Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70451/Gau-12921.inp -scrdir=/home/scan-user-1/run/70451/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12922. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3711526.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- react_anti ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.77321 -2.36723 0.00352 C 0.58177 -2.34349 -0.00168 H -1.29138 -3.30337 -0.00331 H 1.13293 -3.26062 -0.00077 H 1.10044 -1.40762 -0.0067 C -1.5667 -1.04752 -0.01482 C -3.07388 -1.36209 0.01752 H -1.31715 -0.48435 -0.88973 H -1.3442 -0.4884 0.86993 H -3.29638 -1.92121 -0.86723 H -3.32343 -1.92526 0.89243 C -3.86738 -0.04238 -0.00082 C -5.22236 -0.06612 0.00438 H -3.34921 0.89376 0.00601 H -5.77352 0.85101 0.00348 H -5.74103 -1.00199 0.0094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9666 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0075 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0097 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.2067 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9136 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.3177 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.6669 estimate D2E/DX2 ! ! A11 A(7,6,9) 107.0307 estimate D2E/DX2 ! ! A12 A(8,6,9) 110.6454 estimate D2E/DX2 ! ! A13 A(6,7,10) 107.0307 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.6669 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.2067 estimate D2E/DX2 ! ! A16 A(10,7,11) 110.6454 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.3177 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9136 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.7318 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.2682 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.2682 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.7318 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.136 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 59.2828 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -62.3429 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 2.3281 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -119.2531 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 119.1212 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -61.7654 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.8759 estimate D2E/DX2 ! ! D13 D(1,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.3587 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.8759 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -59.3587 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 61.7654 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 179.136 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -2.3281 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 62.3429 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -119.1212 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -59.2828 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 119.2531 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.2682 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.2682 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773208 -2.367229 0.003520 2 6 0 0.581774 -2.343488 -0.001681 3 1 0 -1.291377 -3.303366 -0.003306 4 1 0 1.132932 -3.260616 -0.000773 5 1 0 1.100443 -1.407616 -0.006695 6 6 0 -1.566701 -1.047519 -0.014817 7 6 0 -3.073884 -1.362089 0.017519 8 1 0 -1.317150 -0.484351 -0.889726 9 1 0 -1.344204 -0.488400 0.869932 10 1 0 -3.296380 -1.921209 -0.867230 11 1 0 -3.323434 -1.925257 0.892429 12 6 0 -3.867376 -0.042380 -0.000817 13 6 0 -5.222358 -0.066120 0.004383 14 1 0 -3.349207 0.893758 0.006008 15 1 0 -5.773517 0.851007 0.003475 16 1 0 -5.741028 -1.001993 0.009397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.104772 0.000000 4 H 2.105120 1.070000 2.424688 0.000000 5 H 2.105120 1.070000 3.051997 1.853294 0.000000 6 C 1.540000 2.509114 2.272616 3.490847 2.691355 7 C 2.510699 3.785148 2.635587 4.615413 4.174645 8 H 2.153831 2.801951 2.955208 3.807990 2.734396 9 H 2.146324 2.812553 2.947774 3.818313 2.754947 10 H 2.706203 3.995944 2.583943 4.707820 4.509584 11 H 2.736631 4.028027 2.613576 4.737108 4.543904 12 C 3.870247 5.008995 4.155696 5.946438 5.152003 13 C 5.008995 6.234933 5.092389 7.112984 6.463555 14 H 4.155696 5.092389 4.674463 6.111337 5.009578 15 H 5.946438 7.112984 6.111337 8.037692 7.235524 16 H 5.152003 6.463555 5.009578 7.235524 6.853503 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.163246 0.000000 9 H 1.070000 2.117010 1.759871 0.000000 10 H 2.117010 1.070000 2.445898 2.980212 0.000000 11 H 2.163246 1.070000 3.045893 2.445898 1.759871 12 C 2.510699 1.540000 2.736631 2.706203 2.146324 13 C 3.785148 2.509114 4.028027 3.995944 2.812553 14 H 2.635587 2.272616 2.613576 2.583943 2.947774 15 H 4.615413 3.490847 4.737108 4.707820 3.818313 16 H 4.174645 2.691355 4.543904 4.509584 2.754947 11 12 13 14 15 11 H 0.000000 12 C 2.153831 0.000000 13 C 2.801951 1.355200 0.000000 14 H 2.955208 1.070000 2.104772 0.000000 15 H 3.807990 2.105120 1.070000 2.424688 0.000000 16 H 2.734396 2.105120 1.070000 3.051997 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.547084 -1.162424 0.002168 2 6 0 2.902066 -1.138684 -0.003032 3 1 0 1.028915 -2.098562 -0.004657 4 1 0 3.453225 -2.055812 -0.002124 5 1 0 3.420735 -0.202811 -0.008046 6 6 0 0.753591 0.157285 -0.016168 7 6 0 -0.753591 -0.157285 0.016168 8 1 0 1.003142 0.720453 -0.891078 9 1 0 0.976088 0.716404 0.868581 10 1 0 -0.976088 -0.716404 -0.868581 11 1 0 -1.003142 -0.720453 0.891078 12 6 0 -1.547084 1.162424 -0.002168 13 6 0 -2.902066 1.138684 0.003032 14 1 0 -1.028915 2.098562 0.004657 15 1 0 -3.453225 2.055812 0.002124 16 1 0 -3.420735 0.202811 0.008046 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9104407 1.2909626 1.2307965 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 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 210.6883774878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.676429609 A.U. after 11 cycles Convg = 0.5101D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17702 -11.17699 -11.16534 -11.16516 -11.15949 Alpha occ. eigenvalues -- -11.15946 -1.09419 -1.04140 -0.97258 -0.85385 Alpha occ. eigenvalues -- -0.77452 -0.75022 -0.63998 -0.63753 -0.61809 Alpha occ. eigenvalues -- -0.58746 -0.55873 -0.52432 -0.50130 -0.48563 Alpha occ. eigenvalues -- -0.45639 -0.35358 -0.35178 Alpha virt. eigenvalues -- 0.16372 0.19029 0.28268 0.29421 0.30604 Alpha virt. eigenvalues -- 0.31524 0.32415 0.34215 0.36269 0.37212 Alpha virt. eigenvalues -- 0.39469 0.42014 0.45067 0.46584 0.50904 Alpha virt. eigenvalues -- 0.57545 0.57795 0.88737 0.89987 0.94801 Alpha virt. eigenvalues -- 0.95723 0.99922 1.00233 1.03534 1.05061 Alpha virt. eigenvalues -- 1.06934 1.09106 1.09791 1.10172 1.15037 Alpha virt. eigenvalues -- 1.19906 1.22053 1.29132 1.33251 1.34016 Alpha virt. eigenvalues -- 1.37888 1.39243 1.41417 1.42005 1.43730 Alpha virt. eigenvalues -- 1.43847 1.46600 1.59178 1.64668 1.66282 Alpha virt. eigenvalues -- 1.74327 1.76125 2.01837 2.05655 2.15627 Alpha virt. eigenvalues -- 2.64094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284202 0.540356 0.400091 -0.050414 -0.054574 0.272994 2 C 0.540356 5.217524 -0.039589 0.393960 0.400574 -0.087989 3 H 0.400091 -0.039589 0.446529 -0.001351 0.001984 -0.033127 4 H -0.050414 0.393960 -0.001351 0.464172 -0.019007 0.002557 5 H -0.054574 0.400574 0.001984 -0.019007 0.463339 -0.001140 6 C 0.272994 -0.087989 -0.033127 0.002557 -0.001140 5.451328 7 C -0.076979 0.003533 -0.003382 -0.000070 0.000005 0.240177 8 H -0.043720 -0.001790 0.001541 -0.000017 0.000755 0.390075 9 H -0.045240 -0.001894 0.001692 -0.000012 0.000737 0.386296 10 H -0.000912 0.000060 0.001252 0.000000 0.000002 -0.049928 11 H -0.000548 0.000056 0.001020 0.000000 0.000002 -0.041735 12 C 0.004683 -0.000076 0.000067 0.000000 0.000001 -0.076979 13 C -0.000076 0.000000 -0.000001 0.000000 0.000000 0.003533 14 H 0.000067 -0.000001 0.000002 0.000000 0.000000 -0.003382 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000005 7 8 9 10 11 12 1 C -0.076979 -0.043720 -0.045240 -0.000912 -0.000548 0.004683 2 C 0.003533 -0.001790 -0.001894 0.000060 0.000056 -0.000076 3 H -0.003382 0.001541 0.001692 0.001252 0.001020 0.000067 4 H -0.000070 -0.000017 -0.000012 0.000000 0.000000 0.000000 5 H 0.000005 0.000755 0.000737 0.000002 0.000002 0.000001 6 C 0.240177 0.390075 0.386296 -0.049928 -0.041735 -0.076979 7 C 5.451328 -0.041735 -0.049928 0.386296 0.390075 0.272994 8 H -0.041735 0.482346 -0.022205 -0.001929 0.002833 -0.000548 9 H -0.049928 -0.022205 0.495143 0.003766 -0.001929 -0.000912 10 H 0.386296 -0.001929 0.003766 0.495143 -0.022205 -0.045240 11 H 0.390075 0.002833 -0.001929 -0.022205 0.482346 -0.043720 12 C 0.272994 -0.000548 -0.000912 -0.045240 -0.043720 5.284202 13 C -0.087989 0.000056 0.000060 -0.001894 -0.001790 0.540356 14 H -0.033127 0.001020 0.001252 0.001692 0.001541 0.400091 15 H 0.002557 0.000000 0.000000 -0.000012 -0.000017 -0.050414 16 H -0.001140 0.000002 0.000002 0.000737 0.000755 -0.054574 13 14 15 16 1 C -0.000076 0.000067 0.000000 0.000001 2 C 0.000000 -0.000001 0.000000 0.000000 3 H -0.000001 0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.003533 -0.003382 -0.000070 0.000005 7 C -0.087989 -0.033127 0.002557 -0.001140 8 H 0.000056 0.001020 0.000000 0.000002 9 H 0.000060 0.001252 0.000000 0.000002 10 H -0.001894 0.001692 -0.000012 0.000737 11 H -0.001790 0.001541 -0.000017 0.000755 12 C 0.540356 0.400091 -0.050414 -0.054574 13 C 5.217524 -0.039589 0.393960 0.400574 14 H -0.039589 0.446529 -0.001351 0.001984 15 H 0.393960 -0.001351 0.464172 -0.019007 16 H 0.400574 0.001984 -0.019007 0.463339 Mulliken atomic charges: 1 1 C -0.229930 2 C -0.424723 3 H 0.223273 4 H 0.210182 5 H 0.207322 6 C -0.452615 7 C -0.452615 8 H 0.233316 9 H 0.233174 10 H 0.233174 11 H 0.233316 12 C -0.229930 13 C -0.424723 14 H 0.223273 15 H 0.210182 16 H 0.207322 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006657 2 C -0.007218 6 C 0.013875 7 C 0.013875 12 C -0.006657 13 C -0.007218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 960.4763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7276 YY= -36.5555 ZZ= -42.3665 XY= 1.1953 XZ= -0.1657 YZ= -0.0303 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4889 YY= 2.6611 ZZ= -3.1500 XY= 1.1953 XZ= -0.1657 YZ= -0.0303 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -944.4629 YYYY= -266.4867 ZZZZ= -56.4242 XXXY= 186.4116 XXXZ= 0.1035 YYYX= 177.5309 YYYZ= 0.1049 ZZZX= 0.7446 ZZZY= -0.0294 XXYY= -196.3934 XXZZ= -199.3377 YYZZ= -63.9080 XXYZ= -0.1207 YYXZ= 0.1521 ZZXY= 78.4882 N-N= 2.106883774878D+02 E-N=-9.594597507482D+02 KE= 2.311401596031D+02 Symmetry AG KE= 1.171513386714D+02 Symmetry AU KE= 1.139888209317D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058146704 0.023294945 -0.003301088 2 6 -0.053982029 -0.009808493 0.000716670 3 1 -0.004373874 -0.000675750 0.000768896 4 1 0.005764960 0.001001521 0.000144656 5 1 0.005323032 -0.000122025 0.000041370 6 6 -0.008689659 -0.038160171 0.011385698 7 6 0.008689659 0.038160171 -0.011385698 8 1 0.001244648 0.006116939 -0.006494580 9 1 0.007798621 0.008137323 0.005727045 10 1 -0.007798621 -0.008137323 -0.005727045 11 1 -0.001244648 -0.006116939 0.006494580 12 6 -0.058146704 -0.023294945 0.003301088 13 6 0.053982029 0.009808493 -0.000716670 14 1 0.004373874 0.000675750 -0.000768896 15 1 -0.005764960 -0.001001521 -0.000144656 16 1 -0.005323032 0.000122025 -0.000041370 ------------------------------------------------------------------- Cartesian Forces: Max 0.058146704 RMS 0.019289981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043047022 RMS 0.009261967 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04405 Eigenvalues --- 0.04405 0.05516 0.05516 0.08554 0.08554 Eigenvalues --- 0.12322 0.12322 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.22027 0.22027 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.66602308D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03978686 RMS(Int)= 0.00102744 Iteration 2 RMS(Cart)= 0.00165746 RMS(Int)= 0.00064346 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00064346 ClnCor: largest displacement from symmetrization is 2.41D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R2 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R3 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R4 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R5 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 R6 2.91018 0.00872 0.00000 0.02888 0.02888 2.93906 R7 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R8 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R9 2.02201 0.01061 0.00000 0.02728 0.02728 2.04928 R10 2.02201 0.00882 0.00000 0.02268 0.02268 2.04468 R11 2.91018 -0.00615 0.00000 -0.02036 -0.02036 2.88982 R12 2.56096 -0.04305 0.00000 -0.07743 -0.07743 2.48353 R13 2.02201 0.00270 0.00000 0.00695 0.00695 2.02896 R14 2.02201 0.00211 0.00000 0.00543 0.00543 2.02743 R15 2.02201 0.00247 0.00000 0.00636 0.00636 2.02837 A1 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A2 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A3 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A4 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A5 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A6 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 A7 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A8 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A9 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A10 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A11 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A12 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A13 1.86804 0.00197 0.00000 0.03911 0.03835 1.90639 A14 1.93150 -0.00607 0.00000 -0.03524 -0.03457 1.89693 A15 1.90602 0.01339 0.00000 0.06596 0.06519 1.97120 A16 1.93113 -0.00051 0.00000 -0.03405 -0.03410 1.89703 A17 1.90795 -0.00524 0.00000 -0.01443 -0.01711 1.89085 A18 1.91835 -0.00322 0.00000 -0.01854 -0.01812 1.90023 A19 2.09453 0.01534 0.00000 0.06490 0.06482 2.15935 A20 2.09456 -0.01119 0.00000 -0.05221 -0.05229 2.04228 A21 2.09381 -0.00413 0.00000 -0.01218 -0.01226 2.08156 A22 2.09440 0.00418 0.00000 0.02365 0.02364 2.11804 A23 2.09440 0.00268 0.00000 0.01516 0.01516 2.10955 A24 2.09440 -0.00686 0.00000 -0.03881 -0.03881 2.05559 D1 -0.01277 0.00015 0.00000 0.00771 0.00786 -0.00491 D2 3.12882 0.00035 0.00000 0.01236 0.01251 3.14133 D3 -3.12882 -0.00045 0.00000 -0.01454 -0.01470 3.13966 D4 0.01277 -0.00025 0.00000 -0.00990 -0.01005 0.00272 D5 -3.12651 -0.00232 0.00000 -0.01852 -0.01847 3.13821 D6 1.03468 -0.00133 0.00000 -0.00539 -0.00524 1.02944 D7 -1.08809 0.00470 0.00000 0.05782 0.05730 -1.03079 D8 0.04063 -0.00302 0.00000 -0.04137 -0.04110 -0.00047 D9 -2.08136 -0.00204 0.00000 -0.02824 -0.02787 -2.10923 D10 2.07906 0.00399 0.00000 0.03497 0.03466 2.11372 D11 -1.07801 0.00205 0.00000 0.04005 0.04176 -1.03625 D12 1.02758 -0.00086 0.00000 0.00248 0.00337 1.03095 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.03600 0.00291 0.00000 0.03758 0.03839 1.07439 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02758 0.00086 0.00000 -0.00248 -0.00337 -1.03095 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.03600 -0.00291 0.00000 -0.03758 -0.03839 -1.07439 D19 1.07801 -0.00205 0.00000 -0.04005 -0.04176 1.03625 D20 3.12651 0.00232 0.00000 0.01852 0.01847 -3.13821 D21 -0.04063 0.00302 0.00000 0.04137 0.04110 0.00047 D22 1.08809 -0.00470 0.00000 -0.05782 -0.05730 1.03079 D23 -2.07906 -0.00399 0.00000 -0.03497 -0.03466 -2.11372 D24 -1.03468 0.00133 0.00000 0.00539 0.00524 -1.02944 D25 2.08136 0.00204 0.00000 0.02824 0.02787 2.10923 D26 3.12882 0.00045 0.00000 0.01454 0.01470 -3.13966 D27 -0.01277 0.00025 0.00000 0.00990 0.01005 -0.00272 D28 0.01277 -0.00015 0.00000 -0.00771 -0.00786 0.00491 D29 -3.12882 -0.00035 0.00000 -0.01236 -0.01251 -3.14133 Item Value Threshold Converged? Maximum Force 0.043047 0.000450 NO RMS Force 0.009262 0.000300 NO Maximum Displacement 0.105595 0.001800 NO RMS Displacement 0.038830 0.001200 NO Predicted change in Energy=-8.977540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717330 -2.345349 0.001674 2 6 0 0.596837 -2.356860 -0.003349 3 1 0 -1.250365 -3.277365 0.004270 4 1 0 1.147059 -3.277893 -0.000411 5 1 0 1.155587 -1.440398 -0.006272 6 6 0 -1.555131 -1.066046 0.000332 7 6 0 -3.085453 -1.343563 0.002370 8 1 0 -1.308942 -0.487322 -0.880119 9 1 0 -1.295907 -0.487529 0.880172 10 1 0 -3.344677 -1.922079 -0.877469 11 1 0 -3.331643 -1.922286 0.882821 12 6 0 -3.923255 -0.064259 0.001028 13 6 0 -5.237421 -0.052749 0.006051 14 1 0 -3.390220 0.867757 -0.001568 15 1 0 -5.787643 0.868285 0.003113 16 1 0 -5.796172 -0.969210 0.008974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314227 0.000000 3 H 1.073679 2.063866 0.000000 4 H 2.084607 1.072872 2.397428 0.000000 5 H 2.080100 1.073365 3.027072 1.837524 0.000000 6 C 1.529225 2.509419 2.232226 3.492005 2.736453 7 C 2.571300 3.819171 2.665923 4.653579 4.242154 8 H 2.140053 2.809962 2.927442 3.820093 2.783139 9 H 2.134948 2.803121 2.924460 3.811777 2.775530 10 H 2.802678 4.060622 2.645828 4.773170 4.609054 11 H 2.791063 4.050569 2.634352 4.761989 4.599776 12 C 3.934632 5.068261 4.179521 6.002960 5.261981 13 C 5.068261 6.272765 5.127843 7.152845 6.541887 14 H 4.179521 5.127843 4.664874 6.145999 5.098231 15 H 6.002960 7.152845 6.145999 8.079659 7.317004 16 H 5.261981 6.541887 5.098231 7.317004 6.967726 6 7 8 9 10 6 C 0.000000 7 C 1.555283 0.000000 8 H 1.082000 2.160539 0.000000 9 H 1.084434 2.169286 1.760339 0.000000 10 H 2.169286 1.084434 2.490533 3.056910 0.000000 11 H 2.160539 1.082000 3.042762 2.490533 1.760339 12 C 2.571300 1.529225 2.791063 2.802678 2.134948 13 C 3.819171 2.509419 4.050569 4.060622 2.803121 14 H 2.665923 2.232226 2.634352 2.645828 2.924460 15 H 4.653579 3.492005 4.761989 4.773170 3.811777 16 H 4.242154 2.736453 4.599776 4.609054 2.775530 11 12 13 14 15 11 H 0.000000 12 C 2.140053 0.000000 13 C 2.809962 1.314227 0.000000 14 H 2.927442 1.073679 2.063866 0.000000 15 H 3.820093 2.084607 1.072872 2.397428 0.000000 16 H 2.783139 2.080100 1.073365 3.027072 1.837524 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602963 -1.140545 0.000323 2 6 0 2.917129 -1.152056 -0.004700 3 1 0 1.069927 -2.072561 0.002919 4 1 0 3.467351 -2.073089 -0.001762 5 1 0 3.475879 -0.235594 -0.007623 6 6 0 0.765161 0.138759 -0.001019 7 6 0 -0.765161 -0.138759 0.001019 8 1 0 1.011351 0.717482 -0.881470 9 1 0 1.024385 0.717275 0.878821 10 1 0 -1.024385 -0.717275 -0.878821 11 1 0 -1.011351 -0.717482 0.881470 12 6 0 -1.602963 1.140545 -0.000323 13 6 0 -2.917129 1.152056 0.004700 14 1 0 -1.069927 2.072561 -0.002919 15 1 0 -3.467351 2.073089 0.001762 16 1 0 -3.475879 0.235594 0.007623 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9957550 1.2626905 1.2088548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 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 210.5563116584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.684742779 A.U. after 11 cycles Convg = 0.1376D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004396816 0.003758769 -0.000918515 2 6 -0.001312683 -0.000271623 0.000470340 3 1 -0.002392343 -0.000891939 0.000142703 4 1 0.001803511 0.001120922 -0.000152480 5 1 0.003379992 -0.000511740 -0.000113369 6 6 -0.004514372 -0.007462518 0.000581579 7 6 0.004514372 0.007462518 -0.000581579 8 1 0.000884273 0.002879563 -0.000535135 9 1 -0.001106185 0.002514859 -0.000792264 10 1 0.001106185 -0.002514859 0.000792264 11 1 -0.000884273 -0.002879563 0.000535135 12 6 0.004396816 -0.003758769 0.000918515 13 6 0.001312683 0.000271623 -0.000470340 14 1 0.002392343 0.000891939 -0.000142703 15 1 -0.001803511 -0.001120922 0.000152480 16 1 -0.003379992 0.000511740 0.000113369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007462518 RMS 0.002525172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007327291 RMS 0.002007202 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.31D-03 DEPred=-8.98D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.2013D-01 Trust test= 9.26D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01244 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03972 Eigenvalues --- 0.04061 0.05270 0.05320 0.09226 0.09355 Eigenvalues --- 0.12770 0.12992 0.14832 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21050 0.22000 Eigenvalues --- 0.22031 0.23737 0.28100 0.28519 0.29633 Eigenvalues --- 0.36531 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434 Eigenvalues --- 0.53930 0.58586 RFO step: Lambda=-1.22380637D-03 EMin= 2.36824043D-03 Quartic linear search produced a step of -0.01188. Iteration 1 RMS(Cart)= 0.02101521 RMS(Int)= 0.00019252 Iteration 2 RMS(Cart)= 0.00020591 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002439 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R2 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R3 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R4 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R5 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 R6 2.93906 -0.00733 -0.00034 -0.02299 -0.02333 2.91573 R7 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R8 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R9 2.04928 0.00043 -0.00032 0.00330 0.00297 2.05226 R10 2.04468 0.00218 -0.00027 0.00754 0.00728 2.05196 R11 2.88982 -0.00428 0.00024 -0.01637 -0.01613 2.87369 R12 2.48353 0.00387 0.00092 0.00098 0.00190 2.48542 R13 2.02896 0.00196 -0.00008 0.00574 0.00566 2.03461 R14 2.02743 -0.00004 -0.00006 0.00033 0.00026 2.02770 R15 2.02837 0.00132 -0.00008 0.00400 0.00392 2.03229 A1 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A2 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A3 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A4 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A5 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A6 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 A7 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A8 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A9 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A10 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A11 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A12 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A13 1.90639 -0.00017 -0.00046 -0.00397 -0.00439 1.90201 A14 1.89693 0.00154 0.00041 0.00377 0.00419 1.90113 A15 1.97120 -0.00399 -0.00077 -0.00959 -0.01032 1.96089 A16 1.89703 -0.00164 0.00041 -0.02040 -0.02007 1.87696 A17 1.89085 0.00286 0.00020 0.01994 0.02016 1.91101 A18 1.90023 0.00143 0.00022 0.00950 0.00971 1.90994 A19 2.15935 0.00188 -0.00077 0.01354 0.01277 2.17212 A20 2.04228 -0.00260 0.00062 -0.01851 -0.01790 2.02438 A21 2.08156 0.00072 0.00015 0.00499 0.00513 2.08668 A22 2.11804 0.00074 -0.00028 0.00642 0.00613 2.12417 A23 2.10955 0.00283 -0.00018 0.01854 0.01835 2.12790 A24 2.05559 -0.00357 0.00046 -0.02493 -0.02448 2.03111 D1 -0.00491 0.00017 -0.00009 0.00844 0.00837 0.00347 D2 3.14133 -0.00005 -0.00015 0.00101 0.00089 -3.14096 D3 3.13966 0.00008 0.00017 -0.00004 0.00011 3.13977 D4 0.00272 -0.00014 0.00012 -0.00747 -0.00738 -0.00466 D5 3.13821 0.00043 0.00022 0.00556 0.00577 -3.13921 D6 1.02944 0.00008 0.00006 0.00040 0.00047 1.02991 D7 -1.03079 -0.00037 -0.00068 0.00823 0.00750 -1.02330 D8 -0.00047 0.00034 0.00049 -0.00278 -0.00227 -0.00274 D9 -2.10923 -0.00001 0.00033 -0.00794 -0.00756 -2.11680 D10 2.11372 -0.00046 -0.00041 -0.00011 -0.00054 2.11318 D11 -1.03625 0.00089 -0.00050 0.01623 0.01572 -1.02053 D12 1.03095 -0.00029 -0.00004 -0.00843 -0.00847 1.02248 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.07439 0.00118 -0.00046 0.02467 0.02419 1.09858 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03095 0.00029 0.00004 0.00843 0.00847 -1.02248 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.07439 -0.00118 0.00046 -0.02467 -0.02419 -1.09858 D19 1.03625 -0.00089 0.00050 -0.01623 -0.01572 1.02053 D20 -3.13821 -0.00043 -0.00022 -0.00556 -0.00577 3.13921 D21 0.00047 -0.00034 -0.00049 0.00278 0.00227 0.00274 D22 1.03079 0.00037 0.00068 -0.00823 -0.00750 1.02330 D23 -2.11372 0.00046 0.00041 0.00011 0.00054 -2.11318 D24 -1.02944 -0.00008 -0.00006 -0.00040 -0.00047 -1.02991 D25 2.10923 0.00001 -0.00033 0.00794 0.00756 2.11680 D26 -3.13966 -0.00008 -0.00017 0.00004 -0.00011 -3.13977 D27 -0.00272 0.00014 -0.00012 0.00747 0.00738 0.00466 D28 0.00491 -0.00017 0.00009 -0.00844 -0.00837 -0.00347 D29 -3.14133 0.00005 0.00015 -0.00101 -0.00089 3.14096 Item Value Threshold Converged? Maximum Force 0.007327 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.049419 0.001800 NO RMS Displacement 0.021036 0.001200 NO Predicted change in Energy=-6.176097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727251 -2.328244 -0.001535 2 6 0 0.587730 -2.353860 -0.001926 3 1 0 -1.276516 -3.254262 0.002969 4 1 0 1.133776 -3.277541 -0.001022 5 1 0 1.174021 -1.452294 -0.005757 6 6 0 -1.562966 -1.057780 -0.000467 7 6 0 -3.077618 -1.351828 0.003169 8 1 0 -1.321250 -0.465649 -0.877977 9 1 0 -1.316640 -0.462718 0.873969 10 1 0 -3.323945 -1.946890 -0.871266 11 1 0 -3.319335 -1.943959 0.880679 12 6 0 -3.913334 -0.081364 0.004237 13 6 0 -5.228314 -0.055748 0.004628 14 1 0 -3.364068 0.844654 -0.000267 15 1 0 -5.774360 0.867933 0.003725 16 1 0 -5.814605 -0.957315 0.008459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315230 0.000000 3 H 1.076672 2.070304 0.000000 4 H 2.089159 1.073012 2.410408 0.000000 5 H 2.093356 1.075442 3.041759 1.825698 0.000000 6 C 1.520691 2.511039 2.215084 3.492815 2.765278 7 C 2.545121 3.799851 2.619776 4.630792 4.252835 8 H 2.142486 2.824360 2.924796 3.834441 2.821455 9 H 2.143379 2.823160 2.924546 3.833194 2.820738 10 H 2.764902 4.027726 2.581758 4.732783 4.607106 11 H 2.764937 4.026433 2.580770 4.731388 4.606273 12 C 3.898671 5.042207 4.125541 5.974018 5.268845 13 C 5.042207 6.253617 5.084014 7.131352 6.552888 14 H 4.125541 5.084014 4.599891 6.101073 5.086280 15 H 5.974018 7.131352 6.101073 8.056509 7.325540 16 H 5.268845 6.552888 5.086280 7.325540 7.006147 6 7 8 9 10 6 C 0.000000 7 C 1.542935 0.000000 8 H 1.085850 2.155589 0.000000 9 H 1.086008 2.156352 1.751954 0.000000 10 H 2.156352 1.086008 2.490966 3.045962 0.000000 11 H 2.155589 1.085850 3.044769 2.490966 1.751954 12 C 2.545121 1.520691 2.764937 2.764902 2.143379 13 C 3.799851 2.511039 4.026433 4.027726 2.823160 14 H 2.619776 2.215084 2.580770 2.581758 2.924546 15 H 4.630792 3.492815 4.731388 4.732783 3.833194 16 H 4.252835 2.765278 4.606273 4.607106 2.820738 11 12 13 14 15 11 H 0.000000 12 C 2.142486 0.000000 13 C 2.824360 1.315230 0.000000 14 H 2.924796 1.076672 2.070304 0.000000 15 H 3.834441 2.089159 1.073012 2.410408 0.000000 16 H 2.821455 2.093356 1.075442 3.041759 1.825698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593042 -1.123440 -0.002886 2 6 0 2.908022 -1.149056 -0.003277 3 1 0 1.043776 -2.049458 0.001618 4 1 0 3.454068 -2.072737 -0.002374 5 1 0 3.494313 -0.247490 -0.007108 6 6 0 0.757326 0.147024 -0.001818 7 6 0 -0.757326 -0.147024 0.001818 8 1 0 0.999043 0.739155 -0.879328 9 1 0 1.003653 0.742086 0.872617 10 1 0 -1.003653 -0.742086 -0.872617 11 1 0 -0.999043 -0.739155 0.879328 12 6 0 -1.593042 1.123440 0.002886 13 6 0 -2.908022 1.149056 0.003277 14 1 0 -1.043776 2.049458 -0.001618 15 1 0 -3.454068 2.072737 0.002374 16 1 0 -3.494313 0.247490 0.007108 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0838994 1.2739468 1.2192896 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 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 211.1122299046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685383569 A.U. after 10 cycles Convg = 0.3598D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367142 0.000813582 0.000618779 2 6 0.000703418 -0.000179466 -0.000358009 3 1 0.000397674 -0.000003262 -0.000149094 4 1 0.000277084 -0.000047056 0.000034146 5 1 0.000054095 -0.000287161 0.000098704 6 6 -0.000224309 -0.000779804 -0.000292637 7 6 0.000224309 0.000779804 0.000292637 8 1 0.000108123 0.000297780 0.000257042 9 1 0.000057285 0.000102247 -0.000329277 10 1 -0.000057285 -0.000102247 0.000329277 11 1 -0.000108123 -0.000297780 -0.000257042 12 6 0.001367142 -0.000813582 -0.000618779 13 6 -0.000703418 0.000179466 0.000358009 14 1 -0.000397674 0.000003262 0.000149094 15 1 -0.000277084 0.000047056 -0.000034146 16 1 -0.000054095 0.000287161 -0.000098704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367142 RMS 0.000454485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001044473 RMS 0.000263907 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.41D-04 DEPred=-6.18D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.33D-02 DXNew= 8.4853D-01 2.8004D-01 Trust test= 1.04D+00 RLast= 9.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01253 0.01271 Eigenvalues --- 0.02681 0.02681 0.02681 0.02690 0.03983 Eigenvalues --- 0.04083 0.05023 0.05328 0.09143 0.09320 Eigenvalues --- 0.12734 0.12969 0.14542 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16299 0.20427 0.21971 Eigenvalues --- 0.22000 0.23829 0.28134 0.28519 0.30250 Eigenvalues --- 0.36829 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37579 Eigenvalues --- 0.53930 0.57987 RFO step: Lambda=-2.86820888D-05 EMin= 2.36824043D-03 Quartic linear search produced a step of 0.04172. Iteration 1 RMS(Cart)= 0.00308165 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 7.63D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R2 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R3 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R4 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R5 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 R6 2.91573 -0.00001 -0.00097 0.00056 -0.00042 2.91531 R7 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R8 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R9 2.05226 -0.00020 0.00012 -0.00048 -0.00035 2.05191 R10 2.05196 -0.00002 0.00030 -0.00009 0.00021 2.05217 R11 2.87369 -0.00021 -0.00067 -0.00056 -0.00123 2.87246 R12 2.48542 0.00104 0.00008 0.00161 0.00169 2.48712 R13 2.03461 -0.00020 0.00024 -0.00064 -0.00040 2.03421 R14 2.02770 0.00018 0.00001 0.00053 0.00054 2.02824 R15 2.03229 -0.00021 0.00016 -0.00064 -0.00047 2.03182 A1 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A2 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A3 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A4 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A5 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A6 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 A7 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A8 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A9 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A10 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A11 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A12 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A13 1.90201 0.00004 -0.00018 0.00032 0.00014 1.90214 A14 1.90113 0.00008 0.00017 0.00108 0.00125 1.90238 A15 1.96089 0.00002 -0.00043 0.00144 0.00101 1.96190 A16 1.87696 -0.00021 -0.00084 -0.00362 -0.00446 1.87250 A17 1.91101 -0.00001 0.00084 -0.00070 0.00015 1.91115 A18 1.90994 0.00007 0.00041 0.00125 0.00166 1.91160 A19 2.17212 0.00057 0.00053 0.00276 0.00328 2.17539 A20 2.02438 0.00007 -0.00075 0.00105 0.00029 2.02466 A21 2.08668 -0.00063 0.00021 -0.00376 -0.00356 2.08312 A22 2.12417 0.00015 0.00026 0.00099 0.00125 2.12542 A23 2.12790 0.00013 0.00077 0.00055 0.00131 2.12922 A24 2.03111 -0.00028 -0.00102 -0.00153 -0.00256 2.02855 D1 0.00347 -0.00010 0.00035 -0.00690 -0.00654 -0.00308 D2 -3.14096 0.00002 0.00004 -0.00226 -0.00222 3.14001 D3 3.13977 0.00004 0.00000 0.00434 0.00434 -3.13907 D4 -0.00466 0.00015 -0.00031 0.00898 0.00867 0.00401 D5 -3.13921 -0.00003 0.00024 -0.00554 -0.00531 3.13866 D6 1.02991 -0.00019 0.00002 -0.00873 -0.00872 1.02120 D7 -1.02330 0.00003 0.00031 -0.00467 -0.00436 -1.02766 D8 -0.00274 0.00010 -0.00009 0.00532 0.00524 0.00250 D9 -2.11680 -0.00006 -0.00032 0.00214 0.00183 -2.11497 D10 2.11318 0.00016 -0.00002 0.00620 0.00618 2.11936 D11 -1.02053 0.00003 0.00066 0.00029 0.00094 -1.01958 D12 1.02248 -0.00015 -0.00035 -0.00327 -0.00362 1.01886 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09858 0.00018 0.00101 0.00355 0.00456 1.10315 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02248 0.00015 0.00035 0.00327 0.00362 -1.01886 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09858 -0.00018 -0.00101 -0.00355 -0.00456 -1.10315 D19 1.02053 -0.00003 -0.00066 -0.00029 -0.00094 1.01958 D20 3.13921 0.00003 -0.00024 0.00554 0.00531 -3.13866 D21 0.00274 -0.00010 0.00009 -0.00532 -0.00524 -0.00250 D22 1.02330 -0.00003 -0.00031 0.00467 0.00436 1.02766 D23 -2.11318 -0.00016 0.00002 -0.00620 -0.00618 -2.11936 D24 -1.02991 0.00019 -0.00002 0.00873 0.00872 -1.02120 D25 2.11680 0.00006 0.00032 -0.00214 -0.00183 2.11497 D26 -3.13977 -0.00004 0.00000 -0.00434 -0.00434 3.13907 D27 0.00466 -0.00015 0.00031 -0.00898 -0.00867 -0.00401 D28 -0.00347 0.00010 -0.00035 0.00690 0.00654 0.00308 D29 3.14096 -0.00002 -0.00004 0.00226 0.00222 -3.14001 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.009043 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-1.542628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726204 -2.326549 0.002174 2 6 0 0.589606 -2.354909 -0.002789 3 1 0 -1.273983 -3.253211 0.003086 4 1 0 1.135036 -3.279286 -0.003162 5 1 0 1.178806 -1.455536 -0.005337 6 6 0 -1.563104 -1.057647 -0.000131 7 6 0 -3.077481 -1.351961 0.002833 8 1 0 -1.320036 -0.464108 -0.876454 9 1 0 -1.317702 -0.459994 0.872565 10 1 0 -3.322883 -1.949614 -0.869862 11 1 0 -3.320549 -1.945500 0.879156 12 6 0 -3.914381 -0.083059 0.000529 13 6 0 -5.230191 -0.054699 0.005492 14 1 0 -3.366601 0.843602 -0.000384 15 1 0 -5.775621 0.869678 0.005864 16 1 0 -5.819391 -0.954073 0.008039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316125 0.000000 3 H 1.076460 2.068803 0.000000 4 H 2.090921 1.073297 2.409169 0.000000 5 H 2.094704 1.075191 3.041033 1.824277 0.000000 6 C 1.520039 2.513376 2.214520 3.495089 2.770634 7 C 2.545255 3.801771 2.620564 4.632485 4.257555 8 H 2.143200 2.825801 2.924860 3.836045 2.825948 9 H 2.142773 2.827503 2.925742 3.838128 2.827431 10 H 2.765008 4.027859 2.580580 4.732044 4.610501 11 H 2.764945 4.029238 2.581867 4.733889 4.611571 12 C 3.898425 5.044523 4.125720 5.975993 5.274872 13 C 5.044523 6.257881 5.087441 7.135415 6.560313 14 H 4.125720 5.087441 4.600319 6.104339 5.093799 15 H 5.975993 7.135415 6.104339 8.060469 7.332857 16 H 5.274872 6.560313 5.093799 7.332857 7.016153 6 7 8 9 10 6 C 0.000000 7 C 1.542714 0.000000 8 H 1.085962 2.156395 0.000000 9 H 1.085822 2.156122 1.749025 0.000000 10 H 2.156122 1.085822 2.493626 3.045615 0.000000 11 H 2.156395 1.085962 3.046102 2.493626 1.749025 12 C 2.545255 1.520039 2.764945 2.765008 2.142773 13 C 3.801771 2.513376 4.029238 4.027859 2.827503 14 H 2.620564 2.214520 2.581867 2.580580 2.925742 15 H 4.632485 3.495089 4.733889 4.732044 3.838128 16 H 4.257555 2.770634 4.611571 4.610501 2.827431 11 12 13 14 15 11 H 0.000000 12 C 2.143200 0.000000 13 C 2.825801 1.316125 0.000000 14 H 2.924860 1.076460 2.068803 0.000000 15 H 3.836045 2.090921 1.073297 2.409169 0.000000 16 H 2.825948 2.094704 1.075191 3.041033 1.824277 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594088 -1.121745 0.000822 2 6 0 2.909899 -1.150105 -0.004141 3 1 0 1.046309 -2.048407 0.001735 4 1 0 3.455329 -2.074482 -0.004513 5 1 0 3.499098 -0.250731 -0.006688 6 6 0 0.757188 0.147157 -0.001482 7 6 0 -0.757188 -0.147157 0.001482 8 1 0 1.000257 0.740696 -0.877805 9 1 0 1.002591 0.744810 0.871214 10 1 0 -1.002591 -0.744810 -0.871214 11 1 0 -1.000257 -0.740696 0.877805 12 6 0 -1.594088 1.121745 -0.000822 13 6 0 -2.909899 1.150105 0.004141 14 1 0 -1.046309 2.048407 -0.001735 15 1 0 -3.455329 2.074482 0.004513 16 1 0 -3.499098 0.250731 0.006688 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1219609 1.2725184 1.2180474 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 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 211.0580687993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685393456 A.U. after 9 cycles Convg = 0.6478D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026716 0.000080645 -0.000584667 2 6 -0.000131492 0.000066605 0.000252157 3 1 0.000080570 -0.000071569 0.000169778 4 1 -0.000115888 -0.000016824 -0.000000873 5 1 -0.000023286 0.000027620 -0.000048516 6 6 0.000127146 0.000047635 0.000160451 7 6 -0.000127146 -0.000047635 -0.000160451 8 1 -0.000020300 -0.000098626 0.000007767 9 1 -0.000015353 0.000031147 0.000069564 10 1 0.000015353 -0.000031147 -0.000069564 11 1 0.000020300 0.000098626 -0.000007767 12 6 0.000026716 -0.000080645 0.000584667 13 6 0.000131492 -0.000066605 -0.000252157 14 1 -0.000080570 0.000071569 -0.000169778 15 1 0.000115888 0.000016824 0.000000873 16 1 0.000023286 -0.000027620 0.000048516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584667 RMS 0.000151740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273034 RMS 0.000087628 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.89D-06 DEPred=-1.54D-05 R= 6.41D-01 SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8244D-02 Trust test= 6.41D-01 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01251 0.01679 Eigenvalues --- 0.02681 0.02681 0.02681 0.02764 0.03966 Eigenvalues --- 0.04130 0.04966 0.05320 0.09160 0.09346 Eigenvalues --- 0.12747 0.12986 0.14044 0.15769 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.19848 0.21962 Eigenvalues --- 0.22000 0.23915 0.28126 0.28519 0.30591 Eigenvalues --- 0.36743 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37418 0.37676 Eigenvalues --- 0.53930 0.59169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.43231243D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73770 0.26230 Iteration 1 RMS(Cart)= 0.00130210 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 ClnCor: largest displacement from symmetrization is 5.53D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R2 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R3 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R4 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R5 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 R6 2.91531 -0.00011 0.00011 -0.00040 -0.00029 2.91502 R7 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R8 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R9 2.05191 0.00007 0.00009 -0.00003 0.00007 2.05197 R10 2.05217 -0.00006 -0.00006 -0.00009 -0.00015 2.05202 R11 2.87246 -0.00019 0.00032 -0.00089 -0.00057 2.87189 R12 2.48712 -0.00027 -0.00044 0.00032 -0.00013 2.48699 R13 2.03421 0.00002 0.00011 -0.00013 -0.00003 2.03419 R14 2.02824 -0.00004 -0.00014 0.00011 -0.00004 2.02820 R15 2.03182 0.00001 0.00012 -0.00017 -0.00005 2.03177 A1 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A2 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A3 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A4 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A5 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A6 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 A7 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A8 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A9 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A10 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A11 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A12 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A13 1.90214 0.00000 -0.00004 0.00011 0.00007 1.90221 A14 1.90238 0.00002 -0.00033 0.00036 0.00003 1.90241 A15 1.96190 -0.00008 -0.00026 -0.00005 -0.00031 1.96158 A16 1.87250 0.00002 0.00117 -0.00113 0.00004 1.87254 A17 1.91115 0.00005 -0.00004 0.00039 0.00035 1.91150 A18 1.91160 -0.00001 -0.00043 0.00027 -0.00017 1.91143 A19 2.17539 -0.00009 -0.00086 0.00083 -0.00004 2.17535 A20 2.02466 0.00015 -0.00007 0.00087 0.00079 2.02545 A21 2.08312 -0.00006 0.00093 -0.00167 -0.00074 2.08238 A22 2.12542 -0.00012 -0.00033 -0.00015 -0.00048 2.12494 A23 2.12922 0.00003 -0.00034 0.00054 0.00020 2.12942 A24 2.02855 0.00010 0.00067 -0.00039 0.00028 2.02883 D1 -0.00308 0.00007 0.00172 0.00187 0.00359 0.00051 D2 3.14001 0.00003 0.00058 0.00230 0.00288 -3.14030 D3 -3.13907 -0.00007 -0.00114 -0.00265 -0.00378 3.14033 D4 0.00401 -0.00011 -0.00227 -0.00222 -0.00449 -0.00048 D5 3.13866 0.00006 0.00139 0.00261 0.00400 -3.14052 D6 1.02120 0.00010 0.00229 0.00200 0.00429 1.02549 D7 -1.02766 0.00005 0.00114 0.00298 0.00413 -1.02353 D8 0.00250 -0.00008 -0.00137 -0.00176 -0.00314 -0.00064 D9 -2.11497 -0.00004 -0.00048 -0.00237 -0.00285 -2.11782 D10 2.11936 -0.00009 -0.00162 -0.00139 -0.00301 2.11635 D11 -1.01958 0.00002 -0.00025 0.00053 0.00028 -1.01930 D12 1.01886 0.00005 0.00095 -0.00056 0.00040 1.01926 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10315 -0.00004 -0.00120 0.00109 -0.00011 1.10304 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01886 -0.00005 -0.00095 0.00056 -0.00040 -1.01926 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10315 0.00004 0.00120 -0.00109 0.00011 -1.10304 D19 1.01958 -0.00002 0.00025 -0.00053 -0.00028 1.01930 D20 -3.13866 -0.00006 -0.00139 -0.00261 -0.00400 3.14052 D21 -0.00250 0.00008 0.00137 0.00176 0.00314 0.00064 D22 1.02766 -0.00005 -0.00114 -0.00298 -0.00413 1.02353 D23 -2.11936 0.00009 0.00162 0.00139 0.00301 -2.11635 D24 -1.02120 -0.00010 -0.00229 -0.00200 -0.00429 -1.02549 D25 2.11497 0.00004 0.00048 0.00237 0.00285 2.11782 D26 3.13907 0.00007 0.00114 0.00265 0.00378 -3.14033 D27 -0.00401 0.00011 0.00227 0.00222 0.00449 0.00048 D28 0.00308 -0.00007 -0.00172 -0.00187 -0.00359 -0.00051 D29 -3.14001 -0.00003 -0.00058 -0.00230 -0.00288 3.14030 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001303 0.001200 NO Predicted change in Energy=-3.164315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726595 -2.326218 -0.000661 2 6 0 0.589154 -2.354633 -0.002685 3 1 0 -1.273713 -3.253248 0.002886 4 1 0 1.134093 -3.279277 -0.001358 5 1 0 1.178561 -1.455426 -0.005039 6 6 0 -1.563214 -1.057491 -0.000764 7 6 0 -3.077371 -1.352117 0.003466 8 1 0 -1.321109 -0.463361 -0.876855 9 1 0 -1.317002 -0.460434 0.872156 10 1 0 -3.323582 -1.949174 -0.869454 11 1 0 -3.319475 -1.946247 0.879557 12 6 0 -3.913989 -0.083390 0.003363 13 6 0 -5.229739 -0.054975 0.005387 14 1 0 -3.366872 0.843640 -0.000184 15 1 0 -5.774678 0.869669 0.004061 16 1 0 -5.819145 -0.954183 0.007742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316058 0.000000 3 H 1.076446 2.068288 0.000000 4 H 2.090570 1.073278 2.407951 0.000000 5 H 2.094736 1.075165 3.040703 1.824397 0.000000 6 C 1.519737 2.513020 2.214763 3.494539 2.770505 7 C 2.544609 3.801116 2.620588 4.631457 4.257194 8 H 2.142755 2.826692 2.925690 3.837173 2.827120 9 H 2.142787 2.826087 2.925288 3.836244 2.826184 10 H 2.764291 4.028051 2.581386 4.732192 4.610889 11 H 2.764451 4.027718 2.581075 4.731517 4.610396 12 C 3.897406 5.043499 4.125416 5.974684 5.274146 13 C 5.043499 6.256837 5.087150 7.134040 6.559548 14 H 4.125416 5.087150 4.600632 6.103862 5.093789 15 H 5.974684 7.134040 6.103862 8.058840 7.331690 16 H 5.274146 6.559548 5.093789 7.331690 7.015647 6 7 8 9 10 6 C 0.000000 7 C 1.542561 0.000000 8 H 1.085882 2.156225 0.000000 9 H 1.085857 2.156065 1.749018 0.000000 10 H 2.156065 1.085857 2.493510 3.045639 0.000000 11 H 2.156225 1.085882 3.045883 2.493510 1.749018 12 C 2.544609 1.519737 2.764451 2.764291 2.142787 13 C 3.801116 2.513020 4.027718 4.028051 2.826087 14 H 2.620588 2.214763 2.581075 2.581386 2.925288 15 H 4.631457 3.494539 4.731517 4.732192 3.836244 16 H 4.257194 2.770505 4.610396 4.610889 2.826184 11 12 13 14 15 11 H 0.000000 12 C 2.142755 0.000000 13 C 2.826692 1.316058 0.000000 14 H 2.925690 1.076446 2.068288 0.000000 15 H 3.837173 2.090570 1.073278 2.407951 0.000000 16 H 2.827120 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593697 -1.121414 -0.002012 2 6 0 2.909446 -1.149829 -0.004036 3 1 0 1.046579 -2.048444 0.001535 4 1 0 3.454386 -2.074473 -0.002709 5 1 0 3.498853 -0.250622 -0.006391 6 6 0 0.757078 0.147313 -0.002115 7 6 0 -0.757078 -0.147313 0.002115 8 1 0 0.999183 0.741443 -0.878206 9 1 0 1.003290 0.744370 0.870805 10 1 0 -1.003290 -0.744370 -0.870805 11 1 0 -0.999183 -0.741443 0.878206 12 6 0 -1.593697 1.121414 0.002012 13 6 0 -2.909446 1.149829 0.004036 14 1 0 -1.046579 2.048444 -0.001535 15 1 0 -3.454386 2.074473 0.002709 16 1 0 -3.498853 0.250622 0.006391 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 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 211.0832135322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.685395849 A.U. after 8 cycles Convg = 0.8422D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106347 -0.000011312 0.000158379 2 6 -0.000054176 0.000024268 0.000025365 3 1 -0.000018248 -0.000027852 -0.000065362 4 1 -0.000057023 -0.000004820 -0.000029624 5 1 -0.000008525 0.000034093 -0.000029814 6 6 0.000076854 0.000017227 -0.000037433 7 6 -0.000076854 -0.000017227 0.000037433 8 1 -0.000033667 -0.000023482 -0.000036836 9 1 0.000003097 -0.000026054 0.000046110 10 1 -0.000003097 0.000026054 -0.000046110 11 1 0.000033667 0.000023482 0.000036836 12 6 -0.000106347 0.000011312 -0.000158379 13 6 0.000054176 -0.000024268 -0.000025365 14 1 0.000018248 0.000027852 0.000065362 15 1 0.000057023 0.000004820 0.000029624 16 1 0.000008525 -0.000034093 0.000029814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158379 RMS 0.000052364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120799 RMS 0.000034785 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-06 DEPred=-3.16D-06 R= 7.56D-01 SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9587D-02 Trust test= 7.56D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.02340 Eigenvalues --- 0.02681 0.02681 0.02686 0.02866 0.03968 Eigenvalues --- 0.04135 0.05175 0.05320 0.09157 0.09345 Eigenvalues --- 0.12745 0.13071 0.14056 0.14748 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.20049 0.21962 Eigenvalues --- 0.22000 0.23953 0.27338 0.28519 0.30165 Eigenvalues --- 0.36709 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37372 0.37601 Eigenvalues --- 0.53930 0.59475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.21566197D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67999 0.23067 0.08934 Iteration 1 RMS(Cart)= 0.00052216 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 8.15D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R2 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R3 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R4 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R5 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 R6 2.91502 0.00001 0.00013 -0.00011 0.00002 2.91504 R7 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R8 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R9 2.05197 0.00002 0.00001 0.00004 0.00005 2.05203 R10 2.05202 0.00001 0.00003 -0.00003 0.00000 2.05202 R11 2.87189 -0.00003 0.00029 -0.00037 -0.00008 2.87180 R12 2.48699 -0.00012 -0.00011 -0.00009 -0.00020 2.48679 R13 2.03419 0.00003 0.00004 0.00002 0.00006 2.03425 R14 2.02820 -0.00002 -0.00004 -0.00002 -0.00006 2.02814 R15 2.03177 0.00002 0.00006 -0.00001 0.00005 2.03182 A1 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A2 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A3 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A4 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A5 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A6 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 A7 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A8 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A9 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A10 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A11 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A12 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A13 1.90221 0.00000 -0.00004 0.00004 0.00001 1.90222 A14 1.90241 -0.00004 -0.00012 -0.00012 -0.00024 1.90217 A15 1.96158 0.00003 0.00001 -0.00004 -0.00003 1.96155 A16 1.87254 0.00003 0.00038 0.00006 0.00044 1.87298 A17 1.91150 -0.00002 -0.00012 0.00002 -0.00011 1.91140 A18 1.91143 0.00000 -0.00009 0.00005 -0.00004 1.91139 A19 2.17535 -0.00005 -0.00028 0.00005 -0.00023 2.17512 A20 2.02545 0.00002 -0.00028 0.00041 0.00014 2.02559 A21 2.08238 0.00003 0.00056 -0.00046 0.00010 2.08247 A22 2.12494 -0.00005 0.00004 -0.00033 -0.00029 2.12465 A23 2.12942 0.00000 -0.00018 0.00016 -0.00002 2.12940 A24 2.02883 0.00005 0.00014 0.00017 0.00031 2.02914 D1 0.00051 0.00000 -0.00056 0.00031 -0.00025 0.00026 D2 -3.14030 -0.00005 -0.00072 -0.00099 -0.00171 3.14118 D3 3.14033 0.00005 0.00082 0.00077 0.00159 -3.14126 D4 -0.00048 0.00000 0.00066 -0.00052 0.00014 -0.00034 D5 -3.14052 -0.00003 -0.00081 -0.00024 -0.00105 -3.14157 D6 1.02549 -0.00001 -0.00059 -0.00010 -0.00070 1.02479 D7 -1.02353 -0.00003 -0.00093 -0.00021 -0.00114 -1.02467 D8 -0.00064 0.00001 0.00054 0.00021 0.00074 0.00010 D9 -2.11782 0.00004 0.00075 0.00035 0.00110 -2.11672 D10 2.11635 0.00001 0.00041 0.00024 0.00065 2.11700 D11 -1.01930 -0.00001 -0.00018 0.00002 -0.00015 -1.01945 D12 1.01926 0.00000 0.00020 0.00005 0.00024 1.01950 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10304 -0.00002 -0.00037 -0.00002 -0.00040 1.10264 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01926 0.00000 -0.00020 -0.00005 -0.00024 -1.01950 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.10304 0.00002 0.00037 0.00002 0.00040 -1.10264 D19 1.01930 0.00001 0.00018 -0.00002 0.00015 1.01945 D20 3.14052 0.00003 0.00081 0.00024 0.00105 3.14157 D21 0.00064 -0.00001 -0.00054 -0.00021 -0.00074 -0.00010 D22 1.02353 0.00003 0.00093 0.00021 0.00114 1.02467 D23 -2.11635 -0.00001 -0.00041 -0.00024 -0.00065 -2.11700 D24 -1.02549 0.00001 0.00059 0.00010 0.00070 -1.02479 D25 2.11782 -0.00004 -0.00075 -0.00035 -0.00110 2.11672 D26 -3.14033 -0.00005 -0.00082 -0.00077 -0.00159 3.14126 D27 0.00048 0.00000 -0.00066 0.00052 -0.00014 0.00034 D28 -0.00051 0.00000 0.00056 -0.00031 0.00025 -0.00026 D29 3.14030 0.00005 0.00072 0.00099 0.00171 -3.14118 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-4.327992D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0764 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5197 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0752 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5426 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5197 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3113 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.6386 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.05 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.75 -DE/DX = -0.0001 ! ! A5 A(1,2,5) 122.0067 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2433 -DE/DX = 0.0001 ! ! A7 A(1,6,7) 112.3903 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.5171 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.5211 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9999 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9889 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.2888 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.9889 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.9999 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.3903 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.2888 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.5211 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.5171 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.6386 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.05 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3113 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.75 -DE/DX = -0.0001 ! ! A23 A(12,13,16) 122.0067 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2433 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0292 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0741 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0722 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.0272 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.9383 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 58.7561 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -58.6439 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -0.0367 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -121.3423 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 121.2577 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.4016 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.399 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 63.1994 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.399 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -63.1994 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4016 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 179.9383 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 0.0367 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 58.6439 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -121.2577 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -58.7561 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 121.3423 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 180.0722 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.0272 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0292 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726595 -2.326218 -0.000661 2 6 0 0.589154 -2.354633 -0.002685 3 1 0 -1.273713 -3.253248 0.002886 4 1 0 1.134093 -3.279277 -0.001358 5 1 0 1.178561 -1.455426 -0.005039 6 6 0 -1.563214 -1.057491 -0.000764 7 6 0 -3.077371 -1.352117 0.003466 8 1 0 -1.321109 -0.463361 -0.876855 9 1 0 -1.317002 -0.460434 0.872156 10 1 0 -3.323582 -1.949174 -0.869454 11 1 0 -3.319475 -1.946247 0.879557 12 6 0 -3.913989 -0.083390 0.003363 13 6 0 -5.229739 -0.054975 0.005387 14 1 0 -3.366872 0.843640 -0.000184 15 1 0 -5.774678 0.869669 0.004061 16 1 0 -5.819145 -0.954183 0.007742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316058 0.000000 3 H 1.076446 2.068288 0.000000 4 H 2.090570 1.073278 2.407951 0.000000 5 H 2.094736 1.075165 3.040703 1.824397 0.000000 6 C 1.519737 2.513020 2.214763 3.494539 2.770505 7 C 2.544609 3.801116 2.620588 4.631457 4.257194 8 H 2.142755 2.826692 2.925690 3.837173 2.827120 9 H 2.142787 2.826087 2.925288 3.836244 2.826184 10 H 2.764291 4.028051 2.581386 4.732192 4.610889 11 H 2.764451 4.027718 2.581075 4.731517 4.610396 12 C 3.897406 5.043499 4.125416 5.974684 5.274146 13 C 5.043499 6.256837 5.087150 7.134040 6.559548 14 H 4.125416 5.087150 4.600632 6.103862 5.093789 15 H 5.974684 7.134040 6.103862 8.058840 7.331690 16 H 5.274146 6.559548 5.093789 7.331690 7.015647 6 7 8 9 10 6 C 0.000000 7 C 1.542561 0.000000 8 H 1.085882 2.156225 0.000000 9 H 1.085857 2.156065 1.749018 0.000000 10 H 2.156065 1.085857 2.493510 3.045639 0.000000 11 H 2.156225 1.085882 3.045883 2.493510 1.749018 12 C 2.544609 1.519737 2.764451 2.764291 2.142787 13 C 3.801116 2.513020 4.027718 4.028051 2.826087 14 H 2.620588 2.214763 2.581075 2.581386 2.925288 15 H 4.631457 3.494539 4.731517 4.732192 3.836244 16 H 4.257194 2.770505 4.610396 4.610889 2.826184 11 12 13 14 15 11 H 0.000000 12 C 2.142755 0.000000 13 C 2.826692 1.316058 0.000000 14 H 2.925690 1.076446 2.068288 0.000000 15 H 3.837173 2.090570 1.073278 2.407951 0.000000 16 H 2.827120 2.094736 1.075165 3.040703 1.824397 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593697 -1.121414 -0.002012 2 6 0 2.909446 -1.149829 -0.004036 3 1 0 1.046579 -2.048444 0.001535 4 1 0 3.454386 -2.074473 -0.002709 5 1 0 3.498853 -0.250622 -0.006391 6 6 0 0.757078 0.147313 -0.002115 7 6 0 -0.757078 -0.147313 0.002115 8 1 0 0.999183 0.741443 -0.878206 9 1 0 1.003290 0.744370 0.870805 10 1 0 -1.003290 -0.744370 -0.870805 11 1 0 -0.999183 -0.741443 0.878206 12 6 0 -1.593697 1.121414 0.002012 13 6 0 -2.909446 1.149829 0.004036 14 1 0 -1.046579 2.048444 -0.001535 15 1 0 -3.454386 2.074473 0.002709 16 1 0 -3.498853 0.250622 0.006391 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1214692 1.2729849 1.2184726 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17351 -11.17348 -11.16896 -11.16874 -11.15666 Alpha occ. eigenvalues -- -11.15665 -1.09757 -1.05310 -0.98057 -0.86047 Alpha occ. eigenvalues -- -0.77087 -0.74880 -0.64442 -0.62788 -0.61651 Alpha occ. eigenvalues -- -0.60506 -0.56237 -0.51654 -0.48922 -0.48622 Alpha occ. eigenvalues -- -0.46572 -0.36149 -0.36063 Alpha virt. eigenvalues -- 0.17035 0.19814 0.27903 0.29486 0.30674 Alpha virt. eigenvalues -- 0.31560 0.32227 0.33853 0.36171 0.36525 Alpha virt. eigenvalues -- 0.40249 0.41888 0.46771 0.47081 0.51368 Alpha virt. eigenvalues -- 0.59320 0.59963 0.87693 0.88191 0.94264 Alpha virt. eigenvalues -- 0.96098 0.99219 1.01395 1.03227 1.06551 Alpha virt. eigenvalues -- 1.07004 1.09570 1.11757 1.12247 1.15405 Alpha virt. eigenvalues -- 1.19698 1.22042 1.29018 1.32686 1.33983 Alpha virt. eigenvalues -- 1.36147 1.39296 1.40188 1.41263 1.42022 Alpha virt. eigenvalues -- 1.43539 1.48214 1.59481 1.62632 1.64577 Alpha virt. eigenvalues -- 1.73121 1.75546 2.02174 2.06295 2.16479 Alpha virt. eigenvalues -- 2.64460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264301 0.549340 0.401263 -0.050322 -0.055615 0.266737 2 C 0.549340 5.200742 -0.042189 0.396837 0.400626 -0.081760 3 H 0.401263 -0.042189 0.455372 -0.002251 0.002301 -0.039625 4 H -0.050322 0.396837 -0.002251 0.464513 -0.021773 0.002465 5 H -0.055615 0.400626 0.002301 -0.021773 0.469968 -0.001211 6 C 0.266737 -0.081760 -0.039625 0.002465 -0.001211 5.443521 7 C -0.067723 0.002761 -0.003002 -0.000062 0.000003 0.248136 8 H -0.046614 -0.001512 0.001869 -0.000021 0.000766 0.386280 9 H -0.046608 -0.001525 0.001870 -0.000021 0.000767 0.386306 10 H -0.000253 0.000061 0.001265 0.000000 0.000002 -0.045226 11 H -0.000260 0.000061 0.001267 0.000000 0.000002 -0.045192 12 C 0.003851 -0.000054 0.000069 0.000000 0.000001 -0.067723 13 C -0.000054 0.000000 -0.000001 0.000000 0.000000 0.002761 14 H 0.000069 -0.000001 0.000004 0.000000 0.000000 -0.003002 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000062 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000003 7 8 9 10 11 12 1 C -0.067723 -0.046614 -0.046608 -0.000253 -0.000260 0.003851 2 C 0.002761 -0.001512 -0.001525 0.000061 0.000061 -0.000054 3 H -0.003002 0.001869 0.001870 0.001265 0.001267 0.000069 4 H -0.000062 -0.000021 -0.000021 0.000000 0.000000 0.000000 5 H 0.000003 0.000766 0.000767 0.000002 0.000002 0.000001 6 C 0.248136 0.386280 0.386306 -0.045226 -0.045192 -0.067723 7 C 5.443521 -0.045192 -0.045226 0.386306 0.386280 0.266737 8 H -0.045192 0.498426 -0.024853 -0.002035 0.003166 -0.000260 9 H -0.045226 -0.024853 0.498415 0.003168 -0.002035 -0.000253 10 H 0.386306 -0.002035 0.003168 0.498415 -0.024853 -0.046608 11 H 0.386280 0.003166 -0.002035 -0.024853 0.498426 -0.046614 12 C 0.266737 -0.000260 -0.000253 -0.046608 -0.046614 5.264301 13 C -0.081760 0.000061 0.000061 -0.001525 -0.001512 0.549340 14 H -0.039625 0.001267 0.001265 0.001870 0.001869 0.401263 15 H 0.002465 0.000000 0.000000 -0.000021 -0.000021 -0.050322 16 H -0.001211 0.000002 0.000002 0.000767 0.000766 -0.055615 13 14 15 16 1 C -0.000054 0.000069 0.000000 0.000001 2 C 0.000000 -0.000001 0.000000 0.000000 3 H -0.000001 0.000004 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002761 -0.003002 -0.000062 0.000003 7 C -0.081760 -0.039625 0.002465 -0.001211 8 H 0.000061 0.001267 0.000000 0.000002 9 H 0.000061 0.001265 0.000000 0.000002 10 H -0.001525 0.001870 -0.000021 0.000767 11 H -0.001512 0.001869 -0.000021 0.000766 12 C 0.549340 0.401263 -0.050322 -0.055615 13 C 5.200742 -0.042189 0.396837 0.400626 14 H -0.042189 0.455372 -0.002251 0.002301 15 H 0.396837 -0.002251 0.464513 -0.021773 16 H 0.400626 0.002301 -0.021773 0.469968 Mulliken atomic charges: 1 1 C -0.218113 2 C -0.423387 3 H 0.221788 4 H 0.210636 5 H 0.204164 6 C -0.452406 7 C -0.452406 8 H 0.228650 9 H 0.228668 10 H 0.228668 11 H 0.228650 12 C -0.218113 13 C -0.423387 14 H 0.221788 15 H 0.210636 16 H 0.204164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003675 2 C -0.008586 6 C 0.004911 7 C 0.004911 12 C 0.003675 13 C -0.008586 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 969.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0418 YY= -36.8507 ZZ= -42.3505 XY= 0.9070 XZ= -0.0005 YZ= -0.0176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0392 YY= 2.2303 ZZ= -3.2695 XY= 0.9070 XZ= -0.0005 YZ= -0.0176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -945.7931 YYYY= -265.1088 ZZZZ= -56.5174 XXXY= 183.2991 XXXZ= 0.5303 YYYX= 179.6318 YYYZ= -0.2796 ZZZX= 0.7599 ZZZY= -0.2773 XXYY= -197.7043 XXZZ= -201.5646 YYZZ= -62.7439 XXYZ= -0.1139 YYXZ= 0.2818 ZZXY= 78.4782 N-N= 2.110832135322D+02 E-N=-9.603135379794D+02 KE= 2.312672030204D+02 Symmetry AG KE= 1.172004152042D+02 Symmetry AU KE= 1.140667878162D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\28-Jan-2013\0\\# opt hf/3-21g geom=connectivity\\react_anti\\0,1\C,-0.7265951053,-2.326 2179843,-0.0006605325\C,0.589154206,-2.354633144,-0.0026850372\H,-1.27 37129431,-3.2532480601,0.0028862871\H,1.1340933749,-3.2792769337,-0.00 13582917\H,1.1785609546,-1.4554256444,-0.0050394771\C,-1.5632139089,-1 .0574909799,-0.0007637758\C,-3.0773705881,-1.3521172196,0.0034660766\H ,-1.321109214,-0.4633607754,-0.8768547068\H,-1.3170020695,-0.460434488 1,0.8721561799\H,-3.3235824274,-1.9491737115,-0.869453879\H,-3.3194752 829,-1.9462474242,0.8795570077\C,-3.9139893916,-0.0833902153,0.0033628 334\C,-5.229738703,-0.0549750556,0.0053873381\H,-3.3668715539,0.843639 8606,-0.0001839863\H,-5.7746778718,0.8696687341,0.0040605926\H,-5.8191 454516,-0.9541825552,0.0077417779\\Version=EM64L-G09RevC.01\State=1-AG \HF=-231.6853958\RMSD=8.422e-09\RMSF=5.236e-05\Dipole=0.,0.,0.\Quadrup ole=0.7726334,1.6581745,-2.4308079,0.6743453,-0.0003555,-0.013088\PG=C I [X(C6H10)]\\@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 24.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 28 13:12:38 2013.