Entering Link 1 = C:\G03W\l1.exe PID= 472. 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 24-Feb-2009 ****************************************** %chk=ts_guess_mo %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------- # opt hf/3-21g geom=connectivity pop=full ----------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=3,19=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=3,19=2,28=1/1; 99/9=1/99; ----- TS MO ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 C 11 B13 1 A12 2 D11 0 H 14 B14 11 A13 1 D12 0 H 14 B15 11 A14 1 D13 0 Variables: B1 1.37 B2 1.39445 B3 1.36999 B4 1.07429 B5 1.07078 B6 1.07447 B7 1.07447 B8 1.07429 B9 1.07078 B10 2.20938 B11 1.07377 B12 1.0708 B13 1.37588 B14 1.07081 B15 1.07376 A1 121.47191 A2 121.47297 A3 119.9615 A4 120.82436 A5 118.91587 A6 118.27387 A7 119.96139 A8 120.82425 A9 101.59911 A10 91.01225 A11 91.76528 A12 109.14389 A13 119.97491 A14 119.75663 D1 -0.00377 D2 -171.87318 D3 33.35855 D4 166.56145 D5 166.64069 D6 171.87114 D7 -33.35554 D8 -58.79794 D9 172.66395 D10 -72.12006 D11 50.55414 D12 -103.75459 D13 102.70791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 estimate D2E/DX2 ! ! R2 R(1,5) 1.0743 estimate D2E/DX2 ! ! R3 R(1,6) 1.0708 estimate D2E/DX2 ! ! R4 R(1,11) 2.2094 estimate D2E/DX2 ! ! R5 R(1,12) 2.4735 estimate D2E/DX2 ! ! R6 R(1,13) 2.4847 estimate D2E/DX2 ! ! R7 R(2,3) 1.3944 estimate D2E/DX2 ! ! R8 R(2,7) 1.0745 estimate D2E/DX2 ! ! R9 R(2,11) 2.8241 estimate D2E/DX2 ! ! R10 R(3,4) 1.37 estimate D2E/DX2 ! ! R11 R(3,8) 1.0745 estimate D2E/DX2 ! ! R12 R(3,14) 2.8242 estimate D2E/DX2 ! ! R13 R(4,9) 1.0743 estimate D2E/DX2 ! ! R14 R(4,10) 1.0708 estimate D2E/DX2 ! ! R15 R(4,14) 2.2097 estimate D2E/DX2 ! ! R16 R(4,15) 2.4849 estimate D2E/DX2 ! ! R17 R(4,16) 2.4738 estimate D2E/DX2 ! ! R18 R(5,11) 2.6717 estimate D2E/DX2 ! ! R19 R(6,11) 2.3854 estimate D2E/DX2 ! ! R20 R(9,14) 2.672 estimate D2E/DX2 ! ! R21 R(10,14) 2.3857 estimate D2E/DX2 ! ! R22 R(11,12) 1.0738 estimate D2E/DX2 ! ! R23 R(11,13) 1.0708 estimate D2E/DX2 ! ! R24 R(11,14) 1.3759 estimate D2E/DX2 ! ! R25 R(14,15) 1.0708 estimate D2E/DX2 ! ! R26 R(14,16) 1.0738 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9615 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.8244 estimate D2E/DX2 ! ! A3 A(5,1,6) 114.6512 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4719 estimate D2E/DX2 ! ! A5 A(1,2,7) 118.9159 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.2738 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.473 estimate D2E/DX2 ! ! A8 A(2,3,8) 118.2739 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.9147 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9614 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.8242 estimate D2E/DX2 ! ! A12 A(9,4,10) 114.6531 estimate D2E/DX2 ! ! A13 A(12,11,13) 115.1645 estimate D2E/DX2 ! ! A14 A(12,11,14) 119.7539 estimate D2E/DX2 ! ! A15 A(13,11,14) 119.9776 estimate D2E/DX2 ! ! A16 A(11,14,15) 119.9749 estimate D2E/DX2 ! ! A17 A(11,14,16) 119.7566 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.1671 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -171.8732 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -5.3117 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 33.3586 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -160.08 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0038 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 166.6407 estimate D2E/DX2 ! ! D7 D(7,2,3,4) -166.6486 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.0041 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 171.8711 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -33.3555 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 5.3099 estimate D2E/DX2 ! ! D12 D(8,3,4,10) 160.0832 estimate D2E/DX2 ! ! D13 D(12,11,14,15) 153.5377 estimate D2E/DX2 ! ! D14 D(12,11,14,16) 0.0001 estimate D2E/DX2 ! ! D15 D(13,11,14,15) 0.0071 estimate D2E/DX2 ! ! D16 D(13,11,14,16) -153.5304 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 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 6 0 0.000000 0.000000 1.370003 3 6 0 1.189320 0.000000 2.098017 4 6 0 2.409395 -0.000077 1.474879 5 1 0 -0.921378 0.131572 -0.536520 6 1 0 0.768029 -0.505625 -0.548677 7 1 0 -0.914765 0.218578 1.889535 8 1 0 1.142747 0.218645 3.148976 9 1 0 3.306288 0.131529 2.051383 10 1 0 2.548662 -0.505721 0.541334 11 6 0 1.121210 1.851188 -0.444223 12 1 0 1.137180 1.612940 -1.491102 13 1 0 0.300925 2.463032 -0.128962 14 6 0 2.294747 1.851278 0.274012 15 1 0 2.387079 2.463128 1.147940 16 1 0 3.219770 1.613108 -0.216471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370003 0.000000 3 C 2.411671 1.394449 0.000000 4 C 2.824969 2.411676 1.369994 0.000000 5 H 1.074291 2.121574 3.378335 3.893213 0.000000 6 H 1.070781 2.127641 2.727294 2.654136 1.805620 7 H 2.110667 1.074470 2.125656 3.357050 2.427625 8 H 3.357041 2.125658 1.074471 2.110648 4.225053 9 H 3.893201 3.378331 2.121563 1.074288 4.956854 10 H 2.654143 2.727293 2.127634 1.070784 3.689050 11 C 2.209377 2.824080 3.145556 2.961344 2.671660 12 H 2.473487 3.475726 3.935235 3.607963 2.709860 13 H 2.484696 2.898961 3.437326 3.617299 2.663801 14 C 2.961111 3.145519 2.824215 2.209692 3.736016 15 H 3.617030 3.437216 2.899012 2.484907 4.383999 16 H 3.607755 3.935217 3.475874 2.473811 4.409817 6 7 8 9 10 6 H 0.000000 7 H 3.049778 0.000000 8 H 3.786504 2.412373 0.000000 9 H 3.689043 4.225052 2.427593 0.000000 10 H 2.087768 3.786500 3.049771 1.805640 0.000000 11 C 2.385418 3.501005 3.946738 3.736288 2.926425 12 H 2.347926 4.193260 4.845040 4.410081 3.257576 13 H 3.034349 3.254198 4.060888 4.384292 3.783532 14 C 2.926205 3.946719 3.501144 2.672040 2.385661 15 H 3.783295 4.060805 3.254260 2.664115 3.034492 16 H 3.257365 4.845034 4.193422 2.710300 2.348210 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070799 1.810361 0.000000 14 C 1.375882 2.124240 2.124137 0.000000 15 H 2.124118 3.041317 2.445918 1.070810 0.000000 16 H 2.124266 2.441693 3.041329 1.073763 1.810394 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 0.427316 1.412578 0.494025 2 6 0 1.293482 0.697701 -0.290587 3 6 0 1.294054 -0.696748 -0.290622 4 6 0 0.428542 -1.412391 0.493997 5 1 0 0.355900 2.478498 0.380816 6 1 0 0.123071 1.043833 1.452166 7 1 0 1.828762 1.206901 -1.070763 8 1 0 1.829696 -1.205472 -1.070863 9 1 0 0.357985 -2.478356 0.380702 10 1 0 0.124015 -1.043935 1.452163 11 6 0 -1.529936 0.687437 -0.230322 12 1 0 -2.038007 1.220144 0.551382 13 1 0 -1.424389 1.222530 -1.151813 14 6 0 -1.529506 -0.688445 -0.230356 15 1 0 -1.423506 -1.223388 -1.151895 16 1 0 -2.037231 -1.221549 0.551297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454593 3.6241030 2.3545484 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 227.5548377269 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) = -231.603208564 A.U. after 12 cycles Convg = 0.7086D-08 -V/T = 2.0018 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88040 1.92907 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77295 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 1 1 C 1S 0.70150 0.69410 0.02783 0.02180 0.00376 2 2S 0.07380 0.06993 -0.00119 -0.00078 0.00191 3 2PX -0.00121 -0.00055 0.00036 0.00047 0.00025 4 2PY -0.00123 0.00014 0.00057 0.00053 -0.00002 5 2PZ -0.00010 -0.00031 0.00002 0.00017 -0.00002 6 3S -0.06636 -0.05372 0.01146 0.00708 -0.02202 7 3PX -0.00044 -0.00125 -0.00399 -0.00413 -0.00606 8 3PY 0.01065 0.00237 -0.00624 -0.00350 0.00971 9 3PZ 0.00401 0.00368 -0.00180 -0.00112 0.00413 10 2 C 1S 0.00390 -0.00631 -0.01122 -0.01572 -0.69521 11 2S -0.00139 -0.00323 -0.00143 -0.00207 -0.07270 12 2PX 0.00031 0.00085 0.00050 0.00067 0.00107 13 2PY -0.00119 -0.00012 -0.00021 -0.00021 0.00120 14 2PZ -0.00064 -0.00106 -0.00014 0.00001 -0.00056 15 3S 0.02244 0.01671 -0.00454 0.00030 0.08056 16 3PX -0.01110 -0.00634 0.00294 0.00076 -0.01233 17 3PY 0.00584 0.00428 0.00184 0.00067 -0.01688 18 3PZ 0.01034 0.00581 -0.00264 -0.00097 0.01045 19 3 C 1S -0.00396 -0.00627 0.01108 -0.01583 0.70112 20 2S 0.00136 -0.00324 0.00141 -0.00208 0.07328 21 2PX -0.00030 0.00085 -0.00050 0.00067 -0.00107 22 2PY -0.00119 0.00013 -0.00021 0.00022 0.00119 23 2PZ 0.00063 -0.00107 0.00014 0.00001 0.00056 24 3S -0.02226 0.01694 0.00454 0.00026 -0.08090 25 3PX 0.01103 -0.00645 -0.00294 0.00079 0.01238 26 3PY 0.00581 -0.00435 0.00184 -0.00069 -0.01682 27 3PZ -0.01028 0.00592 0.00263 -0.00099 -0.01047 28 4 C 1S -0.69431 0.70129 -0.02765 0.02207 -0.00370 29 2S -0.07307 0.07068 0.00118 -0.00079 -0.00193 30 2PX 0.00121 -0.00056 -0.00036 0.00048 -0.00025 31 2PY -0.00123 -0.00013 0.00057 -0.00053 -0.00003 32 2PZ 0.00010 -0.00031 -0.00002 0.00017 0.00003 33 3S 0.06580 -0.05440 -0.01139 0.00718 0.02215 34 3PX 0.00043 -0.00125 0.00396 -0.00417 0.00610 35 3PY 0.01063 -0.00248 -0.00621 0.00356 0.00977 36 3PZ -0.00397 0.00372 0.00179 -0.00113 -0.00417 37 5 H 1S -0.00033 -0.00045 -0.00026 -0.00045 0.00019 38 2S 0.00735 0.01014 0.00047 0.00049 -0.00113 39 6 H 1S 0.00094 -0.00029 -0.00180 -0.00127 0.00147 40 2S 0.01237 0.00851 -0.00062 -0.00086 0.00014 41 7 H 1S -0.00026 -0.00074 -0.00020 -0.00003 0.00105 42 2S 0.00171 0.00187 -0.00151 -0.00107 -0.00369 43 8 H 1S 0.00025 -0.00074 0.00020 -0.00003 -0.00106 44 2S -0.00169 0.00189 0.00151 -0.00108 0.00377 45 9 H 1S 0.00033 -0.00045 0.00025 -0.00045 -0.00019 46 2S -0.00725 0.01021 -0.00046 0.00049 0.00115 47 10 H 1S -0.00095 -0.00028 0.00179 -0.00129 -0.00148 48 2S -0.01228 0.00864 0.00061 -0.00087 -0.00014 49 11 C 1S -0.02918 -0.02283 0.70092 0.69423 -0.01123 50 2S -0.00754 -0.00517 0.07396 0.06814 -0.00068 51 2PX -0.00075 -0.00042 0.00081 0.00069 0.00077 52 2PY -0.00071 -0.00006 -0.00085 0.00137 0.00002 53 2PZ -0.00012 -0.00015 0.00042 0.00032 -0.00060 54 3S 0.01988 0.00959 -0.07482 -0.03786 0.00024 55 3PX 0.00860 0.00318 -0.00334 -0.00139 -0.00329 56 3PY -0.00055 0.00317 0.01448 -0.00610 0.00133 57 3PZ 0.00220 0.00124 -0.00192 -0.00063 0.00504 58 12 H 1S -0.00123 -0.00076 0.00078 -0.00100 -0.00057 59 2S -0.00171 -0.00222 0.00912 0.01060 -0.00331 60 13 H 1S -0.00178 -0.00104 0.00060 -0.00101 0.00110 61 2S -0.00123 -0.00118 0.00866 0.01049 0.00069 62 14 C 1S 0.02895 -0.02315 -0.69449 0.70067 0.01137 63 2S 0.00749 -0.00525 -0.07332 0.06881 0.00069 64 2PX 0.00075 -0.00043 -0.00080 0.00070 -0.00078 65 2PY -0.00071 0.00007 -0.00086 -0.00136 0.00001 66 2PZ 0.00012 -0.00016 -0.00042 0.00032 0.00061 67 3S -0.01977 0.00980 0.07447 -0.03854 -0.00025 68 3PX -0.00856 0.00327 0.00332 -0.00142 0.00330 69 3PY -0.00059 -0.00316 0.01454 0.00596 0.00134 70 3PZ -0.00219 0.00126 0.00192 -0.00064 -0.00505 71 15 H 1S 0.00177 -0.00106 -0.00061 -0.00101 -0.00111 72 2S 0.00122 -0.00120 -0.00856 0.01057 -0.00069 73 16 H 1S 0.00122 -0.00077 -0.00079 -0.00099 0.00057 74 2S 0.00169 -0.00223 -0.00902 0.01068 0.00333 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.15554 -1.09752 -1.01490 -0.97893 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0.28698 69 3PY 0.00000 0.00000 0.00000 0.12607 70 3PZ 0.13349 0.00000 0.00000 0.00000 0.23768 71 15 H 1S 0.04677 0.06554 0.00133 0.01775 0.06680 72 2S 0.02934 0.03954 0.00100 0.01702 0.06554 73 16 H 1S 0.03380 0.06421 0.01799 0.01594 0.05025 74 2S 0.02227 0.03724 0.02026 0.01585 0.04896 71 72 73 74 71 15 H 1S 0.18507 72 2S 0.08531 0.10605 73 16 H 1S -0.00019 -0.00482 0.18458 74 2S -0.00517 -0.01440 0.08885 0.11631 Gross orbital populations: 1 1 1 C 1S 1.98874 2 2S 0.38248 3 2PX 0.44458 4 2PY 0.57034 5 2PZ 0.54448 6 3S 1.02254 7 3PX 0.48300 8 3PY 0.48414 9 3PZ 0.49794 10 2 C 1S 1.98801 11 2S 0.39408 12 2PX 0.48913 13 2PY 0.61011 14 2PZ 0.52456 15 3S 0.89568 16 3PX 0.50907 17 3PY 0.30629 18 3PZ 0.52728 19 3 C 1S 1.98801 20 2S 0.39408 21 2PX 0.48909 22 2PY 0.61014 23 2PZ 0.52456 24 3S 0.89568 25 3PX 0.50924 26 3PY 0.30615 27 3PZ 0.52727 28 4 C 1S 1.98874 29 2S 0.38248 30 2PX 0.44448 31 2PY 0.57043 32 2PZ 0.54449 33 3S 1.02250 34 3PX 0.48314 35 3PY 0.48402 36 3PZ 0.49793 37 5 H 1S 0.47877 38 2S 0.30822 39 6 H 1S 0.47747 40 2S 0.29269 41 7 H 1S 0.47862 42 2S 0.30158 43 8 H 1S 0.47862 44 2S 0.30158 45 9 H 1S 0.47877 46 2S 0.30823 47 10 H 1S 0.47747 48 2S 0.29271 49 11 C 1S 1.98838 50 2S 0.37853 51 2PX 0.41558 52 2PY 0.60268 53 2PZ 0.54724 54 3S 1.02104 55 3PX 0.58333 56 3PY 0.33926 57 3PZ 0.56230 58 12 H 1S 0.47637 59 2S 0.30972 60 13 H 1S 0.47731 61 2S 0.29847 62 14 C 1S 1.98838 63 2S 0.37854 64 2PX 0.41555 65 2PY 0.60270 66 2PZ 0.54724 67 3S 1.02100 68 3PX 0.58338 69 3PY 0.33921 70 3PZ 0.56230 71 15 H 1S 0.47730 72 2S 0.29849 73 16 H 1S 0.47637 74 2S 0.30972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308044 0.464820 -0.101937 -0.029681 0.391032 0.400323 2 C 0.464820 5.237746 0.426752 -0.101935 -0.046105 -0.053647 3 C -0.101937 0.426752 5.237721 0.464827 0.003348 0.000360 4 C -0.029681 -0.101935 0.464827 5.307950 0.000195 -0.000045 5 H 0.391032 -0.046105 0.003348 0.000195 0.470321 -0.024173 6 H 0.400323 -0.053647 0.000360 -0.000045 -0.024173 0.464868 7 H -0.038994 0.406087 -0.038914 0.002420 -0.002546 0.001903 8 H 0.002420 -0.038915 0.406085 -0.038996 -0.000044 0.000042 9 H 0.000194 0.003348 -0.046108 0.391038 -0.000001 -0.000035 10 H -0.000046 0.000359 -0.053652 0.400320 -0.000035 0.004265 11 C 0.057147 -0.028700 -0.023488 -0.016148 -0.005137 -0.018166 12 H -0.010781 0.000492 0.000116 0.001089 -0.000034 -0.001613 13 H -0.010065 -0.003436 0.000717 0.000841 -0.000223 0.000591 14 C -0.016165 -0.023498 -0.028676 0.057176 0.000408 -0.004679 15 H 0.000841 0.000717 -0.003433 -0.010055 -0.000011 0.000012 16 H 0.001090 0.000116 0.000491 -0.010769 -0.000009 0.000160 7 8 9 10 11 12 1 C -0.038994 0.002420 0.000194 -0.000046 0.057147 -0.010781 2 C 0.406087 -0.038915 0.003348 0.000359 -0.028700 0.000492 3 C -0.038914 0.406085 -0.046108 -0.053652 -0.023488 0.000116 4 C 0.002420 -0.038996 0.391038 0.400320 -0.016148 0.001089 5 H -0.002546 -0.000044 -0.000001 -0.000035 -0.005137 -0.000034 6 H 0.001903 0.000042 -0.000035 0.004265 -0.018166 -0.001613 7 H 0.451168 -0.001633 -0.000044 0.000042 0.000679 -0.000007 8 H -0.001633 0.451171 -0.002546 0.001903 -0.000030 0.000001 9 H -0.000044 -0.002546 0.470318 -0.024171 0.000407 -0.000009 10 H 0.000042 0.001903 -0.024171 0.464868 -0.004675 0.000160 11 C 0.000679 -0.000030 0.000407 -0.004675 5.343619 0.392401 12 H -0.000007 0.000001 -0.000009 0.000160 0.392401 0.478602 13 H 0.000067 0.000006 -0.000011 0.000012 0.396625 -0.024578 14 C -0.000030 0.000679 -0.005130 -0.018147 0.439456 -0.049500 15 H 0.000006 0.000067 -0.000222 0.000590 -0.046149 0.002164 16 H 0.000001 -0.000006 -0.000034 -0.001611 -0.049500 -0.002414 13 14 15 16 1 C -0.010065 -0.016165 0.000841 0.001090 2 C -0.003436 -0.023498 0.000717 0.000116 3 C 0.000717 -0.028676 -0.003433 0.000491 4 C 0.000841 0.057176 -0.010055 -0.010769 5 H -0.000223 0.000408 -0.000011 -0.000009 6 H 0.000591 -0.004679 0.000012 0.000160 7 H 0.000067 -0.000030 0.000006 0.000001 8 H 0.000006 0.000679 0.000067 -0.000006 9 H -0.000011 -0.005130 -0.000222 -0.000034 10 H 0.000012 -0.018147 0.000590 -0.001611 11 C 0.396625 0.439456 -0.046149 -0.049500 12 H -0.024578 -0.049500 0.002164 -0.002414 13 H 0.461724 -0.046140 -0.002517 0.002163 14 C -0.046140 5.343511 0.396622 0.392405 15 H -0.002517 0.396622 0.461734 -0.024574 16 H 0.002163 0.392405 -0.024574 0.478587 Mulliken atomic charges: 1 1 C -0.418243 2 C -0.244202 3 C -0.244210 4 C -0.418227 5 H 0.213013 6 H 0.229836 7 H 0.219796 8 H 0.219797 9 H 0.213005 10 H 0.229818 11 C -0.438340 12 H 0.213911 13 H 0.224224 14 C -0.438292 15 H 0.224210 16 H 0.213905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024605 2 C -0.024407 3 C -0.024413 4 C 0.024597 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000205 12 H 0.000000 13 H 0.000000 14 C -0.000178 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8790 ZZ= -37.4488 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7096 ZZ= 1.1398 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5905 YYY= -0.0015 ZZZ= 0.4232 XYY= -1.5833 XXY= 0.0007 XXZ= -2.4925 XZZ= -1.1433 YZZ= -0.0005 YYZ= -1.1554 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1675 YYYY= -301.8644 ZZZZ= -99.5481 XXXY= -0.0113 XXXZ= -20.6185 YYYX= -0.0127 YYYZ= -0.0063 ZZZX= -4.3654 ZZZY= -0.0018 XXYY= -119.1873 XXZZ= -80.2016 YYZZ= -69.6685 XXYZ= -0.0035 YYXZ= -5.4944 ZZXY= -0.0010 N-N= 2.275548377269D+02 E-N=-9.934101448035D+02 KE= 2.311842191063D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.17187 15.87922 2 (A)--O -11.17140 15.87523 3 (A)--O -11.16236 15.87498 4 (A)--O -11.16212 15.87558 5 (A)--O -11.15595 15.87305 6 (A)--O -11.15554 15.87273 7 (A)--O -1.09752 1.43941 8 (A)--O -1.01490 1.49342 9 (A)--O -0.97893 1.50019 10 (A)--O -0.84876 1.36224 11 (A)--O -0.79317 1.26182 12 (A)--O -0.71238 1.27836 13 (A)--O -0.67579 0.92313 14 (A)--O -0.63967 0.94402 15 (A)--O -0.59519 1.21360 16 (A)--O -0.56719 1.23038 17 (A)--O -0.56498 1.11815 18 (A)--O -0.51451 1.12779 19 (A)--O -0.50039 1.20294 20 (A)--O -0.48109 1.14688 21 (A)--O -0.47758 0.91560 22 (A)--O -0.30292 1.05883 23 (A)--O -0.30087 1.12454 24 (A)--V 0.14241 1.27386 25 (A)--V 0.17295 1.27670 26 (A)--V 0.26625 0.93417 27 (A)--V 0.28092 0.86100 28 (A)--V 0.31646 0.84460 29 (A)--V 0.32852 1.30204 30 (A)--V 0.33399 1.00094 31 (A)--V 0.33554 1.25789 32 (A)--V 0.35652 1.02874 33 (A)--V 0.39610 1.21624 34 (A)--V 0.39624 0.98267 35 (A)--V 0.43800 1.02025 36 (A)--V 0.44671 1.15571 37 (A)--V 0.49574 1.44639 38 (A)--V 0.53395 1.33710 39 (A)--V 0.60227 1.71865 40 (A)--V 0.66368 1.44959 41 (A)--V 0.83946 1.91425 42 (A)--V 0.88185 1.91071 43 (A)--V 0.92840 2.08613 44 (A)--V 0.97468 2.26713 45 (A)--V 1.00369 2.56707 46 (A)--V 1.00718 2.23080 47 (A)--V 1.02726 2.70652 48 (A)--V 1.06613 2.59397 49 (A)--V 1.08579 2.44128 50 (A)--V 1.08639 2.72894 51 (A)--V 1.10664 2.79686 52 (A)--V 1.12708 2.58611 53 (A)--V 1.18703 2.93378 54 (A)--V 1.20796 2.94222 55 (A)--V 1.30190 3.14858 56 (A)--V 1.31991 3.45556 57 (A)--V 1.32447 3.41572 58 (A)--V 1.33317 3.35033 59 (A)--V 1.37294 3.08782 60 (A)--V 1.38083 3.13283 61 (A)--V 1.39956 3.17733 62 (A)--V 1.42613 3.32441 63 (A)--V 1.44079 3.02471 64 (A)--V 1.47232 3.02293 65 (A)--V 1.52607 2.69765 66 (A)--V 1.57274 2.74455 67 (A)--V 1.63115 2.59473 68 (A)--V 1.67554 3.11028 69 (A)--V 1.78622 2.91104 70 (A)--V 1.88040 3.29465 71 (A)--V 1.92907 3.23751 72 (A)--V 2.21316 3.28706 73 (A)--V 2.29889 3.41108 74 (A)--V 2.77295 3.76518 Total kinetic energy from orbitals= 2.311842191063D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005755 -0.000005265 -0.000011791 2 6 -0.000000158 -0.000003217 0.000018404 3 6 -0.000014905 0.000001488 0.000006747 4 6 0.000008635 0.000003927 -0.000009344 5 1 -0.000000180 0.000000135 0.000000585 6 1 0.000003022 -0.000005643 0.000000182 7 1 0.000000387 0.000002347 0.000000081 8 1 -0.000002287 -0.000001156 -0.000000172 9 1 0.000002138 0.000002694 -0.000001826 10 1 0.000000423 0.000000901 -0.000003293 11 6 0.000001028 -0.000000263 -0.000010698 12 1 0.000004501 0.000005743 0.000000028 13 1 0.000003595 -0.000000189 0.000004772 14 6 0.000001641 0.000004946 0.000016495 15 1 0.000000664 -0.000006099 -0.000008426 16 1 -0.000002749 -0.000000349 -0.000001745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018404 RMS 0.000005951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016207 RMS 0.000004004 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01919 0.02085 0.02129 0.02131 0.02210 Eigenvalues --- 0.02310 0.02328 0.02399 0.02423 0.02450 Eigenvalues --- 0.02487 0.02553 0.02633 0.02895 0.03697 Eigenvalues --- 0.03731 0.09255 0.14843 0.15151 0.15227 Eigenvalues --- 0.15774 0.15775 0.15829 0.15890 0.16000 Eigenvalues --- 0.16000 0.16394 0.20489 0.34168 0.35140 Eigenvalues --- 0.35220 0.35513 0.35797 0.36671 0.36671 Eigenvalues --- 0.36783 0.36970 0.37104 0.45481 0.48282 Eigenvalues --- 0.48423 0.492461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009681 RMS(Int)= 0.00000000 Iteration 2 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 2.58893 0.00001 0.00000 0.00003 0.00003 2.58896 R2 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R3 2.02348 0.00000 0.00000 0.00001 0.00001 2.02349 R4 4.17512 0.00000 0.00000 0.00008 0.00008 4.17520 R5 4.67421 0.00000 0.00000 0.00021 0.00021 4.67443 R6 4.69539 0.00000 0.00000 -0.00006 -0.00006 4.69534 R7 2.63513 0.00000 0.00000 -0.00001 -0.00001 2.63512 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 5.33674 0.00000 0.00000 -0.00003 -0.00003 5.33670 R10 2.58891 0.00002 0.00000 0.00003 0.00003 2.58895 R11 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R12 5.33699 0.00000 0.00000 0.00005 0.00005 5.33704 R13 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R14 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R15 4.17571 0.00000 0.00000 -0.00008 -0.00008 4.17563 R16 4.69579 0.00000 0.00000 -0.00003 -0.00003 4.69576 R17 4.67482 0.00000 0.00000 0.00010 0.00010 4.67492 R18 5.04871 0.00000 0.00000 0.00007 0.00007 5.04878 R19 4.50779 0.00001 0.00000 0.00017 0.00017 4.50795 R20 5.04942 -0.00001 0.00000 -0.00024 -0.00024 5.04919 R21 4.50825 0.00000 0.00000 -0.00005 -0.00005 4.50820 R22 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 R23 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R24 2.60004 0.00000 0.00000 0.00000 0.00000 2.60004 R25 2.02354 -0.00001 0.00000 -0.00003 -0.00003 2.02351 R26 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 A1 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A2 2.10878 0.00000 0.00000 -0.00002 -0.00002 2.10877 A3 2.00104 0.00000 0.00000 0.00001 0.00001 2.00105 A4 2.12008 0.00000 0.00000 -0.00004 -0.00004 2.12005 A5 2.07547 0.00000 0.00000 0.00002 0.00002 2.07549 A6 2.06427 0.00000 0.00000 0.00001 0.00001 2.06428 A7 2.12010 0.00000 0.00000 -0.00002 -0.00002 2.12008 A8 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A9 2.07545 0.00000 0.00000 0.00003 0.00003 2.07548 A10 2.09372 0.00000 0.00000 0.00001 0.00001 2.09374 A11 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A12 2.00107 0.00000 0.00000 0.00000 0.00000 2.00107 A13 2.01000 0.00001 0.00000 0.00002 0.00002 2.01002 A14 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09009 A15 2.09400 -0.00001 0.00000 -0.00006 -0.00006 2.09395 A16 2.09396 0.00000 0.00000 0.00002 0.00002 2.09398 A17 2.09015 0.00000 0.00000 -0.00002 -0.00002 2.09013 A18 2.01005 0.00000 0.00000 0.00001 0.00001 2.01005 D1 -2.99975 0.00000 0.00000 0.00005 0.00005 -2.99971 D2 -0.09271 0.00000 0.00000 0.00000 0.00000 -0.09271 D3 0.58222 0.00000 0.00000 0.00002 0.00002 0.58224 D4 -2.79392 0.00000 0.00000 -0.00003 -0.00003 -2.79395 D5 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D6 2.90843 0.00000 0.00000 0.00004 0.00004 2.90847 D7 -2.90857 0.00000 0.00000 0.00009 0.00009 -2.90848 D8 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D9 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D10 -0.58216 0.00000 0.00000 0.00005 0.00005 -0.58212 D11 0.09267 0.00000 0.00000 0.00000 0.00000 0.09268 D12 2.79398 0.00000 0.00000 0.00004 0.00004 2.79402 D13 2.67974 0.00000 0.00000 -0.00010 -0.00010 2.67964 D14 0.00000 0.00000 0.00000 -0.00012 -0.00012 -0.00012 D15 0.00012 0.00000 0.00000 0.00001 0.00001 0.00014 D16 -2.67961 0.00000 0.00000 -0.00001 -0.00001 -2.67962 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.056441D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2094 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4735 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4847 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R8 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R9 R(2,11) 2.8241 -DE/DX = 0.0 ! ! R10 R(3,4) 1.37 -DE/DX = 0.0 ! ! R11 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R12 R(3,14) 2.8242 -DE/DX = 0.0 ! ! R13 R(4,9) 1.0743 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0708 -DE/DX = 0.0 ! ! R15 R(4,14) 2.2097 -DE/DX = 0.0 ! ! R16 R(4,15) 2.4849 -DE/DX = 0.0 ! ! R17 R(4,16) 2.4738 -DE/DX = 0.0 ! ! R18 R(5,11) 2.6717 -DE/DX = 0.0 ! ! R19 R(6,11) 2.3854 -DE/DX = 0.0 ! ! R20 R(9,14) 2.672 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3857 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3759 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9615 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.6512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4719 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.9159 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.2738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.473 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.2739 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.9147 -DE/DX = 0.0 ! ! A10 A(3,4,9) 119.9614 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.8242 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.6531 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.1645 -DE/DX = 0.0 ! ! A14 A(12,11,14) 119.7539 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9776 -DE/DX = 0.0 ! ! A16 A(11,14,15) 119.9749 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.7566 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.1671 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -171.8732 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -5.3117 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 33.3586 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -160.08 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0038 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 166.6407 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -166.6486 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0041 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 171.8711 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -33.3555 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 5.3099 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 160.0832 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 153.5377 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) 0.0071 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -153.5304 -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 6 0 0.000000 0.000000 1.370003 3 6 0 1.189320 0.000000 2.098017 4 6 0 2.409395 -0.000077 1.474879 5 1 0 -0.921378 0.131572 -0.536520 6 1 0 0.768029 -0.505625 -0.548677 7 1 0 -0.914765 0.218578 1.889535 8 1 0 1.142747 0.218645 3.148976 9 1 0 3.306288 0.131529 2.051383 10 1 0 2.548662 -0.505721 0.541334 11 6 0 1.121210 1.851188 -0.444223 12 1 0 1.137180 1.612940 -1.491102 13 1 0 0.300925 2.463032 -0.128962 14 6 0 2.294747 1.851278 0.274012 15 1 0 2.387079 2.463128 1.147940 16 1 0 3.219770 1.613108 -0.216471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370003 0.000000 3 C 2.411671 1.394449 0.000000 4 C 2.824969 2.411676 1.369994 0.000000 5 H 1.074291 2.121574 3.378335 3.893213 0.000000 6 H 1.070781 2.127641 2.727294 2.654136 1.805620 7 H 2.110667 1.074470 2.125656 3.357050 2.427625 8 H 3.357041 2.125658 1.074471 2.110648 4.225053 9 H 3.893201 3.378331 2.121563 1.074288 4.956854 10 H 2.654143 2.727293 2.127634 1.070784 3.689050 11 C 2.209377 2.824080 3.145556 2.961344 2.671660 12 H 2.473487 3.475726 3.935235 3.607963 2.709860 13 H 2.484696 2.898961 3.437326 3.617299 2.663801 14 C 2.961111 3.145519 2.824215 2.209692 3.736016 15 H 3.617030 3.437216 2.899012 2.484907 4.383999 16 H 3.607755 3.935217 3.475874 2.473811 4.409817 6 7 8 9 10 6 H 0.000000 7 H 3.049778 0.000000 8 H 3.786504 2.412373 0.000000 9 H 3.689043 4.225052 2.427593 0.000000 10 H 2.087768 3.786500 3.049771 1.805640 0.000000 11 C 2.385418 3.501005 3.946738 3.736288 2.926425 12 H 2.347926 4.193260 4.845040 4.410081 3.257576 13 H 3.034349 3.254198 4.060888 4.384292 3.783532 14 C 2.926205 3.946719 3.501144 2.672040 2.385661 15 H 3.783295 4.060805 3.254260 2.664115 3.034492 16 H 3.257365 4.845034 4.193422 2.710300 2.348210 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.070799 1.810361 0.000000 14 C 1.375882 2.124240 2.124137 0.000000 15 H 2.124118 3.041317 2.445918 1.070810 0.000000 16 H 2.124266 2.441693 3.041329 1.073763 1.810394 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 0.427316 1.412578 0.494025 2 6 0 1.293482 0.697701 -0.290587 3 6 0 1.294054 -0.696748 -0.290622 4 6 0 0.428542 -1.412391 0.493997 5 1 0 0.355900 2.478498 0.380816 6 1 0 0.123071 1.043833 1.452166 7 1 0 1.828762 1.206901 -1.070763 8 1 0 1.829696 -1.205472 -1.070863 9 1 0 0.357985 -2.478356 0.380702 10 1 0 0.124015 -1.043935 1.452163 11 6 0 -1.529936 0.687437 -0.230322 12 1 0 -2.038007 1.220144 0.551382 13 1 0 -1.424389 1.222530 -1.151813 14 6 0 -1.529506 -0.688445 -0.230356 15 1 0 -1.423506 -1.223388 -1.151895 16 1 0 -2.037231 -1.221549 0.551297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454593 3.6241030 2.3545484 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63967 -0.59519 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39610 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49574 0.53395 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02726 1.06613 Alpha virt. eigenvalues -- 1.08579 1.08639 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32447 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42613 1.44079 Alpha virt. eigenvalues -- 1.47232 1.52607 1.57274 1.63115 1.67554 Alpha virt. eigenvalues -- 1.78622 1.88040 1.92907 2.21316 2.29889 Alpha virt. eigenvalues -- 2.77295 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.17187 -11.17140 -11.16236 -11.16212 -11.15595 1 1 C 1S 0.70150 0.69410 0.02783 0.02180 0.00376 2 2S 0.07380 0.06993 -0.00119 -0.00078 0.00191 3 2PX -0.00121 -0.00055 0.00036 0.00047 0.00025 4 2PY -0.00123 0.00014 0.00057 0.00053 -0.00002 5 2PZ -0.00010 -0.00031 0.00002 0.00017 -0.00002 6 3S -0.06636 -0.05372 0.01146 0.00708 -0.02202 7 3PX -0.00044 -0.00125 -0.00399 -0.00413 -0.00606 8 3PY 0.01065 0.00237 -0.00624 -0.00350 0.00971 9 3PZ 0.00401 0.00368 -0.00180 -0.00112 0.00413 10 2 C 1S 0.00390 -0.00631 -0.01122 -0.01572 -0.69521 11 2S -0.00139 -0.00323 -0.00143 -0.00207 -0.07270 12 2PX 0.00031 0.00085 0.00050 0.00067 0.00107 13 2PY -0.00119 -0.00012 -0.00021 -0.00021 0.00120 14 2PZ -0.00064 -0.00106 -0.00014 0.00001 -0.00056 15 3S 0.02244 0.01671 -0.00454 0.00030 0.08056 16 3PX -0.01110 -0.00634 0.00294 0.00076 -0.01233 17 3PY 0.00584 0.00428 0.00184 0.00067 -0.01688 18 3PZ 0.01034 0.00581 -0.00264 -0.00097 0.01045 19 3 C 1S -0.00396 -0.00627 0.01108 -0.01583 0.70112 20 2S 0.00136 -0.00324 0.00141 -0.00208 0.07328 21 2PX -0.00030 0.00085 -0.00050 0.00067 -0.00107 22 2PY -0.00119 0.00013 -0.00021 0.00022 0.00119 23 2PZ 0.00063 -0.00107 0.00014 0.00001 0.00056 24 3S -0.02226 0.01694 0.00454 0.00026 -0.08090 25 3PX 0.01103 -0.00645 -0.00294 0.00079 0.01238 26 3PY 0.00581 -0.00435 0.00184 -0.00069 -0.01682 27 3PZ -0.01028 0.00592 0.00263 -0.00099 -0.01047 28 4 C 1S -0.69431 0.70129 -0.02765 0.02207 -0.00370 29 2S -0.07307 0.07068 0.00118 -0.00079 -0.00193 30 2PX 0.00121 -0.00056 -0.00036 0.00048 -0.00025 31 2PY -0.00123 -0.00013 0.00057 -0.00053 -0.00003 32 2PZ 0.00010 -0.00031 -0.00002 0.00017 0.00003 33 3S 0.06580 -0.05440 -0.01139 0.00718 0.02215 34 3PX 0.00043 -0.00125 0.00396 -0.00417 0.00610 35 3PY 0.01063 -0.00248 -0.00621 0.00356 0.00977 36 3PZ -0.00397 0.00372 0.00179 -0.00113 -0.00417 37 5 H 1S -0.00033 -0.00045 -0.00026 -0.00045 0.00019 38 2S 0.00735 0.01014 0.00047 0.00049 -0.00113 39 6 H 1S 0.00094 -0.00029 -0.00180 -0.00127 0.00147 40 2S 0.01237 0.00851 -0.00062 -0.00086 0.00014 41 7 H 1S -0.00026 -0.00074 -0.00020 -0.00003 0.00105 42 2S 0.00171 0.00187 -0.00151 -0.00107 -0.00369 43 8 H 1S 0.00025 -0.00074 0.00020 -0.00003 -0.00106 44 2S -0.00169 0.00189 0.00151 -0.00108 0.00377 45 9 H 1S 0.00033 -0.00045 0.00025 -0.00045 -0.00019 46 2S -0.00725 0.01021 -0.00046 0.00049 0.00115 47 10 H 1S -0.00095 -0.00028 0.00179 -0.00129 -0.00148 48 2S -0.01228 0.00864 0.00061 -0.00087 -0.00014 49 11 C 1S -0.02918 -0.02283 0.70092 0.69423 -0.01123 50 2S -0.00754 -0.00517 0.07396 0.06814 -0.00068 51 2PX -0.00075 -0.00042 0.00081 0.00069 0.00077 52 2PY -0.00071 -0.00006 -0.00085 0.00137 0.00002 53 2PZ -0.00012 -0.00015 0.00042 0.00032 -0.00060 54 3S 0.01988 0.00959 -0.07482 -0.03786 0.00024 55 3PX 0.00860 0.00318 -0.00334 -0.00139 -0.00329 56 3PY -0.00055 0.00317 0.01448 -0.00610 0.00133 57 3PZ 0.00220 0.00124 -0.00192 -0.00063 0.00504 58 12 H 1S -0.00123 -0.00076 0.00078 -0.00100 -0.00057 59 2S -0.00171 -0.00222 0.00912 0.01060 -0.00331 60 13 H 1S -0.00178 -0.00104 0.00060 -0.00101 0.00110 61 2S -0.00123 -0.00118 0.00866 0.01049 0.00069 62 14 C 1S 0.02895 -0.02315 -0.69449 0.70067 0.01137 63 2S 0.00749 -0.00525 -0.07332 0.06881 0.00069 64 2PX 0.00075 -0.00043 -0.00080 0.00070 -0.00078 65 2PY -0.00071 0.00007 -0.00086 -0.00136 0.00001 66 2PZ 0.00012 -0.00016 -0.00042 0.00032 0.00061 67 3S -0.01977 0.00980 0.07447 -0.03854 -0.00025 68 3PX -0.00856 0.00327 0.00332 -0.00142 0.00330 69 3PY -0.00059 -0.00316 0.01454 0.00596 0.00134 70 3PZ -0.00219 0.00126 0.00192 -0.00064 -0.00505 71 15 H 1S 0.00177 -0.00106 -0.00061 -0.00101 -0.00111 72 2S 0.00122 -0.00120 -0.00856 0.01057 -0.00069 73 16 H 1S 0.00122 -0.00077 -0.00079 -0.00099 0.00057 74 2S 0.00169 -0.00223 -0.00902 0.01068 0.00333 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.15554 -1.09752 -1.01490 -0.97893 -0.84876 1 1 C 1S 0.00648 -0.09305 0.01549 -0.13605 -0.11012 2 2S -0.00191 0.10149 -0.01191 0.13823 0.10879 3 2PX -0.00113 0.03867 -0.03436 0.04628 -0.01349 4 2PY 0.00104 -0.04434 0.00986 -0.01305 0.03612 5 2PZ 0.00084 -0.03112 0.01076 -0.03029 0.04787 6 3S 0.01548 0.19511 -0.03790 0.35156 0.35138 7 3PX 0.00600 0.00133 -0.00170 0.00413 -0.00674 8 3PY -0.00615 -0.00188 0.00616 -0.00346 0.00296 9 3PZ -0.00478 -0.00226 0.00199 -0.00621 0.01670 10 2 C 1S 0.70057 -0.13078 0.05386 -0.08589 0.08051 11 2S 0.06782 0.14344 -0.05795 0.08960 -0.08272 12 2PX -0.00067 -0.04130 0.00116 -0.04777 -0.06612 13 2PY 0.00078 -0.03665 0.02208 0.09045 0.11991 14 2PZ -0.00005 0.02993 -0.00561 0.03859 0.08106 15 3S -0.03994 0.26259 -0.11825 0.21737 -0.24309 16 3PX 0.00442 -0.01370 -0.00052 -0.01632 -0.01568 17 3PY -0.00556 -0.00702 0.00311 0.00299 0.03713 18 3PZ -0.00245 0.00517 0.00022 0.00737 0.02802 19 3 C 1S 0.69465 -0.13077 0.05390 0.08588 0.08049 20 2S 0.06720 0.14344 -0.05799 -0.08959 -0.08270 21 2PX -0.00066 -0.04132 0.00120 0.04769 -0.06603 22 2PY -0.00079 0.03661 -0.02204 0.09050 -0.11999 23 2PZ -0.00005 0.02993 -0.00563 -0.03859 0.08106 24 3S -0.03926 0.26258 -0.11834 -0.21735 -0.24303 25 3PX 0.00431 -0.01370 -0.00051 0.01632 -0.01566 26 3PY 0.00571 0.00700 -0.00311 0.00301 -0.03715 27 3PZ -0.00237 0.00517 0.00022 -0.00737 0.02802 28 4 C 1S 0.00651 -0.09304 0.01556 0.13604 -0.11012 29 2S -0.00189 0.10148 -0.01198 -0.13824 0.10880 30 2PX -0.00112 0.03863 -0.03436 -0.04626 -0.01344 31 2PY -0.00104 0.04437 -0.00990 -0.01309 -0.03613 32 2PZ 0.00083 -0.03112 0.01078 0.03029 0.04786 33 3S 0.01530 0.19507 -0.03806 -0.35153 0.35138 34 3PX 0.00594 0.00133 -0.00170 -0.00414 -0.00672 35 3PY 0.00608 0.00187 -0.00616 -0.00346 -0.00296 36 3PZ -0.00474 -0.00226 0.00199 0.00621 0.01670 37 5 H 1S -0.00052 0.03706 -0.00380 0.07791 0.09274 38 2S 0.00175 -0.00608 0.00158 0.01482 0.03785 39 6 H 1S -0.00088 0.04647 0.00122 0.06818 0.09734 40 2S 0.00027 0.00355 0.00551 0.00053 0.03996 41 7 H 1S 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-0.038994 0.406087 -0.038914 0.002420 -0.002546 0.001903 8 H 0.002420 -0.038915 0.406085 -0.038996 -0.000044 0.000042 9 H 0.000194 0.003348 -0.046108 0.391038 -0.000001 -0.000035 10 H -0.000046 0.000359 -0.053652 0.400320 -0.000035 0.004265 11 C 0.057147 -0.028700 -0.023488 -0.016148 -0.005137 -0.018166 12 H -0.010781 0.000492 0.000116 0.001089 -0.000034 -0.001613 13 H -0.010065 -0.003436 0.000717 0.000841 -0.000223 0.000591 14 C -0.016165 -0.023498 -0.028676 0.057176 0.000408 -0.004679 15 H 0.000841 0.000717 -0.003433 -0.010055 -0.000011 0.000012 16 H 0.001090 0.000116 0.000491 -0.010769 -0.000009 0.000160 7 8 9 10 11 12 1 C -0.038994 0.002420 0.000194 -0.000046 0.057147 -0.010781 2 C 0.406087 -0.038915 0.003348 0.000359 -0.028700 0.000492 3 C -0.038914 0.406085 -0.046108 -0.053652 -0.023488 0.000116 4 C 0.002420 -0.038996 0.391038 0.400320 -0.016148 0.001089 5 H -0.002546 -0.000044 -0.000001 -0.000035 -0.005137 -0.000034 6 H 0.001903 0.000042 -0.000035 0.004265 -0.018166 -0.001613 7 H 0.451168 -0.001633 -0.000044 0.000042 0.000679 -0.000007 8 H -0.001633 0.451171 -0.002546 0.001903 -0.000030 0.000001 9 H -0.000044 -0.002546 0.470318 -0.024171 0.000407 -0.000009 10 H 0.000042 0.001903 -0.024171 0.464868 -0.004675 0.000160 11 C 0.000679 -0.000030 0.000407 -0.004675 5.343619 0.392401 12 H -0.000007 0.000001 -0.000009 0.000160 0.392401 0.478602 13 H 0.000067 0.000006 -0.000011 0.000012 0.396625 -0.024578 14 C -0.000030 0.000679 -0.005130 -0.018147 0.439456 -0.049500 15 H 0.000006 0.000067 -0.000222 0.000590 -0.046149 0.002164 16 H 0.000001 -0.000006 -0.000034 -0.001611 -0.049500 -0.002414 13 14 15 16 1 C -0.010065 -0.016165 0.000841 0.001090 2 C -0.003436 -0.023498 0.000717 0.000116 3 C 0.000717 -0.028676 -0.003433 0.000491 4 C 0.000841 0.057176 -0.010055 -0.010769 5 H -0.000223 0.000408 -0.000011 -0.000009 6 H 0.000591 -0.004679 0.000012 0.000160 7 H 0.000067 -0.000030 0.000006 0.000001 8 H 0.000006 0.000679 0.000067 -0.000006 9 H -0.000011 -0.005130 -0.000222 -0.000034 10 H 0.000012 -0.018147 0.000590 -0.001611 11 C 0.396625 0.439456 -0.046149 -0.049500 12 H -0.024578 -0.049500 0.002164 -0.002414 13 H 0.461724 -0.046140 -0.002517 0.002163 14 C -0.046140 5.343511 0.396622 0.392405 15 H -0.002517 0.396622 0.461734 -0.024574 16 H 0.002163 0.392405 -0.024574 0.478587 Mulliken atomic charges: 1 1 C -0.418243 2 C -0.244202 3 C -0.244210 4 C -0.418227 5 H 0.213013 6 H 0.229836 7 H 0.219796 8 H 0.219797 9 H 0.213005 10 H 0.229818 11 C -0.438340 12 H 0.213911 13 H 0.224224 14 C -0.438292 15 H 0.224210 16 H 0.213905 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024605 2 C -0.024407 3 C -0.024413 4 C 0.024597 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.000205 12 H 0.000000 13 H 0.000000 14 C -0.000178 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.2386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5720 Y= 0.0000 Z= 0.0645 Tot= 0.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4380 YY= -35.8790 ZZ= -37.4488 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8494 YY= 2.7096 ZZ= 1.1398 XY= -0.0027 XZ= -3.1314 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5905 YYY= -0.0015 ZZZ= 0.4232 XYY= -1.5833 XXY= 0.0007 XXZ= -2.4925 XZZ= -1.1433 YZZ= -0.0005 YYZ= -1.1554 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1675 YYYY= -301.8644 ZZZZ= -99.5481 XXXY= -0.0113 XXXZ= -20.6185 YYYX= -0.0127 YYYZ= -0.0063 ZZZX= -4.3654 ZZZY= -0.0018 XXYY= -119.1873 XXZZ= -80.2016 YYZZ= -69.6685 XXYZ= -0.0035 YYXZ= -5.4944 ZZXY= -0.0010 N-N= 2.275548377269D+02 E-N=-9.934101448035D+02 KE= 2.311842191063D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -11.17187 15.87922 2 (A)--O -11.17140 15.87523 3 (A)--O -11.16236 15.87498 4 (A)--O -11.16212 15.87558 5 (A)--O -11.15595 15.87305 6 (A)--O -11.15554 15.87273 7 (A)--O -1.09752 1.43941 8 (A)--O -1.01490 1.49342 9 (A)--O -0.97893 1.50019 10 (A)--O -0.84876 1.36224 11 (A)--O -0.79317 1.26182 12 (A)--O -0.71238 1.27836 13 (A)--O -0.67579 0.92313 14 (A)--O -0.63967 0.94402 15 (A)--O -0.59519 1.21360 16 (A)--O -0.56719 1.23038 17 (A)--O -0.56498 1.11815 18 (A)--O -0.51451 1.12779 19 (A)--O -0.50039 1.20294 20 (A)--O -0.48109 1.14688 21 (A)--O -0.47758 0.91560 22 (A)--O -0.30292 1.05883 23 (A)--O -0.30087 1.12454 24 (A)--V 0.14241 1.27386 25 (A)--V 0.17295 1.27670 26 (A)--V 0.26625 0.93417 27 (A)--V 0.28092 0.86100 28 (A)--V 0.31646 0.84460 29 (A)--V 0.32852 1.30204 30 (A)--V 0.33399 1.00094 31 (A)--V 0.33554 1.25789 32 (A)--V 0.35652 1.02874 33 (A)--V 0.39610 1.21624 34 (A)--V 0.39624 0.98267 35 (A)--V 0.43800 1.02025 36 (A)--V 0.44671 1.15571 37 (A)--V 0.49574 1.44639 38 (A)--V 0.53395 1.33710 39 (A)--V 0.60227 1.71865 40 (A)--V 0.66368 1.44959 41 (A)--V 0.83946 1.91425 42 (A)--V 0.88185 1.91071 43 (A)--V 0.92840 2.08613 44 (A)--V 0.97468 2.26713 45 (A)--V 1.00369 2.56707 46 (A)--V 1.00718 2.23080 47 (A)--V 1.02726 2.70652 48 (A)--V 1.06613 2.59397 49 (A)--V 1.08579 2.44128 50 (A)--V 1.08639 2.72894 51 (A)--V 1.10664 2.79686 52 (A)--V 1.12708 2.58611 53 (A)--V 1.18703 2.93378 54 (A)--V 1.20796 2.94222 55 (A)--V 1.30190 3.14858 56 (A)--V 1.31991 3.45556 57 (A)--V 1.32447 3.41572 58 (A)--V 1.33317 3.35033 59 (A)--V 1.37294 3.08782 60 (A)--V 1.38083 3.13283 61 (A)--V 1.39956 3.17733 62 (A)--V 1.42613 3.32441 63 (A)--V 1.44079 3.02471 64 (A)--V 1.47232 3.02293 65 (A)--V 1.52607 2.69765 66 (A)--V 1.57274 2.74455 67 (A)--V 1.63115 2.59473 68 (A)--V 1.67554 3.11028 69 (A)--V 1.78622 2.91104 70 (A)--V 1.88040 3.29465 71 (A)--V 1.92907 3.23751 72 (A)--V 2.21316 3.28706 73 (A)--V 2.29889 3.41108 74 (A)--V 2.77295 3.76518 Total kinetic energy from orbitals= 2.311842191063D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 C,11,B13,1,A12,2,D11,0 H,14,B14,11,A13,1,D12,0 H,14,B15,11,A14,1,D13,0 Variables: B1=1.37000264 B2=1.39444912 B3=1.36999365 B4=1.07429145 B5=1.07078106 B6=1.0744696 B7=1.07447128 B8=1.07428827 B9=1.07078411 B10=2.20937658 B11=1.07376579 B12=1.07079893 B13=1.37588207 B14=1.07081014 B15=1.07376255 A1=121.47190576 A2=121.47297145 A3=119.9615019 A4=120.82435964 A5=118.91586847 A6=118.27386889 A7=119.96139283 A8=120.82424737 A9=101.59911339 A10=91.01225322 A11=91.76528415 A12=109.14389354 A13=119.97491136 A14=119.75663261 D1=-0.00377096 D2=-171.87318054 D3=33.35855121 D4=166.56144746 D5=166.64069114 D6=171.87113678 D7=-33.35554074 D8=-58.79793929 D9=172.66394979 D10=-72.12005995 D11=50.55414465 D12=-103.75458589 D13=102.70790506 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Feb-2009|0||# opt hf/3-21g geom=connectivity pop=full||TS MO||0,1|C,0.,0.,0.|C,0.,0.,1.37000264| C,1.1893204423,0.,2.0980172235|C,2.4093947808,-0.0000769023,1.47487903 36|H,-0.9213776837,0.131571514,-0.5365204751|H,0.7680292928,-0.5056252 181,-0.5486767926|H,-0.9147645739,0.2185782161,1.8895353715|H,1.142747 0526,0.2186445697,3.148975835|H,3.3062884197,0.1315287758,2.051383182| H,2.5486622296,-0.5057209866,0.5413335083|C,1.1212104155,1.8511881815, -0.4442233595|H,1.1371802884,1.6129395094,-1.4911022948|H,0.3009251128 ,2.4630317959,-0.1289619406|C,2.2947472568,1.8512780117,0.2740124963|H ,2.3870787945,2.4631276885,1.1479399625|H,3.2197700823,1.6131083846,-0 .2164709537||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6032086|RMSD=7 .086e-009|RMSF=5.951e-006|Thermal=0.|Dipole=-0.2250361,-0.0000165,0.02 5385|PG=C01 [X(C6H10)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 10:33:41 2009.