047605 1.505783 16 1 0 0.270734 2.498146 0.368521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100252 0.000000 3 H 1.099528 1.858830 0.000000 4 C 1.383058 2.155086 2.154578 0.000000 5 H 2.154567 3.101394 2.482331 1.099540 0.000000 6 H 2.155143 2.482861 3.101358 1.100272 1.858832 7 C 2.118690 2.387547 2.402674 2.898449 3.576765 8 H 2.366520 2.309213 3.041044 2.915641 3.801688 9 H 2.576356 2.600315 2.548557 3.680751 4.347040 10 C 2.714273 3.400058 2.770369 3.049490 3.337815 11 H 3.442981 4.161264 3.156285 3.903211 4.003528 12 C 3.049510 3.876607 3.338332 2.714155 2.770127 13 H 3.903315 4.835847 4.004299 3.442682 3.155797 14 C 2.898257 3.566387 3.577081 2.118770 2.403190 15 H 2.915002 3.245289 3.801351 2.366707 3.041637 16 H 3.680680 4.377363 4.347644 2.576447 2.549498 6 7 8 9 10 6 H 0.000000 7 C 3.567212 0.000000 8 H 3.246736 1.100852 0.000000 9 H 4.378175 1.098879 1.852388 0.000000 10 C 3.876929 1.381849 2.167686 2.152867 0.000000 11 H 4.836035 2.151734 3.111340 2.476192 1.101781 12 C 3.399980 2.420947 2.761694 3.408141 1.397261 13 H 4.160827 3.397959 3.847796 4.283621 2.151971 14 C 2.387498 2.828107 2.671811 3.916217 2.421058 15 H 2.309742 2.671699 2.095531 3.728305 2.761718 16 H 2.599827 3.916259 3.728445 4.996049 3.408308 11 12 13 14 15 11 H 0.000000 12 C 2.152001 0.000000 13 H 2.445577 1.101794 0.000000 14 C 3.398090 1.381954 2.151854 0.000000 15 H 3.847825 2.167758 3.111477 1.100864 0.000000 16 H 4.283839 2.153042 2.476432 1.098905 1.852422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.456871 -0.692138 -0.251861 2 1 0 -1.997817 -1.241907 0.532795 3 1 0 -1.303670 -1.242095 -1.191562 4 6 0 -1.457406 0.690920 -0.252400 5 1 0 -1.304318 1.240236 -1.192508 6 1 0 -1.999061 1.240953 0.531611 7 6 0 0.383422 -1.413916 0.510507 8 1 0 0.087457 -1.047926 1.505661 9 1 0 0.273071 -2.497902 0.367919 10 6 0 1.257187 -0.698064 -0.285482 11 1 0 1.849495 -1.221910 -1.052735 12 6 0 1.256536 0.699197 -0.285365 13 1 0 1.848333 1.223666 -1.052605 14 6 0 0.382053 1.414190 0.510788 15 1 0 0.086248 1.047605 1.505783 16 1 0 0.270735 2.498146 0.368521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801124 3.8545910 2.4518307 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1910197214 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from file: "H:\Computational Labs\Mod3\DA_TS_1_OPT__FREEZECOORD_AM1_P2_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111658160615 A.U. after 2 cycles Convg = 0.2859D-08 -V/T = 1.0052 ********************************************************************** 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) Virtual (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 -- -1.36470 -1.17099 -1.10546 -0.89137 -0.80945 Alpha occ. eigenvalues -- -0.68392 -0.61834 -0.58416 -0.53125 -0.51034 Alpha occ. eigenvalues -- -0.49726 -0.46896 -0.45582 -0.43854 -0.42477 Alpha occ. eigenvalues -- -0.32505 -0.32388 Alpha virt. eigenvalues -- 0.02316 0.03373 0.10693 0.15323 0.15515 Alpha virt. eigenvalues -- 0.16107 0.16362 0.16847 0.16982 0.18781 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20522 0.20546 0.20728 Alpha virt. eigenvalues -- 0.21909 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211984 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895360 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891865 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211960 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891877 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895340 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169426 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890131 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897686 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878522 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878523 0.000000 0.000000 0.000000 14 C 0.000000 4.169422 0.000000 0.000000 15 H 0.000000 0.000000 0.890136 0.000000 16 H 0.000000 0.000000 0.000000 0.897669 Mulliken atomic charges: 1 1 C -0.211984 2 H 0.104640 3 H 0.108135 4 C -0.211960 5 H 0.108123 6 H 0.104660 7 C -0.169426 8 H 0.109869 9 H 0.102314 10 C -0.165055 11 H 0.121478 12 C -0.165044 13 H 0.121477 14 C -0.169422 15 H 0.109864 16 H 0.102331 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000791 4 C 0.000822 7 C 0.042758 10 C -0.043576 12 C -0.043568 14 C 0.042773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5437 Y= -0.0001 Z= 0.1279 Tot= 0.5586 N-N= 1.421910197214D+02 E-N=-2.403493700331D+02 KE=-2.140086135509D+01 1|1|UNPC-CHWS-274|SP|RAM1|ZDO|C6H10|CAV09|10-Nov-2011|0||# ram1 scrf=c heck guess=input geom=connectivity||Title Card Required||0,1|C,0,-1.45 687104,-0.69213792,-0.2518611|H,0,-1.9978167,-1.24190746,0.53279531|H, 0,-1.30366988,-1.24209491,-1.19156236|C,0,-1.45740633,0.69091952,-0.25 239963|H,0,-1.30431774,1.24023584,-1.19250799|H,0,-1.99906079,1.240953 09,0.53161118|C,0,0.38342214,-1.41391586,0.51050658|H,0,0.08745711,-1. 04792551,1.50566063|H,0,0.27307073,-2.49790206,0.36791853|C,0,1.257187 4,-0.69806386,-0.28548175|H,0,1.84949542,-1.22191036,-1.0527349|C,0,1. 2565361,0.69919668,-0.2853649|H,0,1.84833274,1.22366629,-1.05260548|C, 0,0.38205279,1.4141904,0.51078757|H,0,0.08624825,1.04760534,1.50578305 |H,0,0.27073448,2.49814597,0.36852141||Version=IA32W-G09RevB.01|State= 1-A|HF=0.1116582|RMSD=2.859e-009|Dipole=-0.2139187,-0.0000318,0.050328 6|PG=C01 [X(C6H10)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:07:32 2011.