Entering Link 1 = C:\G09W\l1.exe PID= 2572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %mem=500MB %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_1.chk -------------------------------- # 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; ---------------------------- 1,5-hexadiene React_Gauche_1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59504 3.02581 -0.45398 H -0.6199 3.75315 0.3304 C -0.60847 3.42506 -1.74897 H -0.64392 4.46764 -1.98704 H -0.58361 2.69772 -2.53335 C -0.54401 1.52528 -0.11133 H -1.40922 1.2602 0.45967 H 0.33707 1.31964 0.4599 C -0.51583 0.70224 -1.41264 H -0.48037 -0.34033 -1.17457 H -1.39691 0.90788 -1.98387 C 0.72943 1.08376 -2.23446 H 0.9151 0.60986 -3.17565 C 1.59008 2.01972 -1.7656 H 1.4044 2.49362 -0.82441 H 2.45529 2.2848 -2.33661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -60.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -120.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 120.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -0.595044 3.025808 -0.453981 2 1 0 -0.619905 3.753152 0.330399 3 6 0 -0.608466 3.425061 -1.748965 4 1 0 -0.643921 4.467636 -1.987041 5 1 0 -0.583607 2.697717 -2.533346 6 6 0 -0.544011 1.525279 -0.111330 7 1 0 -1.409220 1.260196 0.459674 8 1 0 0.337072 1.319639 0.459901 9 6 0 -0.515826 0.702241 -1.412642 10 1 0 -0.480369 -0.340334 -1.174566 11 1 0 -1.396910 0.907882 -1.983873 12 6 0 0.729426 1.083764 -2.234461 13 1 0 0.915104 0.609862 -3.175652 14 6 0 1.590081 2.019720 -1.765603 15 1 0 1.404402 2.493623 -0.824413 16 1 0 2.455289 2.284803 -2.336607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 2.618121 3.194673 4.106065 3.421443 8 H 2.148263 2.618121 3.194673 4.106064 3.421443 9 C 2.514809 3.515264 2.745076 3.811107 2.289649 10 H 3.444314 4.363601 3.811107 4.878876 3.329668 11 H 2.732978 3.749020 2.648210 3.638523 2.041296 12 C 2.948875 3.940157 2.739952 3.660313 2.101959 13 H 3.940157 4.952668 3.504575 4.327329 2.649119 14 C 2.739952 3.504575 2.609381 3.321460 2.402920 15 H 2.101957 2.649117 2.402917 3.073119 2.629502 16 H 3.660315 4.327330 3.321462 3.806845 3.073125 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.515264 4.363601 3.749020 2.272510 2.618121 14 C 2.745076 3.811107 2.648210 2.509019 3.194673 15 H 2.289649 3.329668 2.041298 2.691159 3.421444 16 H 3.811107 4.878876 3.638522 3.490808 4.106064 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.618121 1.070000 0.000000 14 C 3.194673 1.355200 2.105120 0.000000 15 H 3.421442 2.105120 3.052261 1.070000 0.000000 16 H 4.106065 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455403 -0.127077 -0.236156 2 1 0 -2.337398 -0.296403 -0.817803 3 6 0 -1.090348 -1.019135 0.716490 4 1 0 -1.684113 -1.892788 0.887004 5 1 0 -0.208354 -0.849809 1.298138 6 6 0 -0.600824 1.130328 -0.481571 7 1 0 -1.194590 2.003979 -0.311055 8 1 0 -0.248204 1.130327 -1.491798 9 6 0 0.600824 1.130328 0.481571 10 1 0 1.194590 2.003979 0.311055 11 1 0 0.248204 1.130328 1.491798 12 6 0 1.455403 -0.127077 0.236156 13 1 0 2.337398 -0.296403 0.817803 14 6 0 1.090348 -1.019135 -0.716490 15 1 0 0.208352 -0.849811 -1.298136 16 1 0 1.684114 -1.892786 -0.887006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7813437 3.6598659 2.7557254 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 233.8396925140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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= 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 (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 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.641077909 A.U. after 12 cycles Convg = 0.2217D-08 -V/T = 2.0013 ********************************************************************** 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 -- -11.16572 -11.16559 -11.16429 -11.16406 -11.15112 Alpha occ. eigenvalues -- -11.15053 -1.11160 -1.01533 -0.96995 -0.87959 Alpha occ. eigenvalues -- -0.75693 -0.72677 -0.67217 -0.65386 -0.58663 Alpha occ. eigenvalues -- -0.57995 -0.53659 -0.53265 -0.49838 -0.47619 Alpha occ. eigenvalues -- -0.46112 -0.37790 -0.30494 Alpha virt. eigenvalues -- 0.17144 0.19711 0.28522 0.30782 0.32194 Alpha virt. eigenvalues -- 0.32660 0.35921 0.35991 0.37373 0.38629 Alpha virt. eigenvalues -- 0.39555 0.39786 0.42205 0.50666 0.50908 Alpha virt. eigenvalues -- 0.57118 0.62272 0.89637 0.94455 0.94847 Alpha virt. eigenvalues -- 0.96627 1.02586 1.03517 1.04345 1.04774 Alpha virt. eigenvalues -- 1.05003 1.08211 1.12342 1.13974 1.17252 Alpha virt. eigenvalues -- 1.22307 1.24163 1.32283 1.34790 1.35306 Alpha virt. eigenvalues -- 1.36541 1.38910 1.41556 1.43172 1.43223 Alpha virt. eigenvalues -- 1.46375 1.50456 1.55819 1.69876 1.74122 Alpha virt. eigenvalues -- 1.78661 1.96595 2.04763 2.15348 2.29904 Alpha virt. eigenvalues -- 2.75218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.379587 0.405019 0.538665 -0.049488 -0.054953 0.272260 2 H 0.405019 0.444419 -0.040285 -0.001653 0.001802 -0.031580 3 C 0.538665 -0.040285 5.301803 0.394757 0.409791 -0.081517 4 H -0.049488 -0.001653 0.394757 0.461246 -0.017924 0.002703 5 H -0.054953 0.001802 0.409791 -0.017924 0.449451 -0.001982 6 C 0.272260 -0.031580 -0.081517 0.002703 -0.001982 5.460075 7 H -0.041462 -0.000586 0.001646 -0.000056 -0.000048 0.393666 8 H -0.049192 -0.000261 0.001727 -0.000059 0.000226 0.382723 9 C -0.085597 0.002076 -0.017568 0.000090 -0.008822 0.260045 10 H 0.003396 -0.000021 0.000101 0.000000 0.000397 -0.039584 11 H -0.002179 -0.000018 0.001662 -0.000048 0.001597 -0.044366 12 C 0.006856 -0.000054 -0.030520 0.000455 -0.020586 -0.085597 13 H -0.000054 0.000000 0.000357 0.000003 -0.000025 0.002076 14 C -0.030520 0.000357 -0.071417 0.001430 -0.009234 -0.017568 15 H -0.020586 -0.000025 -0.009234 0.000181 0.000957 -0.008822 16 H 0.000455 0.000003 0.001430 -0.000019 0.000181 0.000090 7 8 9 10 11 12 1 C -0.041462 -0.049192 -0.085597 0.003396 -0.002179 0.006856 2 H -0.000586 -0.000261 0.002076 -0.000021 -0.000018 -0.000054 3 C 0.001646 0.001727 -0.017568 0.000101 0.001662 -0.030520 4 H -0.000056 -0.000059 0.000090 0.000000 -0.000048 0.000455 5 H -0.000048 0.000226 -0.008822 0.000397 0.001597 -0.020586 6 C 0.393666 0.382723 0.260045 -0.039584 -0.044366 -0.085597 7 H 0.478791 -0.023502 -0.039584 -0.002096 -0.001270 0.003396 8 H -0.023502 0.502367 -0.044366 -0.001270 0.003350 -0.002179 9 C -0.039584 -0.044366 5.460075 0.393666 0.382723 0.272260 10 H -0.002096 -0.001270 0.393666 0.478791 -0.023502 -0.041462 11 H -0.001270 0.003350 0.382723 -0.023502 0.502367 -0.049192 12 C 0.003396 -0.002179 0.272260 -0.041462 -0.049192 5.379587 13 H -0.000021 -0.000018 -0.031580 -0.000586 -0.000261 0.405019 14 C 0.000101 0.001662 -0.081516 0.001646 0.001727 0.538665 15 H 0.000397 0.001597 -0.001982 -0.000048 0.000226 -0.054953 16 H 0.000000 -0.000048 0.002703 -0.000056 -0.000059 -0.049488 13 14 15 16 1 C -0.000054 -0.030520 -0.020586 0.000455 2 H 0.000000 0.000357 -0.000025 0.000003 3 C 0.000357 -0.071417 -0.009234 0.001430 4 H 0.000003 0.001430 0.000181 -0.000019 5 H -0.000025 -0.009234 0.000957 0.000181 6 C 0.002076 -0.017568 -0.008822 0.000090 7 H -0.000021 0.000101 0.000397 0.000000 8 H -0.000018 0.001662 0.001597 -0.000048 9 C -0.031580 -0.081516 -0.001982 0.002703 10 H -0.000586 0.001646 -0.000048 -0.000056 11 H -0.000261 0.001727 0.000226 -0.000059 12 C 0.405019 0.538665 -0.054953 -0.049488 13 H 0.444419 -0.040285 0.001802 -0.001653 14 C -0.040285 5.301803 0.409791 0.394757 15 H 0.001802 0.409791 0.449451 -0.017924 16 H -0.001653 0.394757 -0.017924 0.461246 Mulliken atomic charges: 1 1 C -0.272209 2 H 0.220807 3 C -0.401399 4 H 0.208381 5 H 0.249172 6 C -0.462624 7 H 0.230628 8 H 0.227242 9 C -0.462624 10 H 0.230628 11 H 0.227242 12 C -0.272208 13 H 0.220807 14 C -0.401399 15 H 0.249172 16 H 0.208381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051401 3 C 0.056154 6 C -0.004753 9 C -0.004753 12 C -0.051401 14 C 0.056154 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 556.3910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1438 Z= 0.0000 Tot= 0.1438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5318 YY= -37.6962 ZZ= -39.1314 XY= 0.0000 XZ= 2.6848 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7454 YY= 1.0903 ZZ= -0.3449 XY= 0.0000 XZ= 2.6848 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6056 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.0243 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.3498 YYZ= 0.0000 XYZ= 1.1848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.0644 YYYY= -261.0403 ZZZZ= -137.3138 XXXY= 0.0000 XXXZ= 18.4114 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.1470 ZZZY= 0.0000 XXYY= -95.1901 XXZZ= -85.2393 YYZZ= -67.9206 XXYZ= 0.0000 YYXZ= -4.1525 ZZXY= 0.0000 N-N= 2.338396925140D+02 E-N=-1.006108318463D+03 KE= 2.313504779110D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.019535532 0.005361313 -0.048632182 2 1 0.001329832 -0.000563889 0.004611924 3 6 -0.026139136 0.003957325 0.053590858 4 1 -0.000628248 0.002146032 -0.004004170 5 1 -0.005974844 0.019899818 0.000132323 6 6 -0.007885164 0.018553202 -0.016598197 7 1 -0.007554370 -0.002776830 0.008188371 8 1 0.005650694 -0.004141698 0.009007817 9 6 0.024815540 0.008128750 0.000089439 10 1 -0.001427493 -0.011378327 0.000569752 11 1 -0.010007455 -0.002724395 -0.004759600 12 6 0.035922744 0.020464535 0.032653140 13 1 -0.003159005 -0.002319048 -0.002828174 14 6 -0.006405157 -0.055246027 -0.021857261 15 1 0.017366471 -0.001947386 -0.011239975 16 1 0.003631123 0.002586625 0.001075935 ------------------------------------------------------------------- Cartesian Forces: Max 0.055246027 RMS 0.017988911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119508069 RMS 0.035470847 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 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 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=-2.17877988D-01 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.31404341 RMS(Int)= 0.01556610 Iteration 2 RMS(Cart)= 0.03219091 RMS(Int)= 0.00100159 Iteration 3 RMS(Cart)= 0.00056167 RMS(Int)= 0.00097249 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00097249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R2 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R3 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R4 2.02201 0.00300 0.00000 0.00247 0.00247 2.02447 R5 2.02201 -0.01376 0.00000 -0.01130 -0.01130 2.01071 R6 2.02201 0.01117 0.00000 0.00917 0.00917 2.03118 R7 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R8 2.91018 0.02911 0.00000 0.02804 0.02804 2.93822 R9 2.02201 0.01117 0.00000 0.00917 0.00917 2.03118 R10 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R11 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R12 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R13 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R14 2.02201 -0.01376 0.00000 -0.01130 -0.01130 2.01071 R15 2.02201 0.00300 0.00000 0.00247 0.00247 2.02447 A1 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A2 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A3 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A4 2.09440 -0.00525 0.00000 -0.00674 -0.00675 2.08764 A5 2.09440 0.01743 0.00000 0.02235 0.02233 2.11673 A6 2.09440 -0.01217 0.00000 -0.01561 -0.01562 2.07877 A7 1.91063 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A8 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A9 1.91063 0.11951 0.00000 0.13547 0.13547 2.04611 A10 1.91063 0.01353 0.00000 0.00450 0.00314 1.91378 A11 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A12 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 A13 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A14 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 A15 1.91063 0.11951 0.00000 0.13547 0.13547 2.04611 A16 1.91063 0.01353 0.00000 0.00450 0.00314 1.91378 A17 1.91063 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A18 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A19 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A20 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A21 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A22 2.09440 0.01743 0.00000 0.02235 0.02233 2.11673 A23 2.09440 -0.00525 0.00000 -0.00674 -0.00675 2.08764 A24 2.09440 -0.01217 0.00000 -0.01561 -0.01562 2.07877 D1 0.00000 0.00644 0.00000 0.01363 0.01367 0.01368 D2 -3.14159 0.01156 0.00000 0.02377 0.02382 -3.11778 D3 -3.14159 -0.00741 0.00000 -0.01556 -0.01560 3.12600 D4 0.00000 -0.00229 0.00000 -0.00541 -0.00546 -0.00545 D5 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D6 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D7 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D8 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D9 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D10 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D11 3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D12 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D13 1.04720 0.05897 0.00000 0.11120 0.10996 1.15716 D14 -1.04720 0.02428 0.00000 0.04943 0.04943 -0.99777 D15 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D16 3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D17 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D18 3.14159 -0.01921 0.00000 -0.01972 -0.01849 3.12310 D19 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D20 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D21 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D22 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D23 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D24 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D25 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D26 0.00000 -0.00229 0.00000 -0.00541 -0.00546 -0.00546 D27 3.14159 -0.00741 0.00000 -0.01556 -0.01560 3.12599 D28 3.14159 0.01156 0.00000 0.02377 0.02382 -3.11778 D29 0.00000 0.00644 0.00000 0.01363 0.01367 0.01367 Item Value Threshold Converged? Maximum Force 0.119508 0.000450 NO RMS Force 0.035471 0.000300 NO Maximum Displacement 0.861986 0.001800 NO RMS Displacement 0.321970 0.001200 NO Predicted change in Energy=-9.528530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813634 3.120744 -0.405721 2 1 0 -0.949578 3.739789 0.457969 3 6 0 -0.863080 3.714667 -1.607918 4 1 0 -1.021142 4.772444 -1.669697 5 1 0 -0.757278 3.153860 -2.505939 6 6 0 -0.611490 1.598443 -0.158020 7 1 0 -1.505937 1.282644 0.347492 8 1 0 0.238789 1.440732 0.479639 9 6 0 -0.406244 0.695431 -1.407006 10 1 0 -0.361981 -0.328630 -1.083514 11 1 0 -1.265563 0.838897 -2.035851 12 6 0 0.895685 0.906355 -2.231693 13 1 0 1.030491 0.285516 -3.094274 14 6 0 1.873678 1.775790 -1.934911 15 1 0 1.811911 2.405999 -1.079832 16 1 0 2.739470 1.833367 -2.563228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071289 0.000000 3 C 1.341815 2.067850 0.000000 4 H 2.090170 2.366107 1.071305 0.000000 5 H 2.101234 3.027382 1.064020 1.840852 0.000000 6 C 1.555512 2.253688 2.577577 3.539388 2.820159 7 H 2.103622 2.521766 3.186162 4.059900 3.493423 8 H 2.171151 2.588117 3.277619 4.160214 3.583383 9 C 2.655312 3.611297 3.060204 4.131482 2.715650 10 H 3.544231 4.390157 4.107839 5.176781 3.782497 11 H 2.840491 3.838511 2.935161 3.958106 2.416277 12 C 3.340578 4.320605 3.371789 4.351633 2.803351 13 H 4.320605 5.335833 4.189742 5.135284 3.430693 14 C 3.371790 4.189743 3.369868 4.174956 3.024413 15 H 2.803350 3.430693 3.024411 3.738207 3.032129 16 H 4.351635 5.135286 4.174958 4.855798 3.738212 6 7 8 9 10 6 C 0.000000 7 H 1.074852 0.000000 8 H 1.074457 1.756851 0.000000 9 C 1.554839 2.152302 2.128608 0.000000 10 H 2.152302 2.439798 2.436189 1.074852 0.000000 11 H 2.128608 2.436188 2.992152 1.074457 1.756851 12 C 2.655312 3.544231 2.840491 1.555512 2.103622 13 H 3.611297 4.390157 3.838511 2.253688 2.521766 14 C 3.060205 4.107840 2.935162 2.577577 3.186162 15 H 2.715650 3.782498 2.416278 2.820159 3.493424 16 H 4.131483 5.176781 3.958106 3.539388 4.059899 11 12 13 14 15 11 H 0.000000 12 C 2.171151 0.000000 13 H 2.588117 1.071289 0.000000 14 C 3.277620 1.341815 2.067850 0.000000 15 H 3.583382 2.101234 3.027382 1.064020 0.000000 16 H 4.160215 2.090170 2.366107 1.071305 1.840852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638509 -0.067684 -0.324275 2 1 0 -2.477027 -0.066486 -0.991018 3 6 0 -1.577243 -1.045359 0.592712 4 1 0 -2.346278 -1.790533 0.624231 5 1 0 -0.782413 -1.091725 1.298570 6 6 0 -0.611622 1.090290 -0.479895 7 1 0 -1.180765 1.985455 -0.306511 8 1 0 -0.218922 1.099807 -1.479972 9 6 0 0.611622 1.090290 0.479895 10 1 0 1.180764 1.985455 0.306511 11 1 0 0.218922 1.099807 1.479972 12 6 0 1.638509 -0.067684 0.324275 13 1 0 2.477027 -0.066485 0.991018 14 6 0 1.577243 -1.045359 -0.592712 15 1 0 0.782413 -1.091727 -1.298568 16 1 0 2.346281 -1.790530 -0.624233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9859713 2.6886074 2.1518732 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 222.1530844816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.680399390 A.U. after 12 cycles Convg = 0.7508D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004495973 -0.003516050 -0.037032937 2 1 0.001264593 -0.003011441 0.006405463 3 6 -0.002461848 -0.015430997 0.037167188 4 1 -0.000783448 0.001034737 -0.003893126 5 1 0.002319975 0.001027555 -0.005979464 6 6 0.005752239 0.018738660 -0.014834387 7 1 -0.003009551 -0.008686012 0.006328513 8 1 0.002427385 0.002688816 0.010535968 9 6 0.016684926 0.016621764 -0.007043973 10 1 -0.007304752 -0.007569024 0.003728859 11 1 -0.004054937 -0.005253781 -0.008948965 12 6 0.011318876 0.028439704 0.021612070 13 1 -0.005651633 -0.003902585 -0.002127567 14 6 -0.025961815 -0.029363760 -0.009451587 15 1 0.002086410 0.005916593 0.001682980 16 1 0.002877606 0.002265823 0.001850967 ------------------------------------------------------------------- Cartesian Forces: Max 0.037167188 RMS 0.012899114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030337831 RMS 0.007359550 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= -3.93D-02 DEPred=-9.53D-02 R= 4.13D-01 Trust test= 4.13D-01 RLast= 3.76D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00287 0.01222 0.01258 Eigenvalues --- 0.02681 0.02681 0.02682 0.02687 0.03583 Eigenvalues --- 0.03887 0.05285 0.05440 0.09834 0.09842 Eigenvalues --- 0.13179 0.13648 0.15939 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16072 0.21993 0.22001 Eigenvalues --- 0.22155 0.27725 0.28503 0.28519 0.37028 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52244 Eigenvalues --- 0.53930 0.85100 RFO step: Lambda=-1.30243151D-02 EMin= 2.36816199D-03 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.07575590 RMS(Int)= 0.00210975 Iteration 2 RMS(Cart)= 0.00333466 RMS(Int)= 0.00022800 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00022794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R2 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R3 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R4 2.02447 0.00136 0.00000 0.00323 0.00323 2.02770 R5 2.01071 0.00474 -0.00002 0.01363 0.01361 2.02432 R6 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R7 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R8 2.93822 -0.00652 0.00006 -0.02515 -0.02509 2.91313 R9 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R10 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R11 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R12 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R13 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R14 2.01071 0.00474 -0.00002 0.01363 0.01361 2.02432 R15 2.02447 0.00136 0.00000 0.00323 0.00323 2.02770 A1 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A2 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A3 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A4 2.08764 0.00257 -0.00001 0.01561 0.01544 2.10308 A5 2.11673 0.00257 0.00004 0.01242 0.01231 2.12904 A6 2.07877 -0.00512 -0.00003 -0.02775 -0.02794 2.05084 A7 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A8 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A9 2.04611 -0.00555 0.00027 -0.03169 -0.03138 2.01473 A10 1.91378 -0.00394 0.00001 -0.04411 -0.04363 1.87015 A11 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A12 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 A13 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A14 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 A15 2.04611 -0.00555 0.00027 -0.03169 -0.03138 2.01473 A16 1.91378 -0.00394 0.00001 -0.04411 -0.04363 1.87015 A17 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A18 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A19 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A20 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A21 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A22 2.11673 0.00257 0.00004 0.01242 0.01231 2.12904 A23 2.08764 0.00257 -0.00001 0.01561 0.01544 2.10308 A24 2.07877 -0.00512 -0.00003 -0.02774 -0.02794 2.05084 D1 0.01368 -0.00027 0.00003 -0.00325 -0.00296 0.01072 D2 -3.11778 -0.00161 0.00005 -0.03701 -0.03669 3.12872 D3 3.12600 -0.00100 -0.00003 -0.02858 -0.02888 3.09712 D4 -0.00545 -0.00233 -0.00001 -0.06234 -0.06262 -0.06807 D5 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D6 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D7 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D8 -2.06445 0.00056 0.00006 0.03189 0.03194 -2.03251 D9 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D10 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D11 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D12 -1.00146 0.00026 0.00009 0.07780 0.07760 -0.92386 D13 1.15716 0.00033 0.00022 0.09924 0.09902 1.25618 D14 -0.99777 0.00341 0.00010 0.11513 0.11581 -0.88195 D15 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D16 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D17 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D18 3.12310 0.00018 -0.00004 0.05637 0.05619 -3.10390 D19 -1.00146 0.00026 0.00009 0.07781 0.07760 -0.92386 D20 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D21 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D22 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D23 -2.06445 0.00056 0.00006 0.03189 0.03194 -2.03251 D24 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D25 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D26 -0.00546 -0.00233 -0.00001 -0.06234 -0.06262 -0.06807 D27 3.12599 -0.00100 -0.00003 -0.02858 -0.02888 3.09712 D28 -3.11778 -0.00161 0.00005 -0.03701 -0.03669 3.12871 D29 0.01367 -0.00027 0.00003 -0.00325 -0.00295 0.01072 Item Value Threshold Converged? Maximum Force 0.030338 0.000450 NO RMS Force 0.007360 0.000300 NO Maximum Displacement 0.216819 0.001800 NO RMS Displacement 0.075156 0.001200 NO Predicted change in Energy=-7.439981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792384 3.107448 -0.433115 2 1 0 -0.901479 3.702127 0.456481 3 6 0 -0.928215 3.678721 -1.609130 4 1 0 -1.135878 4.728803 -1.683716 5 1 0 -0.817082 3.130307 -2.522591 6 6 0 -0.552673 1.628994 -0.179604 7 1 0 -1.415655 1.260336 0.365533 8 1 0 0.309817 1.507129 0.466595 9 6 0 -0.407327 0.755867 -1.441719 10 1 0 -0.435334 -0.279644 -1.118062 11 1 0 -1.251627 0.906401 -2.105655 12 6 0 0.886615 0.938847 -2.216176 13 1 0 0.977970 0.316209 -3.088474 14 6 0 1.884419 1.726014 -1.880661 15 1 0 1.835326 2.372200 -1.027694 16 1 0 2.777603 1.756289 -2.474518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075605 0.000000 3 C 1.314463 2.065917 0.000000 4 H 2.076243 2.385257 1.073014 0.000000 5 H 2.089746 3.034628 1.071223 1.833175 0.000000 6 C 1.519063 2.196395 2.527045 3.494467 2.795253 7 H 2.106686 2.496997 3.159981 4.038312 3.492326 8 H 2.141342 2.507062 3.249180 4.134375 3.583272 9 C 2.587563 3.539463 2.973622 4.046427 2.640862 10 H 3.474051 4.307085 4.019047 5.088740 3.707587 11 H 2.802303 3.808311 2.834942 3.847362 2.304002 12 C 3.271265 4.239823 3.342009 4.328714 2.792664 13 H 4.239823 5.250093 4.138658 5.090450 3.385496 14 C 3.342009 4.138657 3.434779 4.263534 3.111627 15 H 2.792664 3.385496 3.111627 3.848635 3.137628 16 H 4.328714 5.090450 4.263534 4.977604 3.848636 6 7 8 9 10 6 C 0.000000 7 H 1.085275 0.000000 8 H 1.084580 1.745960 0.000000 9 C 1.541562 2.130112 2.172637 0.000000 10 H 2.130112 2.352366 2.501789 1.085275 0.000000 11 H 2.172637 2.501789 3.068461 1.084580 1.745960 12 C 2.587563 3.474051 2.802303 1.519063 2.106686 13 H 3.539463 4.307085 3.808311 2.196394 2.496996 14 C 2.973622 4.019047 2.834941 2.527045 3.159980 15 H 2.640861 3.707587 2.304001 2.795253 3.492326 16 H 4.046427 5.088740 3.847361 3.494466 4.038311 11 12 13 14 15 11 H 0.000000 12 C 2.141343 0.000000 13 H 2.507062 1.075605 0.000000 14 C 3.249180 1.314463 2.065917 0.000000 15 H 3.583272 2.089746 3.034628 1.071223 0.000000 16 H 4.134375 2.076243 2.385257 1.073014 1.833175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597000 -0.076956 -0.353392 2 1 0 -2.395259 -0.058277 -1.074058 3 6 0 -1.610149 -0.984535 0.597366 4 1 0 -2.402347 -1.706325 0.650279 5 1 0 -0.831614 -1.049856 1.330261 6 6 0 -0.572764 1.033053 -0.515795 7 1 0 -1.106019 1.971184 -0.400159 8 1 0 -0.174208 1.013900 -1.524308 9 6 0 0.572764 1.033053 0.515795 10 1 0 1.106020 1.971184 0.400159 11 1 0 0.174208 1.013900 1.524308 12 6 0 1.597000 -0.076956 0.353392 13 1 0 2.395259 -0.058277 1.074058 14 6 0 1.610149 -0.984535 -0.597366 15 1 0 0.831614 -1.049857 -1.330261 16 1 0 2.402347 -1.706325 -0.650279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2260450 2.6864649 2.2416182 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 224.9315482393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.686897310 A.U. after 11 cycles Convg = 0.2551D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001713193 -0.004255578 0.000489461 2 1 0.000588257 0.000459509 0.000853962 3 6 0.000254304 0.001808536 0.001952845 4 1 -0.000055476 0.000211317 -0.002331814 5 1 -0.000507222 0.002107824 -0.000930195 6 6 -0.004827252 0.004383223 -0.005394974 7 1 0.000075661 -0.000921151 0.003327217 8 1 0.000255730 -0.001458651 -0.000273211 9 6 0.008138203 0.000834708 0.002166522 10 1 -0.002159532 -0.002362930 -0.001295262 11 1 -0.001056998 0.000195855 0.001054531 12 6 -0.002299531 -0.002068313 0.003423251 13 1 -0.000371883 -0.000118523 -0.001064936 14 6 0.000287044 -0.000955354 -0.002480722 15 1 0.002185752 0.000537445 -0.000706501 16 1 0.001206135 0.001602083 0.001209826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008138203 RMS 0.002296589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006190651 RMS 0.002045677 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.50D-03 DEPred=-7.44D-03 R= 8.73D-01 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1531D+00 Trust test= 8.73D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00346 0.01268 0.01343 Eigenvalues --- 0.02681 0.02683 0.02683 0.02714 0.03621 Eigenvalues --- 0.04273 0.05272 0.05285 0.09667 0.09709 Eigenvalues --- 0.13086 0.13497 0.14884 0.15987 0.16000 Eigenvalues --- 0.16000 0.16064 0.16215 0.21360 0.22004 Eigenvalues --- 0.22025 0.26049 0.28519 0.28536 0.36259 Eigenvalues --- 0.37069 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.52767 Eigenvalues --- 0.53930 0.90459 RFO step: Lambda=-2.07717900D-03 EMin= 2.36824116D-03 Quartic linear search produced a step of -0.01879. Iteration 1 RMS(Cart)= 0.13919500 RMS(Int)= 0.00781744 Iteration 2 RMS(Cart)= 0.01511135 RMS(Int)= 0.00024012 Iteration 3 RMS(Cart)= 0.00011247 RMS(Int)= 0.00023111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R2 2.48398 0.00300 0.00097 -0.01713 -0.01616 2.46782 R3 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R4 2.02770 0.00038 -0.00006 0.00262 0.00256 2.03026 R5 2.02432 -0.00034 -0.00026 0.00027 0.00001 2.02433 R6 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R7 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R8 2.91313 -0.00001 0.00047 -0.00074 -0.00027 2.91286 R9 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R10 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R11 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R12 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R13 2.48398 0.00300 0.00097 -0.01713 -0.01616 2.46782 R14 2.02432 -0.00034 -0.00026 0.00027 0.00001 2.02433 R15 2.02770 0.00038 -0.00006 0.00262 0.00256 2.03026 A1 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A2 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A3 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A4 2.10308 0.00155 -0.00029 0.01277 0.01247 2.11556 A5 2.12904 0.00159 -0.00023 0.01764 0.01739 2.14643 A6 2.05084 -0.00314 0.00052 -0.03063 -0.03012 2.02072 A7 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A8 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A9 2.01473 0.00619 0.00059 0.05128 0.05159 2.06632 A10 1.87015 -0.00015 0.00082 -0.02535 -0.02472 1.84543 A11 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A12 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 A13 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A14 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 A15 2.01473 0.00619 0.00059 0.05128 0.05159 2.06632 A16 1.87015 -0.00015 0.00082 -0.02535 -0.02472 1.84543 A17 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A18 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A19 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A20 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A21 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A22 2.12904 0.00159 -0.00023 0.01764 0.01739 2.14643 A23 2.10308 0.00155 -0.00029 0.01277 0.01247 2.11556 A24 2.05084 -0.00314 0.00052 -0.03063 -0.03012 2.02072 D1 0.01072 -0.00022 0.00006 -0.03055 -0.03066 -0.01994 D2 3.12872 -0.00016 0.00069 -0.04249 -0.04196 3.08675 D3 3.09712 0.00022 0.00054 0.02132 0.02203 3.11914 D4 -0.06807 0.00028 0.00118 0.00938 0.01072 -0.05735 D5 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D6 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D7 3.13148 0.00127 0.00029 -0.05737 -0.05716 3.07432 D8 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D9 2.23106 0.00025 -0.00126 -0.10615 -0.10726 2.12379 D10 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D11 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D12 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D13 1.25618 0.00065 -0.00186 -0.04703 -0.04932 1.20686 D14 -0.88195 0.00263 -0.00218 0.01543 0.01344 -0.86851 D15 1.14867 0.00057 -0.00162 -0.02449 -0.02589 1.12278 D16 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D17 1.14867 0.00057 -0.00162 -0.02449 -0.02589 1.12278 D18 -3.10390 -0.00149 -0.00106 -0.06441 -0.06522 3.11407 D19 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D20 3.13148 0.00127 0.00029 -0.05737 -0.05716 3.07432 D21 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D22 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D23 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D24 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D25 2.23106 0.00025 -0.00126 -0.10615 -0.10727 2.12379 D26 -0.06807 0.00028 0.00118 0.00939 0.01072 -0.05735 D27 3.09712 0.00022 0.00054 0.02132 0.02203 3.11914 D28 3.12871 -0.00016 0.00069 -0.04249 -0.04196 3.08676 D29 0.01072 -0.00022 0.00006 -0.03055 -0.03066 -0.01994 Item Value Threshold Converged? Maximum Force 0.006191 0.000450 NO RMS Force 0.002046 0.000300 NO Maximum Displacement 0.470712 0.001800 NO RMS Displacement 0.145600 0.001200 NO Predicted change in Energy=-1.215623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864997 3.095423 -0.423135 2 1 0 -1.088735 3.629390 0.486708 3 6 0 -0.841352 3.757739 -1.548387 4 1 0 -1.057226 4.809725 -1.579870 5 1 0 -0.579570 3.307660 -2.484565 6 6 0 -0.617919 1.621397 -0.184445 7 1 0 -1.498256 1.237764 0.335833 8 1 0 0.210038 1.509141 0.513819 9 6 0 -0.374779 0.711934 -1.404994 10 1 0 -0.392970 -0.320483 -1.049128 11 1 0 -1.216186 0.802992 -2.090143 12 6 0 0.913543 0.878873 -2.181609 13 1 0 1.015778 0.153421 -2.972976 14 6 0 1.866183 1.755150 -2.008322 15 1 0 1.814270 2.535975 -1.276784 16 1 0 2.746272 1.749944 -2.624507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078422 0.000000 3 C 1.305914 2.054089 0.000000 4 H 2.076974 2.380111 1.074369 0.000000 5 H 2.091890 3.031702 1.071228 1.817368 0.000000 6 C 1.513530 2.168905 2.544448 3.507939 2.852280 7 H 2.104268 2.431120 3.214355 4.077172 3.617056 8 H 2.133043 2.486564 3.227120 4.108935 3.584474 9 C 2.624001 3.549623 3.084669 4.157909 2.818724 10 H 3.504724 4.294692 4.133061 5.200188 3.906240 11 H 2.856132 3.826869 3.027298 4.042222 2.614233 12 C 3.341935 4.323699 3.430524 4.438200 2.867084 13 H 4.323699 5.336735 4.297614 5.283867 3.568319 14 C 3.430524 4.297614 3.398919 4.249744 2.935779 15 H 2.867085 3.568319 2.935780 3.675227 2.790107 16 H 4.438200 5.283867 4.249744 4.992006 3.675226 6 7 8 9 10 6 C 0.000000 7 H 1.092179 0.000000 8 H 1.088893 1.738847 0.000000 9 C 1.541421 2.137563 2.158563 0.000000 10 H 2.137563 2.359641 2.480715 1.092179 0.000000 11 H 2.158563 2.480715 3.051783 1.088893 1.738847 12 C 2.624001 3.504724 2.856132 1.513530 2.104268 13 H 3.549623 4.294692 3.826869 2.168905 2.431120 14 C 3.084669 4.133061 3.027298 2.544448 3.214355 15 H 2.818724 3.906240 2.614232 2.852280 3.617055 16 H 4.157909 5.200188 4.042222 3.507939 4.077172 11 12 13 14 15 11 H 0.000000 12 C 2.133043 0.000000 13 H 2.486564 1.078422 0.000000 14 C 3.227120 1.305914 2.054089 0.000000 15 H 3.584474 2.091890 3.031702 1.071228 0.000000 16 H 4.108935 2.076974 2.380111 1.074369 1.817368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648673 -0.031087 0.272048 2 1 0 2.508120 0.096845 0.910779 3 6 0 1.613830 -1.059026 -0.532650 4 1 0 2.428142 -1.758384 -0.578066 5 1 0 0.774394 -1.279999 -1.160383 6 6 0 0.621507 1.065248 0.455768 7 1 0 1.142647 2.011316 0.293828 8 1 0 0.300181 1.079410 1.496073 9 6 0 -0.621507 1.065248 -0.455768 10 1 0 -1.142647 2.011316 -0.293828 11 1 0 -0.300181 1.079410 -1.496073 12 6 0 -1.648673 -0.031087 -0.272048 13 1 0 -2.508120 0.096845 -0.910779 14 6 0 -1.613830 -1.059026 0.532650 15 1 0 -0.774394 -1.279999 1.160383 16 1 0 -2.428142 -1.758384 0.578065 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1818396 2.6751804 2.1071197 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 223.4438473677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.685973897 A.U. after 12 cycles Convg = 0.8675D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000721402 -0.005427564 0.013881581 2 1 -0.001394213 0.000241684 -0.000832125 3 6 0.000880211 0.006504401 -0.012840763 4 1 0.000106837 -0.000273175 0.000541544 5 1 -0.001540777 -0.001756855 -0.000529798 6 6 0.001271286 -0.002517694 0.001776279 7 1 0.002609724 0.000299969 -0.001195555 8 1 -0.000103346 0.001058609 -0.001208232 9 6 -0.003268592 -0.000630065 0.000171324 10 1 -0.000693727 0.002719598 -0.000672721 11 1 0.001340534 0.000891150 0.000001863 12 6 -0.010358650 -0.009760407 -0.004484414 13 1 0.001303121 -0.000385189 0.000920906 14 6 0.009787042 0.010306834 0.002439241 15 1 -0.000169892 -0.000939056 0.002197814 16 1 -0.000490963 -0.000332239 -0.000166946 ------------------------------------------------------------------- Cartesian Forces: Max 0.013881581 RMS 0.004385062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013313446 RMS 0.002956868 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 9.23D-04 DEPred=-1.22D-03 R=-7.60D-01 Trust test=-7.60D-01 RLast= 3.98D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00237 0.00655 0.01275 0.01868 Eigenvalues --- 0.02681 0.02683 0.02685 0.02829 0.03318 Eigenvalues --- 0.04738 0.05180 0.05345 0.10162 0.10183 Eigenvalues --- 0.13392 0.14087 0.14491 0.16000 0.16000 Eigenvalues --- 0.16000 0.16069 0.16076 0.21532 0.22000 Eigenvalues --- 0.22029 0.26076 0.28519 0.28520 0.36558 Eigenvalues --- 0.37090 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.53930 Eigenvalues --- 0.55771 0.88907 RFO step: Lambda=-1.23623282D-03 EMin= 2.24020814D-03 Quartic linear search produced a step of -0.66713. Iteration 1 RMS(Cart)= 0.14151398 RMS(Int)= 0.00700818 Iteration 2 RMS(Cart)= 0.01099950 RMS(Int)= 0.00030729 Iteration 3 RMS(Cart)= 0.00004198 RMS(Int)= 0.00030573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R2 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R3 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R4 2.03026 -0.00030 -0.00171 0.00073 -0.00097 2.02929 R5 2.02433 0.00082 -0.00001 0.00298 0.00298 2.02731 R6 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R7 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R8 2.91286 -0.00183 0.00018 -0.01061 -0.01043 2.90244 R9 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R10 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R11 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R12 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R13 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R14 2.02433 0.00082 -0.00001 0.00298 0.00298 2.02731 R15 2.03026 -0.00030 -0.00171 0.00073 -0.00097 2.02929 A1 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A2 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A3 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A4 2.11556 0.00004 -0.00832 0.01580 0.00745 2.12300 A5 2.14643 -0.00110 -0.01160 0.00492 -0.00672 2.13971 A6 2.02072 0.00110 0.02009 -0.02044 -0.00037 2.02034 A7 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A8 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A9 2.06632 -0.00564 -0.03442 -0.00560 -0.04000 2.02632 A10 1.84543 -0.00045 0.01649 -0.02003 -0.00344 1.84199 A11 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A12 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 A13 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A14 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 A15 2.06632 -0.00564 -0.03442 -0.00560 -0.04000 2.02632 A16 1.84543 -0.00045 0.01649 -0.02003 -0.00344 1.84200 A17 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A18 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A19 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A20 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A21 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A22 2.14643 -0.00110 -0.01160 0.00492 -0.00672 2.13971 A23 2.11556 0.00004 -0.00832 0.01580 0.00745 2.12300 A24 2.02072 0.00110 0.02009 -0.02044 -0.00037 2.02034 D1 -0.01994 0.00066 0.02045 -0.02497 -0.00439 -0.02433 D2 3.08675 0.00219 0.02799 -0.01520 0.01291 3.09967 D3 3.11914 -0.00041 -0.01469 0.02688 0.01206 3.13120 D4 -0.05735 0.00112 -0.00715 0.03664 0.02936 -0.02799 D5 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02352 D6 -1.02019 -0.00052 0.03783 0.00955 0.04753 -0.97266 D7 3.07432 0.00016 0.03814 0.04842 0.08642 -3.12245 D8 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D9 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15563 D10 -0.06489 0.00118 0.07186 -0.00083 0.07073 0.00584 D11 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D12 -0.98113 0.00170 0.03821 0.07775 0.11606 -0.86507 D13 1.20686 0.00150 0.03290 0.04508 0.07862 1.28548 D14 -0.86851 -0.00011 -0.00897 0.15280 0.14363 -0.72489 D15 1.12278 0.00090 0.01727 0.13161 0.14856 1.27134 D16 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D17 1.12278 0.00090 0.01727 0.13161 0.14856 1.27134 D18 3.11407 0.00191 0.04351 0.11042 0.15350 -3.01562 D19 -0.98113 0.00170 0.03821 0.07775 0.11606 -0.86507 D20 3.07432 0.00016 0.03814 0.04842 0.08642 -3.12245 D21 -0.06489 0.00118 0.07186 -0.00083 0.07073 0.00584 D22 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02352 D23 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D24 -1.02019 -0.00052 0.03783 0.00955 0.04753 -0.97266 D25 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15563 D26 -0.05735 0.00112 -0.00715 0.03664 0.02936 -0.02798 D27 3.11914 -0.00041 -0.01469 0.02688 0.01206 3.13120 D28 3.08676 0.00219 0.02799 -0.01520 0.01291 3.09967 D29 -0.01994 0.00066 0.02045 -0.02497 -0.00439 -0.02433 Item Value Threshold Converged? Maximum Force 0.013313 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.457396 0.001800 NO RMS Displacement 0.142787 0.001200 NO Predicted change in Energy=-9.437478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832693 3.096167 -0.434938 2 1 0 -0.925675 3.682454 0.465005 3 6 0 -0.942090 3.694193 -1.607479 4 1 0 -1.143262 4.746050 -1.686761 5 1 0 -0.821613 3.171272 -2.536429 6 6 0 -0.565516 1.629113 -0.184756 7 1 0 -1.381786 1.227335 0.414595 8 1 0 0.322624 1.533747 0.432249 9 6 0 -0.397927 0.750323 -1.433210 10 1 0 -0.498962 -0.293539 -1.138108 11 1 0 -1.224633 0.942507 -2.110118 12 6 0 0.901527 0.910104 -2.189590 13 1 0 0.973521 0.290739 -3.069067 14 6 0 1.902307 1.716867 -1.886225 15 1 0 1.873016 2.383493 -1.046189 16 1 0 2.795255 1.755223 -2.481485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078089 0.000000 3 C 1.320779 2.072583 0.000000 4 H 2.094190 2.410120 1.073853 0.000000 5 H 2.102862 3.046431 1.072804 1.818054 0.000000 6 C 1.512025 2.183601 2.535844 3.507864 2.823864 7 H 2.125027 2.497637 3.219861 4.105356 3.577880 8 H 2.127892 2.485209 3.229166 4.117999 3.578242 9 C 2.586223 3.532581 2.998808 4.072548 2.693992 10 H 3.477921 4.308199 4.039638 5.110147 3.750243 11 H 2.756465 3.771995 2.811450 3.827897 2.304682 12 C 3.296240 4.251055 3.389532 4.375898 2.863982 13 H 4.251055 5.253603 4.170048 5.122630 3.435648 14 C 3.389532 4.170048 3.475358 4.300143 3.155598 15 H 2.863982 3.435648 3.155598 3.884578 3.178432 16 H 4.375898 5.122630 4.300143 5.008847 3.884578 6 7 8 9 10 6 C 0.000000 7 H 1.089469 0.000000 8 H 1.085625 1.731824 0.000000 9 C 1.535903 2.147068 2.147762 0.000000 10 H 2.147068 2.345916 2.545584 1.089469 0.000000 11 H 2.147762 2.545584 3.034336 1.085625 1.731824 12 C 2.586224 3.477921 2.756465 1.512025 2.125028 13 H 3.532581 4.308199 3.771995 2.183601 2.497637 14 C 2.998808 4.039639 2.811450 2.535844 3.219861 15 H 2.693992 3.750243 2.304682 2.823864 3.577880 16 H 4.072548 5.110148 3.827897 3.507864 4.105356 11 12 13 14 15 11 H 0.000000 12 C 2.127892 0.000000 13 H 2.485209 1.078089 0.000000 14 C 3.229166 1.320779 2.072583 0.000000 15 H 3.578241 2.102862 3.046431 1.072804 0.000000 16 H 4.117999 2.094190 2.410120 1.073853 1.818054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611797 -0.055898 0.344107 2 1 0 2.390053 -0.033799 1.089831 3 6 0 1.636294 -0.994443 -0.584866 4 1 0 2.424122 -1.722819 -0.629103 5 1 0 0.870253 -1.090453 -1.329763 6 6 0 0.573884 1.030995 0.510300 7 1 0 1.076085 1.996833 0.466768 8 1 0 0.153972 0.966311 1.509335 9 6 0 -0.573884 1.030995 -0.510300 10 1 0 -1.076084 1.996834 -0.466769 11 1 0 -0.153972 0.966311 -1.509335 12 6 0 -1.611797 -0.055898 -0.344107 13 1 0 -2.390053 -0.033799 -1.089831 14 6 0 -1.636294 -0.994443 0.584866 15 1 0 -0.870253 -1.090453 1.329763 16 1 0 -2.424122 -1.722818 0.629103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2264984 2.6477936 2.2029249 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 224.2331061565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.687312561 A.U. after 12 cycles Convg = 0.5185D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000659812 0.004565954 -0.004561721 2 1 -0.001650809 0.000082828 -0.001165354 3 6 -0.000438518 -0.002700229 0.004501977 4 1 0.000232668 -0.000139602 0.001311738 5 1 -0.000337360 -0.000140609 0.000989925 6 6 0.001885826 -0.002559570 0.002220561 7 1 -0.000144636 0.001561672 -0.001708555 8 1 0.000618729 0.000475255 0.001109937 9 6 -0.003831145 -0.000506167 -0.000323721 10 1 0.001940819 0.001269025 -0.000042878 11 1 -0.000490024 -0.000272389 -0.001235457 12 6 0.004889318 0.004179260 -0.000849128 13 1 0.001477640 -0.000355733 0.001334208 14 6 -0.003658393 -0.003756407 -0.000507099 15 1 -0.000350092 -0.000942768 -0.000319615 16 1 -0.000803836 -0.000760521 -0.000754817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889318 RMS 0.002032038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007344556 RMS 0.001698484 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -4.15D-04 DEPred=-9.44D-04 R= 4.40D-01 Trust test= 4.40D-01 RLast= 3.83D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.01078 0.01270 0.01812 Eigenvalues --- 0.02681 0.02682 0.02688 0.02737 0.03537 Eigenvalues --- 0.05148 0.05201 0.05456 0.09808 0.09984 Eigenvalues --- 0.13166 0.14201 0.14931 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16094 0.21522 0.21973 Eigenvalues --- 0.22000 0.26107 0.28519 0.28653 0.36587 Eigenvalues --- 0.37076 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37587 0.53930 Eigenvalues --- 0.61252 0.92970 RFO step: Lambda=-3.29152233D-04 EMin= 2.28306142D-03 Quartic linear search produced a step of -0.36354. Iteration 1 RMS(Cart)= 0.03999177 RMS(Int)= 0.00091791 Iteration 2 RMS(Cart)= 0.00098685 RMS(Int)= 0.00008032 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R2 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R3 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R4 2.02929 -0.00028 -0.00058 0.00008 -0.00050 2.02879 R5 2.02731 -0.00083 -0.00109 -0.00040 -0.00148 2.02582 R6 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R7 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R8 2.90244 0.00276 0.00389 0.00213 0.00602 2.90846 R9 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R10 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R11 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R12 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R13 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R14 2.02731 -0.00083 -0.00109 -0.00040 -0.00148 2.02582 R15 2.02929 -0.00028 -0.00058 0.00008 -0.00050 2.02879 A1 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A2 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A3 2.21535 0.00136 -0.00553 0.00719 0.00167 2.21702 A4 2.12300 -0.00137 -0.00724 0.00065 -0.00660 2.11641 A5 2.13971 0.00012 -0.00388 0.00290 -0.00098 2.13874 A6 2.02034 0.00125 0.01108 -0.00347 0.00762 2.02796 A7 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A8 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A9 2.02632 0.00299 -0.00421 0.00959 0.00550 2.03182 A10 1.84199 0.00072 0.01024 -0.00293 0.00723 1.84923 A11 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A12 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 A13 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A14 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 A15 2.02632 0.00299 -0.00421 0.00959 0.00550 2.03182 A16 1.84200 0.00072 0.01024 -0.00293 0.00723 1.84923 A17 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A18 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A19 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A20 2.21535 0.00136 -0.00553 0.00719 0.00167 2.21702 A21 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A22 2.13971 0.00012 -0.00388 0.00290 -0.00098 2.13874 A23 2.12300 -0.00137 -0.00724 0.00065 -0.00660 2.11641 A24 2.02034 0.00125 0.01108 -0.00347 0.00762 2.02796 D1 -0.02433 0.00068 0.01274 0.01098 0.02371 -0.00062 D2 3.09967 0.00078 0.01056 0.01688 0.02743 3.12710 D3 3.13120 -0.00030 -0.01239 -0.00439 -0.01678 3.11442 D4 -0.02799 -0.00021 -0.01457 0.00151 -0.01306 -0.04104 D5 1.02352 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D6 -0.97266 0.00031 0.00334 -0.05886 -0.05554 -1.02819 D7 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D8 -2.13139 0.00049 0.03594 -0.05126 -0.01523 -2.14662 D9 2.15563 0.00123 0.02742 -0.04422 -0.01680 2.13883 D10 0.00584 -0.00040 0.01345 -0.05064 -0.03726 -0.03142 D11 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D12 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D13 1.28548 0.00191 -0.01065 0.02664 0.01612 1.30161 D14 -0.72489 -0.00107 -0.05710 0.02175 -0.03547 -0.76035 D15 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D16 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D17 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D18 -3.01562 -0.00029 -0.03209 0.01379 -0.01832 -3.03394 D19 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D20 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D21 0.00584 -0.00040 0.01345 -0.05064 -0.03726 -0.03142 D22 1.02352 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D23 -2.13139 0.00049 0.03595 -0.05126 -0.01523 -2.14662 D24 -0.97266 0.00031 0.00334 -0.05887 -0.05554 -1.02819 D25 2.15563 0.00123 0.02742 -0.04422 -0.01680 2.13883 D26 -0.02798 -0.00021 -0.01457 0.00151 -0.01306 -0.04104 D27 3.13120 -0.00030 -0.01239 -0.00439 -0.01678 3.11442 D28 3.09967 0.00078 0.01056 0.01688 0.02743 3.12710 D29 -0.02433 0.00068 0.01274 0.01098 0.02371 -0.00062 Item Value Threshold Converged? Maximum Force 0.007345 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.146613 0.001800 NO RMS Displacement 0.039841 0.001200 NO Predicted change in Energy=-3.685753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840029 3.100935 -0.424393 2 1 0 -1.003259 3.669234 0.476140 3 6 0 -0.922913 3.712387 -1.587575 4 1 0 -1.149384 4.759870 -1.651471 5 1 0 -0.758511 3.206176 -2.518137 6 6 0 -0.562613 1.631667 -0.184206 7 1 0 -1.390302 1.233784 0.399116 8 1 0 0.318911 1.534187 0.443215 9 6 0 -0.397947 0.752313 -1.436571 10 1 0 -0.482895 -0.288090 -1.129991 11 1 0 -1.227104 0.932320 -2.115053 12 6 0 0.904307 0.898154 -2.195691 13 1 0 1.001820 0.226288 -3.032144 14 6 0 1.895958 1.718888 -1.918638 15 1 0 1.855139 2.419861 -1.108579 16 1 0 2.792918 1.728074 -2.508527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077297 0.000000 3 C 1.316714 2.065729 0.000000 4 H 2.086501 2.395323 1.073588 0.000000 5 H 2.097971 3.039740 1.072019 1.821498 0.000000 6 C 1.514397 2.186756 2.535480 3.504685 2.822178 7 H 2.113580 2.467215 3.210742 4.086102 3.577689 8 H 2.133210 2.511502 3.226576 4.116871 3.567351 9 C 2.595374 3.540239 3.010056 4.083057 2.705779 10 H 3.480072 4.302423 4.050533 5.118403 3.769988 11 H 2.776878 3.775591 2.845969 3.856305 2.356370 12 C 3.321512 4.296088 3.410051 4.407569 2.862849 13 H 4.296088 5.308698 4.236068 5.204546 3.498958 14 C 3.410051 4.236068 3.468383 4.311967 3.101231 15 H 2.862848 3.498958 3.101231 3.846755 3.071858 16 H 4.407569 5.204546 4.311967 5.046590 3.846756 6 7 8 9 10 6 C 0.000000 7 H 1.087954 0.000000 8 H 1.086390 1.735971 0.000000 9 C 1.539089 2.141572 2.158427 0.000000 10 H 2.141572 2.340439 2.537432 1.087954 0.000000 11 H 2.158427 2.537432 3.049122 1.086390 1.735971 12 C 2.595374 3.480072 2.776878 1.514397 2.113580 13 H 3.540239 4.302423 3.775591 2.186756 2.467215 14 C 3.010056 4.050533 2.845969 2.535480 3.210742 15 H 2.705779 3.769988 2.356370 2.822178 3.577689 16 H 4.083057 5.118403 3.856305 3.504685 4.086102 11 12 13 14 15 11 H 0.000000 12 C 2.133210 0.000000 13 H 2.511502 1.077297 0.000000 14 C 3.226576 1.316714 2.065729 0.000000 15 H 3.567351 2.097971 3.039740 1.072019 0.000000 16 H 4.116871 2.086501 2.395323 1.073588 1.821498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627387 -0.048547 -0.331246 2 1 0 -2.448262 0.020647 -1.025468 3 6 0 -1.636710 -1.005396 0.573237 4 1 0 -2.443606 -1.711360 0.629132 5 1 0 -0.844088 -1.135517 1.283197 6 6 0 -0.579379 1.030513 -0.506477 7 1 0 -1.084987 1.991437 -0.438425 8 1 0 -0.177302 0.975376 -1.514216 9 6 0 0.579379 1.030513 0.506477 10 1 0 1.084987 1.991437 0.438425 11 1 0 0.177302 0.975376 1.514216 12 6 0 1.627387 -0.048547 0.331246 13 1 0 2.448262 0.020647 1.025468 14 6 0 1.636710 -1.005396 -0.573237 15 1 0 0.844088 -1.135518 -1.283196 16 1 0 2.443606 -1.711360 -0.629132 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2574208 2.6346402 2.1771596 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 224.0126518474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.687680287 A.U. after 13 cycles Convg = 0.2055D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001016606 0.000583352 -0.001014629 2 1 0.000245644 0.000062185 -0.000159441 3 6 -0.000428953 -0.000451921 0.000796109 4 1 0.000120128 0.000034835 0.000245906 5 1 0.000085787 0.000036159 0.000189623 6 6 0.000330875 -0.000180979 0.000238343 7 1 0.000002888 0.000293197 -0.000217745 8 1 0.000286400 -0.000085184 0.000009811 9 6 -0.000415101 0.000048243 -0.000156217 10 1 0.000302576 0.000188201 -0.000080108 11 1 -0.000222097 0.000186529 -0.000072517 12 6 0.001418948 0.000050734 0.000622307 13 1 -0.000020535 0.000292572 -0.000060054 14 6 -0.000435838 -0.000910957 0.000047139 15 1 -0.000104785 -0.000066106 -0.000171095 16 1 -0.000149333 -0.000080860 -0.000217430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418948 RMS 0.000411169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001250881 RMS 0.000388687 Search for a local minimum. Step number 6 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 4 3 5 6 DE= -3.68D-04 DEPred=-3.69D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.2426D-01 5.6920D-01 Trust test= 9.98D-01 RLast= 1.90D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.01266 0.01326 0.01889 Eigenvalues --- 0.02665 0.02681 0.02682 0.02905 0.03514 Eigenvalues --- 0.05112 0.05205 0.05490 0.09853 0.10023 Eigenvalues --- 0.13193 0.14417 0.14843 0.15997 0.16000 Eigenvalues --- 0.16000 0.16053 0.16077 0.21568 0.21996 Eigenvalues --- 0.22001 0.26049 0.28519 0.28688 0.36597 Eigenvalues --- 0.37080 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37333 0.53930 Eigenvalues --- 0.60904 0.81571 RFO step: Lambda=-5.58556623D-05 EMin= 2.20395144D-03 Quartic linear search produced a step of 0.00830. Iteration 1 RMS(Cart)= 0.00995782 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00011696 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R2 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R3 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R4 2.02879 -0.00001 0.00000 -0.00012 -0.00012 2.02867 R5 2.02582 -0.00017 -0.00001 -0.00011 -0.00012 2.02570 R6 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R7 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R8 2.90846 0.00028 0.00005 0.00017 0.00022 2.90867 R9 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R10 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R11 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R12 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R13 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R14 2.02582 -0.00017 -0.00001 -0.00011 -0.00012 2.02570 R15 2.02879 -0.00001 0.00000 -0.00012 -0.00012 2.02867 A1 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A2 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A3 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A4 2.11641 -0.00027 -0.00005 -0.00132 -0.00139 2.11502 A5 2.13874 0.00006 -0.00001 -0.00048 -0.00050 2.13824 A6 2.02796 0.00021 0.00006 0.00169 0.00174 2.02971 A7 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A8 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A9 2.03182 0.00085 0.00005 -0.00146 -0.00142 2.03040 A10 1.84923 0.00020 0.00006 0.00222 0.00228 1.85151 A11 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A12 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 A13 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A14 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 A15 2.03182 0.00085 0.00005 -0.00146 -0.00142 2.03040 A16 1.84923 0.00020 0.00006 0.00222 0.00228 1.85151 A17 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A18 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A19 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A20 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A21 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A22 2.13874 0.00006 -0.00001 -0.00048 -0.00050 2.13824 A23 2.11641 -0.00027 -0.00005 -0.00132 -0.00139 2.11502 A24 2.02796 0.00021 0.00006 0.00169 0.00174 2.02971 D1 -0.00062 0.00010 0.00020 -0.00121 -0.00101 -0.00163 D2 3.12710 -0.00011 0.00023 -0.01068 -0.01045 3.11665 D3 3.11442 0.00014 -0.00014 0.01188 0.01174 3.12616 D4 -0.04104 -0.00007 -0.00011 0.00241 0.00230 -0.03874 D5 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D6 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D7 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D8 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D9 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D10 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D11 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D12 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D13 1.30161 0.00084 0.00013 0.02621 0.02635 1.32795 D14 -0.76035 -0.00002 -0.00029 0.01563 0.01534 -0.74501 D15 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D16 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D17 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D18 -3.03394 -0.00006 -0.00015 0.02148 0.02133 -3.01261 D19 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D20 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D21 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D22 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D23 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D24 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D25 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D26 -0.04104 -0.00007 -0.00011 0.00241 0.00230 -0.03874 D27 3.11442 0.00014 -0.00014 0.01188 0.01174 3.12616 D28 3.12710 -0.00011 0.00023 -0.01068 -0.01045 3.11665 D29 -0.00062 0.00010 0.00020 -0.00121 -0.00101 -0.00163 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.028301 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-2.812957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850329 3.100681 -0.423246 2 1 0 -1.015089 3.668362 0.477091 3 6 0 -0.931741 3.713218 -1.584749 4 1 0 -1.159429 4.760526 -1.646062 5 1 0 -0.756640 3.210096 -2.514963 6 6 0 -0.557575 1.633848 -0.185015 7 1 0 -1.378694 1.231818 0.403697 8 1 0 0.330376 1.542131 0.434742 9 6 0 -0.398806 0.756716 -1.439837 10 1 0 -0.492679 -0.283250 -1.136350 11 1 0 -1.224027 0.947296 -2.120762 12 6 0 0.909277 0.890008 -2.191641 13 1 0 1.007277 0.217115 -3.026881 14 6 0 1.900152 1.710755 -1.916945 15 1 0 1.855502 2.419462 -1.113932 16 1 0 2.796521 1.717264 -2.507655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077039 0.000000 3 C 1.315644 2.064011 0.000000 4 H 2.084684 2.391952 1.073525 0.000000 5 H 2.096671 3.037958 1.071956 1.822378 0.000000 6 C 1.514615 2.187910 2.534371 3.503284 2.820078 7 H 2.110842 2.464618 3.211079 4.086731 3.580378 8 H 2.135249 2.516532 3.222562 4.111853 3.558718 9 C 2.594514 3.540070 3.007644 4.080634 2.702409 10 H 3.476697 4.300156 4.045441 5.113124 3.764800 11 H 2.767360 3.767850 2.832502 3.843207 2.343952 12 C 3.333243 4.306340 3.424643 4.422456 2.874478 13 H 4.306340 5.317790 4.249973 5.219565 3.511609 14 C 3.424643 4.249973 3.484227 4.328455 3.108729 15 H 2.874478 3.511609 3.108729 3.854031 3.067780 16 H 4.422456 5.219565 4.328455 5.064911 3.854031 6 7 8 9 10 6 C 0.000000 7 H 1.087403 0.000000 8 H 1.086724 1.737291 0.000000 9 C 1.539203 2.141148 2.159312 0.000000 10 H 2.141148 2.334994 2.545146 1.087403 0.000000 11 H 2.159312 2.545146 3.049689 1.086724 1.737291 12 C 2.594514 3.476697 2.767360 1.514615 2.110842 13 H 3.540070 4.300156 3.767850 2.187910 2.464618 14 C 3.007644 4.045441 2.832502 2.534371 3.211079 15 H 2.702409 3.764800 2.343952 2.820078 3.580378 16 H 4.080634 5.113124 3.843207 3.503284 4.086731 11 12 13 14 15 11 H 0.000000 12 C 2.135249 0.000000 13 H 2.516532 1.077039 0.000000 14 C 3.222562 1.315644 2.064011 0.000000 15 H 3.558718 2.096671 3.037958 1.071956 0.000000 16 H 4.111853 2.084684 2.391952 1.073525 1.822378 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.633514 -0.044259 -0.330542 2 1 0 -2.453021 0.026033 -1.025871 3 6 0 -1.645681 -1.001842 0.571570 4 1 0 -2.454393 -1.705901 0.623928 5 1 0 -0.850114 -1.139194 1.276763 6 6 0 -0.575800 1.024790 -0.510629 7 1 0 -1.076616 1.988192 -0.451606 8 1 0 -0.167600 0.958739 -1.515606 9 6 0 0.575800 1.024790 0.510629 10 1 0 1.076616 1.988192 0.451606 11 1 0 0.167600 0.958739 1.515606 12 6 0 1.633514 -0.044259 0.330542 13 1 0 2.453021 0.026033 1.025871 14 6 0 1.645681 -1.001842 -0.571570 15 1 0 0.850114 -1.139194 -1.276763 16 1 0 2.454393 -1.705901 -0.623928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2872505 2.6175859 2.1711365 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 223.9695231636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.687697839 A.U. after 9 cycles Convg = 0.4134D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000591403 0.000117676 0.000042687 2 1 -0.000159581 -0.000112215 0.000102480 3 6 0.000124345 0.000309250 -0.000212389 4 1 -0.000228183 -0.000010078 -0.000039573 5 1 -0.000228078 0.000088805 -0.000001388 6 6 -0.000494714 0.000093473 0.000083944 7 1 -0.000021188 -0.000148649 0.000155507 8 1 -0.000126521 0.000039054 -0.000077817 9 6 0.000301111 -0.000398577 0.000104831 10 1 -0.000162413 -0.000140703 0.000023521 11 1 0.000131440 -0.000031302 0.000073022 12 6 -0.000259802 0.000404908 -0.000366023 13 1 -0.000037222 -0.000197936 0.000089417 14 6 0.000244952 0.000272744 -0.000147703 15 1 0.000188943 -0.000150479 0.000039547 16 1 0.000135509 -0.000135971 0.000129937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591403 RMS 0.000205616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000662389 RMS 0.000253104 Search for a local minimum. Step number 7 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 4 3 5 6 7 DE= -1.76D-05 DEPred=-2.81D-05 R= 6.24D-01 SS= 1.41D+00 RLast= 8.00D-02 DXNew= 7.1352D-01 2.4011D-01 Trust test= 6.24D-01 RLast= 8.00D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556882 trying DSYEV. Eigenvalues --- 0.00230 0.00237 0.01264 0.01310 0.02013 Eigenvalues --- 0.02681 0.02683 0.02774 0.03525 0.03815 Eigenvalues --- 0.05181 0.05210 0.05367 0.09837 0.09992 Eigenvalues --- 0.13184 0.14651 0.14999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16308 0.21538 0.22000 Eigenvalues --- 0.22000 0.26046 0.28519 0.28683 0.36567 Eigenvalues --- 0.37006 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37549 0.53930 Eigenvalues --- 0.60904 0.69090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.28004001D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72893 0.27107 Iteration 1 RMS(Cart)= 0.00456198 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R2 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R3 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R4 2.02867 0.00004 0.00003 0.00004 0.00008 2.02874 R5 2.02570 -0.00008 0.00003 0.00003 0.00006 2.02576 R6 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R7 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R8 2.90867 0.00031 -0.00006 0.00031 0.00025 2.90892 R9 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R10 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R11 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R12 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R13 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R14 2.02570 -0.00008 0.00003 0.00003 0.00006 2.02576 R15 2.02867 0.00004 0.00003 0.00004 0.00008 2.02874 A1 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A2 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A3 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A4 2.11502 -0.00004 0.00038 -0.00035 0.00003 2.11505 A5 2.13824 0.00014 0.00013 0.00035 0.00048 2.13872 A6 2.02971 -0.00009 -0.00047 0.00008 -0.00040 2.02931 A7 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A8 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A9 2.03040 0.00066 0.00038 -0.00018 0.00020 2.03060 A10 1.85151 0.00004 -0.00062 0.00025 -0.00037 1.85114 A11 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A12 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 A13 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A14 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 A15 2.03040 0.00066 0.00038 -0.00018 0.00020 2.03060 A16 1.85151 0.00004 -0.00062 0.00025 -0.00037 1.85114 A17 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A18 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A19 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A20 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A21 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A22 2.13824 0.00014 0.00013 0.00035 0.00048 2.13872 A23 2.11502 -0.00004 0.00038 -0.00035 0.00003 2.11505 A24 2.02971 -0.00009 -0.00047 0.00008 -0.00040 2.02931 D1 -0.00163 -0.00007 0.00027 -0.00156 -0.00129 -0.00292 D2 3.11665 0.00030 0.00283 0.00287 0.00570 3.12235 D3 3.12616 -0.00032 -0.00318 -0.00411 -0.00729 3.11887 D4 -0.03874 0.00005 -0.00062 0.00032 -0.00030 -0.03904 D5 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D6 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D7 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D8 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D9 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D10 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D11 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D12 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D13 1.32795 0.00013 -0.00714 0.00610 -0.00104 1.32691 D14 -0.74501 0.00024 -0.00416 0.00780 0.00364 -0.74137 D15 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D16 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D17 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D18 -3.01261 -0.00006 -0.00578 0.00858 0.00280 -3.00981 D19 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D20 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D21 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D22 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D23 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D24 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D25 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D26 -0.03874 0.00005 -0.00062 0.00032 -0.00030 -0.03904 D27 3.12616 -0.00032 -0.00318 -0.00411 -0.00729 3.11887 D28 3.11665 0.00030 0.00283 0.00287 0.00570 3.12235 D29 -0.00163 -0.00007 0.00027 -0.00156 -0.00129 -0.00292 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.017653 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-9.206757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849272 3.101932 -0.423752 2 1 0 -1.014818 3.668381 0.477270 3 6 0 -0.935387 3.714981 -1.584684 4 1 0 -1.168770 4.761140 -1.644895 5 1 0 -0.764943 3.212489 -2.516138 6 6 0 -0.557095 1.634919 -0.185621 7 1 0 -1.377028 1.232335 0.404582 8 1 0 0.331686 1.543907 0.433003 9 6 0 -0.398043 0.757606 -1.440443 10 1 0 -0.493616 -0.282617 -1.137947 11 1 0 -1.222718 0.949646 -2.121576 12 6 0 0.909808 0.891261 -2.192684 13 1 0 1.007063 0.217186 -3.027115 14 6 0 1.903379 1.708330 -1.916601 15 1 0 1.862277 2.414663 -1.111267 16 1 0 2.801572 1.709889 -2.504639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077084 0.000000 3 C 1.315677 2.064009 0.000000 4 H 2.084763 2.391946 1.073565 0.000000 5 H 2.097001 3.038218 1.071987 1.822214 0.000000 6 C 1.514663 2.187213 2.535181 3.503839 2.821921 7 H 2.111885 2.463899 3.211815 4.086097 3.581377 8 H 2.134510 2.515635 3.223368 4.113346 3.561488 9 C 2.594828 3.539865 3.009254 4.082170 2.705214 10 H 3.477318 4.300112 4.046669 5.113934 3.766802 11 H 2.766660 3.766795 2.831588 3.841566 2.342156 12 C 3.333249 4.306418 3.427508 4.426797 2.880541 13 H 4.306418 5.317843 4.253033 5.224204 3.517519 14 C 3.427508 4.253033 3.492193 4.339536 3.121198 15 H 2.880541 3.517519 3.121198 3.870138 3.084230 16 H 4.426797 5.224204 4.339536 5.080641 3.870138 6 7 8 9 10 6 C 0.000000 7 H 1.087521 0.000000 8 H 1.086697 1.737121 0.000000 9 C 1.539335 2.141938 2.158837 0.000000 10 H 2.141938 2.335571 2.546606 1.087521 0.000000 11 H 2.158837 2.546606 3.048802 1.086697 1.737121 12 C 2.594828 3.477318 2.766660 1.514663 2.111885 13 H 3.539865 4.300112 3.766795 2.187213 2.463899 14 C 3.009254 4.046669 2.831588 2.535181 3.211815 15 H 2.705214 3.766802 2.342156 2.821921 3.581377 16 H 4.082170 5.113934 3.841566 3.503839 4.086097 11 12 13 14 15 11 H 0.000000 12 C 2.134510 0.000000 13 H 2.515635 1.077084 0.000000 14 C 3.223368 1.315677 2.064009 0.000000 15 H 3.561488 2.097001 3.038218 1.071987 0.000000 16 H 4.113346 2.084763 2.391946 1.073565 1.822214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632980 -0.045380 -0.333187 2 1 0 -2.451490 0.026525 -1.029594 3 6 0 -1.650048 -1.000847 0.571135 4 1 0 -2.462247 -1.700832 0.624954 5 1 0 -0.858469 -1.137034 1.281074 6 6 0 -0.575239 1.024032 -0.511359 7 1 0 -1.075560 1.987976 -0.454855 8 1 0 -0.165125 0.956535 -1.515432 9 6 0 0.575239 1.024032 0.511359 10 1 0 1.075560 1.987976 0.454855 11 1 0 0.165125 0.956535 1.515432 12 6 0 1.632980 -0.045380 0.333187 13 1 0 2.451490 0.026525 1.029594 14 6 0 1.650048 -1.000847 -0.571135 15 1 0 0.858469 -1.137034 -1.281074 16 1 0 2.462247 -1.700832 -0.624954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896765 2.6112769 2.1689460 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 223.9029365193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687708463 A.U. after 9 cycles Convg = 0.1933D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004728 0.000008103 0.000152717 2 1 0.000023673 -0.000018752 0.000060291 3 6 -0.000261578 0.000129764 -0.000246798 4 1 0.000052045 0.000018756 0.000007352 5 1 -0.000022259 0.000081790 0.000037476 6 6 0.000067459 0.000026264 0.000030140 7 1 -0.000033581 0.000007442 0.000007567 8 1 -0.000115614 -0.000031548 0.000007659 9 6 -0.000031621 0.000030215 -0.000065085 10 1 0.000020397 -0.000028220 0.000005289 11 1 0.000037680 -0.000091275 0.000068335 12 6 -0.000058807 -0.000108229 -0.000090766 13 1 -0.000052840 -0.000027213 -0.000031852 14 6 0.000344373 0.000000718 0.000166065 15 1 0.000053873 -0.000031966 -0.000068303 16 1 -0.000018474 0.000034150 -0.000040086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344373 RMS 0.000093015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000500245 RMS 0.000160613 Search for a local minimum. Step number 8 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 4 3 5 6 7 8 DE= -1.06D-05 DEPred=-9.21D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 7.1352D-01 5.6404D-02 Trust test= 1.15D+00 RLast= 1.88D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 -1 1 0 0 Eigenvalues --- 0.00237 0.00284 0.01205 0.01265 0.01875 Eigenvalues --- 0.02681 0.02682 0.02813 0.03524 0.04468 Eigenvalues --- 0.05208 0.05217 0.05484 0.09839 0.09963 Eigenvalues --- 0.13184 0.14642 0.15013 0.15806 0.15998 Eigenvalues --- 0.16000 0.16000 0.16145 0.20768 0.21999 Eigenvalues --- 0.22000 0.26037 0.28519 0.28631 0.36344 Eigenvalues --- 0.36844 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37574 0.46147 Eigenvalues --- 0.53930 0.65255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.99317052D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24207 -0.19804 -0.04403 Iteration 1 RMS(Cart)= 0.00489898 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R2 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R3 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R4 2.02874 0.00001 0.00001 0.00001 0.00002 2.02877 R5 2.02576 -0.00007 0.00001 0.00000 0.00001 2.02577 R6 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R7 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R8 2.90892 0.00020 0.00007 0.00041 0.00048 2.90940 R9 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R10 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R11 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R12 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R13 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R14 2.02576 -0.00007 0.00001 0.00000 0.00001 2.02577 R15 2.02874 0.00001 0.00001 0.00001 0.00002 2.02877 A1 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A2 1.99051 -0.00023 -0.00020 -0.00076 -0.00097 1.98954 A3 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A4 2.11505 -0.00004 -0.00005 -0.00015 -0.00020 2.11485 A5 2.13872 0.00008 0.00009 0.00036 0.00045 2.13917 A6 2.02931 -0.00003 -0.00002 -0.00024 -0.00026 2.02905 A7 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A8 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A9 2.03060 0.00050 -0.00001 0.00045 0.00044 2.03104 A10 1.85114 0.00004 0.00001 -0.00052 -0.00050 1.85063 A11 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A12 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 A13 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A14 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 A15 2.03060 0.00050 -0.00001 0.00045 0.00044 2.03104 A16 1.85114 0.00004 0.00001 -0.00052 -0.00050 1.85063 A17 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A18 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A19 1.99051 -0.00023 -0.00020 -0.00076 -0.00097 1.98954 A20 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A21 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A22 2.13872 0.00008 0.00009 0.00036 0.00045 2.13917 A23 2.11505 -0.00004 -0.00005 -0.00015 -0.00020 2.11485 A24 2.02931 -0.00003 -0.00002 -0.00024 -0.00026 2.02905 D1 -0.00292 0.00007 -0.00036 0.00233 0.00197 -0.00095 D2 3.12235 0.00003 0.00092 -0.00009 0.00083 3.12318 D3 3.11887 0.00002 -0.00125 0.00163 0.00038 3.11926 D4 -0.03904 -0.00002 0.00003 -0.00079 -0.00076 -0.03980 D5 0.96431 0.00000 -0.00081 0.00568 0.00488 0.96918 D6 -1.03511 0.00012 -0.00082 0.00647 0.00566 -1.02946 D7 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D8 -2.15830 0.00005 0.00005 0.00635 0.00639 -2.15191 D9 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D10 -0.04476 0.00007 0.00039 0.00639 0.00679 -0.03798 D11 -2.84882 0.00015 0.00123 -0.00211 -0.00088 -2.84970 D12 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84274 D13 1.32691 0.00021 0.00091 -0.00210 -0.00120 1.32572 D14 -0.74137 0.00008 0.00156 -0.00211 -0.00056 -0.74193 D15 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26503 D16 -2.84882 0.00015 0.00123 -0.00211 -0.00088 -2.84970 D17 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26503 D18 -3.00981 -0.00010 0.00162 -0.00299 -0.00138 -3.01119 D19 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84274 D20 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D21 -0.04476 0.00007 0.00039 0.00639 0.00679 -0.03798 D22 0.96431 0.00000 -0.00081 0.00568 0.00488 0.96918 D23 -2.15830 0.00005 0.00005 0.00634 0.00639 -2.15191 D24 -1.03511 0.00012 -0.00082 0.00647 0.00566 -1.02946 D25 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D26 -0.03904 -0.00002 0.00003 -0.00079 -0.00076 -0.03980 D27 3.11887 0.00002 -0.00125 0.00163 0.00038 3.11926 D28 3.12235 0.00003 0.00092 -0.00009 0.00083 3.12318 D29 -0.00292 0.00007 -0.00036 0.00233 0.00197 -0.00095 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.021479 0.001800 NO RMS Displacement 0.004899 0.001200 NO Predicted change in Energy=-3.717204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849138 3.103139 -0.424575 2 1 0 -1.010294 3.669774 0.477201 3 6 0 -0.941352 3.716053 -1.585342 4 1 0 -1.173600 4.762551 -1.644262 5 1 0 -0.776309 3.213683 -2.517839 6 6 0 -0.557258 1.635976 -0.186227 7 1 0 -1.377599 1.233548 0.403522 8 1 0 0.330675 1.545252 0.433534 9 6 0 -0.396935 0.758038 -1.440759 10 1 0 -0.491974 -0.282143 -1.137930 11 1 0 -1.221440 0.948721 -2.122366 12 6 0 0.910954 0.892071 -2.193109 13 1 0 1.005600 0.220617 -3.030031 14 6 0 1.907705 1.704676 -1.914345 15 1 0 1.870114 2.407906 -1.106125 16 1 0 2.804947 1.706187 -2.503854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077147 0.000000 3 C 1.315883 2.064214 0.000000 4 H 2.084841 2.391952 1.073577 0.000000 5 H 2.097446 3.038590 1.071991 1.822078 0.000000 6 C 1.514783 2.186712 2.536094 3.504456 2.823748 7 H 2.111963 2.464861 3.210721 4.085205 3.580061 8 H 2.134319 2.512707 3.225878 4.114740 3.566466 9 C 2.595499 3.540195 3.011171 4.084207 2.708176 10 H 3.478013 4.300576 4.048171 5.115654 3.769057 11 H 2.768144 3.769146 2.832838 3.843978 2.341921 12 C 3.333835 4.305506 3.431515 4.430261 2.888285 13 H 4.305506 5.316125 4.253918 5.224789 3.520793 14 C 3.431515 4.253918 3.502999 4.349480 3.137712 15 H 2.888285 3.520793 3.137712 3.885632 3.105763 16 H 4.430261 5.224789 4.349480 5.090097 3.885632 6 7 8 9 10 6 C 0.000000 7 H 1.087526 0.000000 8 H 1.086627 1.736738 0.000000 9 C 1.539587 2.142238 2.159188 0.000000 10 H 2.142238 2.336177 2.546689 1.087526 0.000000 11 H 2.159188 2.546689 3.049186 1.086627 1.736738 12 C 2.595499 3.478013 2.768144 1.514783 2.111963 13 H 3.540195 4.300576 3.769146 2.186712 2.464861 14 C 3.011171 4.048171 2.832838 2.536094 3.210721 15 H 2.708176 3.769057 2.341921 2.823748 3.580061 16 H 4.084207 5.115654 3.843978 3.504456 4.085205 11 12 13 14 15 11 H 0.000000 12 C 2.134319 0.000000 13 H 2.512707 1.077147 0.000000 14 C 3.225878 1.315883 2.064214 0.000000 15 H 3.566466 2.097446 3.038590 1.071991 0.000000 16 H 4.114740 2.084841 2.391952 1.073577 1.822078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.632719 -0.046593 -0.335922 2 1 0 -2.447389 0.023436 -1.037102 3 6 0 -1.655532 -0.998988 0.571807 4 1 0 -2.467792 -1.699167 0.622312 5 1 0 -0.868578 -1.133183 1.287251 6 6 0 -0.574815 1.023171 -0.512026 7 1 0 -1.075444 1.986984 -0.455908 8 1 0 -0.163929 0.956388 -1.515754 9 6 0 0.574815 1.023171 0.512026 10 1 0 1.075444 1.986984 0.455908 11 1 0 0.163929 0.956388 1.515754 12 6 0 1.632719 -0.046593 0.335922 13 1 0 2.447389 0.023436 1.037102 14 6 0 1.655532 -0.998988 -0.571807 15 1 0 0.868578 -1.133183 -1.287251 16 1 0 2.467792 -1.699167 -0.622312 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2911940 2.6033317 2.1663003 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 223.8114109614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the 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 (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) 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=4687201. SCF Done: E(RHF) = -231.687713649 A.U. after 9 cycles Convg = 0.4579D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000142308 0.000044307 0.000012590 2 1 0.000072552 0.000030140 -0.000002039 3 6 -0.000063495 -0.000020870 0.000012032 4 1 -0.000005623 -0.000006546 0.000011252 5 1 0.000005828 0.000021218 0.000048906 6 6 0.000111165 -0.000000433 -0.000140627 7 1 -0.000067861 0.000003019 -0.000020700 8 1 -0.000049793 -0.000042616 -0.000018905 9 6 0.000000509 0.000176427 0.000031735 10 1 0.000048504 -0.000033524 0.000039575 11 1 0.000005359 -0.000027411 0.000062232 12 6 0.000104081 -0.000104551 0.000024684 13 1 -0.000017511 0.000056603 -0.000051632 14 6 0.000014732 -0.000055977 0.000035515 15 1 -0.000009626 -0.000027204 -0.000045202 16 1 -0.000006514 -0.000012582 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176427 RMS 0.000057034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000258919 RMS 0.000068475 Search for a local minimum. Step number 9 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 4 3 5 6 7 8 9 DE= -5.19D-06 DEPred=-3.72D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 7.1352D-01 6.5126D-02 Trust test= 1.40D+00 RLast= 2.17D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556877 trying DSYEV. Eigenvalues --- 0.00234 0.00237 0.01028 0.01265 0.02004 Eigenvalues --- 0.02681 0.02682 0.02946 0.03521 0.04236 Eigenvalues --- 0.05154 0.05206 0.05236 0.09845 0.10096 Eigenvalues --- 0.13187 0.14613 0.15038 0.15998 0.16000 Eigenvalues --- 0.16000 0.16078 0.16233 0.21998 0.22001 Eigenvalues --- 0.22095 0.25880 0.28519 0.29095 0.35837 Eigenvalues --- 0.36728 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37245 0.37260 0.37660 0.38796 Eigenvalues --- 0.53930 0.67608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.70340329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59325 -0.51605 -0.01576 -0.06144 Iteration 1 RMS(Cart)= 0.00604575 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R2 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R3 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R4 2.02877 -0.00001 0.00001 -0.00003 -0.00002 2.02875 R5 2.02577 -0.00005 0.00000 -0.00008 -0.00007 2.02570 R6 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R7 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R8 2.90940 -0.00005 0.00031 -0.00052 -0.00021 2.90919 R9 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R10 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R11 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R12 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R13 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R14 2.02577 -0.00005 0.00000 -0.00008 -0.00007 2.02570 R15 2.02877 -0.00001 0.00001 -0.00003 -0.00002 2.02875 A1 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A2 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A3 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A4 2.11485 -0.00001 -0.00020 0.00006 -0.00015 2.11470 A5 2.13917 0.00000 0.00027 -0.00020 0.00008 2.13925 A6 2.02905 0.00001 -0.00008 0.00016 0.00008 2.02913 A7 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A8 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A9 2.03104 0.00026 0.00019 0.00035 0.00053 2.03157 A10 1.85063 0.00004 -0.00019 0.00015 -0.00004 1.85059 A11 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A12 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 A13 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A14 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 A15 2.03104 0.00026 0.00019 0.00035 0.00053 2.03157 A16 1.85063 0.00004 -0.00019 0.00015 -0.00004 1.85059 A17 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A18 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A19 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A20 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A21 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A22 2.13917 0.00000 0.00027 -0.00020 0.00008 2.13925 A23 2.11485 -0.00001 -0.00020 0.00006 -0.00015 2.11470 A24 2.02905 0.00001 -0.00008 0.00016 0.00008 2.02913 D1 -0.00095 -0.00001 0.00101 -0.00205 -0.00104 -0.00198 D2 3.12318 -0.00001 0.00029 -0.00052 -0.00023 3.12296 D3 3.11926 0.00000 0.00039 -0.00124 -0.00085 3.11841 D4 -0.03980 -0.00001 -0.00033 0.00029 -0.00004 -0.03984 D5 0.96918 0.00003 0.00253 0.00635 0.00887 0.97806 D6 -1.02946 0.00006 0.00289 0.00618 0.00907 -1.02038 D7 3.08311 0.00003 0.00269 0.00580 0.00849 3.09160 D8 -2.15191 0.00003 0.00312 0.00557 0.00869 -2.14322 D9 2.13264 0.00006 0.00349 0.00541 0.00889 2.14153 D10 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D11 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D12 -0.84274 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D13 1.32572 0.00013 0.00083 -0.00284 -0.00201 1.32371 D14 -0.74193 0.00002 0.00089 -0.00376 -0.00286 -0.74479 D15 1.26503 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D16 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D17 1.26503 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D18 -3.01119 -0.00006 0.00071 -0.00396 -0.00326 -3.01445 D19 -0.84274 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D20 3.08311 0.00003 0.00269 0.00580 0.00849 3.09160 D21 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D22 0.96918 0.00003 0.00253 0.00635 0.00887 0.97806 D23 -2.15191 0.00003 0.00312 0.00557 0.00869 -2.14322 D24 -1.02946 0.00006 0.00289 0.00618 0.00907 -1.02038 D25 2.13264 0.00006 0.00349 0.00541 0.00889 2.14153 D26 -0.03980 -0.00001 -0.00033 0.00029 -0.00004 -0.03984 D27 3.11926 0.00000 0.00039 -0.00124 -0.00085 3.11841 D28 3.12318 -0.00001 0.00029 -0.00052 -0.00023 3.12296 D29 -0.00095 -0.00001 0.00101 -0.00205 -0.00104 -0.00198 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.025409 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-2.176222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848271 3.104569 -0.425556 2 1 0 -1.002050 3.672632 0.476639 3 6 0 -0.947489 3.716245 -1.586308 4 1 0 -1.179133 4.762896 -1.644718 5 1 0 -0.789755 3.212603 -2.519339 6 6 0 -0.557238 1.637188 -0.187140 7 1 0 -1.378853 1.235259 0.401276 8 1 0 0.329500 1.545877 0.434061 9 6 0 -0.395684 0.758830 -1.441085 10 1 0 -0.489082 -0.281272 -1.137282 11 1 0 -1.220583 0.947596 -2.122583 12 6 0 0.911926 0.893538 -2.193921 13 1 0 1.003352 0.227210 -3.035316 14 6 0 1.911635 1.701006 -1.911227 15 1 0 1.877387 2.399258 -1.098606 16 1 0 2.808431 1.702612 -2.501399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077172 0.000000 3 C 1.315803 2.064130 0.000000 4 H 2.084676 2.391692 1.073568 0.000000 5 H 2.097385 3.038516 1.071952 1.822083 0.000000 6 C 1.514844 2.186662 2.536228 3.504474 2.824031 7 H 2.111750 2.467478 3.208093 4.082916 3.575879 8 H 2.134387 2.509566 3.228481 4.116613 3.571173 9 C 2.595887 3.540563 3.011957 4.085071 2.709045 10 H 3.478432 4.301306 4.048692 5.116375 3.769303 11 H 2.769667 3.772206 2.833301 3.845333 2.339505 12 C 3.333777 4.303319 3.434282 4.432390 2.894767 13 H 4.303319 5.312852 4.251914 5.222016 3.520516 14 C 3.434282 4.251914 3.513026 4.358790 3.154716 15 H 2.894767 3.520516 3.154716 3.902222 3.129482 16 H 4.432390 5.222016 4.358790 5.099011 3.902222 6 7 8 9 10 6 C 0.000000 7 H 1.087581 0.000000 8 H 1.086522 1.736672 0.000000 9 C 1.539478 2.141939 2.159052 0.000000 10 H 2.141939 2.336390 2.545126 1.087581 0.000000 11 H 2.159052 2.545126 3.049119 1.086522 1.736672 12 C 2.595887 3.478432 2.769667 1.514844 2.111750 13 H 3.540563 4.301306 3.772206 2.186662 2.467478 14 C 3.011957 4.048692 2.833301 2.536228 3.208093 15 H 2.709045 3.769303 2.339505 2.824031 3.575879 16 H 4.085071 5.116375 3.845333 3.504474 4.082916 11 12 13 14 15 11 H 0.000000 12 C 2.134387 0.000000 13 H 2.509566 1.077172 0.000000 14 C 3.228481 1.315803 2.064130 0.000000 15 H 3.571173 2.097385 3.038516 1.071952 0.000000 16 H 4.116613 2.084676 2.391692 1.073568 1.822083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271416 1.644643 -0.048323 2 1 0 0.097204 2.654647 0.017329 3 6 0 -1.132378 1.342780 -0.996458 4 1 0 -1.469769 2.083208 -1.696802 5 1 0 -1.524278 0.353542 -1.126477 6 6 0 0.271416 0.720300 1.022040 7 1 0 0.037793 1.167584 1.985465 8 1 0 1.355742 0.697313 0.956929 9 6 0 -0.271416 -0.720300 1.022040 10 1 0 -0.037793 -1.167584 1.985465 11 1 0 -1.355742 -0.697313 0.956929 12 6 0 0.271416 -1.644643 -0.048323 13 1 0 -0.097204 -2.654647 0.017329 14 6 0 1.132378 -1.342780 -0.996458 15 1 0 1.524278 -0.353542 -1.126477 16 1 0 1.469769 -2.083208 -1.696802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945563 2.5963659 2.1651748 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7604008814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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 (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=4687257. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.687715954 A.U. after 13 cycles Convg = 0.7929D-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 0.000000485 -0.000013702 0.000082357 2 1 0.000014507 0.000006345 -0.000015739 3 6 -0.000092280 -0.000021959 -0.000014784 4 1 0.000029348 0.000001877 -0.000014625 5 1 0.000036185 0.000009566 0.000006519 6 6 0.000063848 0.000009899 -0.000118582 7 1 -0.000034260 -0.000012248 0.000003577 8 1 -0.000010274 -0.000020926 0.000012526 9 6 0.000024135 0.000128758 0.000032792 10 1 0.000008529 -0.000028304 0.000021512 11 1 -0.000014742 -0.000018499 0.000011867 12 6 -0.000046225 -0.000058380 -0.000037756 13 1 0.000003468 0.000021982 -0.000001789 14 6 0.000041554 -0.000057982 0.000064246 15 1 -0.000015933 0.000022351 -0.000026267 16 1 -0.000008346 0.000031222 -0.000005854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128758 RMS 0.000040559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072128 RMS 0.000021113 Search for a local minimum. Step number 10 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 4 3 5 6 7 8 9 10 DE= -2.31D-06 DEPred=-2.18D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 3.14D-02 DXNew= 7.1352D-01 9.4218D-02 Trust test= 1.06D+00 RLast= 3.14D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556874 trying DSYEV. Eigenvalues --- 0.00194 0.00237 0.01024 0.01266 0.01930 Eigenvalues --- 0.02681 0.02682 0.02927 0.03517 0.04362 Eigenvalues --- 0.05004 0.05206 0.05250 0.09850 0.10100 Eigenvalues --- 0.13191 0.14606 0.15094 0.15998 0.16000 Eigenvalues --- 0.16000 0.16073 0.16337 0.21999 0.22001 Eigenvalues --- 0.22012 0.25783 0.28519 0.28946 0.35918 Eigenvalues --- 0.36876 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37367 0.37577 0.39017 Eigenvalues --- 0.53930 0.68794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.38851005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15062 -0.11026 -0.18578 0.10961 0.03581 Iteration 1 RMS(Cart)= 0.00106048 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.27D-07 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R2 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R3 2.86264 -0.00002 0.00000 -0.00006 -0.00006 2.86258 R4 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 R5 2.02570 0.00000 -0.00002 0.00000 -0.00002 2.02568 R6 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R7 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R8 2.90919 -0.00007 -0.00006 -0.00024 -0.00030 2.90889 R9 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R10 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R11 2.86264 -0.00002 0.00000 -0.00006 -0.00006 2.86258 R12 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R13 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R14 2.02570 0.00000 -0.00002 0.00000 -0.00002 2.02568 R15 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 A1 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A2 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A3 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A4 2.11470 0.00002 0.00002 0.00012 0.00014 2.11484 A5 2.13925 -0.00001 -0.00002 -0.00007 -0.00010 2.13915 A6 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02906 A7 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A8 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A9 2.03157 0.00002 0.00012 0.00004 0.00016 2.03174 A10 1.85059 0.00000 -0.00005 -0.00002 -0.00008 1.85052 A11 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A12 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 A13 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A14 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 A15 2.03157 0.00002 0.00012 0.00004 0.00016 2.03174 A16 1.85059 0.00000 -0.00005 -0.00002 -0.00008 1.85052 A17 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A18 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A19 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A20 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A21 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A22 2.13925 -0.00001 -0.00002 -0.00007 -0.00010 2.13915 A23 2.11470 0.00002 0.00002 0.00012 0.00014 2.11484 A24 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02906 D1 -0.00198 0.00002 0.00015 0.00047 0.00062 -0.00136 D2 3.12296 -0.00003 -0.00046 -0.00034 -0.00080 3.12216 D3 3.11841 0.00003 0.00053 -0.00033 0.00019 3.11860 D4 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04106 D5 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98001 D6 -1.02038 0.00001 0.00213 -0.00013 0.00199 -1.01839 D7 3.09160 0.00000 0.00183 -0.00016 0.00167 3.09327 D8 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D9 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D10 -0.02967 -0.00001 0.00146 0.00062 0.00208 -0.02759 D11 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D12 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D13 1.32371 0.00001 -0.00114 0.00002 -0.00112 1.32258 D14 -0.74479 0.00000 -0.00153 0.00001 -0.00153 -0.74631 D15 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D16 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D17 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D18 -3.01445 -0.00002 -0.00172 -0.00023 -0.00194 -3.01639 D19 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D20 3.09160 0.00000 0.00183 -0.00016 0.00167 3.09327 D21 -0.02967 -0.00001 0.00146 0.00062 0.00208 -0.02759 D22 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98001 D23 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D24 -1.02038 0.00001 0.00213 -0.00013 0.00199 -1.01839 D25 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D26 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04106 D27 3.11841 0.00003 0.00053 -0.00033 0.00019 3.11860 D28 3.12296 -0.00003 -0.00046 -0.00034 -0.00080 3.12216 D29 -0.00198 0.00002 0.00015 0.00047 0.00062 -0.00136 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003801 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-1.980089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847672 3.104769 -0.425641 2 1 0 -1.000038 3.673256 0.476503 3 6 0 -0.948246 3.715928 -1.586572 4 1 0 -1.179059 4.762739 -1.645305 5 1 0 -0.791212 3.211870 -2.519484 6 6 0 -0.557296 1.637274 -0.187305 7 1 0 -1.379547 1.235574 0.400497 8 1 0 0.328924 1.545345 0.434513 9 6 0 -0.395517 0.758914 -1.441026 10 1 0 -0.488134 -0.281187 -1.136750 11 1 0 -1.220844 0.946809 -2.122220 12 6 0 0.911776 0.894048 -2.194274 13 1 0 1.002751 0.228809 -3.036556 14 6 0 1.911941 1.700612 -1.910524 15 1 0 1.877730 2.398235 -1.097375 16 1 0 2.808537 1.703053 -2.500987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.084769 2.391881 1.073563 0.000000 5 H 2.097340 3.038490 1.071942 1.822034 0.000000 6 C 1.514814 2.186751 2.536058 3.504409 2.823672 7 H 2.111701 2.468217 3.207275 4.082449 3.574656 8 H 2.134489 2.509165 3.229145 4.117193 3.571849 9 C 2.595859 3.540586 3.011748 4.084885 2.708623 10 H 3.478453 4.301424 4.048576 5.116365 3.768986 11 H 2.770276 3.773013 2.833593 3.845844 2.339424 12 C 3.333318 4.302567 3.433948 4.431674 2.894518 13 H 4.302567 5.311964 4.250746 5.220383 3.519137 14 C 3.433948 4.250746 3.513846 4.359041 3.156227 15 H 2.894518 3.519137 3.156227 3.903212 3.131716 16 H 4.431674 5.220383 4.359041 5.098508 3.903212 6 7 8 9 10 6 C 0.000000 7 H 1.087645 0.000000 8 H 1.086506 1.736660 0.000000 9 C 1.539320 2.141664 2.158920 0.000000 10 H 2.141664 2.336303 2.544145 1.087645 0.000000 11 H 2.158920 2.544145 3.049084 1.086506 1.736660 12 C 2.595859 3.478453 2.770276 1.514814 2.111701 13 H 3.540586 4.301424 3.773013 2.186751 2.468217 14 C 3.011748 4.048576 2.833593 2.536058 3.207275 15 H 2.708623 3.768986 2.339424 2.823672 3.574656 16 H 4.084885 5.116365 3.845844 3.504409 4.082449 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 2.509165 1.077153 0.000000 14 C 3.229145 1.315823 2.064166 0.000000 15 H 3.571849 2.097340 3.038490 1.071942 0.000000 16 H 4.117193 2.084769 2.391881 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271187 1.644448 -0.048771 2 1 0 0.098354 2.654160 0.015869 3 6 0 -1.133228 1.342599 -0.995958 4 1 0 -1.470261 2.082554 -1.696967 5 1 0 -1.525455 0.353411 -1.125280 6 6 0 0.271187 0.720301 1.021950 7 1 0 0.036620 1.167577 1.985222 8 1 0 1.355562 0.697624 0.957835 9 6 0 -0.271187 -0.720301 1.021950 10 1 0 -0.036620 -1.167577 1.985222 11 1 0 -1.355562 -0.697624 0.957835 12 6 0 0.271187 -1.644448 -0.048771 13 1 0 -0.098354 -2.654160 0.015869 14 6 0 1.133228 -1.342599 -0.995958 15 1 0 1.525455 -0.353411 -1.125280 16 1 0 1.470261 -2.082554 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946079 2.5961970 2.1656069 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 223.7648285284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.687716154 A.U. after 8 cycles Convg = 0.5863D-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 -0.000031926 -0.000007286 0.000008711 2 1 0.000005154 0.000000983 -0.000003426 3 6 0.000032373 0.000000607 0.000012096 4 1 -0.000004335 -0.000002006 -0.000003692 5 1 -0.000009599 -0.000002996 -0.000004512 6 6 0.000021030 0.000006184 -0.000018088 7 1 -0.000004170 0.000004531 0.000001824 8 1 0.000001431 -0.000002695 0.000012972 9 6 0.000000804 0.000028227 -0.000003203 10 1 0.000004708 -0.000003684 -0.000002349 11 1 -0.000008406 -0.000008297 -0.000006171 12 6 0.000008518 -0.000029605 0.000014115 13 1 -0.000000624 0.000006156 -0.000000991 14 6 -0.000022661 0.000014700 -0.000021567 15 1 0.000005124 -0.000004056 0.000008875 16 1 0.000002578 -0.000000763 0.000005405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032373 RMS 0.000012191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013426 RMS 0.000005559 Search for a local minimum. Step number 11 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 4 3 5 6 7 8 9 10 11 DE= -2.00D-07 DEPred=-1.98D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.93D-03 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556871 trying DSYEV. Eigenvalues --- 0.00181 0.00237 0.01023 0.01265 0.02242 Eigenvalues --- 0.02681 0.02682 0.02952 0.03516 0.04367 Eigenvalues --- 0.05174 0.05207 0.05295 0.09851 0.10177 Eigenvalues --- 0.13192 0.14610 0.15069 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16267 0.21167 0.21999 Eigenvalues --- 0.22001 0.25129 0.28519 0.28947 0.35819 Eigenvalues --- 0.36805 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37278 0.37626 0.39152 Eigenvalues --- 0.53930 0.69115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.10388774D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85781 0.19946 -0.10169 0.02166 0.02276 Iteration 1 RMS(Cart)= 0.00021293 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.39D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R2 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R3 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R4 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R5 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R6 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R7 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R8 2.90889 0.00000 0.00000 0.00000 0.00000 2.90889 R9 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R10 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R11 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R12 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R13 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R14 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A2 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A3 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A4 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A5 2.13915 0.00000 -0.00001 0.00001 0.00000 2.13915 A6 2.02906 0.00000 0.00003 -0.00006 -0.00003 2.02904 A7 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A8 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A9 2.03174 0.00000 -0.00002 0.00005 0.00003 2.03177 A10 1.85052 0.00000 0.00004 -0.00009 -0.00005 1.85047 A11 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A12 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 A13 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A14 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 A15 2.03174 0.00000 -0.00002 0.00005 0.00003 2.03177 A16 1.85052 0.00000 0.00004 -0.00009 -0.00005 1.85047 A17 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A18 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A19 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A20 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A21 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A22 2.13915 0.00000 -0.00001 0.00001 0.00000 2.13915 A23 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A24 2.02906 0.00000 0.00003 -0.00006 -0.00003 2.02904 D1 -0.00136 -0.00001 -0.00021 -0.00003 -0.00024 -0.00160 D2 3.12216 0.00001 -0.00007 0.00015 0.00009 3.12224 D3 3.11860 0.00000 0.00007 -0.00003 0.00005 3.11865 D4 -0.04106 0.00001 0.00021 0.00016 0.00037 -0.04070 D5 0.98001 0.00000 0.00008 0.00016 0.00024 0.98025 D6 -1.01839 0.00001 0.00004 0.00027 0.00031 -1.01808 D7 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D8 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D9 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D10 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D11 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D12 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D13 1.32258 0.00000 0.00012 -0.00028 -0.00016 1.32242 D14 -0.74631 -0.00001 -0.00001 -0.00037 -0.00038 -0.74669 D15 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D16 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D17 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D18 -3.01639 0.00000 0.00009 -0.00054 -0.00046 -3.01684 D19 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D20 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D21 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D22 0.98001 0.00000 0.00008 0.00016 0.00024 0.98025 D23 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D24 -1.01839 0.00001 0.00004 0.00027 0.00031 -1.01808 D25 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D26 -0.04106 0.00001 0.00021 0.00016 0.00037 -0.04070 D27 3.11860 0.00000 0.00007 -0.00003 0.00005 3.11865 D28 3.12216 0.00001 -0.00007 0.00015 0.00009 3.12224 D29 -0.00136 -0.00001 -0.00021 -0.00003 -0.00024 -0.00160 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.876939D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5148 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0736 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0719 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0876 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8811 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.9929 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1158 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1712 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.5645 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2567 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.3319 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.1697 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.41 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0268 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.9913 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3977 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9913 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3977 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.41 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0268 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3319 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1697 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9929 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1158 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8811 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5645 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2567 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0781 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.8864 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.6826 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -2.3528 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 56.1503 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -58.3495 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 177.2315 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -122.662 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 122.8383 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -1.5808 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -163.491 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -48.5239 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 75.7785 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -42.7606 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 72.2066 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -163.491 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 72.2066 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -172.8263 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -48.5239 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2315 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5808 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1503 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.662 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3495 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8383 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3528 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6826 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8864 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847672 3.104769 -0.425641 2 1 0 -1.000038 3.673256 0.476503 3 6 0 -0.948246 3.715928 -1.586572 4 1 0 -1.179059 4.762739 -1.645305 5 1 0 -0.791212 3.211870 -2.519484 6 6 0 -0.557296 1.637274 -0.187305 7 1 0 -1.379547 1.235574 0.400497 8 1 0 0.328924 1.545345 0.434513 9 6 0 -0.395517 0.758914 -1.441026 10 1 0 -0.488134 -0.281187 -1.136750 11 1 0 -1.220844 0.946809 -2.122220 12 6 0 0.911776 0.894048 -2.194274 13 1 0 1.002751 0.228809 -3.036556 14 6 0 1.911941 1.700612 -1.910524 15 1 0 1.877730 2.398235 -1.097375 16 1 0 2.808537 1.703053 -2.500987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.315823 2.064166 0.000000 4 H 2.084769 2.391881 1.073563 0.000000 5 H 2.097340 3.038490 1.071942 1.822034 0.000000 6 C 1.514814 2.186751 2.536058 3.504409 2.823672 7 H 2.111701 2.468217 3.207275 4.082449 3.574656 8 H 2.134489 2.509165 3.229145 4.117193 3.571849 9 C 2.595859 3.540586 3.011748 4.084885 2.708623 10 H 3.478453 4.301424 4.048576 5.116365 3.768986 11 H 2.770276 3.773013 2.833593 3.845844 2.339424 12 C 3.333318 4.302567 3.433948 4.431674 2.894518 13 H 4.302567 5.311964 4.250746 5.220383 3.519137 14 C 3.433948 4.250746 3.513846 4.359041 3.156227 15 H 2.894518 3.519137 3.156227 3.903212 3.131716 16 H 4.431674 5.220383 4.359041 5.098508 3.903212 6 7 8 9 10 6 C 0.000000 7 H 1.087645 0.000000 8 H 1.086506 1.736660 0.000000 9 C 1.539320 2.141664 2.158920 0.000000 10 H 2.141664 2.336303 2.544145 1.087645 0.000000 11 H 2.158920 2.544145 3.049084 1.086506 1.736660 12 C 2.595859 3.478453 2.770276 1.514814 2.111701 13 H 3.540586 4.301424 3.773013 2.186751 2.468217 14 C 3.011748 4.048576 2.833593 2.536058 3.207275 15 H 2.708623 3.768986 2.339424 2.823672 3.574656 16 H 4.084885 5.116365 3.845844 3.504409 4.082449 11 12 13 14 15 11 H 0.000000 12 C 2.134489 0.000000 13 H 2.509165 1.077153 0.000000 14 C 3.229145 1.315823 2.064166 0.000000 15 H 3.571849 2.097340 3.038490 1.071942 0.000000 16 H 4.117193 2.084769 2.391881 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271187 1.644448 -0.048771 2 1 0 0.098354 2.654160 0.015869 3 6 0 -1.133228 1.342599 -0.995958 4 1 0 -1.470261 2.082554 -1.696967 5 1 0 -1.525455 0.353411 -1.125280 6 6 0 0.271187 0.720301 1.021950 7 1 0 0.036620 1.167577 1.985222 8 1 0 1.355562 0.697624 0.957835 9 6 0 -0.271187 -0.720301 1.021950 10 1 0 -0.036620 -1.167577 1.985222 11 1 0 -1.355562 -0.697624 0.957835 12 6 0 0.271187 -1.644448 -0.048771 13 1 0 -0.098354 -2.654160 0.015869 14 6 0 1.133228 -1.342599 -0.995958 15 1 0 1.525455 -0.353411 -1.125280 16 1 0 1.470261 -2.082554 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946079 2.5961970 2.1656069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54561 -0.53765 -0.49746 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19970 0.26775 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34368 0.36165 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40767 0.51502 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94941 0.99229 1.03980 1.05955 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09407 1.11295 1.11755 1.15046 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33701 1.33742 1.36437 Alpha virt. eigenvalues -- 1.37468 1.38143 1.40893 1.42916 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48460 1.51478 1.63178 1.65937 Alpha virt. eigenvalues -- 1.70905 1.78135 1.99484 2.04426 2.26754 Alpha virt. eigenvalues -- 2.65523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255870 0.403812 0.548277 -0.052363 -0.049625 0.268261 2 H 0.403812 0.465904 -0.044979 -0.002728 0.002265 -0.042427 3 C 0.548277 -0.044979 5.202866 0.397008 0.396637 -0.069803 4 H -0.052363 -0.002728 0.397008 0.468718 -0.021466 0.002537 5 H -0.049625 0.002265 0.396637 -0.021466 0.455055 -0.002899 6 C 0.268261 -0.042427 -0.069803 0.002537 -0.002899 5.429635 7 H -0.050660 -0.000822 0.001055 -0.000058 0.000025 0.390271 8 H -0.048615 -0.000360 0.000875 -0.000053 0.000042 0.382906 9 C -0.072132 0.002273 -0.003163 0.000014 -0.001317 0.257377 10 H 0.003273 -0.000028 -0.000034 0.000000 0.000093 -0.041959 11 H -0.002280 0.000023 0.002152 -0.000044 0.000036 -0.042180 12 C 0.003951 -0.000068 -0.001531 0.000007 0.001307 -0.072132 13 H -0.000068 0.000000 0.000024 0.000000 0.000027 0.002273 14 C -0.001531 0.000024 -0.002595 0.000034 0.001270 -0.003163 15 H 0.001307 0.000027 0.001270 0.000010 0.000022 -0.001317 16 H 0.000007 0.000000 0.000034 0.000000 0.000010 0.000014 7 8 9 10 11 12 1 C -0.050660 -0.048615 -0.072132 0.003273 -0.002280 0.003951 2 H -0.000822 -0.000360 0.002273 -0.000028 0.000023 -0.000068 3 C 0.001055 0.000875 -0.003163 -0.000034 0.002152 -0.001531 4 H -0.000058 -0.000053 0.000014 0.000000 -0.000044 0.000007 5 H 0.000025 0.000042 -0.001317 0.000093 0.000036 0.001307 6 C 0.390271 0.382906 0.257377 -0.041959 -0.042180 -0.072132 7 H 0.506676 -0.028474 -0.041959 -0.003292 -0.001062 0.003273 8 H -0.028474 0.509669 -0.042180 -0.001062 0.003379 -0.002280 9 C -0.041959 -0.042180 5.429635 0.390271 0.382906 0.268261 10 H -0.003292 -0.001062 0.390271 0.506676 -0.028474 -0.050660 11 H -0.001062 0.003379 0.382906 -0.028474 0.509669 -0.048615 12 C 0.003273 -0.002280 0.268261 -0.050660 -0.048615 5.255870 13 H -0.000028 0.000023 -0.042427 -0.000822 -0.000360 0.403812 14 C -0.000034 0.002152 -0.069803 0.001055 0.000875 0.548277 15 H 0.000093 0.000036 -0.002899 0.000025 0.000042 -0.049625 16 H 0.000000 -0.000044 0.002537 -0.000058 -0.000053 -0.052363 13 14 15 16 1 C -0.000068 -0.001531 0.001307 0.000007 2 H 0.000000 0.000024 0.000027 0.000000 3 C 0.000024 -0.002595 0.001270 0.000034 4 H 0.000000 0.000034 0.000010 0.000000 5 H 0.000027 0.001270 0.000022 0.000010 6 C 0.002273 -0.003163 -0.001317 0.000014 7 H -0.000028 -0.000034 0.000093 0.000000 8 H 0.000023 0.002152 0.000036 -0.000044 9 C -0.042427 -0.069803 -0.002899 0.002537 10 H -0.000822 0.001055 0.000025 -0.000058 11 H -0.000360 0.000875 0.000042 -0.000053 12 C 0.403812 0.548277 -0.049625 -0.052363 13 H 0.465904 -0.044979 0.002265 -0.002728 14 C -0.044979 5.202866 0.396637 0.397008 15 H 0.002265 0.396637 0.455055 -0.021466 16 H -0.002728 0.397008 -0.021466 0.468718 Mulliken atomic charges: 1 1 C -0.207484 2 H 0.217085 3 C -0.428092 4 H 0.208384 5 H 0.218519 6 C -0.457393 7 H 0.224995 8 H 0.223986 9 C -0.457393 10 H 0.224995 11 H 0.223986 12 C -0.207484 13 H 0.217085 14 C -0.428092 15 H 0.218519 16 H 0.208384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009602 3 C -0.001190 6 C -0.008412 9 C -0.008412 12 C 0.009602 14 C -0.001190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4555 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9735 YY= -37.2200 ZZ= -38.4499 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4257 YY= 1.3278 ZZ= 0.0979 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3630 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3553 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1957 XYZ= 3.9483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2296 YYYY= -444.0581 ZZZZ= -243.1908 XXXY= 75.6911 XXXZ= 0.0000 YYYX= 72.1091 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0700 XXZZ= -67.5344 YYZZ= -113.3453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9679 N-N= 2.237648285284D+02 E-N=-9.857874101579D+02 KE= 2.312700681838D+02 Symmetry A KE= 1.167387470737D+02 Symmetry B KE= 1.145313211101D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_1||0,1|C,-0.8476 71813,3.1047685005,-0.4256411868|H,-1.0000384347,3.6732555441,0.476503 1839|C,-0.948245919,3.7159281426,-1.5865715933|H,-1.1790588254,4.76273 87352,-1.645305273|H,-0.7912120979,3.2118699572,-2.5194835928|C,-0.557 2957408,1.6372744844,-0.1873050954|H,-1.379546807,1.2355744507,0.40049 66714|H,0.3289238393,1.5453450493,0.4345132938|C,-0.3955172514,0.75891 37931,-1.4410256125|H,-0.488133986,-0.281186885,-1.1367504579|H,-1.220 843808,0.9468085738,-2.1222200786|C,0.9117764259,0.894047529,-2.194274 0163|H,1.0027508975,0.2288085333,-3.0365556176|C,1.9119412476,1.700612 4295,-1.9105240238|H,1.877730214,2.3982351739,-1.0973750917|H,2.808536 9065,1.7030529371,-2.5009873404||Version=IA32W-G09RevB.01|State=1-A|HF =-231.6877162|RMSD=5.863e-009|RMSF=1.219e-005|Dipole=-0.0851036,-0.134 1204,0.0829836|Quadrupole=-1.2504183,0.2616078,0.9888106,0.5473659,-0. 4723706,0.8664826|PG=C02 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 2 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 15:20:43 2011.