Entering Link 1 = C:\G03W\l1.exe PID= 3936. 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 14-Feb-2011 ****************************************** %chk=chair_guess_freeze.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 C 10 B10 6 A9 4 D8 0 H 10 B11 6 A10 4 D9 0 C 11 B12 10 A11 6 D10 0 H 11 B13 10 A12 6 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.07425 B2 1.076 B3 1.38929 B4 1.07585 B5 1.38925 B6 1.076 B7 1.07425 B8 2.45715 B9 2.02051 B10 1.38924 B11 1.07423 B12 1.38928 B13 1.07585 B14 1.07425 B15 1.07599 A1 113.81603 A2 118.87686 A3 118.18921 A4 120.5014 A5 119.01322 A6 118.87838 A7 127.32118 A8 101.84429 A9 101.85026 A10 96.43862 A11 120.4978 A12 118.19425 A13 118.87267 A14 119.00926 D1 -148.0774 D2 164.50373 D3 -35.81144 D4 -177.75798 D5 35.81227 D6 -67.31928 D7 -68.46523 D8 54.97994 D9 -66.36219 D10 -68.4656 D11 91.22994 D12 -35.81045 D13 177.77208 The following ModRedundant input section has been read: B 1 13 F B 6 10 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0204 Frozen ! ! R5 R(1,15) 2.3923 estimate D2E/DX2 ! ! R6 R(1,16) 2.4571 estimate D2E/DX2 ! ! R7 R(2,13) 2.3923 estimate D2E/DX2 ! ! R8 R(3,13) 2.4571 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,6) 1.3893 estimate D2E/DX2 ! ! R11 R(6,7) 1.076 estimate D2E/DX2 ! ! R12 R(6,8) 1.0743 estimate D2E/DX2 ! ! R13 R(6,9) 2.4572 estimate D2E/DX2 ! ! R14 R(6,10) 2.0205 Frozen ! ! R15 R(6,12) 2.3923 estimate D2E/DX2 ! ! R16 R(7,10) 2.457 estimate D2E/DX2 ! ! R17 R(8,10) 2.3924 estimate D2E/DX2 ! ! R18 R(9,10) 1.076 estimate D2E/DX2 ! ! R19 R(10,11) 1.3892 estimate D2E/DX2 ! ! R20 R(10,12) 1.0742 estimate D2E/DX2 ! ! R21 R(11,13) 1.3893 estimate D2E/DX2 ! ! R22 R(11,14) 1.0758 estimate D2E/DX2 ! ! R23 R(13,15) 1.0742 estimate D2E/DX2 ! ! R24 R(13,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.816 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.8769 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.008 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1892 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.5014 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1916 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.0132 estimate D2E/DX2 ! ! A8 A(4,6,8) 118.8784 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.816 estimate D2E/DX2 ! ! A10 A(9,10,11) 119.01 estimate D2E/DX2 ! ! A11 A(9,10,12) 113.8221 estimate D2E/DX2 ! ! A12 A(11,10,12) 118.8699 estimate D2E/DX2 ! ! A13 A(10,11,13) 120.4978 estimate D2E/DX2 ! ! A14 A(10,11,14) 118.1943 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.1934 estimate D2E/DX2 ! ! A16 A(11,13,15) 118.8727 estimate D2E/DX2 ! ! A17 A(11,13,16) 119.0093 estimate D2E/DX2 ! ! A18 A(15,13,16) 113.8185 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 164.5037 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -35.8114 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 18.0862 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 177.771 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -177.758 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 35.8123 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -18.0736 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -164.5034 estimate D2E/DX2 ! ! D9 D(9,10,11,13) -177.7718 estimate D2E/DX2 ! ! D10 D(9,10,11,14) -18.0763 estimate D2E/DX2 ! ! D11 D(12,10,11,13) 35.8066 estimate D2E/DX2 ! ! D12 D(12,10,11,14) -164.4979 estimate D2E/DX2 ! ! D13 D(10,11,13,15) -35.8105 estimate D2E/DX2 ! ! D14 D(10,11,13,16) 177.7721 estimate D2E/DX2 ! ! D15 D(14,11,13,15) 164.4938 estimate D2E/DX2 ! ! D16 D(14,11,13,16) 18.0764 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074250 3 1 0 0.984373 0.000000 -0.434489 4 6 0 -1.032559 0.643277 -0.670928 5 1 0 -0.901765 0.860285 -1.716519 6 6 0 -2.324863 0.623183 -0.161446 7 1 0 -3.113099 1.098090 -0.719046 8 1 0 -2.463453 0.660336 0.903183 9 1 0 -3.814270 -1.320048 0.046209 10 6 0 -2.829863 -1.320023 -0.388175 11 6 0 -1.797369 -1.963270 0.282783 12 1 0 -2.829639 -1.319998 -1.462402 13 6 0 -0.505036 -1.943087 -0.226689 14 1 0 -1.928211 -2.180503 1.328315 15 1 0 -0.366537 -1.980167 -1.291324 16 1 0 0.283120 -2.418183 0.330840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056413 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705621 2.556151 3.756716 2.127340 3.056417 9 H 4.036499 4.165100 5.000058 3.479490 4.042740 10 C 3.146627 3.448082 4.036459 2.676713 3.199344 11 C 2.676739 2.776938 3.479511 2.878991 3.573763 12 H 3.447879 4.022916 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676734 3.199356 14 H 3.199533 2.921838 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776857 2.921546 16 H 2.457076 2.545668 2.631557 3.479524 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545787 0.000000 10 C 2.020514 2.457024 2.392422 1.075987 0.000000 11 C 2.676813 3.479473 2.777026 2.130163 1.389243 12 H 2.392328 2.545599 3.106736 1.801501 1.074227 13 C 3.146707 4.036479 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121259 15 H 3.448057 4.164945 4.023081 3.756543 2.705447 16 H 4.036561 5.000074 4.165156 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056328 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756461 1.075986 2.437506 1.801480 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 0.976644 1.206472 -0.256765 2 1 0 0.822499 1.278322 -1.317468 3 1 0 1.300024 2.126178 0.198578 4 6 0 1.412444 0.000426 0.277705 5 1 0 1.804070 0.000569 1.279747 6 6 0 0.977488 -1.205873 -0.256787 7 1 0 1.301281 -2.125416 0.198592 8 1 0 0.823396 -1.277829 -1.317495 9 1 0 -1.300065 -2.126172 -0.198451 10 6 0 -0.976667 -1.206431 0.256785 11 6 0 -1.412461 -0.000453 -0.277721 12 1 0 -0.822442 -1.278071 1.317467 13 6 0 -0.977413 1.205851 0.256748 14 1 0 -1.804305 -0.000589 -1.279671 15 1 0 -0.823275 1.277699 1.317448 16 1 0 -1.301398 2.125360 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907182 4.0337760 2.4717208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606763507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322469 A.U. after 10 cycles Convg = 0.5313D-08 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48856 1.61263 1.62745 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00063 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373139 0.397076 0.387639 0.438431 -0.042379 -0.112856 2 H 0.397076 0.474396 -0.024078 -0.049721 0.002274 0.000555 3 H 0.387639 -0.024078 0.471765 -0.044478 -0.002378 0.003386 4 C 0.438431 -0.049721 -0.044478 5.303742 0.407690 0.438496 5 H -0.042379 0.002274 -0.002378 0.407690 0.468732 -0.042377 6 C -0.112856 0.000555 0.003386 0.438496 -0.042377 5.373118 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387638 8 H 0.000554 0.001855 -0.000042 -0.049723 0.002274 0.397081 9 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010548 10 C -0.018454 0.000461 0.000187 -0.055818 0.000217 0.093271 11 C -0.055815 -0.006385 0.001084 -0.052667 0.000010 -0.055798 12 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.020999 13 C 0.093365 -0.021001 -0.010557 -0.055818 0.000217 -0.018452 14 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 15 H -0.021006 0.000959 -0.000563 -0.006388 0.000398 0.000461 16 H -0.010554 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.003385 0.000554 0.000187 -0.018454 -0.055815 0.000461 2 H -0.000042 0.001855 -0.000011 0.000461 -0.006385 -0.000005 3 H -0.000062 -0.000042 0.000000 0.000187 0.001084 -0.000011 4 C -0.044476 -0.049723 0.001083 -0.055818 -0.052667 -0.006389 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000398 6 C 0.387638 0.397081 -0.010548 0.093271 -0.055798 -0.020999 7 H 0.471756 -0.024080 -0.000292 -0.010552 0.001083 -0.000563 8 H -0.024080 0.474385 -0.000562 -0.020990 -0.006384 0.000958 9 H -0.000292 -0.000562 0.471745 0.387646 -0.044479 -0.024073 10 C -0.010552 -0.020990 0.387646 5.373154 0.438480 0.397093 11 C 0.001083 -0.006384 -0.044479 0.438480 5.303768 -0.049744 12 H -0.000563 0.000958 -0.024073 0.397093 -0.049744 0.474394 13 C 0.000187 0.000460 0.003386 -0.112872 0.438423 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042371 0.407689 0.002274 15 H -0.000011 -0.000005 -0.000042 0.000555 -0.049733 0.001856 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.044477 -0.000042 13 14 15 16 1 C 0.093365 0.000217 -0.021006 -0.010554 2 H -0.021001 0.000397 0.000959 -0.000563 3 H -0.010557 -0.000016 -0.000563 -0.000292 4 C -0.055818 0.000010 -0.006388 0.001083 5 H 0.000217 0.000004 0.000398 -0.000016 6 C -0.018452 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000460 0.000397 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112872 -0.042371 0.000555 0.003386 11 C 0.438423 0.407689 -0.049733 -0.044477 12 H 0.000555 0.002274 0.001856 -0.000042 13 C 5.373150 -0.042370 0.397085 0.387643 14 H -0.042370 0.468713 0.002274 -0.002377 15 H 0.397085 0.002274 0.474402 -0.024075 16 H 0.387643 -0.002377 -0.024075 0.471755 Mulliken atomic charges: 1 1 C -0.433391 2 H 0.223832 3 H 0.218417 4 C -0.225057 5 H 0.207330 6 C -0.433380 7 H 0.218423 8 H 0.223832 9 H 0.218417 10 C -0.433391 11 C -0.225055 12 H 0.223838 13 C -0.433399 14 H 0.207336 15 H 0.223833 16 H 0.218417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 H 0.000000 3 H 0.000000 4 C -0.017727 5 H 0.000000 6 C 0.008875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008864 11 C -0.017720 12 H 0.000000 13 C 0.008851 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6416 ZZ= -36.8760 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0885 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0015 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0006 XXZ= -0.0012 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6399 YYYY= -308.2088 ZZZZ= -86.5001 XXXY= -0.0179 XXXZ= 13.2333 YYYX= -0.0053 YYYZ= 0.0039 ZZZX= 2.6537 ZZZY= 0.0014 XXYY= -111.4817 XXZZ= -73.4611 YYZZ= -68.8251 XXYZ= 0.0020 YYXZ= 4.0245 ZZXY= -0.0010 N-N= 2.317606763507D+02 E-N=-1.001862170928D+03 KE= 2.312267307867D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002574 -0.000017162 -0.000003066 2 1 -0.000006763 0.000002895 -0.000006629 3 1 -0.000004312 0.000005163 -0.000001099 4 6 -0.000001385 0.000004208 0.000007308 5 1 -0.000001205 0.000003333 0.000002544 6 6 -0.000006295 0.000002841 -0.000004419 7 1 0.000013565 0.000009392 -0.000001959 8 1 0.000007461 -0.000010751 -0.000010113 9 1 -0.000003217 -0.000001837 -0.000000778 10 6 -0.000003214 -0.000017850 0.000017089 11 6 -0.000003515 -0.000006926 0.000000143 12 1 -0.000006983 0.000009724 -0.000009157 13 6 0.000010828 0.000019564 0.000001770 14 1 0.000001174 0.000003630 0.000002241 15 1 0.000000427 0.000000205 0.000003673 16 1 0.000000860 -0.000006428 0.000002454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019564 RMS 0.000007460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015607 RMS 0.000006819 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02195 0.02227 0.02227 0.02227 0.02289 Eigenvalues --- 0.02348 0.02349 0.02355 0.02458 0.02461 Eigenvalues --- 0.02819 0.02857 0.02859 0.03103 0.14035 Eigenvalues --- 0.14559 0.14980 0.14981 0.15501 0.15554 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18079 Eigenvalues --- 0.21259 0.32239 0.32833 0.33034 0.33657 Eigenvalues --- 0.36485 0.36500 0.36501 0.36664 0.36665 Eigenvalues --- 0.36666 0.44648 0.47271 0.47447 0.47447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.81486970D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026242 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R2 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R3 2.62538 -0.00001 0.00000 -0.00002 -0.00002 2.62536 R4 3.81801 -0.00001 0.00000 0.00000 0.00000 3.81801 R5 4.52072 0.00000 0.00000 -0.00003 -0.00003 4.52069 R6 4.64320 0.00000 0.00000 -0.00001 -0.00001 4.64319 R7 4.52079 -0.00001 0.00000 -0.00024 -0.00024 4.52054 R8 4.64316 0.00000 0.00000 0.00038 0.00038 4.64354 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62531 -0.00001 0.00000 -0.00003 -0.00003 2.62528 R11 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R12 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R13 4.64335 0.00001 0.00000 0.00026 0.00026 4.64361 R14 3.81822 0.00001 0.00000 0.00000 0.00000 3.81822 R15 4.52085 0.00000 0.00000 -0.00029 -0.00029 4.52056 R16 4.64310 0.00001 0.00000 0.00038 0.00038 4.64348 R17 4.52102 -0.00002 0.00000 -0.00065 -0.00065 4.52037 R18 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R19 2.62529 0.00001 0.00000 0.00002 0.00002 2.62531 R20 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R21 2.62535 0.00001 0.00000 0.00002 0.00002 2.62538 R22 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98646 0.00001 0.00000 0.00003 0.00003 1.98649 A2 2.07479 -0.00001 0.00000 -0.00009 -0.00009 2.07471 A3 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A4 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 A5 2.10315 0.00000 0.00000 -0.00003 -0.00003 2.10312 A6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A7 2.07717 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A8 2.07482 -0.00001 0.00000 -0.00010 -0.00010 2.07472 A9 1.98646 0.00001 0.00000 0.00003 0.00003 1.98649 A10 2.07712 0.00000 0.00000 0.00001 0.00001 2.07712 A11 1.98657 -0.00001 0.00000 -0.00003 -0.00003 1.98654 A12 2.07467 0.00001 0.00000 0.00009 0.00009 2.07477 A13 2.10308 0.00001 0.00000 0.00005 0.00005 2.10314 A14 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06284 A15 2.06286 -0.00001 0.00000 -0.00005 -0.00005 2.06282 A16 2.07472 0.00000 0.00000 -0.00001 -0.00001 2.07471 A17 2.07710 0.00000 0.00000 -0.00005 -0.00005 2.07705 A18 1.98651 0.00000 0.00000 -0.00002 -0.00002 1.98649 D1 2.87113 -0.00001 0.00000 -0.00020 -0.00020 2.87094 D2 -0.62503 -0.00001 0.00000 -0.00019 -0.00019 -0.62522 D3 0.31566 0.00000 0.00000 -0.00009 -0.00009 0.31557 D4 3.10269 0.00000 0.00000 -0.00008 -0.00008 3.10261 D5 -3.10246 -0.00001 0.00000 -0.00018 -0.00018 -3.10265 D6 0.62504 0.00000 0.00000 0.00012 0.00012 0.62516 D7 -0.31544 0.00000 0.00000 -0.00017 -0.00017 -0.31562 D8 -2.87113 0.00001 0.00000 0.00013 0.00013 -2.87099 D9 -3.10270 0.00001 0.00000 0.00017 0.00017 -3.10254 D10 -0.31549 0.00001 0.00000 0.00006 0.00006 -0.31543 D11 0.62494 0.00000 0.00000 0.00004 0.00004 0.62498 D12 -2.87103 -0.00001 0.00000 -0.00006 -0.00006 -2.87109 D13 -0.62501 0.00000 0.00000 -0.00004 -0.00004 -0.62505 D14 3.10271 0.00000 0.00000 0.00010 0.00010 3.10281 D15 2.87096 0.00000 0.00000 0.00006 0.00006 2.87102 D16 0.31549 0.00001 0.00000 0.00020 0.00020 0.31569 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.907414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3923 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R15 R(6,12) 2.3923 -DE/DX = 0.0 ! ! R16 R(7,10) 2.457 -DE/DX = 0.0 ! ! R17 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.816 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.008 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1892 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1916 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0132 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8784 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.01 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8221 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8699 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4978 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1943 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1934 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8727 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0093 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5037 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8114 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0862 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.758 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8123 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0736 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7718 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0763 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8066 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4979 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.8105 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7721 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.4938 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 18.0764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074250 3 1 0 0.984373 0.000000 -0.434489 4 6 0 -1.032559 0.643277 -0.670928 5 1 0 -0.901765 0.860285 -1.716519 6 6 0 -2.324863 0.623183 -0.161446 7 1 0 -3.113099 1.098090 -0.719046 8 1 0 -2.463453 0.660336 0.903183 9 1 0 -3.814270 -1.320048 0.046209 10 6 0 -2.829863 -1.320023 -0.388175 11 6 0 -1.797369 -1.963270 0.282783 12 1 0 -2.829639 -1.319998 -1.462402 13 6 0 -0.505036 -1.943087 -0.226689 14 1 0 -1.928211 -2.180503 1.328315 15 1 0 -0.366537 -1.980167 -1.291324 16 1 0 0.283120 -2.418183 0.330840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056413 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705621 2.556151 3.756716 2.127340 3.056417 9 H 4.036499 4.165100 5.000058 3.479490 4.042740 10 C 3.146627 3.448082 4.036459 2.676713 3.199344 11 C 2.676739 2.776938 3.479511 2.878991 3.573763 12 H 3.447879 4.022916 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676734 3.199356 14 H 3.199533 2.921838 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776857 2.921546 16 H 2.457076 2.545668 2.631557 3.479524 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545787 0.000000 10 C 2.020514 2.457024 2.392422 1.075987 0.000000 11 C 2.676813 3.479473 2.777026 2.130163 1.389243 12 H 2.392328 2.545599 3.106736 1.801501 1.074227 13 C 3.146707 4.036479 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121259 15 H 3.448057 4.164945 4.023081 3.756543 2.705447 16 H 4.036561 5.000074 4.165156 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056328 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756461 1.075986 2.437506 1.801480 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 0.976644 1.206472 -0.256765 2 1 0 0.822499 1.278322 -1.317468 3 1 0 1.300024 2.126178 0.198578 4 6 0 1.412444 0.000426 0.277705 5 1 0 1.804070 0.000569 1.279747 6 6 0 0.977488 -1.205873 -0.256787 7 1 0 1.301281 -2.125416 0.198592 8 1 0 0.823396 -1.277829 -1.317495 9 1 0 -1.300065 -2.126172 -0.198451 10 6 0 -0.976667 -1.206431 0.256785 11 6 0 -1.412461 -0.000453 -0.277721 12 1 0 -0.822442 -1.278071 1.317467 13 6 0 -0.977413 1.205851 0.256748 14 1 0 -1.804305 -0.000589 -1.279671 15 1 0 -0.823275 1.277699 1.317448 16 1 0 -1.301398 2.125360 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907182 4.0337760 2.4717208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48856 1.61263 1.62745 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00063 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373139 0.397076 0.387639 0.438431 -0.042379 -0.112856 2 H 0.397076 0.474396 -0.024078 -0.049721 0.002274 0.000555 3 H 0.387639 -0.024078 0.471765 -0.044478 -0.002378 0.003386 4 C 0.438431 -0.049721 -0.044478 5.303742 0.407690 0.438496 5 H -0.042379 0.002274 -0.002378 0.407690 0.468732 -0.042377 6 C -0.112856 0.000555 0.003386 0.438496 -0.042377 5.373118 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387638 8 H 0.000554 0.001855 -0.000042 -0.049723 0.002274 0.397081 9 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010548 10 C -0.018454 0.000461 0.000187 -0.055818 0.000217 0.093271 11 C -0.055815 -0.006385 0.001084 -0.052667 0.000010 -0.055798 12 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.020999 13 C 0.093365 -0.021001 -0.010557 -0.055818 0.000217 -0.018452 14 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 15 H -0.021006 0.000959 -0.000563 -0.006388 0.000398 0.000461 16 H -0.010554 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.003385 0.000554 0.000187 -0.018454 -0.055815 0.000461 2 H -0.000042 0.001855 -0.000011 0.000461 -0.006385 -0.000005 3 H -0.000062 -0.000042 0.000000 0.000187 0.001084 -0.000011 4 C -0.044476 -0.049723 0.001083 -0.055818 -0.052667 -0.006389 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000398 6 C 0.387638 0.397081 -0.010548 0.093271 -0.055798 -0.020999 7 H 0.471756 -0.024080 -0.000292 -0.010552 0.001083 -0.000563 8 H -0.024080 0.474385 -0.000562 -0.020990 -0.006384 0.000958 9 H -0.000292 -0.000562 0.471745 0.387646 -0.044479 -0.024073 10 C -0.010552 -0.020990 0.387646 5.373154 0.438480 0.397093 11 C 0.001083 -0.006384 -0.044479 0.438480 5.303768 -0.049744 12 H -0.000563 0.000958 -0.024073 0.397093 -0.049744 0.474394 13 C 0.000187 0.000460 0.003386 -0.112872 0.438423 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042371 0.407689 0.002274 15 H -0.000011 -0.000005 -0.000042 0.000555 -0.049733 0.001856 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.044477 -0.000042 13 14 15 16 1 C 0.093365 0.000217 -0.021006 -0.010554 2 H -0.021001 0.000397 0.000959 -0.000563 3 H -0.010557 -0.000016 -0.000563 -0.000292 4 C -0.055818 0.000010 -0.006388 0.001083 5 H 0.000217 0.000004 0.000398 -0.000016 6 C -0.018452 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000460 0.000397 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112872 -0.042371 0.000555 0.003386 11 C 0.438423 0.407689 -0.049733 -0.044477 12 H 0.000555 0.002274 0.001856 -0.000042 13 C 5.373150 -0.042370 0.397085 0.387643 14 H -0.042370 0.468713 0.002274 -0.002377 15 H 0.397085 0.002274 0.474402 -0.024075 16 H 0.387643 -0.002377 -0.024075 0.471755 Mulliken atomic charges: 1 1 C -0.433391 2 H 0.223832 3 H 0.218417 4 C -0.225057 5 H 0.207330 6 C -0.433380 7 H 0.218423 8 H 0.223832 9 H 0.218417 10 C -0.433391 11 C -0.225055 12 H 0.223838 13 C -0.433399 14 H 0.207336 15 H 0.223833 16 H 0.218417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 H 0.000000 3 H 0.000000 4 C -0.017727 5 H 0.000000 6 C 0.008875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008864 11 C -0.017720 12 H 0.000000 13 C 0.008851 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6416 ZZ= -36.8760 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0885 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0015 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0006 XXZ= -0.0012 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6399 YYYY= -308.2088 ZZZZ= -86.5001 XXXY= -0.0179 XXXZ= 13.2333 YYYX= -0.0053 YYYZ= 0.0039 ZZZX= 2.6537 ZZZY= 0.0014 XXYY= -111.4817 XXZZ= -73.4611 YYZZ= -68.8251 XXYZ= 0.0020 YYXZ= 4.0245 ZZXY= -0.0010 N-N= 2.317606763507D+02 E-N=-1.001862170928D+03 KE= 2.312267307867D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 C,10,B10,6,A9,4,D8,0 H,10,B11,6,A10,4,D9,0 C,11,B12,10,A11,6,D10,0 H,11,B13,10,A12,6,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.07425048 B2=1.07599777 B3=1.38929012 B4=1.07585274 B5=1.38925355 B6=1.07599771 B7=1.07425478 B8=2.45715297 B9=2.02051436 B10=1.38924306 B11=1.07422714 B12=1.38927785 B13=1.07584643 B14=1.07424632 B15=1.07598583 A1=113.81603386 A2=118.87686026 A3=118.18920568 A4=120.50139827 A5=119.01321856 A6=118.87837799 A7=127.32118345 A8=101.84428968 A9=101.85026229 A10=96.43861852 A11=120.49780207 A12=118.19425364 A13=118.87267296 A14=119.00925844 D1=-148.07739608 D2=164.50372621 D3=-35.81144149 D4=-177.75798458 D5=35.81226719 D6=-67.3192842 D7=-68.46522665 D8=54.97994257 D9=-66.36219129 D10=-68.46560273 D11=91.22993791 D12=-35.81045008 D13=177.77207817 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=modredun dant freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.,0. ,0.|H,0.,0.,1.07425048|H,0.9843730117,0.,-0.4344893265|C,-1.0325587999 ,0.6432765702,-0.6709281753|H,-0.9017648558,0.8602848453,-1.7165186644 |C,-2.3248628739,0.6231828181,-0.161446235|H,-3.1130993515,1.098089526 ,-0.7190464018|H,-2.463452976,0.6603363725,0.903183151|H,-3.8142704866 ,-1.3200477257,0.0462090925|C,-2.8298627966,-1.3200226453,-0.388174892 3|C,-1.797368907,-1.9632703343,0.282783421|H,-2.8296387762,-1.31999753 01,-1.4624020087|C,-0.5050362323,-1.9430865649,-0.2266886762|H,-1.9282 11453,-2.1805026248,1.3283148175|H,-0.3665372751,-1.9801674057,-1.2913 239218|H,0.2831201442,-2.4181831142,0.3308400689||Version=IA32W-G03Rev E.01|State=1-A|HF=-231.6193225|RMSD=5.313e-009|RMSF=7.460e-006|Thermal =0.|Dipole=-0.0000952,-0.0000424,0.0000054|PG=C01 [X(C6H10)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 10:59:20 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chair_guess_freeze.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. H,0,0.,0.,1.07425048 H,0,0.9843730117,0.,-0.4344893265 C,0,-1.0325587999,0.6432765702,-0.6709281753 H,0,-0.9017648558,0.8602848453,-1.7165186644 C,0,-2.3248628739,0.6231828181,-0.161446235 H,0,-3.1130993515,1.098089526,-0.7190464018 H,0,-2.463452976,0.6603363725,0.903183151 H,0,-3.8142704866,-1.3200477257,0.0462090925 C,0,-2.8298627966,-1.3200226453,-0.3881748923 C,0,-1.797368907,-1.9632703343,0.282783421 H,0,-2.8296387762,-1.3199975301,-1.4624020087 C,0,-0.5050362323,-1.9430865649,-0.2266886762 H,0,-1.928211453,-2.1805026248,1.3283148175 H,0,-0.3665372751,-1.9801674057,-1.2913239218 H,0,0.2831201442,-2.4181831142,0.3308400689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 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(1,13) 2.0204 frozen, calculate D2E/DX2 analyt! ! R5 R(1,15) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4571 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) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(6,9) 2.4572 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.0205 frozen, calculate D2E/DX2 analyt! ! R15 R(6,12) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(7,10) 2.457 calculate D2E/DX2 analytically ! ! R17 R(8,10) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.816 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8769 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.008 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1892 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.5014 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1916 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.0132 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 118.8784 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.816 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.01 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8221 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8699 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4978 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1943 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1934 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 118.8727 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.0093 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5037 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8114 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0862 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.771 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -177.758 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 35.8123 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -18.0736 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -164.5034 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) -177.7718 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) -18.0763 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 35.8066 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) -164.4979 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) -35.8105 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 177.7721 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 164.4938 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 18.0764 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074250 3 1 0 0.984373 0.000000 -0.434489 4 6 0 -1.032559 0.643277 -0.670928 5 1 0 -0.901765 0.860285 -1.716519 6 6 0 -2.324863 0.623183 -0.161446 7 1 0 -3.113099 1.098090 -0.719046 8 1 0 -2.463453 0.660336 0.903183 9 1 0 -3.814270 -1.320048 0.046209 10 6 0 -2.829863 -1.320023 -0.388175 11 6 0 -1.797369 -1.963270 0.282783 12 1 0 -2.829639 -1.319998 -1.462402 13 6 0 -0.505036 -1.943087 -0.226689 14 1 0 -1.928211 -2.180503 1.328315 15 1 0 -0.366537 -1.980167 -1.291324 16 1 0 0.283120 -2.418183 0.330840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075998 1.801468 0.000000 4 C 1.389290 2.127353 2.130193 0.000000 5 H 2.121251 3.056413 2.437459 1.075853 0.000000 6 C 2.412345 2.705604 3.378454 1.389254 2.121244 7 H 3.378493 3.756741 4.251594 2.130216 2.437520 8 H 2.705621 2.556151 3.756716 2.127340 3.056417 9 H 4.036499 4.165100 5.000058 3.479490 4.042740 10 C 3.146627 3.448082 4.036459 2.676713 3.199344 11 C 2.676739 2.776938 3.479511 2.878991 3.573763 12 H 3.447879 4.022916 4.164815 2.776756 2.921456 13 C 2.020405 2.392298 2.457052 2.676734 3.199356 14 H 3.199533 2.921838 4.042922 3.573919 4.423911 15 H 2.392265 3.106663 2.545621 2.776857 2.921546 16 H 2.457076 2.545668 2.631557 3.479524 4.042769 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074255 1.801471 0.000000 9 H 2.457153 2.631472 2.545787 0.000000 10 C 2.020514 2.457024 2.392422 1.075987 0.000000 11 C 2.676813 3.479473 2.777026 2.130163 1.389243 12 H 2.392328 2.545599 3.106736 1.801501 1.074227 13 C 3.146707 4.036479 3.448161 3.378414 2.412282 14 H 3.199589 4.042872 2.921915 2.437498 2.121259 15 H 3.448057 4.164945 4.023081 3.756543 2.705447 16 H 4.036561 5.000074 4.165156 4.251532 3.378402 11 12 13 14 15 11 C 0.000000 12 H 2.127217 0.000000 13 C 1.389278 2.705366 0.000000 14 H 1.075846 3.056328 2.121280 0.000000 15 H 2.127294 2.555770 1.074246 3.056381 0.000000 16 H 2.130185 3.756461 1.075986 2.437506 1.801480 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 0.976644 1.206472 -0.256765 2 1 0 0.822499 1.278322 -1.317468 3 1 0 1.300024 2.126178 0.198578 4 6 0 1.412444 0.000426 0.277705 5 1 0 1.804070 0.000569 1.279747 6 6 0 0.977488 -1.205873 -0.256787 7 1 0 1.301281 -2.125416 0.198592 8 1 0 0.823396 -1.277829 -1.317495 9 1 0 -1.300065 -2.126172 -0.198451 10 6 0 -0.976667 -1.206431 0.256785 11 6 0 -1.412461 -0.000453 -0.277721 12 1 0 -0.822442 -1.278071 1.317467 13 6 0 -0.977413 1.205851 0.256748 14 1 0 -1.804305 -0.000589 -1.279671 15 1 0 -0.823275 1.277699 1.317448 16 1 0 -1.301398 2.125360 -0.198533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907182 4.0337760 2.4717208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606763507 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: chair_guess_freeze.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322469 A.U. after 1 cycles Convg = 0.2137D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88002 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45976 1.48856 1.61263 1.62745 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00063 2.28240 2.30812 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373139 0.397076 0.387639 0.438431 -0.042379 -0.112856 2 H 0.397076 0.474396 -0.024078 -0.049721 0.002274 0.000555 3 H 0.387639 -0.024078 0.471765 -0.044478 -0.002378 0.003386 4 C 0.438431 -0.049721 -0.044478 5.303742 0.407690 0.438496 5 H -0.042379 0.002274 -0.002378 0.407690 0.468732 -0.042377 6 C -0.112856 0.000555 0.003386 0.438496 -0.042377 5.373118 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387638 8 H 0.000554 0.001855 -0.000042 -0.049723 0.002274 0.397081 9 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010548 10 C -0.018454 0.000461 0.000187 -0.055818 0.000217 0.093271 11 C -0.055814 -0.006385 0.001084 -0.052667 0.000010 -0.055798 12 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.020999 13 C 0.093365 -0.021001 -0.010557 -0.055818 0.000217 -0.018452 14 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 15 H -0.021006 0.000959 -0.000563 -0.006388 0.000398 0.000461 16 H -0.010554 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.003385 0.000554 0.000187 -0.018454 -0.055814 0.000461 2 H -0.000042 0.001855 -0.000011 0.000461 -0.006385 -0.000005 3 H -0.000062 -0.000042 0.000000 0.000187 0.001084 -0.000011 4 C -0.044476 -0.049723 0.001083 -0.055818 -0.052667 -0.006389 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000398 6 C 0.387638 0.397081 -0.010548 0.093271 -0.055798 -0.020999 7 H 0.471756 -0.024080 -0.000292 -0.010552 0.001083 -0.000563 8 H -0.024080 0.474385 -0.000562 -0.020990 -0.006384 0.000958 9 H -0.000292 -0.000562 0.471745 0.387646 -0.044479 -0.024073 10 C -0.010552 -0.020990 0.387646 5.373154 0.438480 0.397093 11 C 0.001083 -0.006384 -0.044479 0.438480 5.303768 -0.049744 12 H -0.000563 0.000958 -0.024073 0.397093 -0.049744 0.474394 13 C 0.000187 0.000460 0.003386 -0.112872 0.438423 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042371 0.407689 0.002274 15 H -0.000011 -0.000005 -0.000042 0.000555 -0.049733 0.001856 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.044477 -0.000042 13 14 15 16 1 C 0.093365 0.000217 -0.021006 -0.010554 2 H -0.021001 0.000397 0.000959 -0.000563 3 H -0.010557 -0.000016 -0.000563 -0.000292 4 C -0.055818 0.000010 -0.006388 0.001083 5 H 0.000217 0.000004 0.000398 -0.000016 6 C -0.018452 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000460 0.000397 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112872 -0.042371 0.000555 0.003386 11 C 0.438423 0.407689 -0.049733 -0.044477 12 H 0.000555 0.002274 0.001856 -0.000042 13 C 5.373150 -0.042370 0.397085 0.387643 14 H -0.042370 0.468713 0.002274 -0.002377 15 H 0.397085 0.002274 0.474402 -0.024075 16 H 0.387643 -0.002377 -0.024075 0.471755 Mulliken atomic charges: 1 1 C -0.433391 2 H 0.223832 3 H 0.218417 4 C -0.225057 5 H 0.207330 6 C -0.433380 7 H 0.218423 8 H 0.223832 9 H 0.218417 10 C -0.433391 11 C -0.225055 12 H 0.223838 13 C -0.433399 14 H 0.207335 15 H 0.223833 16 H 0.218417 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008858 2 H 0.000000 3 H 0.000000 4 C -0.017727 5 H 0.000000 6 C 0.008875 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008864 11 C -0.017719 12 H 0.000000 13 C 0.008850 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084223 2 H -0.009724 3 H 0.018009 4 C -0.212486 5 H 0.027452 6 C 0.084216 7 H 0.018034 8 H -0.009714 9 H 0.018040 10 C 0.084186 11 C -0.212461 12 H -0.009720 13 C 0.084199 14 H 0.027457 15 H -0.009728 16 H 0.018016 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092508 2 H 0.000000 3 H 0.000000 4 C -0.185034 5 H 0.000000 6 C 0.092535 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092506 11 C -0.185004 12 H 0.000000 13 C 0.092488 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6416 ZZ= -36.8760 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0885 XY= -0.0027 XZ= 2.0248 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0037 YYY= -0.0015 ZZZ= 0.0002 XYY= -0.0003 XXY= 0.0006 XXZ= -0.0012 XZZ= 0.0002 YZZ= -0.0001 YYZ= -0.0005 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6399 YYYY= -308.2088 ZZZZ= -86.5001 XXXY= -0.0179 XXXZ= 13.2333 YYYX= -0.0053 YYYZ= 0.0039 ZZZX= 2.6537 ZZZY= 0.0014 XXYY= -111.4817 XXZZ= -73.4611 YYZZ= -68.8251 XXYZ= 0.0020 YYXZ= 4.0245 ZZXY= -0.0010 N-N= 2.317606763507D+02 E-N=-1.001862170990D+03 KE= 2.312267308215D+02 Exact polarizability: 64.158 -0.003 70.940 5.801 0.002 49.766 Approx polarizability: 63.864 -0.002 69.190 7.397 0.003 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.8932 -1.4820 -0.0006 0.0002 0.0003 1.1736 Low frequencies --- 2.4498 209.5618 396.0171 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0464258 2.5572988 0.4527918 Diagonal vibrational hyperpolarizability: -0.0094654 0.0138032 -0.0043914 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 -- -817.8932 209.5618 396.0171 Red. masses -- 9.8871 2.2190 6.7662 Frc consts -- 3.8968 0.0574 0.6252 IR Inten -- 5.8563 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9236 Depolar (P) -- 0.2784 0.7401 0.3840 Depolar (U) -- 0.4355 0.8507 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.03 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 10 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 11 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2075 422.0493 497.1036 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3578 0.0000 Raman Activ -- 17.2198 0.0001 3.8804 Depolar (P) -- 0.7500 0.7357 0.5424 Depolar (U) -- 0.8571 0.8477 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0814 574.7941 876.2022 Red. masses -- 1.5775 2.6370 1.6026 Frc consts -- 0.2592 0.5133 0.7249 IR Inten -- 1.2922 0.0000 171.4938 Raman Activ -- 0.0000 36.2122 0.0179 Depolar (P) -- 0.6703 0.7495 0.7232 Depolar (U) -- 0.8026 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.38 -0.03 -0.12 10 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.35 0.00 -0.18 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.03 0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.38 0.03 -0.12 10 11 12 A A A Frequencies -- 876.6728 905.2586 909.6506 Red. masses -- 1.3917 1.1815 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.3156 30.1974 0.0001 Raman Activ -- 9.7314 0.0000 0.7403 Depolar (P) -- 0.7222 0.6306 0.7500 Depolar (U) -- 0.8387 0.7735 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.32 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.32 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 1 0.29 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 10 6 0.00 0.03 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 11 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 12 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1548 1087.1684 1097.1268 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4813 0.0000 38.3972 Raman Activ -- 0.0000 36.4073 0.0000 Depolar (P) -- 0.5014 0.1282 0.0908 Depolar (U) -- 0.6679 0.2273 0.1665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 -0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 10 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4158 1135.3439 1137.3053 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.2921 2.7759 Raman Activ -- 3.5591 0.0000 0.0000 Depolar (P) -- 0.7500 0.1936 0.3424 Depolar (U) -- 0.8571 0.3244 0.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9334 1221.9817 1247.3591 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9814 12.6034 7.7130 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7985 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1484 1367.8337 1391.5473 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6089 2.1359 IR Inten -- 6.2027 2.9385 0.0000 Raman Activ -- 0.0000 0.0000 23.8860 Depolar (P) -- 0.7464 0.4510 0.2107 Depolar (U) -- 0.8548 0.6216 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8623 1414.4087 1575.2095 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0001 1.1725 4.9085 Raman Activ -- 26.1132 0.0015 0.0000 Depolar (P) -- 0.7500 0.7326 0.3736 Depolar (U) -- 0.8571 0.8457 0.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9520 1677.7145 1679.4583 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0327 IR Inten -- 0.0000 0.1988 11.5242 Raman Activ -- 18.3161 0.0001 0.0024 Depolar (P) -- 0.7500 0.7422 0.7463 Depolar (U) -- 0.8571 0.8520 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 9 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 11 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.7059 1731.9900 3299.1914 Red. masses -- 1.2186 2.5165 1.0604 Frc consts -- 2.0280 4.4477 6.8006 IR Inten -- 0.0014 0.0000 19.0139 Raman Activ -- 18.7497 3.3300 0.0386 Depolar (P) -- 0.7470 0.7500 0.4637 Depolar (U) -- 0.8552 0.8571 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 2 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 3 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 4 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.16 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 9 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 10 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 11 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 13 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.26 16 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6709 3303.9939 3306.0349 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0114 0.0029 42.1379 Raman Activ -- 48.6279 149.1193 0.0070 Depolar (P) -- 0.7500 0.2683 0.6162 Depolar (U) -- 0.8571 0.4231 0.7626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 -0.05 0.01 -0.33 3 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 0.11 0.31 0.16 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 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 0.11 -0.33 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.33 -0.04 -0.01 -0.22 0.05 0.02 0.33 9 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.34 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.06 0.02 0.34 16 1 -0.11 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8848 3319.4640 3372.4712 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5484 0.0071 6.2510 Raman Activ -- 0.0821 319.8684 0.0169 Depolar (P) -- 0.1464 0.1416 0.7230 Depolar (U) -- 0.2554 0.2481 0.8392 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 0.04 -0.01 0.26 0.06 -0.03 0.36 3 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 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 0.59 -0.21 0.00 -0.51 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 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 9 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 11 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 12 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.35 13 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 15 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1012 3378.4627 3382.9815 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4888 7.4994 IR Inten -- 0.0092 0.0028 43.2799 Raman Activ -- 124.5775 93.4785 0.0302 Depolar (P) -- 0.6439 0.7487 0.6631 Depolar (U) -- 0.7833 0.8563 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.05 -0.03 0.32 0.06 -0.03 0.40 -0.06 0.03 -0.36 3 1 0.09 0.26 0.13 0.10 0.30 0.14 -0.09 -0.26 -0.13 4 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.10 -0.31 0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 9 1 -0.08 -0.25 -0.12 -0.10 -0.31 -0.15 -0.09 -0.28 -0.13 10 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.05 0.02 -0.31 -0.06 0.03 -0.41 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.07 0.00 -0.16 15 1 -0.06 -0.03 -0.37 0.05 0.02 0.35 -0.06 -0.03 -0.36 16 1 -0.10 0.30 -0.15 0.09 -0.26 0.12 -0.09 0.27 -0.13 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.12830 447.40740 730.15579 X 0.99990 -0.00019 0.01382 Y 0.00019 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59072 4.03378 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.0 (Joules/Mol) 95.77198 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.78 603.15 607.23 715.22 (Kelvin) 759.79 827.00 1260.66 1261.34 1302.46 1308.78 1466.33 1564.19 1578.52 1593.32 1633.50 1636.33 1676.08 1758.16 1794.67 1823.14 1968.01 2002.12 2031.35 2035.02 2266.37 2310.60 2413.85 2416.36 2418.16 2491.94 4746.79 4747.48 4753.70 4756.64 4772.25 4775.96 4852.23 4860.33 4860.85 4867.35 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813679D-57 -57.089547 -131.453540 Total V=0 0.129337D+14 13.111721 30.190854 Vib (Bot) 0.217012D-69 -69.663517 -160.406176 Vib (Bot) 1 0.947936D+00 -0.023221 -0.053469 Vib (Bot) 2 0.451381D+00 -0.345457 -0.795444 Vib (Bot) 3 0.419114D+00 -0.377668 -0.869613 Vib (Bot) 4 0.415388D+00 -0.381547 -0.878543 Vib (Bot) 5 0.331470D+00 -0.479555 -1.104217 Vib (Bot) 6 0.303390D+00 -0.517999 -1.192736 Vib (Bot) 7 0.266488D+00 -0.574322 -1.322425 Vib (V=0) 0.344946D+01 0.537751 1.238218 Vib (V=0) 1 0.157172D+01 0.196375 0.452170 Vib (V=0) 2 0.117361D+01 0.069522 0.160081 Vib (V=0) 3 0.115242D+01 0.061612 0.141867 Vib (V=0) 4 0.115004D+01 0.060711 0.139793 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108485D+01 0.035368 0.081439 Vib (V=0) 7 0.106658D+01 0.027995 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108173 11.762003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002571 -0.000017184 -0.000003068 2 1 -0.000006764 0.000002898 -0.000006623 3 1 -0.000004304 0.000005166 -0.000001105 4 6 -0.000001401 0.000004224 0.000007317 5 1 -0.000001200 0.000003335 0.000002533 6 6 -0.000006300 0.000002839 -0.000004413 7 1 0.000013572 0.000009390 -0.000001958 8 1 0.000007464 -0.000010750 -0.000010118 9 1 -0.000003208 -0.000001836 -0.000000784 10 6 -0.000003218 -0.000017869 0.000017092 11 6 -0.000003530 -0.000006910 0.000000150 12 1 -0.000006983 0.000009728 -0.000009154 13 6 0.000010825 0.000019564 0.000001781 14 1 0.000001178 0.000003629 0.000002232 15 1 0.000000431 0.000000206 0.000003665 16 1 0.000000865 -0.000006431 0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019564 RMS 0.000007463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015605 RMS 0.000006820 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 --- 0.02132 0.02202 0.02509 0.02561 0.02711 Eigenvalues --- 0.03159 0.03479 0.03571 0.03587 0.03776 Eigenvalues --- 0.05644 0.07275 0.07416 0.10790 0.12328 Eigenvalues --- 0.12617 0.12627 0.13102 0.13779 0.16151 Eigenvalues --- 0.16990 0.17225 0.17487 0.22130 0.23394 Eigenvalues --- 0.25354 0.34935 0.36087 0.36208 0.36343 Eigenvalues --- 0.37613 0.39165 0.39264 0.41590 0.41668 Eigenvalues --- 0.42661 0.46258 0.53692 0.54284 0.55562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 47.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R3 2.62538 -0.00001 0.00000 0.00000 0.00000 2.62538 R4 3.81801 -0.00001 0.00000 0.00000 0.00000 3.81801 R5 4.52072 0.00000 0.00000 0.00001 0.00001 4.52073 R6 4.64320 0.00000 0.00000 0.00010 0.00010 4.64330 R7 4.52079 -0.00001 0.00000 -0.00005 -0.00005 4.52073 R8 4.64316 0.00000 0.00000 0.00015 0.00015 4.64330 R9 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 2.62531 -0.00001 0.00000 -0.00002 -0.00002 2.62529 R11 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R12 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R13 4.64335 0.00001 0.00000 0.00005 0.00005 4.64339 R14 3.81822 0.00001 0.00000 0.00000 0.00000 3.81822 R15 4.52085 0.00000 0.00000 -0.00011 -0.00011 4.52073 R16 4.64310 0.00001 0.00000 0.00029 0.00029 4.64339 R17 4.52102 -0.00002 0.00000 -0.00029 -0.00029 4.52073 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.62529 0.00001 0.00000 0.00000 0.00000 2.62529 R20 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R21 2.62535 0.00001 0.00000 0.00003 0.00003 2.62538 R22 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98646 0.00001 0.00000 0.00004 0.00004 1.98650 A2 2.07479 -0.00001 0.00000 -0.00007 -0.00007 2.07473 A3 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07706 A4 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 A5 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 A7 2.07717 -0.00001 0.00000 -0.00008 -0.00008 2.07710 A8 2.07482 -0.00001 0.00000 -0.00005 -0.00005 2.07477 A9 1.98646 0.00001 0.00000 0.00007 0.00007 1.98653 A10 2.07712 0.00000 0.00000 -0.00002 -0.00002 2.07710 A11 1.98657 -0.00001 0.00000 -0.00004 -0.00004 1.98653 A12 2.07467 0.00001 0.00000 0.00010 0.00010 2.07477 A13 2.10308 0.00001 0.00000 0.00006 0.00006 2.10315 A14 2.06288 0.00000 0.00000 -0.00004 -0.00004 2.06284 A15 2.06286 -0.00001 0.00000 -0.00004 -0.00004 2.06282 A16 2.07472 0.00000 0.00000 0.00001 0.00001 2.07473 A17 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07706 A18 1.98651 0.00000 0.00000 0.00000 0.00000 1.98650 D1 2.87113 -0.00001 0.00000 -0.00014 -0.00014 2.87099 D2 -0.62503 -0.00001 0.00000 -0.00003 -0.00003 -0.62506 D3 0.31566 0.00000 0.00000 -0.00006 -0.00006 0.31560 D4 3.10269 0.00000 0.00000 0.00005 0.00005 3.10274 D5 -3.10246 -0.00001 0.00000 -0.00017 -0.00017 -3.10263 D6 0.62504 0.00000 0.00000 -0.00008 -0.00008 0.62496 D7 -0.31544 0.00000 0.00000 -0.00006 -0.00006 -0.31550 D8 -2.87113 0.00001 0.00000 0.00003 0.00003 -2.87110 D9 -3.10270 0.00001 0.00000 0.00007 0.00007 -3.10263 D10 -0.31549 0.00001 0.00000 -0.00001 -0.00001 -0.31550 D11 0.62494 0.00000 0.00000 0.00001 0.00001 0.62496 D12 -2.87103 -0.00001 0.00000 -0.00007 -0.00007 -2.87110 D13 -0.62501 0.00000 0.00000 -0.00005 -0.00005 -0.62506 D14 3.10271 0.00000 0.00000 0.00003 0.00003 3.10274 D15 2.87096 0.00000 0.00000 0.00003 0.00003 2.87099 D16 0.31549 0.00001 0.00000 0.00011 0.00011 0.31560 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.020253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4571 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3923 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R14 R(6,10) 2.0205 -DE/DX = 0.0 ! ! R15 R(6,12) 2.3923 -DE/DX = 0.0 ! ! R16 R(7,10) 2.457 -DE/DX = 0.0 ! ! R17 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(11,13) 1.3893 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0758 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.816 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.008 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1892 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.5014 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.1916 -DE/DX = 0.0 ! ! A7 A(4,6,7) 119.0132 -DE/DX = 0.0 ! ! A8 A(4,6,8) 118.8784 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.816 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.01 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8221 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8699 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4978 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1943 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1934 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8727 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0093 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5037 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8114 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0862 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.771 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -177.758 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 35.8123 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -18.0736 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -164.5034 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) -177.7718 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) -18.0763 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) 35.8066 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) -164.4979 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) -35.8105 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) 177.7721 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) 164.4938 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) 18.0764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,0.,0.,0.|H,0.,0.,1.07425048|H,0.9843730117,0.,-0.4344893265|C,-1. 0325587999,0.6432765702,-0.6709281753|H,-0.9017648558,0.8602848453,-1. 7165186644|C,-2.3248628739,0.6231828181,-0.161446235|H,-3.1130993515,1 .098089526,-0.7190464018|H,-2.463452976,0.6603363725,0.903183151|H,-3. 8142704866,-1.3200477257,0.0462090925|C,-2.8298627966,-1.3200226453,-0 .3881748923|C,-1.797368907,-1.9632703343,0.282783421|H,-2.8296387762,- 1.3199975301,-1.4624020087|C,-0.5050362323,-1.9430865649,-0.2266886762 |H,-1.928211453,-2.1805026248,1.3283148175|H,-0.3665372751,-1.98016740 57,-1.2913239218|H,0.2831201442,-2.4181831142,0.3308400689||Version=IA 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Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 11:00:18 2011.