Entering Link 1 = C:\G09W\l1.exe PID= 840. 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 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_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; -------------- react_gauche_1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44415 -0.69525 0.35429 H -2.56371 -0.47511 1.39455 H -1.73972 -0.01425 -0.07573 C -1.92953 -2.13747 0.19063 H -0.9871 -2.23838 0.68717 H -2.63396 -2.81847 0.62065 C -1.75745 -2.45431 -1.30657 H -1.40584 -3.41742 -1.61263 C -3.80054 -0.55002 -0.36035 H -4.31164 0.38999 -0.35213 C -4.34684 -1.61277 -0.99963 H -3.83575 -2.55277 -1.00785 H -5.28927 -1.51186 -1.49616 C -2.05136 -1.5133 -2.23645 H -2.40297 -0.55018 -1.93039 H -1.9318 -1.73344 -3.27671 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -120.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 120.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 0.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -120.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 120.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -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 -2.444151 -0.695254 0.354290 2 1 0 -2.563711 -0.475112 1.394551 3 1 0 -1.739724 -0.014250 -0.075726 4 6 0 -1.929532 -2.137469 0.190633 5 1 0 -0.987103 -2.238381 0.687166 6 1 0 -2.633959 -2.818473 0.620649 7 6 0 -1.757455 -2.454309 -1.306565 8 1 0 -1.405842 -3.417424 -1.612632 9 6 0 -3.800543 -0.550017 -0.360347 10 1 0 -4.311639 0.389990 -0.352133 11 6 0 -4.346844 -1.612767 -0.999632 12 1 0 -3.835748 -2.552774 -1.007847 13 1 0 -5.289273 -1.511856 -1.496165 14 6 0 -2.051359 -1.513301 -2.236454 15 1 0 -2.402971 -0.550185 -1.930387 16 1 0 -1.931797 -1.733442 -3.276715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.515264 4.363601 3.749020 2.272510 2.618121 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.618121 2.618121 3.515264 4.363601 11 C 2.509019 3.194673 3.194673 2.745076 3.811107 12 H 2.691159 3.421443 3.421443 2.289649 3.329668 13 H 3.490808 4.106064 4.106065 3.811107 4.878877 14 C 2.745076 3.811107 2.648210 2.509019 3.194673 15 H 2.289649 3.329668 2.041296 2.691159 3.421443 16 H 3.811107 4.878877 3.638522 3.490808 4.106064 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.618121 1.070000 0.000000 9 C 2.732978 2.948875 3.940157 0.000000 10 H 3.749020 3.940157 4.952668 1.070000 0.000000 11 C 2.648210 2.739952 3.504575 1.355200 2.105120 12 H 2.041297 2.101958 2.649118 2.105120 3.052261 13 H 3.638522 3.660315 4.327331 2.105120 2.425200 14 C 3.194673 1.355200 2.105120 2.739952 3.504575 15 H 3.421444 2.105120 3.052261 2.101960 2.649119 16 H 4.106065 2.105120 2.425200 3.660315 4.327331 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.609381 2.402919 3.321463 0.000000 15 H 2.402921 2.629504 3.073126 1.070000 0.000000 16 H 3.321463 3.073124 3.806849 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 0.600824 1.130328 0.481571 2 1 0 1.194590 2.003979 0.311056 3 1 0 0.248204 1.130328 1.491798 4 6 0 -0.600824 1.130328 -0.481571 5 1 0 -1.194589 2.003979 -0.311056 6 1 0 -0.248203 1.130328 -1.491798 7 6 0 -1.455403 -0.127077 -0.236156 8 1 0 -2.337397 -0.296403 -0.817804 9 6 0 1.455403 -0.127077 0.236156 10 1 0 2.337397 -0.296403 0.817804 11 6 0 1.090348 -1.019135 -0.716490 12 1 0 0.208353 -0.849810 -1.298137 13 1 0 1.684115 -1.892786 -0.887006 14 6 0 -1.090348 -1.019135 0.716490 15 1 0 -0.208355 -0.849809 1.298139 16 1 0 -1.684116 -1.892785 0.887007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7813437 3.6598653 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 233.8396877098 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) = -231.641077940 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 5.460075 0.393666 0.382723 0.260045 -0.039584 -0.044366 2 H 0.393666 0.478791 -0.023502 -0.039584 -0.002096 -0.001270 3 H 0.382723 -0.023502 0.502367 -0.044366 -0.001270 0.003350 4 C 0.260045 -0.039584 -0.044366 5.460075 0.393666 0.382723 5 H -0.039584 -0.002096 -0.001270 0.393666 0.478791 -0.023502 6 H -0.044366 -0.001270 0.003350 0.382723 -0.023502 0.502367 7 C -0.085597 0.003396 -0.002179 0.272260 -0.041462 -0.049192 8 H 0.002076 -0.000021 -0.000018 -0.031580 -0.000586 -0.000261 9 C 0.272260 -0.041462 -0.049192 -0.085597 0.003396 -0.002179 10 H -0.031580 -0.000586 -0.000261 0.002076 -0.000021 -0.000018 11 C -0.081516 0.001646 0.001727 -0.017568 0.000101 0.001662 12 H -0.001982 -0.000048 0.000226 -0.008822 0.000397 0.001597 13 H 0.002703 -0.000056 -0.000059 0.000090 0.000000 -0.000048 14 C -0.017568 0.000101 0.001662 -0.081516 0.001646 0.001727 15 H -0.008822 0.000397 0.001597 -0.001982 -0.000048 0.000226 16 H 0.000090 0.000000 -0.000048 0.002703 -0.000056 -0.000059 7 8 9 10 11 12 1 C -0.085597 0.002076 0.272260 -0.031580 -0.081516 -0.001982 2 H 0.003396 -0.000021 -0.041462 -0.000586 0.001646 -0.000048 3 H -0.002179 -0.000018 -0.049192 -0.000261 0.001727 0.000226 4 C 0.272260 -0.031580 -0.085597 0.002076 -0.017568 -0.008822 5 H -0.041462 -0.000586 0.003396 -0.000021 0.000101 0.000397 6 H -0.049192 -0.000261 -0.002179 -0.000018 0.001662 0.001597 7 C 5.379587 0.405019 0.006856 -0.000054 -0.030520 -0.020586 8 H 0.405019 0.444419 -0.000054 0.000000 0.000357 -0.000025 9 C 0.006856 -0.000054 5.379587 0.405019 0.538665 -0.054953 10 H -0.000054 0.000000 0.405019 0.444419 -0.040285 0.001802 11 C -0.030520 0.000357 0.538665 -0.040285 5.301803 0.409791 12 H -0.020586 -0.000025 -0.054953 0.001802 0.409791 0.449451 13 H 0.000455 0.000003 -0.049488 -0.001653 0.394757 -0.017924 14 C 0.538665 -0.040285 -0.030520 0.000357 -0.071417 -0.009234 15 H -0.054953 0.001802 -0.020586 -0.000025 -0.009234 0.000957 16 H -0.049488 -0.001653 0.000455 0.000003 0.001430 0.000181 13 14 15 16 1 C 0.002703 -0.017568 -0.008822 0.000090 2 H -0.000056 0.000101 0.000397 0.000000 3 H -0.000059 0.001662 0.001597 -0.000048 4 C 0.000090 -0.081516 -0.001982 0.002703 5 H 0.000000 0.001646 -0.000048 -0.000056 6 H -0.000048 0.001727 0.000226 -0.000059 7 C 0.000455 0.538665 -0.054953 -0.049488 8 H 0.000003 -0.040285 0.001802 -0.001653 9 C -0.049488 -0.030520 -0.020586 0.000455 10 H -0.001653 0.000357 -0.000025 0.000003 11 C 0.394757 -0.071417 -0.009234 0.001430 12 H -0.017924 -0.009234 0.000957 0.000181 13 H 0.461246 0.001430 0.000181 -0.000019 14 C 0.001430 5.301802 0.409791 0.394757 15 H 0.000181 0.409791 0.449451 -0.017924 16 H -0.000019 0.394757 -0.017924 0.461246 Mulliken atomic charges: 1 1 C -0.462624 2 H 0.230628 3 H 0.227242 4 C -0.462624 5 H 0.230628 6 H 0.227242 7 C -0.272208 8 H 0.220807 9 C -0.272208 10 H 0.220807 11 C -0.401399 12 H 0.249172 13 H 0.208381 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 -0.004753 4 C -0.004753 7 C -0.051401 9 C -0.051401 11 C 0.056154 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= -39.1313 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= 0.6057 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= -261.0404 ZZZZ= -137.3139 XXXY= 0.0000 XXXZ= 18.4114 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.1469 ZZZY= 0.0000 XXYY= -95.1901 XXZZ= -85.2393 YYZZ= -67.9206 XXYZ= 0.0000 YYXZ= -4.1525 ZZXY= 0.0000 N-N= 2.338396877098D+02 E-N=-1.006108309086D+03 KE= 2.313504775840D+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 -0.022308622 -0.011350361 -0.007442483 2 1 -0.000156701 0.004707197 0.010471214 3 1 0.007745487 0.008370016 0.000418988 4 6 0.005518527 0.008917547 -0.023914824 5 1 0.009064077 -0.003416555 0.006164264 6 1 -0.003424856 -0.007743969 0.007650257 7 6 0.005591711 0.045400448 -0.026134221 8 1 -0.000042725 -0.004116136 0.002532121 9 6 -0.021843113 -0.047755242 -0.004217024 10 1 0.001856821 0.004378984 0.000855961 11 6 -0.008204695 0.043661443 0.039965751 12 1 -0.019921223 0.004864030 -0.003347767 13 1 -0.002759331 -0.003148006 -0.001873349 14 6 0.040479474 -0.038984905 0.020310279 15 1 0.008624051 -0.006500955 -0.017750521 16 1 -0.000218881 0.002716464 -0.003688645 ------------------------------------------------------------------- Cartesian Forces: Max 0.047755242 RMS 0.017988925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.119507953 RMS 0.035470819 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 776704 trying DSYEV. 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=-2.17877744D-01 EMin= 2.36824108D-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)= 0.31404332 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 0.01117 0.00000 0.00917 0.00917 2.03118 R2 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R3 2.91018 0.02911 0.00000 0.02804 0.02804 2.93822 R4 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R5 2.02201 0.01117 0.00000 0.00917 0.00917 2.03118 R6 2.02201 0.01026 0.00000 0.00842 0.00842 2.03043 R7 2.91018 0.03043 0.00000 0.02931 0.02931 2.93949 R8 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R9 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R10 2.02201 0.00297 0.00000 0.00244 0.00244 2.02444 R11 2.56096 -0.03952 0.00000 -0.02529 -0.02529 2.53566 R12 2.02201 -0.01376 0.00000 -0.01130 -0.01130 2.01071 R13 2.02201 0.00300 0.00000 0.00247 0.00247 2.02447 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 1.91063 0.01353 0.00000 0.00450 0.00314 1.91378 A2 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A3 1.91063 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A4 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 A5 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A6 1.91063 0.11951 0.00000 0.13547 0.13547 2.04611 A7 1.91063 -0.01900 0.00000 -0.01932 -0.01727 1.89337 A8 1.91063 -0.04356 0.00000 -0.04614 -0.04872 1.86191 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 -0.06442 0.00000 -0.08329 -0.08273 1.82791 A12 1.91063 -0.00605 0.00000 0.00878 0.00814 1.91877 A13 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A14 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A15 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A16 2.09440 -0.04701 0.00000 -0.05266 -0.05277 2.04162 A17 2.09440 0.08677 0.00000 0.09603 0.09591 2.19031 A18 2.09440 -0.03976 0.00000 -0.04337 -0.04349 2.05091 A19 2.09440 0.01743 0.00000 0.02235 0.02233 2.11673 A20 2.09440 -0.00525 0.00000 -0.00674 -0.00675 2.08764 A21 2.09440 -0.01217 0.00000 -0.01561 -0.01562 2.07877 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 -1.04720 0.02428 0.00000 0.04943 0.04943 -0.99777 D2 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D3 3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D4 1.04720 0.00253 0.00000 0.01485 0.01547 1.06267 D5 3.14159 -0.01921 0.00000 -0.01972 -0.01849 3.12310 D6 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D7 3.14159 0.04163 0.00000 0.08031 0.07970 -3.06190 D8 -1.04720 0.01988 0.00000 0.04574 0.04573 -1.00146 D9 1.04720 0.05897 0.00000 0.11120 0.10996 1.15716 D10 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D11 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D12 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D13 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D14 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D15 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D16 3.14159 0.00488 0.00000 0.00769 0.00540 -3.13619 D17 0.00000 0.01873 0.00000 0.03688 0.03453 0.03453 D18 1.04720 -0.00558 0.00000 -0.00060 0.00081 1.04801 D19 -2.09440 0.00827 0.00000 0.02859 0.02995 -2.06445 D20 -1.04720 0.02101 0.00000 0.03952 0.04048 -1.00672 D21 2.09440 0.03486 0.00000 0.06870 0.06961 2.16400 D22 0.00000 -0.00229 0.00000 -0.00541 -0.00546 -0.00545 D23 3.14159 -0.00741 0.00000 -0.01556 -0.01560 3.12599 D24 -3.14159 0.01156 0.00000 0.02377 0.02381 -3.11778 D25 0.00000 0.00644 0.00000 0.01363 0.01367 0.01367 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 0.929570 0.001800 NO RMS Displacement 0.321970 0.001200 NO Predicted change in Energy=-9.528519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547456 -0.732055 0.362056 2 1 0 -2.648554 -0.595177 1.423352 3 1 0 -1.889043 0.016998 -0.037781 4 6 0 -1.867981 -2.106719 0.104887 5 1 0 -0.923752 -2.121430 0.618229 6 1 0 -2.517430 -2.854473 0.521465 7 6 0 -1.522659 -2.465463 -1.368773 8 1 0 -1.059261 -3.415716 -1.541810 9 6 0 -3.983442 -0.531344 -0.201216 10 1 0 -4.445711 0.419073 -0.026071 11 6 0 -4.699294 -1.457124 -0.857687 12 1 0 -4.307013 -2.428272 -1.045105 13 1 0 -5.688912 -1.221161 -1.193352 14 6 0 -1.727653 -1.673109 -2.432079 15 1 0 -2.163603 -0.708288 -2.326223 16 1 0 -1.439890 -2.010767 -3.407206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074852 0.000000 3 H 1.074457 1.756851 0.000000 4 C 1.554839 2.152302 2.128608 0.000000 5 H 2.152302 2.439798 2.436189 1.074852 0.000000 6 H 2.128608 2.436189 2.992152 1.074457 1.756851 7 C 2.655312 3.544231 2.840491 1.555512 2.103622 8 H 3.611297 4.390157 3.838511 2.253688 2.521766 9 C 1.555512 2.103622 2.171151 2.655312 3.544231 10 H 2.253688 2.521766 2.588117 3.611297 4.390157 11 C 2.577577 3.186162 3.277619 3.060205 4.107840 12 H 2.820159 3.493424 3.583383 2.715650 3.782498 13 H 3.539388 4.059899 4.160215 4.131483 5.176781 14 C 3.060204 4.107840 2.935162 2.577577 3.186162 15 H 2.715650 3.782497 2.416277 2.820159 3.493423 16 H 4.131482 5.176781 3.958106 3.539388 4.059899 6 7 8 9 10 6 H 0.000000 7 C 2.171151 0.000000 8 H 2.588117 1.071289 0.000000 9 C 2.840491 3.340578 4.320605 0.000000 10 H 3.838511 4.320605 5.335833 1.071289 0.000000 11 C 2.935162 3.371790 4.189743 1.341815 2.067850 12 H 2.416278 2.803351 3.430693 2.101234 3.027382 13 H 3.958106 4.351635 5.135286 2.090170 2.366107 14 C 3.277619 1.341815 2.067850 3.371789 4.189742 15 H 3.583383 2.101234 3.027382 2.803351 3.430694 16 H 4.160215 2.090170 2.366107 4.351635 5.135286 11 12 13 14 15 11 C 0.000000 12 H 1.064020 0.000000 13 H 1.071305 1.840852 0.000000 14 C 3.369868 3.024412 4.174958 0.000000 15 H 3.024414 3.032131 3.738213 1.064020 0.000000 16 H 4.174958 3.738212 4.855802 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 0.611622 1.090290 0.479895 2 1 0 1.180764 1.985455 0.306511 3 1 0 0.218922 1.099807 1.479972 4 6 0 -0.611622 1.090290 -0.479895 5 1 0 -1.180765 1.985455 -0.306511 6 1 0 -0.218922 1.099807 -1.479972 7 6 0 -1.638509 -0.067684 -0.324275 8 1 0 -2.477027 -0.066486 -0.991018 9 6 0 1.638509 -0.067684 0.324275 10 1 0 2.477027 -0.066485 0.991018 11 6 0 1.577243 -1.045359 -0.592712 12 1 0 0.782413 -1.091726 -1.298569 13 1 0 2.346281 -1.790530 -0.624233 14 6 0 -1.577243 -1.045359 0.592712 15 1 0 -0.782414 -1.091725 1.298570 16 1 0 -2.346281 -1.790530 0.624234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9859716 2.6886072 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 222.1530830045 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 -0.015364914 -0.006226749 -0.018150305 2 1 0.006865894 0.002298321 0.008493001 3 1 0.000548891 0.011099455 0.000793372 4 6 -0.006886272 0.003002646 -0.023406185 5 1 0.003362867 -0.000816215 0.010610312 6 1 0.001065167 -0.010865579 0.002221058 7 6 -0.015224313 0.031578199 -0.013230725 8 1 0.000165601 -0.004603735 0.005520505 9 6 -0.000459432 -0.033850733 -0.016060251 10 1 0.004185142 0.005234131 0.002605033 11 6 0.017636504 0.028532680 0.022370034 12 1 -0.000634595 -0.004560797 -0.004581306 13 1 -0.001873441 -0.003434999 -0.001237582 14 6 0.010551756 -0.024448235 0.030274138 15 1 -0.003735267 0.003927579 -0.003579713 16 1 -0.000203587 0.003134031 -0.002641386 ------------------------------------------------------------------- Cartesian Forces: Max 0.033850733 RMS 0.012899116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030337816 RMS 0.007359549 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=-1.30243162D-02 EMin= 2.36816233D-03 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.07575506 RMS(Int)= 0.00210973 Iteration 2 RMS(Cart)= 0.00333462 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 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R2 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R3 2.93822 -0.00652 0.00006 -0.02515 -0.02509 2.91313 R4 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R5 2.03118 0.00803 0.00002 0.01968 0.01970 2.05087 R6 2.03043 0.00778 0.00002 0.01911 0.01913 2.04956 R7 2.93949 -0.01957 0.00006 -0.06894 -0.06888 2.87061 R8 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R9 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R10 2.02444 0.00326 0.00000 0.00815 0.00816 2.03260 R11 2.53566 -0.03034 -0.00005 -0.05164 -0.05169 2.48398 R12 2.01071 0.00474 -0.00002 0.01363 0.01361 2.02432 R13 2.02447 0.00136 0.00000 0.00323 0.00323 2.02770 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 1.91378 -0.00394 0.00001 -0.04411 -0.04363 1.87015 A2 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A3 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A4 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 A5 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A6 2.04611 -0.00555 0.00027 -0.03169 -0.03138 2.01473 A7 1.89337 -0.00255 -0.00003 -0.02466 -0.02435 1.86902 A8 1.86191 0.00804 -0.00010 0.06537 0.06558 1.92749 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 1.82791 0.00548 -0.00017 0.03654 0.03603 1.86393 A12 1.91877 -0.00196 0.00002 -0.00737 -0.00713 1.91164 A13 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A14 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A15 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A16 2.04162 -0.00885 -0.00011 -0.04152 -0.04170 1.99992 A17 2.19031 0.00488 0.00019 0.00971 0.00982 2.20013 A18 2.05091 0.00396 -0.00009 0.03123 0.03105 2.08195 A19 2.11673 0.00257 0.00004 0.01242 0.01231 2.12904 A20 2.08764 0.00257 -0.00001 0.01561 0.01544 2.10308 A21 2.07877 -0.00512 -0.00003 -0.02774 -0.02794 2.05084 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 -0.99777 0.00341 0.00010 0.11513 0.11581 -0.88196 D2 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D3 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D4 1.06267 0.00179 0.00003 0.08575 0.08600 1.14867 D5 3.12310 0.00018 -0.00004 0.05637 0.05619 -3.10390 D6 -1.00146 0.00026 0.00009 0.07780 0.07760 -0.92386 D7 -3.06190 0.00187 0.00016 0.10719 0.10742 -2.95448 D8 -1.00146 0.00026 0.00009 0.07781 0.07760 -0.92386 D9 1.15716 0.00033 0.00022 0.09924 0.09902 1.25618 D10 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D11 -2.06445 0.00056 0.00006 0.03189 0.03194 -2.03251 D12 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D13 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D14 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D15 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D16 -3.13619 -0.00248 0.00001 -0.01551 -0.01551 3.13148 D17 0.03453 -0.00195 0.00007 0.00862 0.00830 0.04283 D18 1.04801 0.00003 0.00000 0.00776 0.00813 1.05614 D19 -2.06445 0.00056 0.00006 0.03188 0.03194 -2.03251 D20 -1.00672 0.00259 0.00008 0.04296 0.04325 -0.96347 D21 2.16400 0.00312 0.00014 0.06708 0.06705 2.23106 D22 -0.00545 -0.00233 -0.00001 -0.06234 -0.06262 -0.06807 D23 3.12599 -0.00100 -0.00003 -0.02858 -0.02888 3.09712 D24 -3.11778 -0.00161 0.00005 -0.03701 -0.03670 3.12871 D25 0.01367 -0.00027 0.00003 -0.00324 -0.00295 0.01072 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 -0.00324 -0.00295 0.01072 Item Value Threshold Converged? Maximum Force 0.030338 0.000450 NO RMS Force 0.007360 0.000300 NO Maximum Displacement 0.204152 0.001800 NO RMS Displacement 0.075156 0.001200 NO Predicted change in Energy=-7.439982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547346 -0.727313 0.292514 2 1 0 -2.581559 -0.562832 1.364707 3 1 0 -1.912032 0.043911 -0.129272 4 6 0 -1.925347 -2.119756 0.067499 5 1 0 -1.007534 -2.156208 0.645523 6 1 0 -2.578700 -2.893594 0.455593 7 6 0 -1.552484 -2.443347 -1.369100 8 1 0 -1.110813 -3.414053 -1.509041 9 6 0 -3.965696 -0.555209 -0.223448 10 1 0 -4.389773 0.418046 -0.050649 11 6 0 -4.701485 -1.486016 -0.789156 12 1 0 -4.319469 -2.466047 -0.991940 13 1 0 -5.711362 -1.276743 -1.085320 14 6 0 -1.671518 -1.636400 -2.399867 15 1 0 -2.115059 -0.665284 -2.311989 16 1 0 -1.341477 -1.944179 -3.373368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085275 0.000000 3 H 1.084580 1.745960 0.000000 4 C 1.541562 2.130112 2.172637 0.000000 5 H 2.130112 2.352366 2.501789 1.085275 0.000000 6 H 2.172637 2.501789 3.068461 1.084580 1.745960 7 C 2.587563 3.474051 2.802303 1.519063 2.106686 8 H 3.539463 4.307085 3.808311 2.196394 2.496996 9 C 1.519063 2.106686 2.141343 2.587563 3.474051 10 H 2.196394 2.496996 2.507062 3.539463 4.307085 11 C 2.527045 3.159981 3.249180 2.973622 4.019047 12 H 2.795253 3.492326 3.583272 2.640862 3.707587 13 H 3.494467 4.038311 4.134375 4.046427 5.088740 14 C 2.973622 4.019047 2.834942 2.527045 3.159981 15 H 2.640862 3.707587 2.304003 2.795253 3.492326 16 H 4.046427 5.088740 3.847362 3.494467 4.038312 6 7 8 9 10 6 H 0.000000 7 C 2.141343 0.000000 8 H 2.507062 1.075605 0.000000 9 C 2.802303 3.271266 4.239823 0.000000 10 H 3.808311 4.239823 5.250093 1.075605 0.000000 11 C 2.834942 3.342010 4.138658 1.314463 2.065917 12 H 2.304002 2.792665 3.385496 2.089746 3.034628 13 H 3.847362 4.328714 5.090450 2.076243 2.385257 14 C 3.249180 1.314463 2.065917 3.342010 4.138658 15 H 3.583272 2.089746 3.034628 2.792664 3.385496 16 H 4.134375 2.076243 2.385257 4.328714 5.090450 11 12 13 14 15 11 C 0.000000 12 H 1.071223 0.000000 13 H 1.073014 1.833175 0.000000 14 C 3.434779 3.111627 4.263534 0.000000 15 H 3.111626 3.137627 3.848635 1.071223 0.000000 16 H 4.263534 3.848635 4.977603 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 -0.572765 1.033054 -0.515794 2 1 0 -1.106020 1.971184 -0.400159 3 1 0 -0.174208 1.013900 -1.524308 4 6 0 0.572764 1.033054 0.515794 5 1 0 1.106020 1.971184 0.400159 6 1 0 0.174208 1.013900 1.524308 7 6 0 1.597000 -0.076956 0.353392 8 1 0 2.395260 -0.058277 1.074058 9 6 0 -1.597000 -0.076956 -0.353392 10 1 0 -2.395260 -0.058277 -1.074058 11 6 0 -1.610149 -0.984535 0.597366 12 1 0 -0.831614 -1.049857 1.330261 13 1 0 -2.402347 -1.706326 0.650278 14 6 0 1.610149 -0.984535 -0.597366 15 1 0 0.831614 -1.049858 -1.330261 16 1 0 2.402347 -1.706326 -0.650278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2260449 2.6864648 2.2416178 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 224.9315423316 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) = -231.686897315 A.U. after 13 cycles Convg = 0.2257D-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 -0.006982128 -0.004780106 0.000145761 2 1 0.001335130 0.002773845 0.001564579 3 1 0.001328326 -0.000643753 0.000297923 4 6 0.003698680 0.004304352 -0.006278004 5 1 0.000731452 -0.002474408 0.002294991 6 1 -0.000533702 0.000758886 0.001186116 7 6 0.001137375 0.001899989 0.004047319 8 1 -0.000249354 -0.001105734 -0.000039695 9 6 0.002842024 -0.001323378 0.003384675 10 1 0.000034804 0.001074649 -0.000361019 11 6 -0.001112124 0.002419604 -0.000240391 12 1 -0.002192643 -0.000316917 -0.000810757 13 1 -0.000567049 -0.002081131 -0.000912388 14 6 0.000575127 -0.002497442 -0.000762384 15 1 0.000528096 0.000075740 -0.002297997 16 1 -0.000574014 0.001915803 -0.001218729 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982128 RMS 0.002296589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006190610 RMS 0.002045667 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=-2.07715455D-03 EMin= 2.36824157D-03 Quartic linear search produced a step of -0.01879. Iteration 1 RMS(Cart)= 0.13919419 RMS(Int)= 0.00781735 Iteration 2 RMS(Cart)= 0.01511113 RMS(Int)= 0.00024012 Iteration 3 RMS(Cart)= 0.00011247 RMS(Int)= 0.00023110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R2 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R3 2.91313 -0.00001 0.00047 -0.00074 -0.00027 2.91286 R4 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R5 2.05087 0.00192 -0.00037 0.01342 0.01305 2.06392 R6 2.04956 0.00020 -0.00036 0.00851 0.00815 2.05771 R7 2.87061 0.00054 0.00129 -0.01175 -0.01046 2.86016 R8 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R9 2.48398 0.00300 0.00097 -0.01713 -0.01616 2.46782 R10 2.03260 0.00090 -0.00015 0.00548 0.00532 2.03792 R11 2.48398 0.00300 0.00097 -0.01713 -0.01615 2.46782 R12 2.02432 -0.00034 -0.00026 0.00027 0.00001 2.02433 R13 2.02770 0.00038 -0.00006 0.00262 0.00256 2.03026 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 1.87015 -0.00015 0.00082 -0.02535 -0.02472 1.84543 A2 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A3 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A4 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 A5 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A6 2.01473 0.00619 0.00059 0.05128 0.05159 2.06632 A7 1.86902 0.00008 0.00046 0.00358 0.00343 1.87245 A8 1.92749 -0.00366 -0.00123 -0.02233 -0.02356 1.90393 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 1.86393 -0.00226 -0.00068 -0.00211 -0.00347 1.86046 A12 1.91164 -0.00053 0.00013 -0.00948 -0.00913 1.90250 A13 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A14 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A15 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A16 1.99992 -0.00284 0.00078 -0.03646 -0.03605 1.96387 A17 2.20013 0.00531 -0.00018 0.04874 0.04819 2.24831 A18 2.08195 -0.00245 -0.00058 -0.01000 -0.01096 2.07100 A19 2.12904 0.00159 -0.00023 0.01764 0.01739 2.14643 A20 2.10308 0.00155 -0.00029 0.01277 0.01247 2.11556 A21 2.05084 -0.00314 0.00052 -0.03063 -0.03012 2.02072 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 -0.88196 0.00263 -0.00218 0.01543 0.01344 -0.86851 D2 1.14867 0.00057 -0.00162 -0.02449 -0.02589 1.12278 D3 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D4 1.14867 0.00057 -0.00162 -0.02449 -0.02589 1.12278 D5 -3.10390 -0.00149 -0.00106 -0.06441 -0.06522 3.11407 D6 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D7 -2.95448 0.00164 -0.00202 -0.01580 -0.01794 -2.97242 D8 -0.92386 -0.00042 -0.00146 -0.05572 -0.05727 -0.98113 D9 1.25618 0.00065 -0.00186 -0.04703 -0.04932 1.20686 D10 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D11 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D12 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D13 2.23106 0.00025 -0.00126 -0.10615 -0.10727 2.12379 D14 3.13148 0.00127 0.00029 -0.05737 -0.05717 3.07431 D15 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D16 3.13148 0.00127 0.00029 -0.05737 -0.05717 3.07431 D17 0.04283 0.00085 -0.00016 -0.10770 -0.10772 -0.06489 D18 1.05614 -0.00099 -0.00015 -0.09155 -0.09188 0.96426 D19 -2.03251 -0.00141 -0.00060 -0.14188 -0.14243 -2.17494 D20 -0.96347 0.00067 -0.00081 -0.05582 -0.05671 -1.02019 D21 2.23106 0.00025 -0.00126 -0.10615 -0.10726 2.12379 D22 -0.06807 0.00028 0.00118 0.00939 0.01072 -0.05735 D23 3.09712 0.00022 0.00054 0.02132 0.02202 3.11914 D24 3.12871 -0.00016 0.00069 -0.04249 -0.04196 3.08676 D25 0.01072 -0.00022 0.00006 -0.03055 -0.03066 -0.01994 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 0.485209 0.001800 NO RMS Displacement 0.145599 0.001200 NO Predicted change in Energy=-1.215608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574297 -0.750644 0.347898 2 1 0 -2.608278 -0.618006 1.431461 3 1 0 -1.956442 0.062498 -0.029914 4 6 0 -1.865969 -2.091727 0.072674 5 1 0 -0.940914 -2.095251 0.653290 6 1 0 -2.470485 -2.902936 0.475397 7 6 0 -1.482591 -2.423756 -1.353352 8 1 0 -0.935432 -3.349978 -1.429011 9 6 0 -3.990283 -0.568235 -0.154581 10 1 0 -4.416946 0.375446 0.146114 11 6 0 -4.715925 -1.383618 -0.871524 12 1 0 -4.345715 -2.315397 -1.248701 13 1 0 -5.724895 -1.136387 -1.145613 14 6 0 -1.725136 -1.748660 -2.444604 15 1 0 -2.303474 -0.847038 -2.456128 16 1 0 -1.374872 -2.091334 -3.400719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092179 0.000000 3 H 1.088893 1.738847 0.000000 4 C 1.541421 2.137563 2.158562 0.000000 5 H 2.137563 2.359641 2.480715 1.092179 0.000000 6 H 2.158562 2.480715 3.051782 1.088893 1.738847 7 C 2.624001 3.504723 2.856131 1.513530 2.104268 8 H 3.549623 4.294692 3.826869 2.168906 2.431120 9 C 1.513530 2.104268 2.133043 2.624001 3.504723 10 H 2.168906 2.431120 2.486565 3.549623 4.294692 11 C 2.544448 3.214355 3.227120 3.084668 4.133061 12 H 2.852280 3.617055 3.584473 2.818723 3.906239 13 H 3.507939 4.077172 4.108935 4.157909 5.200187 14 C 3.084668 4.133061 3.027296 2.544448 3.214355 15 H 2.818723 3.906239 2.614231 2.852280 3.617055 16 H 4.157909 5.200187 4.042221 3.507939 4.077172 6 7 8 9 10 6 H 0.000000 7 C 2.133043 0.000000 8 H 2.486565 1.078422 0.000000 9 C 2.856131 3.341935 4.323699 0.000000 10 H 3.826869 4.323699 5.336735 1.078422 0.000000 11 C 3.027296 3.430524 4.297614 1.305915 2.054089 12 H 2.614231 2.867084 3.568319 2.091890 3.031702 13 H 4.042221 4.438200 5.283867 2.076974 2.380111 14 C 3.227120 1.305915 2.054089 3.430524 4.297614 15 H 3.584473 2.091890 3.031702 2.867084 3.568319 16 H 4.108935 2.076974 2.380111 4.438200 5.283867 11 12 13 14 15 11 C 0.000000 12 H 1.071228 0.000000 13 H 1.074369 1.817369 0.000000 14 C 3.398919 2.935780 4.249744 0.000000 15 H 2.935780 2.790109 3.675227 1.071228 0.000000 16 H 4.249744 3.675227 4.992006 1.074369 1.817369 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 0.621507 1.065248 0.455768 2 1 0 1.142646 2.011315 0.293829 3 1 0 0.300180 1.079410 1.496074 4 6 0 -0.621507 1.065248 -0.455768 5 1 0 -1.142646 2.011315 -0.293829 6 1 0 -0.300180 1.079410 -1.496074 7 6 0 -1.648673 -0.031087 -0.272048 8 1 0 -2.508120 0.096844 -0.910779 9 6 0 1.648673 -0.031087 0.272048 10 1 0 2.508120 0.096845 0.910779 11 6 0 1.613830 -1.059026 -0.532651 12 1 0 0.774394 -1.279998 -1.160384 13 1 0 2.428142 -1.758384 -0.578066 14 6 0 -1.613830 -1.059026 0.532651 15 1 0 -0.774394 -1.279998 1.160384 16 1 0 -2.428142 -1.758383 0.578066 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1818399 2.6751802 2.1071201 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 223.4438487588 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) = -231.685973924 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 0.003054702 0.001155548 0.000665769 2 1 0.000867318 -0.000339087 -0.002731785 3 1 -0.001139556 -0.000798850 -0.000808922 4 6 -0.001073991 -0.000868560 0.003033470 5 1 -0.002767408 0.000063772 -0.000816851 6 1 -0.000087363 0.000621076 -0.001482470 7 6 0.002434433 -0.009792556 0.010993213 8 1 0.001122583 0.001051304 -0.000573641 9 6 0.007122811 0.011177376 0.006855894 10 1 -0.001032287 -0.001038224 0.000742290 11 6 -0.007077473 -0.009481265 -0.008244778 12 1 0.000643079 -0.001426916 0.001814222 13 1 0.000369606 0.000436643 0.000228099 14 6 -0.003501172 0.007948457 -0.011511965 15 1 0.001053366 0.001672728 0.001354062 16 1 0.000011352 -0.000381447 0.000483390 ------------------------------------------------------------------- Cartesian Forces: Max 0.011511965 RMS 0.004385005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013313265 RMS 0.002956835 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=-1.23623702D-03 EMin= 2.24020159D-03 Quartic linear search produced a step of -0.66713. Iteration 1 RMS(Cart)= 0.14151355 RMS(Int)= 0.00700813 Iteration 2 RMS(Cart)= 0.01099942 RMS(Int)= 0.00030728 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 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R2 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R3 2.91286 -0.00183 0.00018 -0.01061 -0.01043 2.90244 R4 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R5 2.06392 -0.00278 -0.00870 0.00358 -0.00512 2.05880 R6 2.05771 -0.00096 -0.00544 -0.00074 -0.00617 2.05153 R7 2.86016 -0.00053 0.00698 -0.00982 -0.00284 2.85731 R8 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R9 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R10 2.03792 -0.00029 -0.00355 0.00292 -0.00063 2.03729 R11 2.46782 0.01331 0.01078 0.01731 0.02809 2.49591 R12 2.02433 0.00082 -0.00001 0.00298 0.00298 2.02731 R13 2.03026 -0.00030 -0.00171 0.00073 -0.00097 2.02929 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 1.84543 -0.00045 0.01649 -0.02003 -0.00344 1.84199 A2 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A3 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A4 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 A5 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A6 2.06632 -0.00564 -0.03442 -0.00560 -0.04000 2.02632 A7 1.87245 0.00173 -0.00229 0.02338 0.02188 1.89433 A8 1.90393 0.00130 0.01572 -0.01997 -0.00482 1.89911 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 1.86046 0.00123 0.00232 0.02922 0.03232 1.89278 A12 1.90250 0.00227 0.00609 -0.00718 -0.00193 1.90057 A13 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A14 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A15 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A16 1.96387 0.00344 0.02405 -0.00061 0.02365 1.98752 A17 2.24831 -0.00532 -0.03215 -0.00102 -0.03296 2.21535 A18 2.07100 0.00188 0.00731 0.00173 0.00924 2.08024 A19 2.14643 -0.00110 -0.01160 0.00492 -0.00672 2.13971 A20 2.11556 0.00004 -0.00832 0.01580 0.00745 2.12300 A21 2.02072 0.00110 0.02009 -0.02044 -0.00037 2.02034 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 -0.86851 -0.00011 -0.00897 0.15280 0.14363 -0.72488 D2 1.12278 0.00090 0.01727 0.13161 0.14856 1.27134 D3 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D4 1.12278 0.00090 0.01727 0.13161 0.14856 1.27134 D5 3.11407 0.00191 0.04351 0.11043 0.15350 -3.01562 D6 -0.98113 0.00170 0.03821 0.07775 0.11606 -0.86507 D7 -2.97242 0.00069 0.01197 0.09894 0.11113 -2.86129 D8 -0.98113 0.00170 0.03821 0.07775 0.11606 -0.86507 D9 1.20686 0.00150 0.03290 0.04508 0.07862 1.28549 D10 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02351 D11 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D12 -1.02019 -0.00052 0.03784 0.00955 0.04753 -0.97266 D13 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15563 D14 3.07431 0.00016 0.03814 0.04842 0.08642 -3.12245 D15 -0.06489 0.00118 0.07186 -0.00083 0.07073 0.00583 D16 3.07431 0.00016 0.03814 0.04842 0.08642 -3.12245 D17 -0.06489 0.00118 0.07186 -0.00083 0.07073 0.00584 D18 0.96426 0.00067 0.06129 -0.00229 0.05925 1.02351 D19 -2.17494 0.00169 0.09502 -0.05154 0.04355 -2.13139 D20 -1.02019 -0.00052 0.03784 0.00955 0.04753 -0.97266 D21 2.12379 0.00050 0.07156 -0.03970 0.03183 2.15563 D22 -0.05735 0.00112 -0.00715 0.03664 0.02937 -0.02798 D23 3.11914 -0.00041 -0.01469 0.02687 0.01206 3.13120 D24 3.08676 0.00219 0.02799 -0.01520 0.01291 3.09967 D25 -0.01994 0.00066 0.02045 -0.02497 -0.00440 -0.02433 D26 -0.05735 0.00112 -0.00715 0.03664 0.02936 -0.02798 D27 3.11914 -0.00041 -0.01469 0.02687 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 -0.00440 -0.02433 Item Value Threshold Converged? Maximum Force 0.013313 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.450089 0.001800 NO RMS Displacement 0.142786 0.001200 NO Predicted change in Energy=-9.437497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554673 -0.735240 0.301172 2 1 0 -2.528928 -0.519744 1.368806 3 1 0 -1.933582 0.024094 -0.163844 4 6 0 -1.914606 -2.111335 0.065215 5 1 0 -1.030654 -2.195020 0.696538 6 1 0 -2.596622 -2.879496 0.416448 7 6 0 -1.516439 -2.424283 -1.359477 8 1 0 -1.088357 -3.405429 -1.487442 9 6 0 -3.976556 -0.570624 -0.186034 10 1 0 -4.383822 0.413538 -0.019194 11 6 0 -4.721358 -1.483154 -0.783542 12 1 0 -4.358762 -2.466979 -1.010524 13 1 0 -5.730220 -1.275977 -1.087572 14 6 0 -1.655626 -1.639839 -2.412914 15 1 0 -2.108650 -0.669117 -2.354818 16 1 0 -1.332799 -1.946420 -3.390130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089469 0.000000 3 H 1.085625 1.731824 0.000000 4 C 1.535903 2.147068 2.147762 0.000000 5 H 2.147068 2.345916 2.545584 1.089469 0.000000 6 H 2.147762 2.545584 3.034336 1.085625 1.731824 7 C 2.586223 3.477921 2.756464 1.512025 2.125028 8 H 3.532581 4.308199 3.771994 2.183601 2.497636 9 C 1.512025 2.125028 2.127892 2.586223 3.477921 10 H 2.183601 2.497636 2.485209 3.532581 4.308199 11 C 2.535844 3.219861 3.229166 2.998808 4.039639 12 H 2.823864 3.577881 3.578241 2.693992 3.750243 13 H 3.507864 4.105356 4.117999 4.072548 5.110147 14 C 2.998808 4.039638 2.811450 2.535844 3.219861 15 H 2.693992 3.750243 2.304681 2.823864 3.577880 16 H 4.072548 5.110147 3.827896 3.507864 4.105356 6 7 8 9 10 6 H 0.000000 7 C 2.127892 0.000000 8 H 2.485209 1.078089 0.000000 9 C 2.756464 3.296240 4.251056 0.000000 10 H 3.771995 4.251055 5.253603 1.078089 0.000000 11 C 2.811450 3.389532 4.170049 1.320779 2.072583 12 H 2.304682 2.863982 3.435649 2.102862 3.046431 13 H 3.827896 4.375899 5.122631 2.094190 2.410121 14 C 3.229166 1.320779 2.072583 3.389533 4.170049 15 H 3.578242 2.102862 3.046431 2.863982 3.435649 16 H 4.118000 2.094190 2.410121 4.375899 5.122631 11 12 13 14 15 11 C 0.000000 12 H 1.072804 0.000000 13 H 1.073853 1.818054 0.000000 14 C 3.475358 3.155598 4.300144 0.000000 15 H 3.155599 3.178433 3.884580 1.072804 0.000000 16 H 4.300145 3.884579 5.008850 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 0.573884 1.030995 0.510300 2 1 0 1.076084 1.996834 0.466769 3 1 0 0.153971 0.966311 1.509335 4 6 0 -0.573884 1.030995 -0.510300 5 1 0 -1.076084 1.996833 -0.466769 6 1 0 -0.153971 0.966311 -1.509335 7 6 0 -1.611797 -0.055898 -0.344107 8 1 0 -2.390053 -0.033798 -1.089831 9 6 0 1.611797 -0.055898 0.344107 10 1 0 2.390053 -0.033798 1.089831 11 6 0 1.636295 -0.994443 -0.584866 12 1 0 0.870253 -1.090453 -1.329762 13 1 0 2.424123 -1.722818 -0.629103 14 6 0 -1.636295 -0.994443 0.584866 15 1 0 -0.870253 -1.090452 1.329763 16 1 0 -2.424123 -1.722817 0.629104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2264991 2.6477931 2.2029246 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 224.2331029702 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 0.003466714 0.001704488 0.000340351 2 1 -0.001665842 -0.001108988 -0.001172293 3 1 0.000076114 0.001321536 -0.000297377 4 6 -0.001537565 -0.001424970 0.003262628 5 1 -0.000115459 0.000850885 -0.002154494 6 1 -0.000203772 -0.001340025 0.000058982 7 6 -0.001241660 0.001774194 -0.006115826 8 1 0.001248550 0.001482893 -0.000576310 9 6 -0.004261396 -0.002571571 -0.004161808 10 1 -0.001076858 -0.001458023 0.000897007 11 6 0.002773859 0.003159304 0.003174312 12 1 0.000103352 0.000776179 0.000707390 13 1 0.000437558 0.001215225 0.000355158 14 6 0.001289301 -0.002570525 0.004413835 15 1 0.000578323 -0.000677422 0.000565798 16 1 0.000128781 -0.001133181 0.000702645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115826 RMS 0.002032054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007344590 RMS 0.001698491 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=-3.29148614D-04 EMin= 2.28306498D-03 Quartic linear search produced a step of -0.36354. Iteration 1 RMS(Cart)= 0.03999169 RMS(Int)= 0.00091789 Iteration 2 RMS(Cart)= 0.00098683 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 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R2 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R3 2.90244 0.00276 0.00389 0.00213 0.00602 2.90846 R4 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R5 2.05880 -0.00141 -0.00288 0.00002 -0.00286 2.05594 R6 2.05153 0.00110 -0.00072 0.00216 0.00145 2.05298 R7 2.85731 0.00171 0.00484 -0.00035 0.00448 2.86179 R8 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R9 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R10 2.03729 -0.00079 -0.00171 0.00021 -0.00150 2.03580 R11 2.49591 -0.00734 -0.00434 -0.00334 -0.00768 2.48823 R12 2.02731 -0.00083 -0.00109 -0.00040 -0.00148 2.02582 R13 2.02929 -0.00028 -0.00058 0.00008 -0.00050 2.02879 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 1.84199 0.00072 0.01024 -0.00293 0.00723 1.84923 A2 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A3 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A4 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 A5 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A6 2.02632 0.00299 -0.00421 0.00959 0.00550 2.03182 A7 1.89433 -0.00099 -0.00920 -0.00073 -0.00968 1.88465 A8 1.89911 0.00013 0.01032 -0.00027 0.00996 1.90907 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 1.89278 -0.00214 -0.01049 -0.00656 -0.01678 1.87600 A12 1.90057 -0.00088 0.00402 -0.00025 0.00367 1.90423 A13 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A14 2.21535 0.00136 -0.00553 0.00719 0.00167 2.21702 A15 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A16 1.98752 0.00030 0.00451 -0.00210 0.00242 1.98994 A17 2.21535 0.00136 -0.00554 0.00719 0.00167 2.21702 A18 2.08024 -0.00165 0.00062 -0.00493 -0.00429 2.07595 A19 2.13971 0.00012 -0.00388 0.00290 -0.00098 2.13874 A20 2.12300 -0.00137 -0.00724 0.00065 -0.00660 2.11641 A21 2.02034 0.00125 0.01109 -0.00347 0.00762 2.02796 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 0.01109 -0.00347 0.00762 2.02796 D1 -0.72488 -0.00107 -0.05710 0.02175 -0.03547 -0.76035 D2 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D3 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D4 1.27134 -0.00068 -0.04460 0.01777 -0.02689 1.24445 D5 -3.01562 -0.00029 -0.03209 0.01379 -0.01832 -3.03394 D6 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D7 -2.86129 0.00042 -0.03388 0.02420 -0.00967 -2.87096 D8 -0.86507 0.00081 -0.02137 0.02022 -0.00110 -0.86616 D9 1.28549 0.00191 -0.01065 0.02664 0.01612 1.30161 D10 1.02351 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D11 -2.13139 0.00049 0.03595 -0.05126 -0.01523 -2.14662 D12 -0.97266 0.00031 0.00334 -0.05886 -0.05554 -1.02819 D13 2.15563 0.00123 0.02742 -0.04422 -0.01680 2.13883 D14 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D15 0.00583 -0.00040 0.01345 -0.05064 -0.03726 -0.03142 D16 -3.12245 -0.00133 -0.01064 -0.06529 -0.07600 3.08474 D17 0.00584 -0.00040 0.01345 -0.05064 -0.03726 -0.03142 D18 1.02351 -0.00044 0.01186 -0.06590 -0.05397 0.96954 D19 -2.13139 0.00049 0.03595 -0.05126 -0.01523 -2.14662 D20 -0.97266 0.00031 0.00334 -0.05886 -0.05554 -1.02819 D21 2.15563 0.00123 0.02742 -0.04422 -0.01680 2.13883 D22 -0.02798 -0.00021 -0.01457 0.00151 -0.01306 -0.04104 D23 3.13120 -0.00030 -0.01239 -0.00439 -0.01677 3.11442 D24 3.09967 0.00078 0.01056 0.01688 0.02743 3.12710 D25 -0.02433 0.00068 0.01274 0.01098 0.02371 -0.00062 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 0.141269 0.001800 NO RMS Displacement 0.039841 0.001200 NO Predicted change in Energy=-3.685761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555309 -0.733200 0.297904 2 1 0 -2.541072 -0.534035 1.367379 3 1 0 -1.934126 0.033326 -0.156864 4 6 0 -1.916828 -2.113789 0.063145 5 1 0 -1.025998 -2.181813 0.683981 6 1 0 -2.589943 -2.887840 0.420924 7 6 0 -1.505808 -2.432918 -1.359043 8 1 0 -1.013601 -3.384743 -1.470074 9 6 0 -3.982666 -0.561334 -0.178028 10 1 0 -4.409702 0.399934 0.054720 11 6 0 -4.724183 -1.454370 -0.799618 12 1 0 -4.354069 -2.423301 -1.070566 13 1 0 -5.739618 -1.240894 -1.075138 14 6 0 -1.665521 -1.670466 -2.420596 15 1 0 -2.158193 -0.719293 -2.378538 16 1 0 -1.315015 -1.980288 -3.386901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087954 0.000000 3 H 1.086390 1.735971 0.000000 4 C 1.539089 2.141572 2.158427 0.000000 5 H 2.141572 2.340439 2.537432 1.087954 0.000000 6 H 2.158427 2.537432 3.049122 1.086390 1.735971 7 C 2.595374 3.480072 2.776878 1.514397 2.113580 8 H 3.540239 4.302423 3.775591 2.186756 2.467215 9 C 1.514397 2.113580 2.133210 2.595374 3.480072 10 H 2.186756 2.467215 2.511502 3.540239 4.302423 11 C 2.535479 3.210742 3.226576 3.010055 4.050533 12 H 2.822178 3.577689 3.567351 2.705779 3.769988 13 H 3.504685 4.086102 4.116871 4.083057 5.118402 14 C 3.010055 4.050533 2.845969 2.535480 3.210742 15 H 2.705779 3.769988 2.356370 2.822178 3.577689 16 H 4.083057 5.118402 3.856305 3.504685 4.086102 6 7 8 9 10 6 H 0.000000 7 C 2.133210 0.000000 8 H 2.511502 1.077297 0.000000 9 C 2.776878 3.321512 4.296088 0.000000 10 H 3.775591 4.296088 5.308698 1.077297 0.000000 11 C 2.845969 3.410051 4.236068 1.316714 2.065729 12 H 2.356370 2.862848 3.498958 2.097971 3.039740 13 H 3.856305 4.407569 5.204546 2.086501 2.395323 14 C 3.226576 1.316714 2.065729 3.410051 4.236068 15 H 3.567351 2.097971 3.039740 2.862848 3.498958 16 H 4.116871 2.086501 2.395323 4.407569 5.204546 11 12 13 14 15 11 C 0.000000 12 H 1.072019 0.000000 13 H 1.073588 1.821498 0.000000 14 C 3.468383 3.101231 4.311967 0.000000 15 H 3.101231 3.071857 3.846755 1.072019 0.000000 16 H 4.311967 3.846755 5.046590 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 -0.579379 1.030513 -0.506477 2 1 0 -1.084987 1.991437 -0.438425 3 1 0 -0.177302 0.975376 -1.514216 4 6 0 0.579379 1.030513 0.506477 5 1 0 1.084987 1.991437 0.438425 6 1 0 0.177302 0.975376 1.514216 7 6 0 1.627387 -0.048547 0.331246 8 1 0 2.448262 0.020647 1.025468 9 6 0 -1.627387 -0.048547 -0.331246 10 1 0 -2.448262 0.020647 -1.025468 11 6 0 -1.636710 -1.005396 0.573237 12 1 0 -0.844088 -1.135518 1.283196 13 1 0 -2.443606 -1.711360 0.629132 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): 5.2574212 2.6346401 2.1771595 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 224.0126534366 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) = -231.687680288 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 0.000356552 0.000244909 -0.000109079 2 1 -0.000281819 -0.000106325 -0.000206524 3 1 0.000217503 0.000054676 -0.000197685 4 6 -0.000273007 -0.000232799 0.000265086 5 1 -0.000021103 0.000062433 -0.000359211 6 1 -0.000281274 -0.000063917 0.000078578 7 6 0.000763280 0.000944406 -0.000963609 8 1 -0.000268715 0.000031823 -0.000128056 9 6 -0.001162284 -0.001002230 0.000218470 10 1 0.000045490 -0.000064163 -0.000288858 11 6 0.000292719 0.000477764 0.000841414 12 1 0.000041372 0.000206569 -0.000015432 13 1 0.000068377 0.000266335 -0.000022316 14 6 0.000564840 -0.000353512 0.000760192 15 1 -0.000022522 -0.000203834 0.000050626 16 1 -0.000039408 -0.000262135 0.000076405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162284 RMS 0.000411151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001250819 RMS 0.000388679 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 5.6919D-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=-5.58525400D-05 EMin= 2.20396168D-03 Quartic linear search produced a step of 0.00830. Iteration 1 RMS(Cart)= 0.00995756 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00011695 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 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R2 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R3 2.90846 0.00028 0.00005 0.00017 0.00022 2.90867 R4 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R5 2.05594 -0.00023 -0.00002 -0.00102 -0.00104 2.05489 R6 2.05298 0.00025 0.00001 0.00062 0.00063 2.05361 R7 2.86179 0.00043 0.00004 0.00037 0.00041 2.86221 R8 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R9 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R10 2.03580 -0.00014 -0.00001 -0.00047 -0.00049 2.03531 R11 2.48823 -0.00125 -0.00006 -0.00196 -0.00202 2.48621 R12 2.02582 -0.00017 -0.00001 -0.00011 -0.00012 2.02570 R13 2.02879 -0.00001 0.00000 -0.00012 -0.00012 2.02867 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 1.84923 0.00020 0.00006 0.00222 0.00228 1.85151 A2 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A3 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A4 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 A5 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A6 2.03182 0.00085 0.00005 -0.00146 -0.00142 2.03040 A7 1.88465 -0.00002 -0.00008 -0.00007 -0.00016 1.88448 A8 1.90907 -0.00048 0.00008 0.00065 0.00074 1.90981 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 1.87600 -0.00076 -0.00014 -0.00325 -0.00339 1.87261 A12 1.90423 0.00015 0.00003 0.00217 0.00220 1.90643 A13 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A14 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A15 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A16 1.98994 -0.00021 0.00002 0.00170 0.00170 1.99164 A17 2.21702 0.00063 0.00001 -0.00058 -0.00058 2.21644 A18 2.07595 -0.00042 -0.00004 -0.00086 -0.00092 2.07503 A19 2.13874 0.00006 -0.00001 -0.00048 -0.00050 2.13824 A20 2.11641 -0.00027 -0.00005 -0.00132 -0.00139 2.11502 A21 2.02796 0.00021 0.00006 0.00169 0.00174 2.02971 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 -0.76035 -0.00002 -0.00029 0.01563 0.01534 -0.74501 D2 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D3 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D4 1.24445 -0.00004 -0.00022 0.01856 0.01833 1.26278 D5 -3.03394 -0.00006 -0.00015 0.02148 0.02133 -3.01261 D6 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D7 -2.87096 0.00041 -0.00008 0.02092 0.02084 -2.85012 D8 -0.86616 0.00039 -0.00001 0.02385 0.02384 -0.84233 D9 1.30161 0.00084 0.00013 0.02621 0.02634 1.32795 D10 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D11 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D12 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D13 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D14 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D15 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D16 3.08474 0.00009 -0.00063 -0.00546 -0.00609 3.07865 D17 -0.03142 0.00006 -0.00031 -0.01797 -0.01828 -0.04970 D18 0.96954 0.00014 -0.00045 -0.00188 -0.00233 0.96721 D19 -2.14662 0.00010 -0.00013 -0.01439 -0.01452 -2.16114 D20 -1.02819 0.00022 -0.00046 -0.00387 -0.00433 -1.03252 D21 2.13883 0.00018 -0.00014 -0.01638 -0.01652 2.12231 D22 -0.04104 -0.00007 -0.00011 0.00241 0.00230 -0.03874 D23 3.11442 0.00014 -0.00014 0.01188 0.01173 3.12616 D24 3.12710 -0.00011 0.00023 -0.01068 -0.01045 3.11665 D25 -0.00062 0.00010 0.00020 -0.00121 -0.00101 -0.00163 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 0.030199 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-2.812800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554769 -0.731979 0.292518 2 1 0 -2.532878 -0.527524 1.360303 3 1 0 -1.936456 0.030973 -0.172844 4 6 0 -1.921513 -2.115611 0.060792 5 1 0 -1.036000 -2.188587 0.687680 6 1 0 -2.602036 -2.887576 0.409969 7 6 0 -1.495757 -2.430515 -1.358231 8 1 0 -1.002245 -3.381430 -1.468783 9 6 0 -3.987432 -0.562971 -0.168968 10 1 0 -4.414738 0.397536 0.065231 11 6 0 -4.728877 -1.453758 -0.791606 12 1 0 -4.355982 -2.418691 -1.072573 13 1 0 -5.744375 -1.238280 -1.065081 14 6 0 -1.656233 -1.670413 -2.420027 15 1 0 -2.158495 -0.724224 -2.380668 16 1 0 -1.303868 -1.981976 -3.385026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087403 0.000000 3 H 1.086724 1.737291 0.000000 4 C 1.539203 2.141148 2.159312 0.000000 5 H 2.141148 2.334994 2.545146 1.087403 0.000000 6 H 2.159312 2.545146 3.049689 1.086724 1.737291 7 C 2.594514 3.476697 2.767360 1.514615 2.110842 8 H 3.540070 4.300156 3.767850 2.187910 2.464618 9 C 1.514615 2.110842 2.135249 2.594514 3.476697 10 H 2.187910 2.464618 2.516531 3.540070 4.300156 11 C 2.534371 3.211079 3.222562 3.007644 4.045441 12 H 2.820078 3.580378 3.558718 2.702409 3.764800 13 H 3.503284 4.086731 4.111853 4.080634 5.113124 14 C 3.007644 4.045441 2.832502 2.534371 3.211079 15 H 2.702409 3.764800 2.343951 2.820078 3.580378 16 H 4.080634 5.113124 3.843207 3.503284 4.086731 6 7 8 9 10 6 H 0.000000 7 C 2.135249 0.000000 8 H 2.516532 1.077039 0.000000 9 C 2.767360 3.333243 4.306340 0.000000 10 H 3.767850 4.306340 5.317789 1.077039 0.000000 11 C 2.832502 3.424643 4.249973 1.315644 2.064011 12 H 2.343952 2.874478 3.511609 2.096671 3.037958 13 H 3.843207 4.422455 5.219565 2.084684 2.391952 14 C 3.222562 1.315644 2.064011 3.424643 4.249973 15 H 3.558718 2.096671 3.037958 2.874478 3.511609 16 H 4.111853 2.084684 2.391952 4.422456 5.219565 11 12 13 14 15 11 C 0.000000 12 H 1.071956 0.000000 13 H 1.073525 1.822378 0.000000 14 C 3.484226 3.108729 4.328455 0.000000 15 H 3.108729 3.067781 3.854031 1.071956 0.000000 16 H 4.328455 3.854031 5.064911 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 0.575800 1.024790 0.510629 2 1 0 1.076616 1.988193 0.451606 3 1 0 0.167599 0.958739 1.515606 4 6 0 -0.575800 1.024790 -0.510629 5 1 0 -1.076616 1.988193 -0.451606 6 1 0 -0.167599 0.958739 -1.515606 7 6 0 -1.633514 -0.044260 -0.330542 8 1 0 -2.453020 0.026032 -1.025871 9 6 0 1.633514 -0.044260 0.330542 10 1 0 2.453020 0.026032 1.025871 11 6 0 1.645681 -1.001842 -0.571570 12 1 0 0.850114 -1.139194 -1.276764 13 1 0 2.454393 -1.705901 -0.623928 14 6 0 -1.645681 -1.001842 0.571570 15 1 0 -0.850114 -1.139193 1.276764 16 1 0 -2.454393 -1.705901 0.623928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2872501 2.6175861 2.1711367 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 223.9695243844 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 13 cycles Convg = 0.2004D-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 -0.000314425 -0.000019019 0.000401599 2 1 0.000139950 0.000090189 0.000137851 3 1 -0.000108619 -0.000090933 0.000059328 4 6 0.000506408 0.000046833 -0.000043029 5 1 0.000042119 -0.000063809 0.000202177 6 1 0.000103742 0.000090226 -0.000068431 7 6 -0.000531368 -0.000273361 -0.000091239 8 1 0.000163727 0.000010179 0.000147138 9 6 0.000202533 0.000225724 -0.000522943 10 1 0.000031435 0.000018095 0.000217367 11 6 -0.000233839 -0.000065642 -0.000311772 12 1 -0.000190079 -0.000031078 0.000151038 13 1 -0.000111787 -0.000097121 0.000178333 14 6 -0.000132363 0.000012584 -0.000372167 15 1 0.000228882 0.000036697 -0.000078556 16 1 0.000203684 0.000110434 -0.000006693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531368 RMS 0.000205611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000662391 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 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=-7.27992907D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72894 0.27106 Iteration 1 RMS(Cart)= 0.00456197 RMS(Int)= 0.00000963 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 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R2 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R3 2.90867 0.00031 -0.00006 0.00031 0.00025 2.90892 R4 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R5 2.05489 0.00016 0.00028 -0.00006 0.00022 2.05512 R6 2.05361 -0.00015 -0.00017 0.00012 -0.00005 2.05356 R7 2.86221 0.00038 -0.00011 0.00020 0.00009 2.86230 R8 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R9 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R10 2.03531 0.00005 0.00013 -0.00005 0.00008 2.03539 R11 2.48621 0.00042 0.00055 -0.00048 0.00006 2.48627 R12 2.02570 -0.00008 0.00003 0.00003 0.00006 2.02576 R13 2.02867 0.00004 0.00003 0.00004 0.00008 2.02874 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 1.85151 0.00004 -0.00062 0.00025 -0.00037 1.85114 A2 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A3 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A4 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 A5 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A6 2.03040 0.00066 0.00038 -0.00018 0.00020 2.03060 A7 1.88448 -0.00012 0.00004 0.00075 0.00079 1.88527 A8 1.90981 -0.00026 -0.00020 -0.00058 -0.00078 1.90902 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 1.87261 -0.00023 0.00092 0.00031 0.00123 1.87384 A12 1.90643 -0.00014 -0.00060 -0.00045 -0.00105 1.90539 A13 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A14 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A15 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A16 1.99164 -0.00046 -0.00046 -0.00068 -0.00114 1.99051 A17 2.21644 0.00066 0.00016 0.00101 0.00117 2.21761 A18 2.07503 -0.00021 0.00025 -0.00036 -0.00011 2.07492 A19 2.13824 0.00014 0.00013 0.00035 0.00048 2.13872 A20 2.11502 -0.00004 0.00038 -0.00035 0.00003 2.11505 A21 2.02971 -0.00009 -0.00047 0.00008 -0.00040 2.02931 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 -0.74501 0.00024 -0.00416 0.00780 0.00364 -0.74137 D2 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D3 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D4 1.26278 0.00009 -0.00497 0.00819 0.00322 1.26600 D5 -3.01261 -0.00006 -0.00578 0.00858 0.00280 -3.00981 D6 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D7 -2.85012 0.00018 -0.00565 0.00695 0.00130 -2.84882 D8 -0.84233 0.00003 -0.00646 0.00734 0.00088 -0.84145 D9 1.32795 0.00013 -0.00714 0.00610 -0.00104 1.32691 D10 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D11 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D12 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D13 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D14 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D15 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D16 3.07865 0.00000 0.00165 -0.00246 -0.00081 3.07785 D17 -0.04970 0.00023 0.00496 -0.00002 0.00494 -0.04476 D18 0.96721 -0.00011 0.00063 -0.00354 -0.00291 0.96431 D19 -2.16114 0.00012 0.00394 -0.00110 0.00284 -2.15830 D20 -1.03252 0.00003 0.00117 -0.00376 -0.00259 -1.03511 D21 2.12231 0.00026 0.00448 -0.00132 0.00316 2.12546 D22 -0.03874 0.00005 -0.00062 0.00032 -0.00030 -0.03904 D23 3.12616 -0.00032 -0.00318 -0.00411 -0.00729 3.11887 D24 3.11665 0.00030 0.00283 0.00287 0.00570 3.12235 D25 -0.00163 -0.00007 0.00027 -0.00156 -0.00129 -0.00292 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 0.017529 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-9.206457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555533 -0.732076 0.291446 2 1 0 -2.532348 -0.526129 1.359037 3 1 0 -1.937581 0.030272 -0.175322 4 6 0 -1.921982 -2.115692 0.059560 5 1 0 -1.037254 -2.190086 0.687594 6 1 0 -2.603508 -2.887252 0.407597 7 6 0 -1.496718 -2.430941 -1.359585 8 1 0 -1.002448 -3.381675 -1.468722 9 6 0 -3.988046 -0.562774 -0.170557 10 1 0 -4.414590 0.397774 0.065067 11 6 0 -4.732194 -1.454067 -0.789302 12 1 0 -4.362359 -2.421116 -1.067143 13 1 0 -5.749396 -1.239383 -1.057170 14 6 0 -1.652498 -1.670043 -2.421552 15 1 0 -2.150604 -0.721580 -2.383270 16 1 0 -1.294592 -1.980257 -3.384990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087521 0.000000 3 H 1.086697 1.737121 0.000000 4 C 1.539335 2.141938 2.158837 0.000000 5 H 2.141938 2.335571 2.546606 1.087521 0.000000 6 H 2.158837 2.546606 3.048802 1.086697 1.737121 7 C 2.594828 3.477318 2.766660 1.514663 2.111885 8 H 3.539865 4.300112 3.766794 2.187213 2.463898 9 C 1.514663 2.111885 2.134510 2.594828 3.477318 10 H 2.187213 2.463898 2.515635 3.539865 4.300112 11 C 2.535181 3.211815 3.223368 3.009254 4.046669 12 H 2.821921 3.581377 3.561488 2.705215 3.766802 13 H 3.503839 4.086097 4.113346 4.082170 5.113934 14 C 3.009254 4.046669 2.831588 2.535181 3.211815 15 H 2.705215 3.766802 2.342156 2.821921 3.581377 16 H 4.082170 5.113934 3.841566 3.503839 4.086097 6 7 8 9 10 6 H 0.000000 7 C 2.134510 0.000000 8 H 2.515635 1.077084 0.000000 9 C 2.766660 3.333249 4.306418 0.000000 10 H 3.766794 4.306418 5.317844 1.077084 0.000000 11 C 2.831588 3.427508 4.253033 1.315677 2.064009 12 H 2.342156 2.880541 3.517519 2.097001 3.038218 13 H 3.841566 4.426797 5.224204 2.084763 2.391946 14 C 3.223368 1.315677 2.064009 3.427508 4.253033 15 H 3.561488 2.097001 3.038218 2.880541 3.517519 16 H 4.113346 2.084763 2.391946 4.426797 5.224204 11 12 13 14 15 11 C 0.000000 12 H 1.071987 0.000000 13 H 1.073565 1.822214 0.000000 14 C 3.492193 3.121198 4.339537 0.000000 15 H 3.121198 3.084229 3.870138 1.071987 0.000000 16 H 4.339537 3.870138 5.080641 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 0.575239 1.024032 0.511359 2 1 0 1.075560 1.987976 0.454855 3 1 0 0.165125 0.956535 1.515432 4 6 0 -0.575239 1.024032 -0.511359 5 1 0 -1.075560 1.987976 -0.454855 6 1 0 -0.165125 0.956535 -1.515432 7 6 0 -1.632980 -0.045380 -0.333187 8 1 0 -2.451490 0.026526 -1.029593 9 6 0 1.632980 -0.045380 0.333187 10 1 0 2.451490 0.026526 1.029593 11 6 0 1.650048 -1.000847 -0.571135 12 1 0 0.858469 -1.137034 -1.281073 13 1 0 2.462247 -1.700832 -0.624954 14 6 0 -1.650048 -1.000847 0.571135 15 1 0 -0.858469 -1.137034 1.281073 16 1 0 -2.462247 -1.700832 0.624954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896767 2.6112767 2.1689458 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 223.9029332542 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 = 0.1932D-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 0.000016054 0.000052903 -0.000055611 2 1 -0.000021991 0.000000766 0.000027500 3 1 -0.000029851 -0.000032171 0.000111779 4 6 -0.000051599 -0.000058053 -0.000010776 5 1 0.000035066 0.000001129 -0.000003079 6 1 0.000107141 0.000043370 0.000032567 7 6 0.000048749 -0.000131953 0.000060203 8 1 -0.000008196 -0.000051071 0.000043263 9 6 0.000014265 0.000141082 0.000057488 10 1 0.000037118 0.000055263 0.000010748 11 6 -0.000279553 -0.000251225 0.000070058 12 1 -0.000075034 0.000054362 -0.000001889 13 1 0.000011223 0.000025793 -0.000048201 14 6 0.000197443 0.000239327 -0.000223405 15 1 0.000043682 -0.000058905 -0.000056666 16 1 -0.000044516 -0.000030617 -0.000013979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279553 RMS 0.000093015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000500229 RMS 0.000160609 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=-2.99306090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24206 -0.19803 -0.04403 Iteration 1 RMS(Cart)= 0.00489904 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 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R2 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R3 2.90892 0.00020 0.00007 0.00041 0.00048 2.90940 R4 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R5 2.05512 0.00003 0.00001 0.00000 0.00001 2.05513 R6 2.05356 -0.00009 0.00002 -0.00015 -0.00013 2.05343 R7 2.86230 0.00025 0.00004 0.00019 0.00023 2.86253 R8 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R9 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R10 2.03539 0.00004 0.00000 0.00012 0.00012 2.03551 R11 2.48627 0.00030 -0.00007 0.00046 0.00039 2.48666 R12 2.02576 -0.00007 0.00001 0.00000 0.00001 2.02577 R13 2.02874 0.00001 0.00001 0.00001 0.00002 2.02877 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 1.85114 0.00004 0.00001 -0.00052 -0.00050 1.85063 A2 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A3 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A4 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 A5 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A6 2.03060 0.00050 -0.00001 0.00045 0.00044 2.03104 A7 1.88527 -0.00008 0.00018 -0.00008 0.00010 1.88538 A8 1.90902 -0.00018 -0.00016 0.00041 0.00025 1.90927 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 1.87384 -0.00026 0.00015 -0.00019 -0.00004 1.87380 A12 1.90539 -0.00005 -0.00016 -0.00018 -0.00034 1.90505 A13 1.99051 -0.00023 -0.00020 -0.00076 -0.00096 1.98954 A14 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A15 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A16 1.99051 -0.00023 -0.00020 -0.00076 -0.00096 1.98954 A17 2.21761 0.00036 0.00026 0.00073 0.00099 2.21861 A18 2.07492 -0.00013 -0.00007 0.00002 -0.00005 2.07486 A19 2.13872 0.00008 0.00009 0.00036 0.00045 2.13917 A20 2.11505 -0.00004 -0.00005 -0.00015 -0.00020 2.11485 A21 2.02931 -0.00003 -0.00002 -0.00024 -0.00026 2.02905 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 -0.74137 0.00008 0.00156 -0.00211 -0.00056 -0.74193 D2 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26504 D3 -2.84882 0.00015 0.00123 -0.00211 -0.00088 -2.84970 D4 1.26600 -0.00001 0.00159 -0.00255 -0.00097 1.26504 D5 -3.00981 -0.00010 0.00162 -0.00299 -0.00138 -3.01119 D6 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84274 D7 -2.84882 0.00015 0.00123 -0.00211 -0.00088 -2.84970 D8 -0.84145 0.00006 0.00126 -0.00255 -0.00129 -0.84274 D9 1.32691 0.00021 0.00091 -0.00210 -0.00120 1.32572 D10 0.96431 0.00000 -0.00081 0.00568 0.00488 0.96918 D11 -2.15830 0.00005 0.00005 0.00635 0.00639 -2.15191 D12 -1.03511 0.00012 -0.00082 0.00647 0.00566 -1.02946 D13 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D14 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D15 -0.04476 0.00007 0.00039 0.00639 0.00679 -0.03798 D16 3.07785 0.00003 -0.00046 0.00573 0.00527 3.08311 D17 -0.04476 0.00007 0.00039 0.00639 0.00679 -0.03798 D18 0.96431 0.00000 -0.00081 0.00568 0.00488 0.96918 D19 -2.15830 0.00005 0.00005 0.00635 0.00639 -2.15191 D20 -1.03511 0.00012 -0.00082 0.00647 0.00566 -1.02946 D21 2.12546 0.00016 0.00004 0.00714 0.00717 2.13264 D22 -0.03904 -0.00002 0.00003 -0.00079 -0.00076 -0.03980 D23 3.11887 0.00002 -0.00125 0.00163 0.00038 3.11926 D24 3.12235 0.00003 0.00092 -0.00009 0.00083 3.12318 D25 -0.00292 0.00007 -0.00036 0.00233 0.00197 -0.00095 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 0.019789 0.001800 NO RMS Displacement 0.004899 0.001200 NO Predicted change in Energy=-3.717181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556609 -0.732339 0.290911 2 1 0 -2.533830 -0.526863 1.358607 3 1 0 -1.939151 0.030924 -0.174851 4 6 0 -1.921843 -2.115565 0.058345 5 1 0 -1.036834 -2.189506 0.686042 6 1 0 -2.602202 -2.887942 0.406633 7 6 0 -1.496900 -2.430785 -1.361031 8 1 0 -1.006552 -3.383635 -1.470037 9 6 0 -3.989133 -0.563113 -0.171480 10 1 0 -4.413522 0.399294 0.060712 11 6 0 -4.736196 -1.455842 -0.785061 12 1 0 -4.369331 -2.425173 -1.058870 13 1 0 -5.752918 -1.239583 -1.053528 14 6 0 -1.646872 -1.668033 -2.422759 15 1 0 -2.140132 -0.717016 -2.385006 16 1 0 -1.289628 -1.979847 -3.385939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087526 0.000000 3 H 1.086627 1.736738 0.000000 4 C 1.539587 2.142238 2.159188 0.000000 5 H 2.142238 2.336177 2.546689 1.087526 0.000000 6 H 2.159188 2.546689 3.049186 1.086627 1.736738 7 C 2.595499 3.478013 2.768144 1.514783 2.111963 8 H 3.540195 4.300576 3.769146 2.186712 2.464861 9 C 1.514783 2.111963 2.134319 2.595499 3.478013 10 H 2.186712 2.464861 2.512707 3.540195 4.300576 11 C 2.536094 3.210721 3.225878 3.011171 4.048171 12 H 2.823748 3.580061 3.566465 2.708176 3.769057 13 H 3.504456 4.085205 4.114740 4.084207 5.115654 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 6 7 8 9 10 6 H 0.000000 7 C 2.134319 0.000000 8 H 2.512707 1.077147 0.000000 9 C 2.768144 3.333835 4.305506 0.000000 10 H 3.769146 4.305506 5.316125 1.077147 0.000000 11 C 2.832838 3.431515 4.253918 1.315883 2.064214 12 H 2.341921 2.888285 3.520793 2.097446 3.038590 13 H 3.843978 4.430261 5.224790 2.084841 2.391952 14 C 3.225878 1.315883 2.064214 3.431515 4.253918 15 H 3.566465 2.097446 3.038590 2.888285 3.520793 16 H 4.114740 2.084841 2.391952 4.430261 5.224790 11 12 13 14 15 11 C 0.000000 12 H 1.071991 0.000000 13 H 1.073577 1.822078 0.000000 14 C 3.502999 3.137712 4.349480 0.000000 15 H 3.137712 3.105763 3.885632 1.071991 0.000000 16 H 4.349480 3.885632 5.090097 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 -0.574815 1.023171 -0.512026 2 1 0 -1.075444 1.986984 -0.455908 3 1 0 -0.163929 0.956388 -1.515754 4 6 0 0.574815 1.023171 0.512026 5 1 0 1.075444 1.986984 0.455908 6 1 0 0.163929 0.956388 1.515754 7 6 0 1.632719 -0.046593 0.335922 8 1 0 2.447390 0.023437 1.037102 9 6 0 -1.632719 -0.046593 -0.335922 10 1 0 -2.447390 0.023437 -1.037102 11 6 0 -1.655532 -0.998988 0.571807 12 1 0 -0.868578 -1.133183 1.287251 13 1 0 -2.467793 -1.699166 0.622312 14 6 0 1.655532 -0.998988 -0.571807 15 1 0 0.868578 -1.133183 -1.287251 16 1 0 2.467793 -1.699166 -0.622312 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2911944 2.6033315 2.1663002 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 223.8114100090 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) = -231.687713649 A.U. after 14 cycles Convg = 0.2875D-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 0.000034371 -0.000100667 -0.000144292 2 1 -0.000039746 -0.000035168 0.000047187 3 1 0.000008448 -0.000043296 0.000052034 4 6 -0.000145124 0.000084620 -0.000062556 5 1 0.000058945 0.000037950 -0.000011329 6 1 0.000035622 0.000049681 0.000030270 7 6 0.000144974 0.000016057 -0.000033105 8 1 -0.000064938 -0.000033881 -0.000028490 9 6 -0.000107062 -0.000010564 0.000103914 10 1 0.000010356 0.000025973 -0.000073450 11 6 -0.000012176 -0.000011630 0.000065795 12 1 -0.000007617 0.000052889 0.000004517 13 1 0.000004492 0.000006812 0.000011596 14 6 0.000060528 0.000018634 0.000024515 15 1 0.000011381 -0.000052343 0.000002510 16 1 0.000007547 -0.000005067 0.000010884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145124 RMS 0.000057034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000258915 RMS 0.000068474 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 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 0.67607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.70342582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59329 -0.51611 -0.01575 -0.06143 Iteration 1 RMS(Cart)= 0.00604602 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 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R2 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R3 2.90940 -0.00005 0.00031 -0.00052 -0.00021 2.90919 R4 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R5 2.05513 0.00004 -0.00004 0.00014 0.00010 2.05523 R6 2.05343 -0.00005 -0.00004 -0.00015 -0.00020 2.05323 R7 2.86253 0.00008 0.00017 -0.00005 0.00011 2.86264 R8 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R9 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R10 2.03551 0.00000 0.00005 0.00000 0.00005 2.03556 R11 2.48666 -0.00006 0.00011 -0.00026 -0.00015 2.48651 R12 2.02577 -0.00005 0.00000 -0.00008 -0.00007 2.02570 R13 2.02877 -0.00001 0.00001 -0.00003 -0.00002 2.02875 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 1.85063 0.00004 -0.00019 0.00015 -0.00004 1.85059 A2 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A3 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A4 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 A5 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A6 2.03104 0.00026 0.00019 0.00035 0.00053 2.03157 A7 1.88538 -0.00005 0.00011 -0.00044 -0.00033 1.88505 A8 1.90927 -0.00012 0.00013 -0.00008 0.00005 1.90932 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 1.87380 -0.00014 -0.00014 -0.00027 -0.00041 1.87339 A12 1.90505 0.00000 -0.00014 0.00027 0.00013 1.90518 A13 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A14 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A15 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A16 1.98954 -0.00002 -0.00056 0.00038 -0.00018 1.98936 A17 2.21861 0.00006 0.00064 -0.00040 0.00024 2.21884 A18 2.07486 -0.00005 -0.00010 0.00004 -0.00005 2.07481 A19 2.13917 0.00000 0.00027 -0.00020 0.00008 2.13925 A20 2.11485 -0.00001 -0.00020 0.00006 -0.00015 2.11470 A21 2.02905 0.00001 -0.00008 0.00016 0.00008 2.02913 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 -0.74193 0.00002 0.00089 -0.00376 -0.00286 -0.74479 D2 1.26504 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D3 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D4 1.26504 -0.00002 0.00080 -0.00386 -0.00306 1.26198 D5 -3.01119 -0.00006 0.00071 -0.00396 -0.00326 -3.01445 D6 -0.84274 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D7 -2.84970 0.00007 0.00086 -0.00330 -0.00244 -2.85213 D8 -0.84274 0.00003 0.00077 -0.00340 -0.00263 -0.84537 D9 1.32572 0.00013 0.00083 -0.00284 -0.00201 1.32371 D10 0.96918 0.00003 0.00253 0.00635 0.00887 0.97806 D11 -2.15191 0.00003 0.00312 0.00557 0.00869 -2.14322 D12 -1.02946 0.00006 0.00289 0.00618 0.00907 -1.02038 D13 2.13264 0.00006 0.00349 0.00541 0.00889 2.14153 D14 3.08311 0.00003 0.00269 0.00580 0.00849 3.09160 D15 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D16 3.08311 0.00003 0.00269 0.00580 0.00849 3.09160 D17 -0.03798 0.00003 0.00328 0.00503 0.00831 -0.02967 D18 0.96918 0.00003 0.00253 0.00635 0.00887 0.97806 D19 -2.15191 0.00003 0.00312 0.00557 0.00869 -2.14322 D20 -1.02946 0.00006 0.00289 0.00618 0.00907 -1.02038 D21 2.13264 0.00006 0.00349 0.00541 0.00889 2.14153 D22 -0.03980 -0.00001 -0.00033 0.00029 -0.00004 -0.03984 D23 3.11926 0.00000 0.00039 -0.00124 -0.00085 3.11841 D24 3.12318 -0.00001 0.00029 -0.00052 -0.00023 3.12296 D25 -0.00095 -0.00001 0.00101 -0.00205 -0.00104 -0.00198 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 0.022992 0.001800 NO RMS Displacement 0.006045 0.001200 NO Predicted change in Energy=-2.176343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557771 -0.732788 0.290046 2 1 0 -2.536262 -0.528697 1.358089 3 1 0 -1.940190 0.031305 -0.173944 4 6 0 -1.921942 -2.115298 0.056855 5 1 0 -1.036027 -2.187907 0.683525 6 1 0 -2.600848 -2.888277 0.406313 7 6 0 -1.497788 -2.430821 -1.362755 8 1 0 -1.014108 -3.386968 -1.472912 9 6 0 -3.990069 -0.563342 -0.173163 10 1 0 -4.411913 0.401765 0.052479 11 6 0 -4.739582 -1.458219 -0.780421 12 1 0 -4.375376 -2.430288 -1.047846 13 1 0 -5.756054 -1.241293 -1.049263 14 6 0 -1.641297 -1.665339 -2.423311 15 1 0 -2.127965 -0.711014 -2.384597 16 1 0 -1.284460 -1.977843 -3.386408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087581 0.000000 3 H 1.086522 1.736672 0.000000 4 C 1.539478 2.141939 2.159052 0.000000 5 H 2.141939 2.336390 2.545126 1.087581 0.000000 6 H 2.159052 2.545126 3.049119 1.086522 1.736672 7 C 2.595887 3.478432 2.769667 1.514844 2.111750 8 H 3.540563 4.301306 3.772206 2.186662 2.467478 9 C 1.514844 2.111750 2.134387 2.595887 3.478432 10 H 2.186662 2.467478 2.509566 3.540563 4.301306 11 C 2.536228 3.208093 3.228481 3.011957 4.048692 12 H 2.824031 3.575879 3.571173 2.709045 3.769303 13 H 3.504474 4.082916 4.116613 4.085071 5.116375 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 6 7 8 9 10 6 H 0.000000 7 C 2.134387 0.000000 8 H 2.509566 1.077172 0.000000 9 C 2.769667 3.333777 4.303319 0.000000 10 H 3.772206 4.303319 5.312852 1.077172 0.000000 11 C 2.833301 3.434282 4.251914 1.315803 2.064130 12 H 2.339505 2.894767 3.520517 2.097385 3.038516 13 H 3.845333 4.432390 5.222016 2.084676 2.391692 14 C 3.228481 1.315803 2.064130 3.434282 4.251914 15 H 3.571173 2.097385 3.038516 2.894767 3.520517 16 H 4.116613 2.084676 2.391692 4.432390 5.222016 11 12 13 14 15 11 C 0.000000 12 H 1.071952 0.000000 13 H 1.073568 1.822083 0.000000 14 C 3.513027 3.154717 4.358790 0.000000 15 H 3.154717 3.129483 3.902223 1.071952 0.000000 16 H 4.358790 3.902223 5.099011 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 -0.720300 1.022039 2 1 0 -0.037793 -1.167584 1.985465 3 1 0 -1.355742 -0.697313 0.956929 4 6 0 0.271416 0.720300 1.022039 5 1 0 0.037793 1.167584 1.985465 6 1 0 1.355742 0.697313 0.956929 7 6 0 -0.271416 1.644643 -0.048323 8 1 0 0.097204 2.654647 0.017329 9 6 0 0.271416 -1.644643 -0.048323 10 1 0 -0.097204 -2.654647 0.017329 11 6 0 1.132378 -1.342780 -0.996458 12 1 0 1.524278 -0.353542 -1.126477 13 1 0 1.469769 -2.083208 -1.696801 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 -1.696801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945567 2.5963655 2.1651747 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 223.7603989730 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 = 0.3509D-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 0.000005281 -0.000089224 -0.000101236 2 1 -0.000006177 -0.000009245 0.000034830 3 1 0.000014608 0.000002283 0.000021950 4 6 -0.000092537 0.000076582 -0.000061725 5 1 0.000031696 0.000012943 0.000012830 6 1 0.000010202 0.000001312 0.000024384 7 6 0.000020766 -0.000064592 0.000048656 8 1 -0.000017256 0.000006152 -0.000012755 9 6 0.000024600 0.000071165 0.000036070 10 1 -0.000000569 -0.000008734 -0.000020534 11 6 -0.000029788 -0.000043786 0.000080069 12 1 0.000010981 0.000018137 -0.000031535 13 1 0.000010844 -0.000005366 -0.000030533 14 6 0.000080091 0.000051075 0.000013876 15 1 -0.000031069 -0.000021046 -0.000005979 16 1 -0.000031672 0.000002347 -0.000008367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101236 RMS 0.000040560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072119 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 9.4223D-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= 776683 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 0.35917 Eigenvalues --- 0.36876 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37367 0.37577 0.39016 Eigenvalues --- 0.53930 0.68794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.38865112D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15041 -0.11006 -0.18573 0.10960 0.03579 Iteration 1 RMS(Cart)= 0.00105880 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 4.15D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R2 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R3 2.90919 -0.00007 -0.00006 -0.00024 -0.00030 2.90889 R4 2.86264 -0.00002 0.00000 -0.00006 -0.00006 2.86258 R5 2.05523 0.00003 0.00002 0.00010 0.00012 2.05535 R6 2.05323 0.00000 -0.00005 0.00002 -0.00003 2.05320 R7 2.86264 -0.00002 0.00000 -0.00006 -0.00006 2.86258 R8 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R9 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R10 2.03556 -0.00001 0.00002 -0.00005 -0.00004 2.03552 R11 2.48651 0.00002 0.00006 -0.00002 0.00004 2.48655 R12 2.02570 0.00000 -0.00002 0.00000 -0.00002 2.02568 R13 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 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 1.85059 0.00000 -0.00005 -0.00002 -0.00008 1.85052 A2 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A3 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A4 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 A5 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A6 2.03157 0.00002 0.00012 0.00004 0.00016 2.03174 A7 1.88505 -0.00001 -0.00015 -0.00009 -0.00025 1.88480 A8 1.90932 -0.00001 0.00011 -0.00008 0.00003 1.90935 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 1.87339 -0.00001 -0.00012 0.00003 -0.00009 1.87330 A12 1.90518 0.00001 0.00008 0.00012 0.00019 1.90537 A13 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A14 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A15 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A16 1.98936 0.00004 0.00004 0.00015 0.00019 1.98955 A17 2.21884 -0.00005 -0.00007 -0.00018 -0.00026 2.21859 A18 2.07481 0.00002 0.00004 0.00002 0.00006 2.07487 A19 2.13925 -0.00001 -0.00002 -0.00007 -0.00010 2.13915 A20 2.11470 0.00002 0.00002 0.00012 0.00014 2.11484 A21 2.02913 -0.00001 0.00000 -0.00006 -0.00006 2.02906 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 -0.74479 0.00000 -0.00153 0.00001 -0.00152 -0.74631 D2 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D3 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D4 1.26198 -0.00001 -0.00162 -0.00011 -0.00173 1.26024 D5 -3.01445 -0.00002 -0.00172 -0.00023 -0.00194 -3.01639 D6 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D7 -2.85213 0.00001 -0.00134 0.00001 -0.00132 -2.85346 D8 -0.84537 0.00000 -0.00143 -0.00010 -0.00153 -0.84690 D9 1.32371 0.00001 -0.00114 0.00002 -0.00112 1.32259 D10 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98000 D11 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D12 -1.02038 0.00001 0.00212 -0.00014 0.00199 -1.01839 D13 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D14 3.09160 0.00000 0.00183 -0.00016 0.00167 3.09327 D15 -0.02967 -0.00001 0.00146 0.00061 0.00207 -0.02759 D16 3.09160 0.00000 0.00183 -0.00016 0.00167 3.09327 D17 -0.02967 -0.00001 0.00146 0.00062 0.00207 -0.02759 D18 0.97806 0.00001 0.00204 -0.00009 0.00195 0.98000 D19 -2.14322 0.00001 0.00167 0.00069 0.00236 -2.14086 D20 -1.02038 0.00001 0.00212 -0.00013 0.00199 -1.01839 D21 2.14153 0.00000 0.00176 0.00064 0.00240 2.14393 D22 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04107 D23 3.11841 0.00003 0.00053 -0.00033 0.00019 3.11860 D24 3.12296 -0.00003 -0.00046 -0.00034 -0.00080 3.12216 D25 -0.00198 0.00002 0.00015 0.00047 0.00062 -0.00136 D26 -0.03984 -0.00003 -0.00008 -0.00115 -0.00123 -0.04107 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 0.003730 0.001800 NO RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-1.978993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557900 -0.732927 0.289996 2 1 0 -2.536997 -0.529486 1.358240 3 1 0 -1.939956 0.031406 -0.173076 4 6 0 -1.921921 -2.115175 0.056705 5 1 0 -1.035543 -2.187155 0.682903 6 1 0 -2.600253 -2.888258 0.406994 7 6 0 -1.498351 -2.431022 -1.362975 8 1 0 -1.015959 -3.387751 -1.473546 9 6 0 -3.989952 -0.563205 -0.173774 10 1 0 -4.411459 0.402345 0.050506 11 6 0 -4.739731 -1.458750 -0.779761 12 1 0 -4.375503 -2.431018 -1.046390 13 1 0 -5.755974 -1.241860 -1.049478 14 6 0 -1.640701 -1.664743 -2.423137 15 1 0 -2.126736 -0.710124 -2.383993 16 1 0 -1.284719 -1.977302 -3.386527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086506 1.736660 0.000000 4 C 1.539320 2.141664 2.158920 0.000000 5 H 2.141664 2.336302 2.544145 1.087645 0.000000 6 H 2.158920 2.544145 3.049084 1.086506 1.736660 7 C 2.595859 3.478453 2.770275 1.514814 2.111701 8 H 3.540586 4.301424 3.773013 2.186751 2.468216 9 C 1.514814 2.111701 2.134489 2.595859 3.478453 10 H 2.186751 2.468216 2.509165 3.540586 4.301424 11 C 2.536058 3.207276 3.229144 3.011748 4.048576 12 H 2.823672 3.574657 3.571848 2.708624 3.768986 13 H 3.504409 4.082449 4.117193 4.084885 5.116365 14 C 3.011748 4.048576 2.833594 2.536058 3.207276 15 H 2.708624 3.768986 2.339425 2.823672 3.574657 16 H 4.084885 5.116365 3.845844 3.504409 4.082449 6 7 8 9 10 6 H 0.000000 7 C 2.134489 0.000000 8 H 2.509165 1.077153 0.000000 9 C 2.770275 3.333319 4.302569 0.000000 10 H 3.773013 4.302569 5.311966 1.077153 0.000000 11 C 2.833594 3.433948 4.250748 1.315823 2.064166 12 H 2.339425 2.894517 3.519138 2.097340 3.038490 13 H 3.845844 4.431675 5.220385 2.084769 2.391881 14 C 3.229144 1.315823 2.064166 3.433948 4.250748 15 H 3.571848 2.097340 3.038490 2.894517 3.519138 16 H 4.117193 2.084769 2.391881 4.431675 5.220385 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073563 1.822034 0.000000 14 C 3.513845 3.156224 4.359041 0.000000 15 H 3.156224 3.131711 3.903209 1.071942 0.000000 16 H 4.359041 3.903209 5.098509 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 -0.527943 -0.560046 1.021950 2 1 0 -0.483969 -1.063180 1.985222 3 1 0 -1.519731 -0.121023 0.957834 4 6 0 0.527943 0.560046 1.021950 5 1 0 0.483969 1.063180 1.985222 6 1 0 1.519731 0.121023 0.957834 7 6 0 0.383826 1.621860 -0.048771 8 1 0 1.114105 2.411020 0.015871 9 6 0 -0.383826 -1.621860 -0.048771 10 1 0 -1.114105 -2.411020 0.015871 11 6 0 0.527943 -1.675724 -0.995959 12 1 0 1.271240 -0.914249 -1.125282 13 1 0 0.553615 -2.488415 -1.696967 14 6 0 -0.527943 1.675724 -0.995959 15 1 0 -1.271240 0.914249 -1.125282 16 1 0 -0.553615 2.488415 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946085 2.5961972 2.1656062 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 223.7648247726 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 12 cycles Convg = 0.5624D-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 0.000002474 -0.000009298 -0.000026749 2 1 -0.000005670 0.000002038 0.000002235 3 1 0.000005013 0.000011378 0.000004785 4 6 -0.000024133 0.000006159 -0.000013701 5 1 0.000005137 -0.000002116 -0.000003230 6 1 0.000001906 -0.000010375 0.000008137 7 6 0.000031640 0.000005773 0.000010600 8 1 -0.000005702 0.000000875 -0.000002438 9 6 -0.000008454 -0.000002414 0.000032704 10 1 0.000001209 -0.000001526 -0.000005952 11 6 0.000017570 0.000019473 -0.000022515 12 1 -0.000002949 -0.000007507 0.000007530 13 1 -0.000001027 -0.000005104 0.000003043 14 6 -0.000027176 -0.000020865 0.000004574 15 1 0.000007396 0.000008151 0.000000776 16 1 0.000002764 0.000005356 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032704 RMS 0.000012189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013438 RMS 0.000005561 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= 8.92D-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= 776681 trying DSYEV. Eigenvalues --- 0.00181 0.00237 0.01023 0.01265 0.02242 Eigenvalues --- 0.02681 0.02682 0.02953 0.03516 0.04367 Eigenvalues --- 0.05174 0.05207 0.05296 0.09851 0.10177 Eigenvalues --- 0.13192 0.14610 0.15069 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16266 0.21167 0.21999 Eigenvalues --- 0.22001 0.25129 0.28519 0.28948 0.35819 Eigenvalues --- 0.36805 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37278 0.37626 0.39153 Eigenvalues --- 0.53930 0.69115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.10416561D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85790 0.19945 -0.10177 0.02166 0.02276 Iteration 1 RMS(Cart)= 0.00021295 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 7.84D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R2 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R3 2.90889 0.00000 0.00000 0.00000 0.00000 2.90889 R4 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R5 2.05535 0.00000 -0.00002 0.00003 0.00002 2.05537 R6 2.05320 0.00001 0.00000 0.00002 0.00002 2.05322 R7 2.86258 -0.00001 0.00000 -0.00004 -0.00003 2.86255 R8 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R9 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R10 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R11 2.48655 -0.00001 -0.00003 0.00002 -0.00001 2.48654 R12 2.02568 0.00000 0.00000 0.00001 0.00001 2.02568 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 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 1.85052 0.00000 0.00004 -0.00009 -0.00005 1.85047 A2 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A3 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A4 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 A5 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A6 2.03174 0.00000 -0.00002 0.00005 0.00003 2.03177 A7 1.88480 0.00000 -0.00001 -0.00003 -0.00004 1.88476 A8 1.90935 0.00001 0.00001 0.00007 0.00008 1.90943 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 1.87330 0.00000 -0.00004 -0.00004 -0.00008 1.87322 A12 1.90537 0.00000 0.00002 0.00003 0.00004 1.90542 A13 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A14 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A15 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A16 1.98955 0.00001 0.00003 -0.00001 0.00002 1.98958 A17 2.21859 -0.00001 -0.00002 -0.00002 -0.00004 2.21855 A18 2.07487 0.00000 -0.00001 0.00003 0.00002 2.07489 A19 2.13915 0.00000 -0.00001 0.00001 0.00000 2.13915 A20 2.11484 0.00000 -0.00002 0.00005 0.00003 2.11487 A21 2.02906 0.00000 0.00003 -0.00006 -0.00003 2.02904 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 -0.74631 -0.00001 -0.00001 -0.00037 -0.00038 -0.74669 D2 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D3 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D4 1.26024 0.00000 0.00004 -0.00046 -0.00042 1.25982 D5 -3.01639 0.00000 0.00009 -0.00054 -0.00046 -3.01684 D6 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D7 -2.85346 0.00000 0.00006 -0.00033 -0.00027 -2.85373 D8 -0.84690 0.00000 0.00010 -0.00041 -0.00031 -0.84721 D9 1.32259 0.00000 0.00012 -0.00028 -0.00016 1.32242 D10 0.98000 0.00000 0.00008 0.00016 0.00024 0.98024 D11 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D12 -1.01839 0.00001 0.00005 0.00027 0.00031 -1.01808 D13 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D14 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D15 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D16 3.09327 0.00000 0.00003 0.00012 0.00015 3.09342 D17 -0.02759 -0.00001 -0.00023 0.00011 -0.00012 -0.02771 D18 0.98000 0.00000 0.00008 0.00016 0.00024 0.98024 D19 -2.14086 -0.00001 -0.00019 0.00015 -0.00003 -2.14089 D20 -1.01839 0.00001 0.00005 0.00027 0.00031 -1.01808 D21 2.14393 0.00000 -0.00022 0.00026 0.00004 2.14397 D22 -0.04107 0.00001 0.00021 0.00016 0.00037 -0.04070 D23 3.11860 0.00000 0.00007 -0.00003 0.00005 3.11865 D24 3.12216 0.00001 -0.00007 0.00015 0.00009 3.12224 D25 -0.00136 -0.00001 -0.00021 -0.00003 -0.00024 -0.00160 D26 -0.04107 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 0.000692 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.877012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0876 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0719 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -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) 106.0268 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9913 -DE/DX = 0.0 ! ! A3 A(2,1,9) 107.3319 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3977 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.1697 -DE/DX = 0.0 ! ! A6 A(4,1,9) 116.41 -DE/DX = 0.0 ! ! A7 A(1,4,5) 107.9913 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3977 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.41 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0268 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.3319 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.1697 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9929 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1158 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8811 -DE/DX = 0.0 ! ! A16 A(1,9,10) 113.9929 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1158 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.8811 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.5645 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1712 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2567 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.5645 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1712 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2567 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -42.7605 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 72.2066 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -163.491 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 72.2066 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -172.8262 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -48.5238 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -163.491 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -48.5238 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 75.7786 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 56.1501 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -122.6621 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -58.3496 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 122.8381 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 177.2313 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -1.5809 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 177.2313 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -1.5809 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 56.1501 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -122.6621 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -58.3496 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 122.8381 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -2.3529 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 178.6826 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.8864 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0781 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -2.3529 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 178.6826 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 178.8864 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.0781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557900 -0.732927 0.289996 2 1 0 -2.536997 -0.529486 1.358240 3 1 0 -1.939956 0.031406 -0.173076 4 6 0 -1.921921 -2.115175 0.056705 5 1 0 -1.035543 -2.187155 0.682903 6 1 0 -2.600253 -2.888258 0.406994 7 6 0 -1.498351 -2.431022 -1.362975 8 1 0 -1.015959 -3.387751 -1.473546 9 6 0 -3.989952 -0.563205 -0.173774 10 1 0 -4.411459 0.402345 0.050506 11 6 0 -4.739731 -1.458750 -0.779761 12 1 0 -4.375503 -2.431018 -1.046390 13 1 0 -5.755974 -1.241860 -1.049478 14 6 0 -1.640701 -1.664743 -2.423137 15 1 0 -2.126736 -0.710124 -2.383993 16 1 0 -1.284719 -1.977302 -3.386527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087645 0.000000 3 H 1.086506 1.736660 0.000000 4 C 1.539320 2.141664 2.158920 0.000000 5 H 2.141664 2.336302 2.544145 1.087645 0.000000 6 H 2.158920 2.544145 3.049084 1.086506 1.736660 7 C 2.595859 3.478453 2.770275 1.514814 2.111701 8 H 3.540586 4.301424 3.773013 2.186751 2.468216 9 C 1.514814 2.111701 2.134489 2.595859 3.478453 10 H 2.186751 2.468216 2.509165 3.540586 4.301424 11 C 2.536058 3.207276 3.229144 3.011748 4.048576 12 H 2.823672 3.574657 3.571848 2.708624 3.768986 13 H 3.504409 4.082449 4.117193 4.084885 5.116365 14 C 3.011748 4.048576 2.833594 2.536058 3.207276 15 H 2.708624 3.768986 2.339425 2.823672 3.574657 16 H 4.084885 5.116365 3.845844 3.504409 4.082449 6 7 8 9 10 6 H 0.000000 7 C 2.134489 0.000000 8 H 2.509165 1.077153 0.000000 9 C 2.770275 3.333319 4.302569 0.000000 10 H 3.773013 4.302569 5.311966 1.077153 0.000000 11 C 2.833594 3.433948 4.250748 1.315823 2.064166 12 H 2.339425 2.894517 3.519138 2.097340 3.038490 13 H 3.845844 4.431675 5.220385 2.084769 2.391881 14 C 3.229144 1.315823 2.064166 3.433948 4.250748 15 H 3.571848 2.097340 3.038490 2.894517 3.519138 16 H 4.117193 2.084769 2.391881 4.431675 5.220385 11 12 13 14 15 11 C 0.000000 12 H 1.071942 0.000000 13 H 1.073563 1.822034 0.000000 14 C 3.513845 3.156224 4.359041 0.000000 15 H 3.156224 3.131711 3.903209 1.071942 0.000000 16 H 4.359041 3.903209 5.098509 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 -0.527943 -0.560046 1.021950 2 1 0 -0.483969 -1.063180 1.985222 3 1 0 -1.519731 -0.121023 0.957834 4 6 0 0.527943 0.560046 1.021950 5 1 0 0.483969 1.063180 1.985222 6 1 0 1.519731 0.121023 0.957834 7 6 0 0.383826 1.621860 -0.048771 8 1 0 1.114105 2.411020 0.015871 9 6 0 -0.383826 -1.621860 -0.048771 10 1 0 -1.114105 -2.411020 0.015871 11 6 0 0.527943 -1.675724 -0.995959 12 1 0 1.271240 -0.914249 -1.125282 13 1 0 0.553615 -2.488415 -1.696967 14 6 0 -0.527943 1.675724 -0.995959 15 1 0 -1.271240 0.914249 -1.125282 16 1 0 -0.553615 2.488415 -1.696967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2946085 2.5961972 2.1656062 ********************************************************************** 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 -- 1.44885 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 5.429635 0.390271 0.382905 0.257377 -0.041959 -0.042180 2 H 0.390271 0.506676 -0.028474 -0.041959 -0.003292 -0.001062 3 H 0.382905 -0.028474 0.509669 -0.042180 -0.001062 0.003379 4 C 0.257377 -0.041959 -0.042180 5.429635 0.390271 0.382905 5 H -0.041959 -0.003292 -0.001062 0.390271 0.506676 -0.028474 6 H -0.042180 -0.001062 0.003379 0.382905 -0.028474 0.509669 7 C -0.072132 0.003273 -0.002280 0.268261 -0.050660 -0.048615 8 H 0.002273 -0.000028 0.000023 -0.042427 -0.000822 -0.000360 9 C 0.268261 -0.050660 -0.048615 -0.072132 0.003273 -0.002280 10 H -0.042427 -0.000822 -0.000360 0.002273 -0.000028 0.000023 11 C -0.069803 0.001055 0.000875 -0.003163 -0.000034 0.002152 12 H -0.002899 0.000025 0.000042 -0.001317 0.000093 0.000036 13 H 0.002537 -0.000058 -0.000053 0.000014 0.000000 -0.000044 14 C -0.003163 -0.000034 0.002152 -0.069803 0.001055 0.000875 15 H -0.001317 0.000093 0.000036 -0.002899 0.000025 0.000042 16 H 0.000014 0.000000 -0.000044 0.002537 -0.000058 -0.000053 7 8 9 10 11 12 1 C -0.072132 0.002273 0.268261 -0.042427 -0.069803 -0.002899 2 H 0.003273 -0.000028 -0.050660 -0.000822 0.001055 0.000025 3 H -0.002280 0.000023 -0.048615 -0.000360 0.000875 0.000042 4 C 0.268261 -0.042427 -0.072132 0.002273 -0.003163 -0.001317 5 H -0.050660 -0.000822 0.003273 -0.000028 -0.000034 0.000093 6 H -0.048615 -0.000360 -0.002280 0.000023 0.002152 0.000036 7 C 5.255870 0.403812 0.003951 -0.000068 -0.001531 0.001307 8 H 0.403812 0.465904 -0.000068 0.000000 0.000024 0.000027 9 C 0.003951 -0.000068 5.255870 0.403812 0.548277 -0.049625 10 H -0.000068 0.000000 0.403812 0.465904 -0.044979 0.002265 11 C -0.001531 0.000024 0.548277 -0.044979 5.202866 0.396637 12 H 0.001307 0.000027 -0.049625 0.002265 0.396637 0.455055 13 H 0.000007 0.000000 -0.052363 -0.002728 0.397008 -0.021466 14 C 0.548277 -0.044979 -0.001531 0.000024 -0.002595 0.001270 15 H -0.049625 0.002265 0.001307 0.000027 0.001270 0.000022 16 H -0.052363 -0.002728 0.000007 0.000000 0.000034 0.000010 13 14 15 16 1 C 0.002537 -0.003163 -0.001317 0.000014 2 H -0.000058 -0.000034 0.000093 0.000000 3 H -0.000053 0.002152 0.000036 -0.000044 4 C 0.000014 -0.069803 -0.002899 0.002537 5 H 0.000000 0.001055 0.000025 -0.000058 6 H -0.000044 0.000875 0.000042 -0.000053 7 C 0.000007 0.548277 -0.049625 -0.052363 8 H 0.000000 -0.044979 0.002265 -0.002728 9 C -0.052363 -0.001531 0.001307 0.000007 10 H -0.002728 0.000024 0.000027 0.000000 11 C 0.397008 -0.002595 0.001270 0.000034 12 H -0.021466 0.001270 0.000022 0.000010 13 H 0.468718 0.000034 0.000010 0.000000 14 C 0.000034 5.202866 0.396637 0.397008 15 H 0.000010 0.396637 0.455055 -0.021466 16 H 0.000000 0.397008 -0.021466 0.468718 Mulliken atomic charges: 1 1 C -0.457393 2 H 0.224995 3 H 0.223986 4 C -0.457393 5 H 0.224995 6 H 0.223986 7 C -0.207484 8 H 0.217085 9 C -0.207484 10 H 0.217085 11 C -0.428092 12 H 0.218519 13 H 0.208384 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 -0.008412 4 C -0.008412 7 C 0.009602 9 C 0.009602 11 C -0.001190 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= -38.3817 YY= -38.8118 ZZ= -38.4499 XY= 2.1474 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1661 YY= -0.2640 ZZ= 0.0979 XY= 2.1474 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3629 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3736 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.1773 XYZ= 3.1869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -130.3250 YYYY= -517.6016 ZZZZ= -243.1909 XXXY= -0.4052 XXXZ= 0.0000 YYYX= 14.6714 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2505 XXZZ= -63.6950 YYZZ= -117.1848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.7799 N-N= 2.237648247726D+02 E-N=-9.857874023988D+02 KE= 2.312700680150D+02 Symmetry A KE= 1.167387470225D+02 Symmetry B KE= 1.145313209925D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt hf/3 -21g geom=connectivity||react_gauche_1||0,1|C,-2.5578995553,-0.7329268 494,0.2899961833|H,-2.5369970632,-0.5294863285,1.3582403782|H,-1.93995 61035,0.031405949,-0.1730756879|C,-1.9219205394,-2.1151753287,0.056704 7244|H,-1.0355432146,-2.1871547759,0.6829034283|H,-2.6002525269,-2.888 2581748,0.4069944929|C,-1.4983508172,-2.4310218167,-1.3629750685|H,-1. 0159590485,-3.3877505238,-1.4735460338|C,-3.9899516477,-0.5632052643,- 0.1737736045|H,-4.411458981,0.4023453444,0.0505056098|C,-4.7397314529, -1.458749912,-0.7797610398|H,-4.3755028729,-2.4310180838,-1.0463903994 |H,-5.755973678,-1.2418596918,-1.0494776282|C,-1.6407014061,-1.6647431 543,-2.4231373511|H,-2.1267356765,-0.7101241206,-2.3839932539|H,-1.284 7190103,-1.9773022789,-3.386527196||Version=IA32W-G09RevB.01|State=1-A |HF=-231.6877162|RMSD=5.624e-009|RMSF=1.219e-005|Dipole=0.0843978,0.01 22289,0.157622|Quadrupole=-0.8676643,1.140238,-0.2725737,-0.9891198,0. 5803151,0.4468042|PG=C02 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:07:20 2012.