Entering Link 1 = C:\G09W\l1.exe PID= 3796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\HEXADIENE-BOAT-OPTI- -------------------------------- # 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; ------------------ boat-IRC-last-opti ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.60418 0.83468 -2.12426 C 0.35533 0.28144 -1.41377 C 0.27245 -1.09083 -0.78852 C 0.27245 -1.09083 0.78852 C 0.35533 0.28144 1.41377 C -0.60418 0.83468 2.12426 H -0.63018 -1.57892 1.13525 H 1.11021 -1.68551 1.13791 H 1.11021 -1.68551 -1.13791 H -0.63018 -1.57892 -1.13525 H 1.27582 0.81657 1.25992 H -0.498 1.81178 2.55563 H -1.53898 0.33491 2.30122 H 1.27582 0.81657 -1.25992 H -0.498 1.81178 -2.55563 H -1.53898 0.33491 -2.30122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 estimate D2E/DX2 ! ! R2 R(1,15) 1.0734 estimate D2E/DX2 ! ! R3 R(1,16) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5103 estimate D2E/DX2 ! ! R5 R(2,14) 1.0758 estimate D2E/DX2 ! ! R6 R(3,4) 1.577 estimate D2E/DX2 ! ! R7 R(3,9) 1.0852 estimate D2E/DX2 ! ! R8 R(3,10) 1.0831 estimate D2E/DX2 ! ! R9 R(4,5) 1.5103 estimate D2E/DX2 ! ! R10 R(4,7) 1.0831 estimate D2E/DX2 ! ! R11 R(4,8) 1.0852 estimate D2E/DX2 ! ! R12 R(5,6) 1.3159 estimate D2E/DX2 ! ! R13 R(5,11) 1.0758 estimate D2E/DX2 ! ! R14 R(6,12) 1.0734 estimate D2E/DX2 ! ! R15 R(6,13) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,15) 121.843 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.8476 estimate D2E/DX2 ! ! A3 A(15,1,16) 116.3089 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4392 estimate D2E/DX2 ! ! A5 A(1,2,14) 119.4719 estimate D2E/DX2 ! ! A6 A(3,2,14) 116.0862 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.4562 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.801 estimate D2E/DX2 ! ! A9 A(2,3,10) 108.8237 estimate D2E/DX2 ! ! A10 A(4,3,9) 108.7822 estimate D2E/DX2 ! ! A11 A(4,3,10) 108.6695 estimate D2E/DX2 ! ! A12 A(9,3,10) 107.0578 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.4562 estimate D2E/DX2 ! ! A14 A(3,4,7) 108.6695 estimate D2E/DX2 ! ! A15 A(3,4,8) 108.7822 estimate D2E/DX2 ! ! A16 A(5,4,7) 108.8237 estimate D2E/DX2 ! ! A17 A(5,4,8) 108.8009 estimate D2E/DX2 ! ! A18 A(7,4,8) 107.0578 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4392 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.0862 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.4719 estimate D2E/DX2 ! ! A22 A(5,6,12) 121.843 estimate D2E/DX2 ! ! A23 A(5,6,13) 121.8476 estimate D2E/DX2 ! ! A24 A(12,6,13) 116.3089 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -179.5852 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -0.2149 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 0.6777 estimate D2E/DX2 ! ! D4 D(16,1,2,14) -179.952 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.0384 estimate D2E/DX2 ! ! D6 D(1,2,3,9) 124.0588 estimate D2E/DX2 ! ! D7 D(1,2,3,10) 7.7356 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 66.5719 estimate D2E/DX2 ! ! D9 D(14,2,3,9) -55.3309 estimate D2E/DX2 ! ! D10 D(14,2,3,10) -171.6541 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,7) 121.8583 estimate D2E/DX2 ! ! D13 D(2,3,4,8) -121.913 estimate D2E/DX2 ! ! D14 D(9,3,4,5) 121.9131 estimate D2E/DX2 ! ! D15 D(9,3,4,7) -116.2286 estimate D2E/DX2 ! ! D16 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D17 D(10,3,4,5) -121.8583 estimate D2E/DX2 ! ! D18 D(10,3,4,7) 0.0 estimate D2E/DX2 ! ! D19 D(10,3,4,8) 116.2286 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.0384 estimate D2E/DX2 ! ! D21 D(3,4,5,11) -66.5719 estimate D2E/DX2 ! ! D22 D(7,4,5,6) -7.7356 estimate D2E/DX2 ! ! D23 D(7,4,5,11) 171.6541 estimate D2E/DX2 ! ! D24 D(8,4,5,6) -124.0588 estimate D2E/DX2 ! ! D25 D(8,4,5,11) 55.3309 estimate D2E/DX2 ! ! D26 D(4,5,6,12) 179.5852 estimate D2E/DX2 ! ! D27 D(4,5,6,13) -0.6777 estimate D2E/DX2 ! ! D28 D(11,5,6,12) 0.2149 estimate D2E/DX2 ! ! D29 D(11,5,6,13) 179.952 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 -0.604175 0.834676 -2.124261 2 6 0 0.355333 0.281442 -1.413771 3 6 0 0.272453 -1.090825 -0.788521 4 6 0 0.272453 -1.090825 0.788521 5 6 0 0.355333 0.281442 1.413771 6 6 0 -0.604175 0.834676 2.124261 7 1 0 -0.630180 -1.578919 1.135245 8 1 0 1.110211 -1.685513 1.137911 9 1 0 1.110211 -1.685514 -1.137911 10 1 0 -0.630180 -1.578919 -1.135245 11 1 0 1.275815 0.816569 1.259920 12 1 0 -0.497996 1.811784 2.555628 13 1 0 -1.538980 0.334910 2.301215 14 1 0 1.275815 0.816569 -1.259920 15 1 0 -0.497996 1.811784 -2.555628 16 1 0 -1.538980 0.334910 -2.301215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315872 0.000000 3 C 2.502046 1.510273 0.000000 4 C 3.600046 2.596166 1.577042 0.000000 5 C 3.707343 2.827542 2.596166 1.510273 0.000000 6 C 4.248522 3.707343 3.600046 2.502046 1.315872 7 H 4.055921 3.306004 2.180334 1.083143 2.123619 8 H 4.464554 3.309053 2.183262 1.085157 2.124818 9 H 3.203648 2.124819 1.085158 2.183262 3.309054 10 H 2.608500 2.123619 1.083143 2.180334 3.306004 11 H 3.871353 2.877894 2.973382 2.206151 1.075787 12 H 4.781984 4.338922 4.494671 3.484451 2.091400 13 H 4.550655 4.170420 3.854929 2.757218 2.092567 14 H 2.069245 1.075787 2.206151 2.973382 2.877894 15 H 1.073355 2.091400 3.484451 4.494671 4.338922 16 H 1.074681 2.092567 2.757218 3.854929 4.170420 6 7 8 9 10 6 C 0.000000 7 H 2.608500 0.000000 8 H 3.203648 1.743654 0.000000 9 H 4.464554 2.864884 2.275822 0.000000 10 H 4.055921 2.270490 2.864884 1.743654 0.000000 11 H 2.069245 3.063776 2.510523 3.469501 3.886900 12 H 1.073355 3.678563 4.102114 5.334759 5.013670 13 H 1.074681 2.418294 3.528966 4.788310 4.037068 14 H 3.871353 3.886900 3.469500 2.510524 3.063776 15 H 4.781984 5.013670 5.334758 4.102115 3.678563 16 H 4.550655 4.037068 4.788310 3.528966 2.418294 11 12 13 14 15 11 H 0.000000 12 H 2.411580 0.000000 13 H 3.039632 1.824700 0.000000 14 H 2.519840 4.323802 4.564729 0.000000 15 H 4.323802 5.111256 5.182058 2.411580 0.000000 16 H 4.564729 5.182058 4.602430 3.039632 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195810 -1.013393 -2.124261 2 6 0 -0.448221 -0.112312 -1.413771 3 6 0 0.195810 1.102270 -0.788521 4 6 0 0.195810 1.102270 0.788521 5 6 0 -0.448221 -0.112312 1.413771 6 6 0 0.195810 -1.013393 2.124261 7 1 0 1.219554 1.172485 1.135245 8 1 0 -0.320238 1.990632 1.137911 9 1 0 -0.320238 1.990632 -1.137911 10 1 0 1.219554 1.172485 -1.135245 11 1 0 -1.507698 -0.217937 1.259920 12 1 0 -0.305691 -1.858680 2.555628 13 1 0 1.253671 -0.945886 2.301215 14 1 0 -1.507698 -0.217937 -1.259920 15 1 0 -0.305691 -1.858680 -2.555628 16 1 0 1.253671 -0.945886 -2.301215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5215129 2.2856121 1.8225522 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0686827057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=4687432. SCF Done: E(RHF) = -231.682982133 A.U. after 11 cycles Convg = 0.5737D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17027 -11.16965 -11.16878 -11.16839 -11.15401 Alpha occ. eigenvalues -- -11.15399 -1.09488 -1.04763 -0.97346 -0.86745 Alpha occ. eigenvalues -- -0.77396 -0.73352 -0.65980 -0.62246 -0.60842 Alpha occ. eigenvalues -- -0.58395 -0.56072 -0.52345 -0.49381 -0.48186 Alpha occ. eigenvalues -- -0.45670 -0.35953 -0.35631 Alpha virt. eigenvalues -- 0.18092 0.20792 0.27374 0.27744 0.31032 Alpha virt. eigenvalues -- 0.31442 0.33320 0.33538 0.35636 0.37998 Alpha virt. eigenvalues -- 0.41161 0.43271 0.45872 0.46654 0.58321 Alpha virt. eigenvalues -- 0.58891 0.63411 0.84213 0.92866 0.94563 Alpha virt. eigenvalues -- 0.95153 0.97932 1.01068 1.02257 1.08171 Alpha virt. eigenvalues -- 1.08317 1.09247 1.10227 1.12333 1.13234 Alpha virt. eigenvalues -- 1.17164 1.20485 1.26891 1.30973 1.32942 Alpha virt. eigenvalues -- 1.34800 1.35833 1.37640 1.40094 1.41731 Alpha virt. eigenvalues -- 1.42641 1.46247 1.59531 1.69068 1.69491 Alpha virt. eigenvalues -- 1.76720 1.92577 1.95784 2.14928 2.25486 Alpha virt. eigenvalues -- 2.65436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187933 0.548943 -0.080674 0.001235 0.000078 -0.000279 2 C 0.548943 5.266296 0.273397 -0.066229 -0.016508 0.000078 3 C -0.080674 0.273397 5.449930 0.219591 -0.066229 0.001235 4 C 0.001235 -0.066229 0.219591 5.449930 0.273397 -0.080674 5 C 0.000078 -0.016508 -0.066229 0.273397 5.266296 0.548943 6 C -0.000279 0.000078 0.001235 -0.080674 0.548943 5.187933 7 H 0.000000 0.002677 -0.038855 0.394155 -0.051180 0.001107 8 H -0.000032 0.002763 -0.044979 0.387062 -0.049896 0.001225 9 H 0.001225 -0.049896 0.387062 -0.044979 0.002763 -0.000032 10 H 0.001107 -0.051180 0.394155 -0.038855 0.002677 0.000000 11 H -0.000010 0.000221 0.000130 -0.040296 0.399455 -0.040924 12 H 0.000007 0.000017 -0.000069 0.002687 -0.051075 0.395933 13 H -0.000009 0.000029 0.000013 -0.001809 -0.055099 0.400191 14 H -0.040924 0.399455 -0.040296 0.000130 0.000221 -0.000010 15 H 0.395933 -0.051075 0.002687 -0.000069 0.000017 0.000007 16 H 0.400191 -0.055099 -0.001809 0.000013 0.000029 -0.000009 7 8 9 10 11 12 1 C 0.000000 -0.000032 0.001225 0.001107 -0.000010 0.000007 2 C 0.002677 0.002763 -0.049896 -0.051180 0.000221 0.000017 3 C -0.038855 -0.044979 0.387062 0.394155 0.000130 -0.000069 4 C 0.394155 0.387062 -0.044979 -0.038855 -0.040296 0.002687 5 C -0.051180 -0.049896 0.002763 0.002677 0.399455 -0.051075 6 C 0.001107 0.001225 -0.000032 0.000000 -0.040924 0.395933 7 H 0.491358 -0.024084 0.001904 -0.004466 0.002234 0.000066 8 H -0.024084 0.508367 -0.003545 0.001904 -0.000747 -0.000067 9 H 0.001904 -0.003545 0.508367 -0.024084 0.000056 0.000001 10 H -0.004466 0.001904 -0.024084 0.491358 -0.000009 0.000001 11 H 0.002234 -0.000747 0.000056 -0.000009 0.460226 -0.002069 12 H 0.000066 -0.000067 0.000001 0.000001 -0.002069 0.468127 13 H 0.002441 0.000063 -0.000001 -0.000005 0.002321 -0.021811 14 H -0.000009 0.000056 -0.000747 0.002234 0.000981 -0.000002 15 H 0.000001 0.000001 -0.000067 0.000066 -0.000002 0.000000 16 H -0.000005 -0.000001 0.000063 0.002441 0.000001 0.000000 13 14 15 16 1 C -0.000009 -0.040924 0.395933 0.400191 2 C 0.000029 0.399455 -0.051075 -0.055099 3 C 0.000013 -0.040296 0.002687 -0.001809 4 C -0.001809 0.000130 -0.000069 0.000013 5 C -0.055099 0.000221 0.000017 0.000029 6 C 0.400191 -0.000010 0.000007 -0.000009 7 H 0.002441 -0.000009 0.000001 -0.000005 8 H 0.000063 0.000056 0.000001 -0.000001 9 H -0.000001 -0.000747 -0.000067 0.000063 10 H -0.000005 0.002234 0.000066 0.002441 11 H 0.002321 0.000981 -0.000002 0.000001 12 H -0.021811 -0.000002 0.000000 0.000000 13 H 0.471029 0.000001 0.000000 0.000000 14 H 0.000001 0.460226 -0.002069 0.002321 15 H 0.000000 -0.002069 0.468127 -0.021811 16 H 0.000000 0.002321 -0.021811 0.471029 Mulliken atomic charges: 1 1 C -0.414724 2 C -0.203889 3 C -0.455290 4 C -0.455290 5 C -0.203889 6 C -0.414724 7 H 0.222658 8 H 0.221911 9 H 0.221911 10 H 0.222658 11 H 0.218432 12 H 0.208257 13 H 0.202645 14 H 0.218432 15 H 0.208257 16 H 0.202645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 2 C 0.014542 3 C -0.010720 4 C -0.010720 5 C 0.014542 6 C -0.003822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.9414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0638 Y= 0.3504 Z= 0.0000 Tot= 0.3561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3462 YY= -38.2181 ZZ= -41.7781 XY= 0.3329 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4346 YY= 0.5626 ZZ= -2.9973 XY= 0.3329 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4576 YYY= 0.4395 ZZZ= 0.0000 XYY= -1.7730 XXY= -0.5888 XXZ= 0.0000 XZZ= 3.6307 YZZ= -7.4772 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6276 YYYY= -261.1555 ZZZZ= -685.3717 XXXY= -3.3754 XXXZ= 0.0000 YYYX= -4.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6078 XXZZ= -115.9059 YYZZ= -134.9390 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7257 N-N= 2.190686827057D+02 E-N=-9.764031046962D+02 KE= 2.312657870024D+02 Symmetry A' KE= 1.162207694958D+02 Symmetry A" KE= 1.150450175066D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225938 -0.000216112 -0.000132439 2 6 -0.000204720 0.000170522 -0.000185784 3 6 -0.000052008 0.000052256 -0.000005577 4 6 -0.000052008 0.000052256 0.000005577 5 6 -0.000204720 0.000170522 0.000185784 6 6 0.000225938 -0.000216112 0.000132439 7 1 -0.000001536 0.000003030 -0.000001192 8 1 -0.000002887 0.000004806 -0.000001356 9 1 -0.000002887 0.000004806 0.000001356 10 1 -0.000001536 0.000003030 0.000001192 11 1 -0.000095908 -0.000010453 0.000020486 12 1 0.000017626 -0.000014507 0.000018214 13 1 0.000113495 0.000010459 0.000002061 14 1 -0.000095908 -0.000010453 -0.000020486 15 1 0.000017626 -0.000014507 -0.000018214 16 1 0.000113495 0.000010459 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225938 RMS 0.000102038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001022782 RMS 0.000238325 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. Eigenvalues --- 0.00230 0.00630 0.00630 0.01698 0.01698 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.03870 Eigenvalues --- 0.03870 0.05345 0.05345 0.09612 0.09612 Eigenvalues --- 0.13012 0.13012 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.25474 0.31323 0.31323 Eigenvalues --- 0.35378 0.35378 0.35617 0.35617 0.36508 Eigenvalues --- 0.36508 0.36645 0.36645 0.36809 0.36809 Eigenvalues --- 0.62971 0.62971 RFO step: Lambda=-6.14542644D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02817383 RMS(Int)= 0.00017769 Iteration 2 RMS(Cart)= 0.00029848 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000422 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R2 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R3 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 R4 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R5 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R6 2.98018 0.00036 0.00000 0.00142 0.00142 2.98160 R7 2.05065 -0.00001 0.00000 -0.00001 -0.00001 2.05063 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85400 0.00010 0.00000 0.00031 0.00031 2.85431 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05065 -0.00001 0.00000 -0.00001 -0.00001 2.05063 R12 2.48664 -0.00027 0.00000 -0.00043 -0.00043 2.48621 R13 2.03294 -0.00009 0.00000 -0.00025 -0.00025 2.03270 R14 2.02835 0.00000 0.00000 -0.00001 -0.00001 2.02834 R15 2.03085 -0.00010 0.00000 -0.00028 -0.00028 2.03057 A1 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A2 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A3 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 A4 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A5 2.08518 -0.00005 0.00000 -0.00032 -0.00033 2.08484 A6 2.02609 0.00003 0.00000 0.00017 0.00016 2.02625 A7 1.99764 0.00102 0.00000 0.00505 0.00505 2.00269 A8 1.89893 -0.00031 0.00000 -0.00227 -0.00227 1.89667 A9 1.89933 -0.00032 0.00000 0.00001 0.00000 1.89933 A10 1.89861 -0.00042 0.00000 -0.00318 -0.00318 1.89543 A11 1.89664 -0.00015 0.00000 0.00091 0.00090 1.89754 A12 1.86851 0.00013 0.00000 -0.00087 -0.00087 1.86764 A13 1.99764 0.00102 0.00000 0.00505 0.00505 2.00269 A14 1.89664 -0.00015 0.00000 0.00091 0.00090 1.89754 A15 1.89861 -0.00042 0.00000 -0.00318 -0.00318 1.89543 A16 1.89933 -0.00032 0.00000 0.00001 0.00000 1.89933 A17 1.89893 -0.00031 0.00000 -0.00227 -0.00227 1.89667 A18 1.86851 0.00013 0.00000 -0.00087 -0.00087 1.86764 A19 2.17187 0.00002 0.00000 0.00008 0.00007 2.17194 A20 2.02609 0.00003 0.00000 0.00017 0.00016 2.02625 A21 2.08518 -0.00005 0.00000 -0.00032 -0.00033 2.08484 A22 2.12656 0.00001 0.00000 0.00005 0.00005 2.12661 A23 2.12664 -0.00003 0.00000 -0.00019 -0.00019 2.12645 A24 2.02997 0.00002 0.00000 0.00015 0.00015 2.03012 D1 -3.13435 0.00010 0.00000 0.00514 0.00514 -3.12921 D2 -0.00375 -0.00005 0.00000 -0.00365 -0.00365 -0.00740 D3 0.01183 0.00004 0.00000 0.00332 0.00332 0.01515 D4 -3.14075 -0.00011 0.00000 -0.00548 -0.00548 3.13695 D5 -1.99035 -0.00032 0.00000 -0.02811 -0.02811 -2.01846 D6 2.16523 -0.00025 0.00000 -0.02575 -0.02575 2.13948 D7 0.13501 -0.00006 0.00000 -0.02347 -0.02347 0.11154 D8 1.16190 -0.00018 0.00000 -0.01958 -0.01958 1.14232 D9 -0.96571 -0.00010 0.00000 -0.01722 -0.01722 -0.98293 D10 -2.99593 0.00009 0.00000 -0.01494 -0.01494 -3.01087 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12683 0.00017 0.00000 0.00413 0.00414 2.13097 D13 -2.12778 0.00002 0.00000 0.00186 0.00187 -2.12592 D14 2.12778 -0.00002 0.00000 -0.00186 -0.00187 2.12592 D15 -2.02857 0.00016 0.00000 0.00227 0.00227 -2.02630 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12683 -0.00017 0.00000 -0.00413 -0.00414 -2.13097 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02857 -0.00016 0.00000 -0.00227 -0.00227 2.02630 D20 1.99035 0.00032 0.00000 0.02811 0.02811 2.01846 D21 -1.16190 0.00018 0.00000 0.01958 0.01958 -1.14232 D22 -0.13501 0.00006 0.00000 0.02347 0.02347 -0.11154 D23 2.99593 -0.00009 0.00000 0.01494 0.01494 3.01087 D24 -2.16523 0.00025 0.00000 0.02575 0.02575 -2.13948 D25 0.96571 0.00010 0.00000 0.01722 0.01722 0.98293 D26 3.13435 -0.00010 0.00000 -0.00514 -0.00514 3.12921 D27 -0.01183 -0.00004 0.00000 -0.00332 -0.00332 -0.01515 D28 0.00375 0.00005 0.00000 0.00365 0.00365 0.00740 D29 3.14075 0.00011 0.00000 0.00548 0.00548 -3.13695 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.099066 0.001800 NO RMS Displacement 0.028117 0.001200 NO Predicted change in Energy=-3.093365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595438 0.826115 -2.159156 2 6 0 0.350576 0.286364 -1.421152 3 6 0 0.264310 -1.082661 -0.788897 4 6 0 0.264310 -1.082661 0.788897 5 6 0 0.350576 0.286364 1.421152 6 6 0 -0.595438 0.826115 2.159156 7 1 0 -0.637297 -1.571990 1.136546 8 1 0 1.102522 -1.678604 1.135019 9 1 0 1.102522 -1.678605 -1.135019 10 1 0 -0.637297 -1.571990 -1.136546 11 1 0 1.265104 0.827629 1.254697 12 1 0 -0.485314 1.799398 2.598100 13 1 0 -1.521982 0.317873 2.353638 14 1 0 1.265104 0.827629 -1.254697 15 1 0 -0.485314 1.799398 -2.598100 16 1 0 -1.521982 0.317873 -2.353638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315645 0.000000 3 C 2.502040 1.510437 0.000000 4 C 3.615745 2.601152 1.577794 0.000000 5 C 3.742309 2.842305 2.601152 1.510437 0.000000 6 C 4.318312 3.742309 3.615745 2.502040 1.315645 7 H 4.076066 3.312279 2.181667 1.083143 2.123764 8 H 4.473061 3.310670 2.181559 1.085149 2.123299 9 H 3.194612 2.123299 1.085149 2.181559 3.310670 10 H 2.607372 2.123764 1.083143 2.181667 3.312279 11 H 3.887931 2.879149 2.971039 2.206301 1.075656 12 H 4.857045 4.375200 4.509983 3.484454 2.091217 13 H 4.634879 4.213848 3.876579 2.756946 2.092127 14 H 2.068735 1.075656 2.206301 2.971039 2.879149 15 H 1.073349 2.091217 3.484454 4.509983 4.375200 16 H 1.074532 2.092127 2.756946 3.876579 4.213848 6 7 8 9 10 6 C 0.000000 7 H 2.607372 0.000000 8 H 3.194612 1.743083 0.000000 9 H 4.473061 2.863275 2.270037 0.000000 10 H 4.076066 2.273092 2.863275 1.743083 0.000000 11 H 2.068735 3.064516 2.514351 3.466753 3.885272 12 H 1.073349 3.677702 4.093694 5.343585 5.033581 13 H 1.074532 2.415691 3.515534 4.800487 4.066404 14 H 3.887931 3.885272 3.466753 2.514351 3.064516 15 H 4.857045 5.033581 5.343585 4.093694 3.677702 16 H 4.634879 4.066404 4.800487 3.515534 2.415691 11 12 13 14 15 11 H 0.000000 12 H 2.411023 0.000000 13 H 3.038976 1.824653 0.000000 14 H 2.509393 4.341928 4.587786 0.000000 15 H 4.341928 5.196200 5.271557 2.411023 0.000000 16 H 4.587786 5.271557 4.707277 3.038976 1.824653 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195019 -0.999934 -2.159156 2 6 0 -0.445870 -0.119290 -1.421152 3 6 0 0.195019 1.093531 -0.788897 4 6 0 0.195019 1.093531 0.788897 5 6 0 -0.445870 -0.119290 1.421152 6 6 0 0.195019 -0.999934 2.159156 7 1 0 1.218044 1.169416 1.136546 8 1 0 -0.324502 1.981138 1.135019 9 1 0 -0.324502 1.981138 -1.135019 10 1 0 1.218044 1.169416 -1.136546 11 1 0 -1.502005 -0.237223 1.254697 12 1 0 -0.305099 -1.842127 2.598100 13 1 0 1.248549 -0.917045 2.353638 14 1 0 -1.502005 -0.237223 -1.254697 15 1 0 -0.305099 -1.842127 -2.598100 16 1 0 1.248549 -0.917045 -2.353638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6138219 2.2365257 1.7988859 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6811766591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=4687432. SCF Done: E(RHF) = -231.683016801 A.U. after 10 cycles Convg = 0.4849D-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 -0.000044839 -0.000026632 -0.000191285 2 6 0.000159804 -0.000142892 0.000123313 3 6 0.000059253 0.000037889 0.000376460 4 6 0.000059253 0.000037889 -0.000376460 5 6 0.000159804 -0.000142892 -0.000123313 6 6 -0.000044839 -0.000026632 0.000191285 7 1 -0.000074867 0.000058774 -0.000112402 8 1 0.000040574 -0.000056913 0.000122617 9 1 0.000040574 -0.000056913 -0.000122617 10 1 -0.000074867 0.000058774 0.000112402 11 1 -0.000100918 0.000099037 -0.000201839 12 1 0.000021664 -0.000022913 0.000032424 13 1 -0.000060671 0.000053650 -0.000085243 14 1 -0.000100918 0.000099037 0.000201839 15 1 0.000021664 -0.000022913 -0.000032424 16 1 -0.000060671 0.000053650 0.000085243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376460 RMS 0.000123382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552931 RMS 0.000101891 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.47D-05 DEPred=-3.09D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 7.82D-02 DXNew= 5.0454D-01 2.3462D-01 Trust test= 1.12D+00 RLast= 7.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00375 0.00630 0.01698 0.01805 Eigenvalues --- 0.03195 0.03202 0.03202 0.03262 0.03841 Eigenvalues --- 0.04028 0.05340 0.05503 0.09657 0.09661 Eigenvalues --- 0.13042 0.13145 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21998 0.22000 Eigenvalues --- 0.22004 0.23547 0.28741 0.31323 0.31737 Eigenvalues --- 0.35378 0.35481 0.35617 0.35617 0.36508 Eigenvalues --- 0.36515 0.36645 0.36680 0.36809 0.36809 Eigenvalues --- 0.62971 0.63441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.19291367D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15995 -0.15995 Iteration 1 RMS(Cart)= 0.01356547 RMS(Int)= 0.00007022 Iteration 2 RMS(Cart)= 0.00009936 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 2.17D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R2 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 R3 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 R4 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R5 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R6 2.98160 -0.00055 0.00023 -0.00238 -0.00216 2.97944 R7 2.05063 0.00010 0.00000 0.00033 0.00033 2.05096 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85431 -0.00012 0.00005 -0.00040 -0.00035 2.85396 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05063 0.00010 0.00000 0.00033 0.00033 2.05096 R12 2.48621 0.00014 -0.00007 0.00022 0.00015 2.48636 R13 2.03270 0.00000 -0.00004 -0.00004 -0.00008 2.03262 R14 2.02834 -0.00001 0.00000 -0.00002 -0.00002 2.02832 R15 2.03057 0.00001 -0.00005 0.00001 -0.00004 2.03054 A1 2.12661 -0.00002 0.00001 -0.00011 -0.00010 2.12650 A2 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A3 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 A4 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A5 2.08484 0.00001 -0.00005 0.00004 -0.00001 2.08483 A6 2.02625 0.00001 0.00003 0.00008 0.00010 2.02635 A7 2.00269 -0.00025 0.00081 -0.00102 -0.00021 2.00248 A8 1.89667 0.00005 -0.00036 0.00024 -0.00012 1.89655 A9 1.89933 0.00009 0.00000 -0.00005 -0.00005 1.89928 A10 1.89543 0.00013 -0.00051 0.00088 0.00037 1.89580 A11 1.89754 0.00001 0.00014 -0.00053 -0.00039 1.89716 A12 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86808 A13 2.00269 -0.00025 0.00081 -0.00102 -0.00021 2.00248 A14 1.89754 0.00001 0.00014 -0.00053 -0.00039 1.89716 A15 1.89543 0.00013 -0.00051 0.00088 0.00037 1.89580 A16 1.89933 0.00009 0.00000 -0.00005 -0.00005 1.89928 A17 1.89667 0.00005 -0.00036 0.00024 -0.00012 1.89655 A18 1.86764 -0.00001 -0.00014 0.00059 0.00045 1.86808 A19 2.17194 -0.00002 0.00001 -0.00009 -0.00008 2.17186 A20 2.02625 0.00001 0.00003 0.00008 0.00010 2.02635 A21 2.08484 0.00001 -0.00005 0.00004 -0.00001 2.08483 A22 2.12661 -0.00002 0.00001 -0.00011 -0.00010 2.12650 A23 2.12645 0.00002 -0.00003 0.00014 0.00011 2.12656 A24 2.03012 -0.00001 0.00002 -0.00003 -0.00001 2.03011 D1 -3.12921 0.00002 0.00082 0.00034 0.00116 -3.12805 D2 -0.00740 0.00006 -0.00058 0.00259 0.00201 -0.00540 D3 0.01515 0.00008 0.00053 0.00240 0.00293 0.01808 D4 3.13695 0.00012 -0.00088 0.00466 0.00378 3.14073 D5 -2.01846 0.00000 -0.00450 -0.01216 -0.01666 -2.03511 D6 2.13948 -0.00003 -0.00412 -0.01279 -0.01690 2.12258 D7 0.11154 -0.00010 -0.00375 -0.01359 -0.01734 0.09420 D8 1.14232 -0.00004 -0.00313 -0.01435 -0.01748 1.12484 D9 -0.98293 -0.00008 -0.00275 -0.01497 -0.01773 -1.00065 D10 -3.01087 -0.00014 -0.00239 -0.01577 -0.01816 -3.02904 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13097 -0.00005 0.00066 -0.00117 -0.00050 2.13047 D13 -2.12592 0.00001 0.00030 -0.00028 0.00002 -2.12590 D14 2.12592 -0.00001 -0.00030 0.00028 -0.00002 2.12590 D15 -2.02630 -0.00006 0.00036 -0.00089 -0.00052 -2.02682 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13097 0.00005 -0.00066 0.00117 0.00050 -2.13047 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02630 0.00006 -0.00036 0.00089 0.00052 2.02682 D20 2.01846 0.00000 0.00450 0.01216 0.01666 2.03511 D21 -1.14232 0.00004 0.00313 0.01435 0.01748 -1.12484 D22 -0.11154 0.00010 0.00375 0.01359 0.01734 -0.09420 D23 3.01087 0.00014 0.00239 0.01577 0.01816 3.02904 D24 -2.13948 0.00003 0.00412 0.01279 0.01690 -2.12258 D25 0.98293 0.00008 0.00275 0.01497 0.01773 1.00065 D26 3.12921 -0.00002 -0.00082 -0.00034 -0.00116 3.12805 D27 -0.01515 -0.00008 -0.00053 -0.00240 -0.00293 -0.01808 D28 0.00740 -0.00006 0.00058 -0.00259 -0.00201 0.00540 D29 -3.13695 -0.00012 0.00088 -0.00466 -0.00378 -3.14073 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.047521 0.001800 NO RMS Displacement 0.013564 0.001200 NO Predicted change in Energy=-8.548479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589903 0.821875 -2.172883 2 6 0 0.348239 0.288487 -1.420212 3 6 0 0.260796 -1.080431 -0.788326 4 6 0 0.260796 -1.080431 0.788326 5 6 0 0.348239 0.288487 1.420212 6 6 0 -0.589903 0.821875 2.172882 7 1 0 -0.641595 -1.568591 1.135580 8 1 0 1.098535 -1.677101 1.134888 9 1 0 1.098535 -1.677101 -1.134888 10 1 0 -0.641595 -1.568591 -1.135580 11 1 0 1.256431 0.835835 1.239804 12 1 0 -0.478637 1.795063 2.611724 13 1 0 -1.511385 0.308987 2.378785 14 1 0 1.256431 0.835834 -1.239804 15 1 0 -0.478637 1.795063 -2.611724 16 1 0 -1.511385 0.308987 -2.378785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315723 0.000000 3 C 2.501890 1.510252 0.000000 4 C 3.620941 2.599850 1.576653 0.000000 5 C 3.751658 2.840423 2.599850 1.510252 0.000000 6 C 4.345765 3.751658 3.620941 2.501890 1.315723 7 H 4.082025 3.310677 2.180374 1.083142 2.123565 8 H 4.476276 3.309836 2.180957 1.085323 2.123179 9 H 3.189536 2.123179 1.085323 2.180957 3.309836 10 H 2.606338 2.123565 1.083142 2.180374 3.310677 11 H 3.880151 2.863579 2.962545 2.206171 1.075615 12 H 4.883844 4.382921 4.513930 3.484251 2.091219 13 H 4.672244 4.229775 3.886091 2.756931 2.092244 14 H 2.068763 1.075615 2.206171 2.962545 2.863579 15 H 1.073339 2.091219 3.484251 4.513930 4.382921 16 H 1.074513 2.092244 2.756931 3.886091 4.229775 6 7 8 9 10 6 C 0.000000 7 H 2.606338 0.000000 8 H 3.189536 1.743511 0.000000 9 H 4.476276 2.862666 2.269775 0.000000 10 H 4.082025 2.271161 2.862666 1.743511 0.000000 11 H 2.068763 3.065066 2.520076 3.461060 3.876367 12 H 1.073339 3.676918 4.089553 5.346073 5.038156 13 H 1.074513 2.413999 3.507636 4.806467 4.078308 14 H 3.880151 3.876367 3.461060 2.520076 3.065066 15 H 4.883844 5.038156 5.346073 4.089553 3.676918 16 H 4.672244 4.078308 4.806467 3.507636 2.413999 11 12 13 14 15 11 H 0.000000 12 H 2.410963 0.000000 13 H 3.039021 1.824623 0.000000 14 H 2.479608 4.331841 4.586127 0.000000 15 H 4.331841 5.223447 5.308500 2.410963 0.000000 16 H 4.586127 5.308500 4.757571 3.039021 1.824623 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194328 -0.993226 -2.172883 2 6 0 -0.444334 -0.123327 -1.420212 3 6 0 0.194328 1.090630 -0.788326 4 6 0 0.194328 1.090630 0.788326 5 6 0 -0.444334 -0.123327 1.420212 6 6 0 0.194328 -0.993226 2.172883 7 1 0 1.217385 1.167874 1.135580 8 1 0 -0.326844 1.977310 1.134888 9 1 0 -0.326844 1.977310 -1.134888 10 1 0 1.217385 1.167874 -1.135580 11 1 0 -1.496848 -0.252234 1.239804 12 1 0 -0.304532 -1.836205 2.611724 13 1 0 1.244906 -0.901202 2.378785 14 1 0 -1.496848 -0.252234 -1.239804 15 1 0 -0.304532 -1.836205 -2.611724 16 1 0 1.244906 -0.901202 -2.378785 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6559420 2.2214477 1.7919669 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6304759149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=4687432. SCF Done: E(RHF) = -231.683024912 A.U. after 10 cycles Convg = 0.4090D-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 -0.000036693 0.000049026 -0.000001252 2 6 0.000039177 -0.000002300 0.000026270 3 6 0.000070116 -0.000044112 0.000158362 4 6 0.000070116 -0.000044112 -0.000158362 5 6 0.000039177 -0.000002300 -0.000026270 6 6 -0.000036693 0.000049026 0.000001252 7 1 -0.000000501 0.000022545 0.000027017 8 1 -0.000038792 -0.000008567 0.000119077 9 1 -0.000038792 -0.000008567 -0.000119077 10 1 -0.000000501 0.000022545 -0.000027017 11 1 -0.000032136 0.000003361 0.000056126 12 1 0.000011939 -0.000007285 0.000023789 13 1 -0.000013110 -0.000012667 0.000016438 14 1 -0.000032136 0.000003361 -0.000056126 15 1 0.000011939 -0.000007285 -0.000023789 16 1 -0.000013110 -0.000012667 -0.000016438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158362 RMS 0.000050198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117042 RMS 0.000044793 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-06 DEPred=-8.55D-06 R= 9.49D-01 SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.0454D-01 1.8226D-01 Trust test= 9.49D-01 RLast= 6.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00354 0.00630 0.01697 0.01819 Eigenvalues --- 0.03176 0.03202 0.03202 0.03308 0.03843 Eigenvalues --- 0.04139 0.05340 0.05534 0.09654 0.09860 Eigenvalues --- 0.13040 0.13183 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16033 0.21995 0.22000 Eigenvalues --- 0.22005 0.23335 0.29075 0.31323 0.32054 Eigenvalues --- 0.35378 0.35485 0.35617 0.35617 0.36508 Eigenvalues --- 0.36527 0.36645 0.36684 0.36809 0.36810 Eigenvalues --- 0.62971 0.63427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.92023481D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92545 0.12193 -0.04738 Iteration 1 RMS(Cart)= 0.00153798 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R2 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R3 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 R4 2.85396 0.00006 0.00004 0.00009 0.00013 2.85410 R5 2.03262 -0.00003 -0.00001 -0.00009 -0.00009 2.03253 R6 2.97944 0.00006 0.00023 -0.00018 0.00005 2.97949 R7 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R8 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R9 2.85396 0.00006 0.00004 0.00009 0.00013 2.85410 R10 2.04684 0.00000 0.00000 0.00000 0.00000 2.04684 R11 2.05096 0.00001 -0.00003 0.00008 0.00006 2.05102 R12 2.48636 0.00006 -0.00003 0.00013 0.00010 2.48646 R13 2.03262 -0.00003 -0.00001 -0.00009 -0.00009 2.03253 R14 2.02832 0.00000 0.00000 0.00001 0.00001 2.02833 R15 2.03054 0.00002 -0.00001 0.00006 0.00005 2.03058 A1 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A2 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A3 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 A4 2.17186 -0.00001 0.00001 -0.00007 -0.00007 2.17179 A5 2.08483 -0.00004 -0.00001 -0.00022 -0.00024 2.08459 A6 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A7 2.00248 0.00012 0.00026 0.00030 0.00056 2.00303 A8 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A9 1.89928 -0.00007 0.00000 -0.00082 -0.00081 1.89847 A10 1.89580 0.00008 -0.00018 0.00133 0.00115 1.89696 A11 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A12 1.86808 -0.00002 -0.00007 -0.00034 -0.00042 1.86766 A13 2.00248 0.00012 0.00026 0.00030 0.00056 2.00303 A14 1.89716 -0.00004 0.00007 -0.00049 -0.00042 1.89674 A15 1.89580 0.00008 -0.00018 0.00133 0.00115 1.89696 A16 1.89928 -0.00007 0.00000 -0.00082 -0.00081 1.89847 A17 1.89655 -0.00008 -0.00010 -0.00002 -0.00012 1.89643 A18 1.86808 -0.00002 -0.00007 -0.00034 -0.00042 1.86766 A19 2.17186 -0.00001 0.00001 -0.00007 -0.00007 2.17179 A20 2.02635 0.00005 0.00000 0.00029 0.00029 2.02664 A21 2.08483 -0.00004 -0.00001 -0.00022 -0.00024 2.08459 A22 2.12650 0.00000 0.00001 -0.00003 -0.00002 2.12648 A23 2.12656 0.00000 -0.00002 0.00005 0.00004 2.12660 A24 2.03011 0.00000 0.00001 -0.00002 -0.00001 2.03010 D1 -3.12805 0.00003 0.00016 0.00120 0.00136 -3.12669 D2 -0.00540 0.00001 -0.00032 0.00052 0.00020 -0.00519 D3 0.01808 0.00000 -0.00006 0.00056 0.00050 0.01858 D4 3.14073 -0.00002 -0.00054 -0.00011 -0.00066 3.14008 D5 -2.03511 0.00004 -0.00009 -0.00025 -0.00034 -2.03546 D6 2.12258 -0.00008 0.00004 -0.00216 -0.00212 2.12045 D7 0.09420 0.00002 0.00018 -0.00130 -0.00112 0.09308 D8 1.12484 0.00006 0.00038 0.00041 0.00079 1.12563 D9 -1.00065 -0.00006 0.00051 -0.00150 -0.00100 -1.00165 D10 -3.02904 0.00004 0.00065 -0.00064 0.00001 -3.02902 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13047 -0.00003 0.00023 -0.00122 -0.00099 2.12948 D13 -2.12590 -0.00003 0.00009 -0.00118 -0.00109 -2.12699 D14 2.12590 0.00003 -0.00009 0.00118 0.00109 2.12699 D15 -2.02682 0.00000 0.00015 -0.00005 0.00010 -2.02672 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13047 0.00003 -0.00023 0.00122 0.00099 -2.12948 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02682 0.00000 -0.00015 0.00005 -0.00010 2.02672 D20 2.03511 -0.00004 0.00009 0.00025 0.00034 2.03546 D21 -1.12484 -0.00006 -0.00038 -0.00041 -0.00079 -1.12563 D22 -0.09420 -0.00002 -0.00018 0.00130 0.00112 -0.09308 D23 3.02904 -0.00004 -0.00065 0.00064 -0.00001 3.02902 D24 -2.12258 0.00008 -0.00004 0.00216 0.00212 -2.12045 D25 1.00065 0.00006 -0.00051 0.00150 0.00100 1.00165 D26 3.12805 -0.00003 -0.00016 -0.00120 -0.00136 3.12669 D27 -0.01808 0.00000 0.00006 -0.00056 -0.00050 -0.01858 D28 0.00540 -0.00001 0.00032 -0.00052 -0.00020 0.00519 D29 -3.14073 0.00002 0.00054 0.00011 0.00066 -3.14008 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005567 0.001800 NO RMS Displacement 0.001538 0.001200 NO Predicted change in Energy=-6.894233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589882 0.821390 -2.174273 2 6 0 0.348296 0.288756 -1.421018 3 6 0 0.261071 -1.079888 -0.788340 4 6 0 0.261071 -1.079888 0.788340 5 6 0 0.348296 0.288756 1.421018 6 6 0 -0.589882 0.821390 2.174273 7 1 0 -0.641859 -1.567355 1.135164 8 1 0 1.097945 -1.677134 1.136095 9 1 0 1.097945 -1.677134 -1.136095 10 1 0 -0.641859 -1.567355 -1.135164 11 1 0 1.256574 0.836238 1.241746 12 1 0 -0.478305 1.793845 2.614669 13 1 0 -1.511360 0.308271 2.379749 14 1 0 1.256574 0.836238 -1.241746 15 1 0 -0.478305 1.793845 -2.614669 16 1 0 -1.511360 0.308271 -2.379749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315777 0.000000 3 C 2.501958 1.510323 0.000000 4 C 3.621609 2.600395 1.576680 0.000000 5 C 3.753663 2.842035 2.600395 1.510323 0.000000 6 C 4.348545 3.753663 3.621609 2.501958 1.315777 7 H 4.081810 3.310531 2.180085 1.083140 2.123032 8 H 4.477713 3.311423 2.181859 1.085354 2.123176 9 H 3.188917 2.123176 1.085354 2.181859 3.311423 10 H 2.605485 2.123032 1.083140 2.180085 3.310531 11 H 3.883143 2.866185 2.963750 2.206387 1.075567 12 H 4.887953 4.385810 4.515030 3.484322 2.091260 13 H 4.674562 4.231374 3.886552 2.757006 2.092335 14 H 2.068628 1.075567 2.206387 2.963750 2.866185 15 H 1.073344 2.091260 3.484322 4.515030 4.385810 16 H 1.074539 2.092335 2.757006 3.886552 4.231374 6 7 8 9 10 6 C 0.000000 7 H 2.605485 0.000000 8 H 3.188917 1.743263 0.000000 9 H 4.477713 2.863142 2.272190 0.000000 10 H 4.081810 2.270328 2.863142 1.743263 0.000000 11 H 2.068628 3.064746 2.520588 3.463572 3.876984 12 H 1.073344 3.676051 4.088819 5.347943 5.038419 13 H 1.074539 2.413089 3.506704 4.807438 4.077820 14 H 3.883143 3.876984 3.463572 2.520588 3.064746 15 H 4.887953 5.038419 5.347943 4.088819 3.676051 16 H 4.674562 4.077820 4.807438 3.506704 2.413089 11 12 13 14 15 11 H 0.000000 12 H 2.410754 0.000000 13 H 3.038957 1.824643 0.000000 14 H 2.483492 4.335753 4.588620 0.000000 15 H 4.335753 5.229339 5.312095 2.410754 0.000000 16 H 4.588620 5.312095 4.759498 3.038957 1.824643 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194295 -0.992802 -2.174273 2 6 0 -0.444435 -0.123377 -1.421018 3 6 0 0.194295 1.090220 -0.788340 4 6 0 0.194295 1.090220 0.788340 5 6 0 -0.444435 -0.123377 1.421018 6 6 0 0.194295 -0.992802 2.174273 7 1 0 1.217584 1.166292 1.135164 8 1 0 -0.325575 1.977234 1.136095 9 1 0 -0.325575 1.977234 -1.136095 10 1 0 1.217584 1.166292 -1.135164 11 1 0 -1.497123 -0.252044 1.241746 12 1 0 -0.304812 -1.834829 2.614669 13 1 0 1.244994 -0.900893 2.379749 14 1 0 -1.497123 -0.252044 -1.241746 15 1 0 -0.304812 -1.834829 -2.614669 16 1 0 1.244994 -0.900893 -2.379749 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6595943 2.2189424 1.7907372 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6008209119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=4687432. SCF Done: E(RHF) = -231.683025429 A.U. after 8 cycles Convg = 0.5928D-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 0.000001908 -0.000013898 -0.000004484 2 6 0.000041386 0.000016333 -0.000006374 3 6 -0.000032679 -0.000018359 0.000111083 4 6 -0.000032679 -0.000018359 -0.000111083 5 6 0.000041386 0.000016333 0.000006374 6 6 0.000001908 -0.000013898 0.000004484 7 1 -0.000007260 -0.000021769 0.000009755 8 1 0.000000303 0.000013315 -0.000005955 9 1 0.000000303 0.000013315 0.000005955 10 1 -0.000007260 -0.000021769 -0.000009755 11 1 0.000003229 0.000017951 -0.000002690 12 1 -0.000003224 0.000004766 -0.000011497 13 1 -0.000003663 0.000001661 -0.000002246 14 1 0.000003229 0.000017951 0.000002690 15 1 -0.000003224 0.000004766 0.000011497 16 1 -0.000003663 0.000001661 0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111083 RMS 0.000026881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112858 RMS 0.000019365 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.17D-07 DEPred=-6.89D-07 R= 7.50D-01 Trust test= 7.50D-01 RLast= 5.49D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00367 0.00630 0.01697 0.01883 Eigenvalues --- 0.03202 0.03202 0.03225 0.03324 0.03839 Eigenvalues --- 0.04685 0.05338 0.05521 0.09480 0.09662 Eigenvalues --- 0.12977 0.13044 0.15755 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.21888 0.22000 Eigenvalues --- 0.22005 0.23101 0.30925 0.31323 0.33224 Eigenvalues --- 0.35378 0.35479 0.35617 0.35722 0.36508 Eigenvalues --- 0.36645 0.36662 0.36799 0.36809 0.36940 Eigenvalues --- 0.62971 0.63370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.05907290D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84163 0.16092 -0.01587 0.01332 Iteration 1 RMS(Cart)= 0.00052251 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.60D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R2 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R3 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 R4 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R5 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R6 2.97949 -0.00011 -0.00003 -0.00028 -0.00031 2.97918 R7 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R8 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 R9 2.85410 0.00002 -0.00003 0.00011 0.00008 2.85418 R10 2.04684 0.00002 0.00000 0.00004 0.00004 2.04688 R11 2.05102 -0.00001 -0.00001 -0.00002 -0.00003 2.05100 R12 2.48646 0.00000 -0.00001 0.00000 -0.00001 2.48645 R13 2.03253 0.00001 0.00002 0.00000 0.00002 2.03255 R14 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R15 2.03058 0.00000 0.00000 0.00001 0.00001 2.03059 A1 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A2 2.12660 0.00000 0.00000 0.00002 0.00001 2.12661 A3 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 A4 2.17179 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A5 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A6 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A7 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A8 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A9 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A10 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A11 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A12 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 A13 2.00303 -0.00005 -0.00016 0.00004 -0.00012 2.00291 A14 1.89674 0.00002 0.00005 0.00009 0.00015 1.89688 A15 1.89696 0.00001 -0.00014 0.00011 -0.00003 1.89693 A16 1.89847 0.00002 0.00013 0.00003 0.00016 1.89863 A17 1.89643 0.00001 0.00005 -0.00018 -0.00013 1.89630 A18 1.86766 -0.00001 0.00008 -0.00011 -0.00003 1.86764 A19 2.17179 -0.00002 0.00001 -0.00008 -0.00007 2.17172 A20 2.02664 0.00002 -0.00005 0.00016 0.00012 2.02675 A21 2.08459 0.00000 0.00004 -0.00008 -0.00004 2.08456 A22 2.12648 0.00000 0.00000 -0.00002 -0.00002 2.12646 A23 2.12660 0.00000 0.00000 0.00002 0.00001 2.12661 A24 2.03010 0.00000 0.00000 0.00000 0.00000 2.03011 D1 -3.12669 -0.00002 -0.00028 -0.00016 -0.00044 -3.12714 D2 -0.00519 -0.00001 0.00002 -0.00011 -0.00009 -0.00528 D3 0.01858 0.00000 -0.00012 -0.00006 -0.00017 0.01841 D4 3.14008 0.00001 0.00019 -0.00001 0.00018 3.14026 D5 -2.03546 0.00000 0.00039 -0.00002 0.00036 -2.03509 D6 2.12045 0.00001 0.00064 -0.00006 0.00057 2.12103 D7 0.09308 0.00001 0.00045 0.00014 0.00059 0.09367 D8 1.12563 -0.00001 0.00009 -0.00007 0.00002 1.12565 D9 -1.00165 0.00000 0.00034 -0.00011 0.00023 -1.00142 D10 -3.02902 0.00000 0.00015 0.00010 0.00025 -3.02878 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12948 0.00001 0.00010 0.00013 0.00023 2.12971 D13 -2.12699 0.00002 0.00015 0.00012 0.00026 -2.12672 D14 2.12699 -0.00002 -0.00015 -0.00012 -0.00026 2.12672 D15 -2.02672 -0.00001 -0.00005 0.00002 -0.00003 -2.02675 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12948 -0.00001 -0.00010 -0.00013 -0.00023 -2.12971 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02672 0.00001 0.00005 -0.00002 0.00003 2.02675 D20 2.03546 0.00000 -0.00039 0.00002 -0.00036 2.03509 D21 -1.12563 0.00001 -0.00009 0.00007 -0.00002 -1.12565 D22 -0.09308 -0.00001 -0.00045 -0.00014 -0.00059 -0.09367 D23 3.02902 0.00000 -0.00015 -0.00010 -0.00025 3.02878 D24 -2.12045 -0.00001 -0.00064 0.00006 -0.00057 -2.12103 D25 1.00165 0.00000 -0.00034 0.00011 -0.00023 1.00142 D26 3.12669 0.00002 0.00028 0.00016 0.00044 3.12714 D27 -0.01858 0.00000 0.00012 0.00006 0.00017 -0.01841 D28 0.00519 0.00001 -0.00002 0.00011 0.00009 0.00528 D29 -3.14008 -0.00001 -0.00019 0.00001 -0.00018 -3.14026 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001924 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-6.125319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589948 0.821535 -2.173656 2 6 0 0.348404 0.288663 -1.420791 3 6 0 0.261070 -1.080089 -0.788257 4 6 0 0.261070 -1.080089 0.788257 5 6 0 0.348404 0.288663 1.420791 6 6 0 -0.589948 0.821536 2.173656 7 1 0 -0.641758 -1.567685 1.135238 8 1 0 1.098054 -1.677174 1.135982 9 1 0 1.098054 -1.677174 -1.135982 10 1 0 -0.641758 -1.567685 -1.135238 11 1 0 1.256697 0.836148 1.241531 12 1 0 -0.478511 1.794188 2.613651 13 1 0 -1.511527 0.308537 2.379001 14 1 0 1.256697 0.836148 -1.241531 15 1 0 -0.478511 1.794188 -2.613651 16 1 0 -1.511527 0.308537 -2.379001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.501947 1.510367 0.000000 4 C 3.621234 2.600193 1.576515 0.000000 5 C 3.752932 2.841581 2.600193 1.510367 0.000000 6 C 4.347312 3.752932 3.621234 2.501947 1.315775 7 H 4.081647 3.310549 2.180065 1.083164 2.123203 8 H 4.477343 3.311129 2.181685 1.085340 2.123112 9 H 3.188991 2.123112 1.085340 2.181685 3.311129 10 H 2.605642 2.123203 1.083164 2.180065 3.310549 11 H 3.882500 2.865779 2.963660 2.206512 1.075579 12 H 4.886387 4.384873 4.514580 3.484324 2.091246 13 H 4.673239 4.230621 3.886118 2.756964 2.092345 14 H 2.068614 1.075579 2.206512 2.963660 2.865779 15 H 1.073344 2.091246 3.484324 4.514580 4.384873 16 H 1.074543 2.092345 2.756964 3.886118 4.230621 6 7 8 9 10 6 C 0.000000 7 H 2.605642 0.000000 8 H 3.188991 1.743253 0.000000 9 H 4.477343 2.863106 2.271965 0.000000 10 H 4.081647 2.270476 2.863106 1.743253 0.000000 11 H 2.068614 3.064938 2.520535 3.463311 3.877058 12 H 1.073344 3.676214 4.088938 5.347491 5.038156 13 H 1.074543 2.413225 3.506858 4.807085 4.077571 14 H 3.882500 3.877058 3.463311 2.520535 3.064938 15 H 4.886387 5.038156 5.347491 4.088938 3.676214 16 H 4.673239 4.077571 4.807085 3.506858 2.413225 11 12 13 14 15 11 H 0.000000 12 H 2.410705 0.000000 13 H 3.038959 1.824648 0.000000 14 H 2.483062 4.334883 4.587994 0.000000 15 H 4.334883 5.227302 5.310448 2.410705 0.000000 16 H 4.587994 5.310448 4.758003 3.038959 1.824648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194330 -0.992987 -2.173656 2 6 0 -0.444496 -0.123299 -1.420791 3 6 0 0.194330 1.090378 -0.788257 4 6 0 0.194330 1.090378 0.788257 5 6 0 -0.444496 -0.123299 1.420791 6 6 0 0.194330 -0.992987 2.173656 7 1 0 1.217576 1.166649 1.135238 8 1 0 -0.325741 1.977269 1.135982 9 1 0 -0.325741 1.977269 -1.135982 10 1 0 1.217576 1.166649 -1.135238 11 1 0 -1.497193 -0.252004 1.241531 12 1 0 -0.304696 -1.835272 2.613651 13 1 0 1.245068 -0.901189 2.379001 14 1 0 -1.497193 -0.252004 -1.241531 15 1 0 -0.304696 -1.835272 -2.613651 16 1 0 1.245068 -0.901189 -2.379001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579687 2.2199081 1.7912416 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6106383074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=4687432. SCF Done: E(RHF) = -231.683025495 A.U. after 7 cycles Convg = 0.4014D-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 -0.000004814 -0.000000850 0.000001246 2 6 -0.000002991 0.000008022 -0.000002132 3 6 0.000000894 -0.000006073 0.000033781 4 6 0.000000894 -0.000006073 -0.000033781 5 6 -0.000002991 0.000008022 0.000002132 6 6 -0.000004814 -0.000000850 -0.000001246 7 1 0.000001315 0.000004401 0.000006823 8 1 0.000003008 -0.000003948 -0.000000291 9 1 0.000003008 -0.000003948 0.000000291 10 1 0.000001315 0.000004401 -0.000006823 11 1 0.000000808 -0.000002974 -0.000001621 12 1 0.000000284 0.000000100 0.000001969 13 1 0.000001498 0.000001321 -0.000000116 14 1 0.000000808 -0.000002974 0.000001621 15 1 0.000000284 0.000000100 -0.000001969 16 1 0.000001498 0.000001321 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033781 RMS 0.000007623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026131 RMS 0.000004194 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.60D-08 DEPred=-6.13D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00230 0.00367 0.00630 0.01697 0.01912 Eigenvalues --- 0.03202 0.03202 0.03248 0.03359 0.03839 Eigenvalues --- 0.04857 0.05338 0.05533 0.08907 0.09661 Eigenvalues --- 0.13043 0.13466 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16289 0.21455 0.22000 Eigenvalues --- 0.22004 0.22733 0.27881 0.31323 0.32524 Eigenvalues --- 0.35378 0.35470 0.35617 0.35936 0.36508 Eigenvalues --- 0.36645 0.36652 0.36774 0.36809 0.36945 Eigenvalues --- 0.62971 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.79447000D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04523 -0.03923 -0.00553 -0.00442 0.00396 Iteration 1 RMS(Cart)= 0.00011150 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R2 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R3 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 R4 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R5 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R6 2.97918 -0.00003 -0.00002 -0.00010 -0.00012 2.97906 R7 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R8 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R9 2.85418 0.00001 0.00000 0.00002 0.00003 2.85421 R10 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R11 2.05100 0.00000 0.00000 0.00001 0.00001 2.05101 R12 2.48645 0.00000 0.00000 0.00000 0.00000 2.48646 R13 2.03255 0.00000 0.00000 0.00000 0.00000 2.03255 R14 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R15 2.03059 0.00000 0.00000 -0.00001 0.00000 2.03059 A1 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A2 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A3 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 A4 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A5 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A6 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A7 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A8 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A9 1.89863 -0.00001 0.00000 -0.00006 -0.00005 1.89857 A10 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A11 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A12 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 A13 2.00291 0.00000 -0.00002 0.00000 -0.00002 2.00289 A14 1.89688 0.00001 0.00000 0.00007 0.00007 1.89695 A15 1.89693 0.00000 0.00002 -0.00002 0.00000 1.89693 A16 1.89863 -0.00001 0.00000 -0.00006 -0.00005 1.89857 A17 1.89630 0.00000 0.00000 0.00001 0.00002 1.89632 A18 1.86764 0.00000 0.00000 -0.00001 -0.00001 1.86763 A19 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A20 2.02675 0.00000 0.00001 -0.00002 -0.00001 2.02674 A21 2.08456 0.00000 0.00000 0.00002 0.00002 2.08457 A22 2.12646 0.00000 0.00000 0.00000 0.00000 2.12646 A23 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A24 2.03011 0.00000 0.00000 0.00000 0.00000 2.03010 D1 -3.12714 0.00000 -0.00003 0.00007 0.00004 -3.12710 D2 -0.00528 0.00000 0.00001 0.00001 0.00003 -0.00526 D3 0.01841 0.00000 -0.00002 0.00001 0.00000 0.01840 D4 3.14026 0.00000 0.00003 -0.00004 -0.00002 3.14025 D5 -2.03509 0.00000 0.00012 -0.00002 0.00010 -2.03500 D6 2.12103 0.00000 0.00011 -0.00001 0.00010 2.12112 D7 0.09367 0.00000 0.00010 0.00002 0.00013 0.09380 D8 1.12565 0.00000 0.00008 0.00003 0.00011 1.12575 D9 -1.00142 0.00000 0.00006 0.00004 0.00011 -1.00131 D10 -3.02878 0.00000 0.00006 0.00008 0.00014 -3.02864 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.12971 0.00000 -0.00001 -0.00002 -0.00003 2.12967 D13 -2.12672 0.00000 0.00000 0.00000 -0.00001 -2.12673 D14 2.12672 0.00000 0.00000 0.00000 0.00001 2.12673 D15 -2.02675 0.00000 -0.00001 -0.00002 -0.00003 -2.02678 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.12971 0.00000 0.00001 0.00002 0.00003 -2.12967 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02675 0.00000 0.00001 0.00002 0.00003 2.02678 D20 2.03509 0.00000 -0.00012 0.00002 -0.00010 2.03500 D21 -1.12565 0.00000 -0.00008 -0.00003 -0.00011 -1.12575 D22 -0.09367 0.00000 -0.00010 -0.00002 -0.00013 -0.09380 D23 3.02878 0.00000 -0.00006 -0.00008 -0.00014 3.02864 D24 -2.12103 0.00000 -0.00011 0.00001 -0.00010 -2.12112 D25 1.00142 0.00000 -0.00006 -0.00004 -0.00011 1.00131 D26 3.12714 0.00000 0.00003 -0.00007 -0.00004 3.12710 D27 -0.01841 0.00000 0.00002 -0.00001 0.00000 -0.01840 D28 0.00528 0.00000 -0.00001 -0.00001 -0.00003 0.00526 D29 -3.14026 0.00000 -0.00003 0.00004 0.00002 -3.14025 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-3.711368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5104 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5765 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0853 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0832 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5104 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0832 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0733 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,15) 121.8373 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.8458 -DE/DX = 0.0 ! ! A3 A(15,1,16) 116.3165 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4305 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.4363 -DE/DX = 0.0 ! ! A6 A(3,2,14) 116.1243 -DE/DX = 0.0 ! ! A7 A(2,3,4) 114.7585 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.6501 -DE/DX = 0.0 ! ! A9 A(2,3,10) 108.7834 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6861 -DE/DX = 0.0 ! ! A11 A(4,3,10) 108.6835 -DE/DX = 0.0 ! ! A12 A(9,3,10) 107.0076 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7585 -DE/DX = 0.0 ! ! A14 A(3,4,7) 108.6835 -DE/DX = 0.0 ! ! A15 A(3,4,8) 108.6861 -DE/DX = 0.0 ! ! A16 A(5,4,7) 108.7834 -DE/DX = 0.0 ! ! A17 A(5,4,8) 108.6501 -DE/DX = 0.0 ! ! A18 A(7,4,8) 107.0076 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.1243 -DE/DX = 0.0 ! ! A21 A(6,5,11) 119.4363 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.8373 -DE/DX = 0.0 ! ! A23 A(5,6,13) 121.8458 -DE/DX = 0.0 ! ! A24 A(12,6,13) 116.3165 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.1717 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -0.3027 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 1.0546 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 179.9237 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -116.6022 -DE/DX = 0.0 ! ! D6 D(1,2,3,9) 121.5259 -DE/DX = 0.0 ! ! D7 D(1,2,3,10) 5.3669 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 64.4949 -DE/DX = 0.0 ! ! D9 D(14,2,3,9) -57.3771 -DE/DX = 0.0 ! ! D10 D(14,2,3,10) -173.5361 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) 122.0233 -DE/DX = 0.0 ! ! D13 D(2,3,4,8) -121.8524 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) 121.8524 -DE/DX = 0.0 ! ! D15 D(9,3,4,7) -116.1244 -DE/DX = 0.0 ! ! D16 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D17 D(10,3,4,5) -122.0233 -DE/DX = 0.0 ! ! D18 D(10,3,4,7) 0.0 -DE/DX = 0.0 ! ! D19 D(10,3,4,8) 116.1244 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 116.6022 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) -64.4949 -DE/DX = 0.0 ! ! D22 D(7,4,5,6) -5.3669 -DE/DX = 0.0 ! ! D23 D(7,4,5,11) 173.5361 -DE/DX = 0.0 ! ! D24 D(8,4,5,6) -121.5259 -DE/DX = 0.0 ! ! D25 D(8,4,5,11) 57.3771 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) 179.1717 -DE/DX = 0.0 ! ! D27 D(4,5,6,13) -1.0546 -DE/DX = 0.0 ! ! D28 D(11,5,6,12) 0.3027 -DE/DX = 0.0 ! ! D29 D(11,5,6,13) -179.9237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589948 0.821535 -2.173656 2 6 0 0.348404 0.288663 -1.420791 3 6 0 0.261070 -1.080089 -0.788257 4 6 0 0.261070 -1.080089 0.788257 5 6 0 0.348404 0.288663 1.420791 6 6 0 -0.589948 0.821536 2.173656 7 1 0 -0.641758 -1.567685 1.135238 8 1 0 1.098054 -1.677174 1.135982 9 1 0 1.098054 -1.677174 -1.135982 10 1 0 -0.641758 -1.567685 -1.135238 11 1 0 1.256697 0.836148 1.241531 12 1 0 -0.478511 1.794188 2.613651 13 1 0 -1.511527 0.308537 2.379001 14 1 0 1.256697 0.836148 -1.241531 15 1 0 -0.478511 1.794188 -2.613651 16 1 0 -1.511527 0.308537 -2.379001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315775 0.000000 3 C 2.501947 1.510367 0.000000 4 C 3.621234 2.600193 1.576515 0.000000 5 C 3.752932 2.841581 2.600193 1.510367 0.000000 6 C 4.347312 3.752932 3.621234 2.501947 1.315775 7 H 4.081647 3.310549 2.180065 1.083164 2.123203 8 H 4.477343 3.311129 2.181685 1.085340 2.123112 9 H 3.188991 2.123112 1.085340 2.181685 3.311129 10 H 2.605642 2.123203 1.083164 2.180065 3.310549 11 H 3.882500 2.865779 2.963660 2.206512 1.075579 12 H 4.886387 4.384873 4.514580 3.484324 2.091246 13 H 4.673239 4.230621 3.886118 2.756964 2.092345 14 H 2.068614 1.075579 2.206512 2.963660 2.865779 15 H 1.073344 2.091246 3.484324 4.514580 4.384873 16 H 1.074543 2.092345 2.756964 3.886118 4.230621 6 7 8 9 10 6 C 0.000000 7 H 2.605642 0.000000 8 H 3.188991 1.743253 0.000000 9 H 4.477343 2.863106 2.271965 0.000000 10 H 4.081647 2.270476 2.863106 1.743253 0.000000 11 H 2.068614 3.064938 2.520535 3.463311 3.877058 12 H 1.073344 3.676214 4.088938 5.347491 5.038156 13 H 1.074543 2.413225 3.506858 4.807085 4.077571 14 H 3.882500 3.877058 3.463311 2.520535 3.064938 15 H 4.886387 5.038156 5.347491 4.088938 3.676214 16 H 4.673239 4.077571 4.807085 3.506858 2.413225 11 12 13 14 15 11 H 0.000000 12 H 2.410705 0.000000 13 H 3.038959 1.824648 0.000000 14 H 2.483062 4.334883 4.587994 0.000000 15 H 4.334883 5.227302 5.310448 2.410705 0.000000 16 H 4.587994 5.310448 4.758003 3.038959 1.824648 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194330 -0.992987 -2.173656 2 6 0 -0.444496 -0.123299 -1.420791 3 6 0 0.194330 1.090378 -0.788257 4 6 0 0.194330 1.090378 0.788257 5 6 0 -0.444496 -0.123299 1.420791 6 6 0 0.194330 -0.992987 2.173656 7 1 0 1.217576 1.166649 1.135238 8 1 0 -0.325741 1.977269 1.135982 9 1 0 -0.325741 1.977269 -1.135982 10 1 0 1.217576 1.166649 -1.135238 11 1 0 -1.497193 -0.252004 1.241531 12 1 0 -0.304696 -1.835272 2.613651 13 1 0 1.245068 -0.901189 2.379001 14 1 0 -1.497193 -0.252004 -1.241531 15 1 0 -0.304696 -1.835272 -2.613651 16 1 0 1.245068 -0.901189 -2.379001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579687 2.2199081 1.7912416 ********************************************************************** 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 -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97382 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58588 -0.56073 -0.52188 -0.49432 -0.48284 Alpha occ. eigenvalues -- -0.45684 -0.35929 -0.35723 Alpha virt. eigenvalues -- 0.18070 0.20812 0.27381 0.27747 0.30855 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35618 0.38017 Alpha virt. eigenvalues -- 0.41245 0.43387 0.45778 0.46629 0.58429 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84358 0.93004 0.94798 Alpha virt. eigenvalues -- 0.95185 0.97835 1.01089 1.01895 1.08044 Alpha virt. eigenvalues -- 1.08248 1.08917 1.10396 1.12357 1.13130 Alpha virt. eigenvalues -- 1.17545 1.20614 1.27065 1.31017 1.32944 Alpha virt. eigenvalues -- 1.34753 1.35952 1.37635 1.40341 1.41664 Alpha virt. eigenvalues -- 1.42751 1.46248 1.59601 1.69084 1.69387 Alpha virt. eigenvalues -- 1.76525 1.91980 1.96148 2.14992 2.23595 Alpha virt. eigenvalues -- 2.65460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188407 0.549236 -0.080410 0.001359 0.000062 -0.000239 2 C 0.549236 5.264787 0.272929 -0.065218 -0.015073 0.000062 3 C -0.080410 0.272929 5.449470 0.219800 -0.065218 0.001359 4 C 0.001359 -0.065218 0.219800 5.449470 0.272929 -0.080410 5 C 0.000062 -0.015073 -0.065218 0.272929 5.264787 0.549236 6 C -0.000239 0.000062 0.001359 -0.080410 0.549236 5.188407 7 H -0.000008 0.002639 -0.038784 0.394194 -0.051274 0.001158 8 H -0.000034 0.002738 -0.045248 0.386927 -0.050418 0.001019 9 H 0.001019 -0.050418 0.386927 -0.045248 0.002738 -0.000034 10 H 0.001158 -0.051274 0.394194 -0.038784 0.002639 -0.000008 11 H -0.000010 0.000224 -0.000010 -0.040176 0.399252 -0.040898 12 H 0.000005 0.000013 -0.000067 0.002690 -0.051125 0.395922 13 H -0.000006 0.000023 0.000012 -0.001792 -0.055169 0.400198 14 H -0.040898 0.399252 -0.040176 -0.000010 0.000224 -0.000010 15 H 0.395922 -0.051125 0.002690 -0.000067 0.000013 0.000005 16 H 0.400198 -0.055169 -0.001792 0.000012 0.000023 -0.000006 7 8 9 10 11 12 1 C -0.000008 -0.000034 0.001019 0.001158 -0.000010 0.000005 2 C 0.002639 0.002738 -0.050418 -0.051274 0.000224 0.000013 3 C -0.038784 -0.045248 0.386927 0.394194 -0.000010 -0.000067 4 C 0.394194 0.386927 -0.045248 -0.038784 -0.040176 0.002690 5 C -0.051274 -0.050418 0.002738 0.002639 0.399252 -0.051125 6 C 0.001158 0.001019 -0.000034 -0.000008 -0.040898 0.395922 7 H 0.491307 -0.024111 0.001908 -0.004434 0.002229 0.000068 8 H -0.024111 0.508884 -0.003620 0.001908 -0.000619 -0.000069 9 H 0.001908 -0.003620 0.508884 -0.024111 0.000061 0.000001 10 H -0.004434 0.001908 -0.024111 0.491307 -0.000007 0.000001 11 H 0.002229 -0.000619 0.000061 -0.000007 0.460029 -0.002060 12 H 0.000068 -0.000069 0.000001 0.000001 -0.002060 0.467945 13 H 0.002468 0.000068 -0.000001 -0.000005 0.002321 -0.021773 14 H -0.000007 0.000061 -0.000619 0.002229 0.001108 -0.000002 15 H 0.000001 0.000001 -0.000069 0.000068 -0.000002 0.000000 16 H -0.000005 -0.000001 0.000068 0.002468 0.000001 0.000000 13 14 15 16 1 C -0.000006 -0.040898 0.395922 0.400198 2 C 0.000023 0.399252 -0.051125 -0.055169 3 C 0.000012 -0.040176 0.002690 -0.001792 4 C -0.001792 -0.000010 -0.000067 0.000012 5 C -0.055169 0.000224 0.000013 0.000023 6 C 0.400198 -0.000010 0.000005 -0.000006 7 H 0.002468 -0.000007 0.000001 -0.000005 8 H 0.000068 0.000061 0.000001 -0.000001 9 H -0.000001 -0.000619 -0.000069 0.000068 10 H -0.000005 0.002229 0.000068 0.002468 11 H 0.002321 0.001108 -0.000002 0.000001 12 H -0.021773 -0.000002 0.000000 0.000000 13 H 0.470764 0.000001 0.000000 0.000000 14 H 0.000001 0.460029 -0.002060 0.002321 15 H 0.000000 -0.002060 0.467945 -0.021773 16 H 0.000000 0.002321 -0.021773 0.470764 Mulliken atomic charges: 1 1 C -0.415761 2 C -0.203626 3 C -0.455675 4 C -0.455675 5 C -0.203626 6 C -0.415761 7 H 0.222649 8 H 0.222514 9 H 0.222514 10 H 0.222649 11 H 0.218556 12 H 0.208453 13 H 0.202891 14 H 0.218556 15 H 0.208453 16 H 0.202891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004418 2 C 0.014930 3 C -0.010512 4 C -0.010512 5 C 0.014930 6 C -0.004418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.3235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3588 Z= 0.0000 Tot= 0.3648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4213 YY= -38.3382 ZZ= -41.5585 XY= 0.4724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3514 YY= 0.4344 ZZ= -2.7858 XY= 0.4724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4845 YYY= 0.6962 ZZZ= 0.0000 XYY= -1.9193 XXY= -0.5456 XXZ= 0.0000 XZZ= 4.2029 YZZ= -7.8912 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2358 YYYY= -255.8576 ZZZZ= -702.5158 XXXY= -3.5846 XXXZ= 0.0000 YYYX= -4.4093 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6001 XXZZ= -119.0002 YYZZ= -137.1973 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7048 N-N= 2.186106383074D+02 E-N=-9.754757482702D+02 KE= 2.312653736585D+02 Symmetry A' KE= 1.162286731678D+02 Symmetry A" KE= 1.150367004906D+02 1|1|UNPC-CHWS-143|FOpt|RHF|3-21G|C6H10|MH2710|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||boat-IRC-last-opti||0,1|C,-0.5899475716,0.821 5354715,-2.1736560517|C,0.3484039151,0.2886633619,-1.4207905129|C,0.26 10703149,-1.0800893254,-0.7882573195|C,0.2610703122,-1.0800893011,0.78 82573534|C,0.3484039103,0.2886634056,1.420790505|C,-0.589947579,0.8215 355384,2.1736560242|H,-0.6417578764,-1.5676853626,1.1352381153|H,1.098 0536518,-1.6771737216,1.1359823438|H,1.0980536556,-1.6771737565,-1.135 9822887|H,-0.6417578725,-1.5676853975,-1.1352380695|H,1.2566966147,0.8 361483863,1.2415308367|H,-0.4785111531,1.7941879423,2.6136509907|H,-1. 5115268942,0.3085372466,2.3790013517|H,1.2566966189,0.8361483482,-1.24 15308583|H,-0.4785111443,1.7941878619,-2.6136510477|H,-1.5115268861,0. 3085371735,-2.3790013665||Version=EM64W-G09RevC.01|State=1-A'|HF=-231. 6830255|RMSD=4.014e-009|RMSF=7.623e-006|Dipole=0.0813328,-0.1182507,0. |Quadrupole=1.248496,0.8226821,-2.0711781,0.7653991,0.,0.|PG=CS [X(C6H 10)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 16:13:47 2013.