Entering Link 1 = C:\G09W\l1.exe PID= 3572. 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_2.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_2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.51258 -0.57414 1.02195 H -0.45499 -1.0759 1.98522 H -1.51589 -0.16214 0.95783 C 0.51258 0.57414 1.02195 H 0.45499 1.0759 1.98522 H 1.51589 0.16214 0.95783 C 0.33975 1.63166 -0.04877 H -0.63327 2.09367 -0.05506 C -0.33975 -1.63166 -0.04877 H 0.63327 -2.09367 -0.05506 C -1.23335 -2.01939 -0.93338 H -2.23035 -1.62633 -0.95676 H -1.00048 -2.76759 -1.66722 C 1.23335 2.01939 -0.93338 H 2.23035 1.62633 -0.95676 H 1.00048 2.76759 -1.66722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.0865 estimate D2E/DX2 ! ! R3 R(1,4) 1.5393 estimate D2E/DX2 ! ! R4 R(1,9) 1.5148 estimate D2E/DX2 ! ! R5 R(4,5) 1.0876 estimate D2E/DX2 ! ! R6 R(4,6) 1.0865 estimate D2E/DX2 ! ! R7 R(4,7) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0772 estimate D2E/DX2 ! ! R9 R(7,14) 1.3158 estimate D2E/DX2 ! ! R10 R(9,10) 1.0772 estimate D2E/DX2 ! ! R11 R(9,11) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0719 estimate D2E/DX2 ! ! R13 R(11,13) 1.0736 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0268 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.9913 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.3319 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3977 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.1697 estimate D2E/DX2 ! ! A6 A(4,1,9) 116.41 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.9913 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3977 estimate D2E/DX2 ! ! A9 A(1,4,7) 116.41 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0268 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.3319 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.1697 estimate D2E/DX2 ! ! A13 A(4,7,8) 113.9929 estimate D2E/DX2 ! ! A14 A(4,7,14) 127.1158 estimate D2E/DX2 ! ! A15 A(8,7,14) 118.8913 estimate D2E/DX2 ! ! A16 A(1,9,10) 113.9929 estimate D2E/DX2 ! ! A17 A(1,9,11) 127.1158 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8913 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.5645 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.1712 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2567 estimate D2E/DX2 ! ! A22 A(7,14,15) 122.5645 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.1712 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2567 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -42.7605 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 72.2066 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -163.491 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 72.2066 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -172.8263 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -48.5238 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -163.491 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -48.5238 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 75.7786 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -65.5002 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 114.4998 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 0.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 55.5809 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -124.4191 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 55.5809 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -124.4191 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -65.5002 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 114.4998 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 0.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -2.3529 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 178.6826 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 177.6471 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -1.3174 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -2.3529 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 178.6826 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 177.6471 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -1.3174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512579 -0.574142 1.021950 2 1 0 -0.454992 -1.075899 1.985223 3 1 0 -1.515895 -0.162145 0.957835 4 6 0 0.512579 0.574142 1.021950 5 1 0 0.454992 1.075899 1.985223 6 1 0 1.515895 0.162145 0.957835 7 6 0 0.339753 1.631662 -0.048771 8 1 0 -0.633268 2.093666 -0.055065 9 6 0 -0.339753 -1.631662 -0.048771 10 1 0 0.633268 -2.093666 -0.055065 11 6 0 -1.233350 -2.019393 -0.933383 12 1 0 -2.230352 -1.626327 -0.956759 13 1 0 -1.000482 -2.767587 -1.667220 14 6 0 1.233350 2.019393 -0.933383 15 1 0 2.230352 1.626327 -0.956759 16 1 0 1.000482 2.767587 -1.667220 --------------------------------------------------------------------- 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 2.770276 1.514814 2.111701 8 H 2.879536 3.773685 2.625582 2.186751 2.526447 9 C 1.514814 2.111701 2.134490 2.595859 3.478453 10 H 2.186751 2.526447 3.061967 2.879536 3.773685 11 C 2.536058 3.164535 2.665691 3.687550 4.577073 12 H 2.823672 3.479961 2.513951 4.034975 4.813352 13 H 3.504409 4.061982 3.734285 4.548421 5.498284 14 C 3.687550 4.577073 3.986749 2.536058 3.164535 15 H 4.034975 4.813352 4.571506 2.823672 3.479961 16 H 4.548421 5.498284 4.669731 3.504409 4.061982 6 7 8 9 10 6 H 0.000000 7 C 2.134490 0.000000 8 H 3.061967 1.077153 0.000000 9 C 2.770276 3.333319 3.736879 0.000000 10 H 2.625582 3.736879 4.374685 1.077153 0.000000 11 C 3.986749 4.072763 4.248388 1.315823 2.064274 12 H 4.571506 4.247867 4.147539 2.097340 3.038384 13 H 4.669731 4.875346 5.134751 2.084769 2.392144 14 C 2.665691 1.315823 2.064274 4.072763 4.248388 15 H 2.513951 2.097340 3.038384 4.247867 4.147539 16 H 3.734285 2.084769 2.392144 4.875346 5.134751 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 4.732485 5.028823 5.333264 0.000000 15 H 5.028823 5.520655 5.499956 1.071942 0.000000 16 H 5.333264 5.499956 5.885745 1.073563 1.822034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271187 -0.720301 1.000090 2 1 0 -0.036621 -1.167577 1.963362 3 1 0 -1.355562 -0.697624 0.935974 4 6 0 0.271187 0.720301 1.000090 5 1 0 0.036621 1.167577 1.963362 6 1 0 1.355562 0.697624 0.935974 7 6 0 -0.271187 1.644449 -0.070631 8 1 0 -1.345328 1.724691 -0.076925 9 6 0 0.271187 -1.644449 -0.070631 10 1 0 1.345328 -1.724691 -0.076925 11 6 0 -0.422597 -2.328200 -0.955244 12 1 0 -1.494259 -2.320905 -0.978620 13 1 0 0.064293 -2.942170 -1.689080 14 6 0 0.422597 2.328200 -0.955244 15 1 0 1.494259 2.320905 -0.978620 16 1 0 -0.064293 2.942170 -1.689080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2471319 1.9059733 1.6262668 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 215.4852361052 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 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.688436662 A.U. after 11 cycles Convg = 0.4410D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17166 -11.17163 -11.17056 -11.17031 -11.15584 Alpha occ. eigenvalues -- -11.15584 -1.09565 -1.04957 -0.98106 -0.86884 Alpha occ. eigenvalues -- -0.75884 -0.75449 -0.64750 -0.63368 -0.60252 Alpha occ. eigenvalues -- -0.59673 -0.56163 -0.51809 -0.50643 -0.46789 Alpha occ. eigenvalues -- -0.46587 -0.36540 -0.35617 Alpha virt. eigenvalues -- 0.19097 0.19150 0.28674 0.28859 0.30298 Alpha virt. eigenvalues -- 0.32464 0.33078 0.34754 0.36518 0.37561 Alpha virt. eigenvalues -- 0.38307 0.38917 0.44438 0.50824 0.53285 Alpha virt. eigenvalues -- 0.59540 0.62164 0.84954 0.89003 0.92620 Alpha virt. eigenvalues -- 0.95398 0.95811 1.01555 1.02337 1.05964 Alpha virt. eigenvalues -- 1.07302 1.07522 1.12427 1.12446 1.14254 Alpha virt. eigenvalues -- 1.19969 1.25112 1.28155 1.30657 1.34802 Alpha virt. eigenvalues -- 1.35148 1.36318 1.39995 1.40528 1.44024 Alpha virt. eigenvalues -- 1.45856 1.47763 1.61642 1.63211 1.66797 Alpha virt. eigenvalues -- 1.72377 1.77261 1.98353 2.10912 2.27951 Alpha virt. eigenvalues -- 2.49621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447022 0.386246 0.388556 0.243958 -0.047134 -0.042634 2 H 0.386246 0.511777 -0.024794 -0.047134 -0.002454 -0.000537 3 H 0.388556 -0.024794 0.505623 -0.042634 -0.000537 0.003082 4 C 0.243958 -0.047134 -0.042634 5.447022 0.386246 0.388556 5 H -0.047134 -0.002454 -0.000537 0.386246 0.511777 -0.024794 6 H -0.042634 -0.000537 0.003082 0.388556 -0.024794 0.505623 7 C -0.073569 0.003507 -0.001677 0.268860 -0.052623 -0.050323 8 H -0.000136 -0.000036 0.002157 -0.043923 -0.000134 0.002462 9 C 0.268860 -0.052623 -0.050323 -0.073569 0.003507 -0.001677 10 H -0.043923 -0.000134 0.002462 -0.000136 -0.000036 0.002157 11 C -0.071365 0.000477 0.001761 0.000865 -0.000039 0.000107 12 H -0.001551 0.000084 0.002257 -0.000012 0.000000 0.000005 13 H 0.002510 -0.000072 0.000041 -0.000055 0.000000 0.000000 14 C 0.000865 -0.000039 0.000107 -0.071365 0.000477 0.001761 15 H -0.000012 0.000000 0.000005 -0.001551 0.000084 0.002257 16 H -0.000055 0.000000 0.000000 0.002510 -0.000072 0.000041 7 8 9 10 11 12 1 C -0.073569 -0.000136 0.268860 -0.043923 -0.071365 -0.001551 2 H 0.003507 -0.000036 -0.052623 -0.000134 0.000477 0.000084 3 H -0.001677 0.002157 -0.050323 0.002462 0.001761 0.002257 4 C 0.268860 -0.043923 -0.073569 -0.000136 0.000865 -0.000012 5 H -0.052623 -0.000134 0.003507 -0.000036 -0.000039 0.000000 6 H -0.050323 0.002462 -0.001677 0.002157 0.000107 0.000005 7 C 5.248827 0.398004 0.003376 0.000085 0.000331 0.000014 8 H 0.398004 0.469340 0.000085 0.000009 0.000006 0.000008 9 C 0.003376 0.000085 5.248827 0.398004 0.551415 -0.053422 10 H 0.000085 0.000009 0.398004 0.469340 -0.043060 0.002410 11 C 0.000331 0.000006 0.551415 -0.043060 5.186025 0.398348 12 H 0.000014 0.000008 -0.053422 0.002410 0.398348 0.469002 13 H 0.000000 0.000000 -0.052305 -0.002484 0.396951 -0.021848 14 C 0.551415 -0.043060 0.000331 0.000006 -0.000012 0.000000 15 H -0.053422 0.002410 0.000014 0.000008 0.000000 0.000000 16 H -0.052305 -0.002484 0.000000 0.000000 0.000001 0.000000 13 14 15 16 1 C 0.002510 0.000865 -0.000012 -0.000055 2 H -0.000072 -0.000039 0.000000 0.000000 3 H 0.000041 0.000107 0.000005 0.000000 4 C -0.000055 -0.071365 -0.001551 0.002510 5 H 0.000000 0.000477 0.000084 -0.000072 6 H 0.000000 0.001761 0.002257 0.000041 7 C 0.000000 0.551415 -0.053422 -0.052305 8 H 0.000000 -0.043060 0.002410 -0.002484 9 C -0.052305 0.000331 0.000014 0.000000 10 H -0.002484 0.000006 0.000008 0.000000 11 C 0.396951 -0.000012 0.000000 0.000001 12 H -0.021848 0.000000 0.000000 0.000000 13 H 0.466955 0.000001 0.000000 0.000000 14 C 0.000001 5.186025 0.398348 0.396951 15 H 0.000000 0.398348 0.469002 -0.021848 16 H 0.000000 0.396951 -0.021848 0.466955 Mulliken atomic charges: 1 1 C -0.457638 2 H 0.225730 3 H 0.213916 4 C -0.457638 5 H 0.225730 6 H 0.213916 7 C -0.190500 8 H 0.215293 9 C -0.190500 10 H 0.215293 11 C -0.421811 12 H 0.204707 13 H 0.210304 14 C -0.421811 15 H 0.204707 16 H 0.210304 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017992 4 C -0.017992 7 C 0.024792 9 C 0.024792 11 C -0.006801 14 C -0.006801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4137 Tot= 0.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4698 YY= -40.9906 ZZ= -38.7914 XY= -0.3309 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2808 YY= -2.2400 ZZ= -0.0408 XY= -0.3309 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2441 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1750 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.2394 XYZ= -0.8992 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.1300 YYYY= -799.2250 ZZZZ= -232.3595 XXXY= -28.8462 XXXZ= 0.0000 YYYX= -36.9353 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -135.5854 XXZZ= -58.2018 YYZZ= -147.9951 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -12.1305 N-N= 2.154852361052D+02 E-N=-9.691484460878D+02 KE= 2.312534924785D+02 Symmetry A KE= 1.167581493255D+02 Symmetry B KE= 1.144953431530D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018134440 -0.005136063 0.000104270 2 1 0.001831743 0.001131547 0.000664087 3 1 0.000008175 0.000669092 -0.000277573 4 6 0.018134440 0.005136063 0.000104270 5 1 -0.001831743 -0.001131547 0.000664087 6 1 -0.000008175 -0.000669092 -0.000277573 7 6 -0.010434258 -0.006786851 -0.001871770 8 1 -0.000931773 -0.000310299 -0.001445313 9 6 0.010434258 0.006786851 -0.001871770 10 1 0.000931773 0.000310299 -0.001445313 11 6 0.000042441 0.000021493 0.002820570 12 1 -0.000871096 0.003060302 -0.001026350 13 1 -0.000854299 -0.001016361 0.001032079 14 6 -0.000042441 -0.000021493 0.002820570 15 1 0.000871096 -0.003060302 -0.001026350 16 1 0.000854299 0.001016361 0.001032079 ------------------------------------------------------------------- Cartesian Forces: Max 0.018134440 RMS 0.004762287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015632899 RMS 0.003850485 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.28579 0.30872 0.30872 Eigenvalues --- 0.35086 0.35086 0.35220 0.35220 0.36341 Eigenvalues --- 0.36341 0.36783 0.36783 0.36986 0.36986 Eigenvalues --- 0.62984 0.62984 RFO step: Lambda=-5.83864389D-03 EMin= 2.45821799D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12720137 RMS(Int)= 0.00233796 Iteration 2 RMS(Cart)= 0.00494754 RMS(Int)= 0.00027498 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00027495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027495 ClnCor: largest displacement from symmetrization is 1.01D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00016 0.00000 0.00046 0.00046 2.05581 R2 2.05320 0.00026 0.00000 0.00073 0.00073 2.05393 R3 2.90889 0.00006 0.00000 0.00019 0.00019 2.90909 R4 2.86258 -0.00494 0.00000 -0.01572 -0.01572 2.84686 R5 2.05535 0.00016 0.00000 0.00046 0.00046 2.05581 R6 2.05320 0.00026 0.00000 0.00073 0.00073 2.05393 R7 2.86258 -0.00494 0.00000 -0.01572 -0.01572 2.84686 R8 2.03552 0.00072 0.00000 0.00194 0.00194 2.03747 R9 2.48655 -0.00137 0.00000 -0.00215 -0.00215 2.48440 R10 2.03552 0.00072 0.00000 0.00194 0.00194 2.03747 R11 2.48655 -0.00137 0.00000 -0.00215 -0.00215 2.48440 R12 2.02568 0.00195 0.00000 0.00520 0.00520 2.03088 R13 2.02874 -0.00018 0.00000 -0.00049 -0.00049 2.02825 R14 2.02568 0.00195 0.00000 0.00520 0.00520 2.03088 R15 2.02874 -0.00018 0.00000 -0.00049 -0.00049 2.02825 A1 1.85052 -0.00125 0.00000 0.02013 0.01957 1.87009 A2 1.88480 0.00250 0.00000 0.00629 0.00671 1.89152 A3 1.87330 0.00645 0.00000 0.03542 0.03507 1.90836 A4 1.90935 0.00437 0.00000 0.01069 0.01018 1.91953 A5 1.90537 0.00467 0.00000 0.01227 0.01141 1.91678 A6 2.03174 -0.01563 0.00000 -0.07608 -0.07635 1.95539 A7 1.88480 0.00250 0.00000 0.00629 0.00671 1.89152 A8 1.90935 0.00437 0.00000 0.01069 0.01018 1.91953 A9 2.03174 -0.01563 0.00000 -0.07608 -0.07635 1.95539 A10 1.85052 -0.00125 0.00000 0.02013 0.01957 1.87009 A11 1.87330 0.00645 0.00000 0.03542 0.03507 1.90836 A12 1.90537 0.00467 0.00000 0.01227 0.01141 1.91678 A13 1.98955 0.00462 0.00000 0.02158 0.02156 2.01111 A14 2.21859 -0.00787 0.00000 -0.03483 -0.03486 2.18373 A15 2.07504 0.00324 0.00000 0.01325 0.01323 2.08828 A16 1.98955 0.00462 0.00000 0.02158 0.02156 2.01111 A17 2.21859 -0.00787 0.00000 -0.03483 -0.03486 2.18373 A18 2.07504 0.00324 0.00000 0.01325 0.01323 2.08828 A19 2.13915 -0.00130 0.00000 -0.00773 -0.00779 2.13137 A20 2.11484 0.00099 0.00000 0.00602 0.00596 2.12080 A21 2.02906 0.00032 0.00000 0.00201 0.00196 2.03102 A22 2.13915 -0.00130 0.00000 -0.00773 -0.00779 2.13137 A23 2.11484 0.00099 0.00000 0.00602 0.00596 2.12080 A24 2.02906 0.00032 0.00000 0.00201 0.00196 2.03102 D1 -0.74631 -0.00211 0.00000 -0.08708 -0.08685 -0.83317 D2 1.26024 0.00005 0.00000 -0.05431 -0.05431 1.20593 D3 -2.85346 -0.00192 0.00000 -0.08691 -0.08679 -2.94025 D4 1.26024 0.00005 0.00000 -0.05431 -0.05431 1.20593 D5 -3.01639 0.00221 0.00000 -0.02154 -0.02178 -3.03816 D6 -0.84690 0.00024 0.00000 -0.05414 -0.05425 -0.90115 D7 -2.85346 -0.00192 0.00000 -0.08691 -0.08679 -2.94025 D8 -0.84690 0.00024 0.00000 -0.05414 -0.05425 -0.90115 D9 1.32259 -0.00173 0.00000 -0.08673 -0.08673 1.23586 D10 -1.14319 0.00241 0.00000 0.03796 0.03846 -1.10473 D11 1.99840 0.00212 0.00000 0.02511 0.02559 2.02399 D12 3.14159 -0.00185 0.00000 -0.01034 -0.01046 3.13113 D13 0.00000 -0.00214 0.00000 -0.02320 -0.02333 -0.02333 D14 0.97007 0.00023 0.00000 0.02284 0.02248 0.99255 D15 -2.17152 -0.00006 0.00000 0.00998 0.00961 -2.16191 D16 0.97007 0.00023 0.00000 0.02284 0.02248 0.99255 D17 -2.17152 -0.00006 0.00000 0.00998 0.00961 -2.16191 D18 -1.14319 0.00241 0.00000 0.03796 0.03846 -1.10473 D19 1.99840 0.00212 0.00000 0.02511 0.02559 2.02399 D20 3.14159 -0.00185 0.00000 -0.01034 -0.01046 3.13113 D21 0.00000 -0.00214 0.00000 -0.02320 -0.02333 -0.02333 D22 -0.04107 0.00236 0.00000 0.06509 0.06508 0.02401 D23 3.11860 0.00158 0.00000 0.04435 0.04434 -3.12024 D24 3.10053 0.00206 0.00000 0.05167 0.05168 -3.13097 D25 -0.02299 0.00127 0.00000 0.03094 0.03095 0.00795 D26 -0.04107 0.00236 0.00000 0.06509 0.06508 0.02401 D27 3.11860 0.00158 0.00000 0.04435 0.04434 -3.12024 D28 3.10053 0.00206 0.00000 0.05167 0.05168 -3.13097 D29 -0.02299 0.00127 0.00000 0.03094 0.03095 0.00795 Item Value Threshold Converged? Maximum Force 0.015633 0.000450 NO RMS Force 0.003850 0.000300 NO Maximum Displacement 0.367453 0.001800 NO RMS Displacement 0.129050 0.001200 NO Predicted change in Energy=-3.178095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508991 -0.577393 1.080038 2 1 0 -0.422405 -1.110909 2.024157 3 1 0 -1.519812 -0.181423 1.027236 4 6 0 0.508991 0.577393 1.080038 5 1 0 0.422405 1.110909 2.024157 6 1 0 1.519812 0.181423 1.027236 7 6 0 0.275867 1.536376 -0.058177 8 1 0 -0.708323 1.975093 -0.095198 9 6 0 -0.275867 -1.536376 -0.058177 10 1 0 0.708323 -1.975093 -0.095198 11 6 0 -1.169832 -1.867115 -0.963626 12 1 0 -2.159042 -1.447126 -0.970004 13 1 0 -0.946679 -2.573139 -1.740617 14 6 0 1.169832 1.867115 -0.963626 15 1 0 2.159042 1.447126 -0.970004 16 1 0 0.946679 2.573139 -1.740617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087887 0.000000 3 H 1.086894 1.749885 0.000000 4 C 1.539422 2.146910 2.166710 0.000000 5 H 2.146910 2.377010 2.536962 1.087887 0.000000 6 H 2.166710 2.536962 3.061203 1.086894 1.749885 7 C 2.525778 3.439740 2.711718 1.506495 2.130401 8 H 2.817108 3.754573 2.562993 2.194675 2.552846 9 C 1.506495 2.130401 2.135747 2.525778 3.439740 10 H 2.194675 2.552846 3.072734 2.817108 3.754573 11 C 2.505326 3.171332 2.632029 3.601476 4.508957 12 H 2.771601 3.477636 2.449405 3.926799 4.708759 13 H 3.482911 4.072654 3.702675 4.472239 5.442437 14 C 3.601476 4.508957 3.923547 2.505326 3.171332 15 H 3.926799 4.708759 4.491670 2.771601 3.477636 16 H 4.472239 5.442437 4.618679 3.482911 4.072654 6 7 8 9 10 6 H 0.000000 7 C 2.135747 0.000000 8 H 3.072734 1.078180 0.000000 9 C 2.711718 3.121893 3.538192 0.000000 10 H 2.562993 3.538192 4.196528 1.078180 0.000000 11 C 3.923547 3.807051 3.966071 1.314686 2.072026 12 H 4.491670 3.957461 3.818567 2.094217 3.043980 13 H 4.618679 4.605794 4.842585 2.086977 2.409169 14 C 2.632029 1.314686 2.072026 3.807051 3.966071 15 H 2.449405 2.094217 3.043980 3.957461 3.818567 16 H 3.702675 2.086977 2.409169 4.605794 4.842585 11 12 13 14 15 11 C 0.000000 12 H 1.074695 0.000000 13 H 1.073304 1.825261 0.000000 14 C 4.406643 4.697407 4.979878 0.000000 15 H 4.697407 5.198322 5.138276 1.074695 0.000000 16 H 4.979878 5.138276 5.483519 1.073304 1.825261 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 -0.276177 -0.718457 1.054169 2 1 0 -0.009296 -1.188469 1.998288 3 1 0 -1.361615 -0.699103 1.001367 4 6 0 0.276177 0.718457 1.054169 5 1 0 0.009296 1.188469 1.998288 6 1 0 1.361615 0.699103 1.001367 7 6 0 -0.276177 1.536320 -0.084045 8 1 0 -1.351530 1.605017 -0.121067 9 6 0 0.276177 -1.536320 -0.084045 10 1 0 1.351530 -1.605017 -0.121067 11 6 0 -0.446755 -2.157553 -0.989495 12 1 0 -1.520295 -2.108160 -0.995872 13 1 0 0.008200 -2.741747 -1.766486 14 6 0 0.446755 2.157553 -0.989495 15 1 0 1.520295 2.108160 -0.995872 16 1 0 -0.008200 2.741747 -1.766486 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8189250 2.1558697 1.7731264 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 218.6937333979 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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. SCF Done: E(RHF) = -231.691362360 A.U. after 11 cycles Convg = 0.2573D-08 -V/T = 2.0017 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 -0.003638857 -0.003513522 0.001226560 2 1 0.000069990 -0.000776318 -0.000969078 3 1 0.001378367 0.000175286 0.000339954 4 6 0.003638857 0.003513522 0.001226560 5 1 -0.000069990 0.000776318 -0.000969078 6 1 -0.001378367 -0.000175286 0.000339954 7 6 -0.000707447 0.001329451 0.000868978 8 1 0.000846862 -0.000253808 0.000056708 9 6 0.000707447 -0.001329451 0.000868978 10 1 -0.000846862 0.000253808 0.000056708 11 6 -0.000171450 -0.000548780 -0.001354087 12 1 0.000115732 -0.000298958 0.000478819 13 1 -0.000287069 0.000458002 -0.000647852 14 6 0.000171450 0.000548780 -0.001354087 15 1 -0.000115732 0.000298958 0.000478819 16 1 0.000287069 -0.000458002 -0.000647852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638857 RMS 0.001253318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005953140 RMS 0.000942381 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-03 DEPred=-3.18D-03 R= 9.21D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9368D-01 Trust test= 9.21D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00570 0.00570 0.01674 0.01686 Eigenvalues --- 0.03197 0.03202 0.03202 0.03469 0.04030 Eigenvalues --- 0.04090 0.05367 0.05393 0.09220 0.09284 Eigenvalues --- 0.12758 0.12907 0.15775 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21064 0.21949 Eigenvalues --- 0.22000 0.22043 0.29571 0.30872 0.31927 Eigenvalues --- 0.35086 0.35097 0.35220 0.35405 0.36341 Eigenvalues --- 0.36473 0.36783 0.36786 0.36986 0.37060 Eigenvalues --- 0.62984 0.63204 RFO step: Lambda=-6.48770232D-04 EMin= 2.47088071D-03 Quartic linear search produced a step of -0.02375. Iteration 1 RMS(Cart)= 0.07799457 RMS(Int)= 0.00211034 Iteration 2 RMS(Cart)= 0.00395349 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00001655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001655 ClnCor: largest displacement from symmetrization is 2.42D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 -0.00045 -0.00001 -0.00122 -0.00123 2.05458 R2 2.05393 -0.00123 -0.00002 -0.00334 -0.00335 2.05058 R3 2.90909 0.00595 0.00000 0.02015 0.02014 2.92923 R4 2.84686 0.00131 0.00037 0.00296 0.00333 2.85019 R5 2.05581 -0.00045 -0.00001 -0.00122 -0.00123 2.05458 R6 2.05393 -0.00123 -0.00002 -0.00334 -0.00335 2.05058 R7 2.84686 0.00131 0.00037 0.00296 0.00333 2.85019 R8 2.03747 -0.00088 -0.00005 -0.00220 -0.00224 2.03522 R9 2.48440 0.00138 0.00005 0.00197 0.00202 2.48641 R10 2.03747 -0.00088 -0.00005 -0.00220 -0.00224 2.03522 R11 2.48440 0.00138 0.00005 0.00197 0.00202 2.48641 R12 2.03088 -0.00023 -0.00012 -0.00021 -0.00034 2.03054 R13 2.02825 0.00011 0.00001 0.00025 0.00026 2.02851 R14 2.03088 -0.00023 -0.00012 -0.00021 -0.00034 2.03054 R15 2.02825 0.00011 0.00001 0.00025 0.00026 2.02851 A1 1.87009 0.00022 -0.00046 0.00362 0.00318 1.87327 A2 1.89152 0.00071 -0.00016 0.00873 0.00857 1.90009 A3 1.90836 -0.00076 -0.00083 -0.00078 -0.00161 1.90675 A4 1.91953 -0.00093 -0.00024 -0.00741 -0.00764 1.91189 A5 1.91678 0.00013 -0.00027 -0.00041 -0.00069 1.91609 A6 1.95539 0.00062 0.00181 -0.00329 -0.00148 1.95391 A7 1.89152 0.00071 -0.00016 0.00873 0.00857 1.90009 A8 1.91953 -0.00093 -0.00024 -0.00741 -0.00764 1.91189 A9 1.95539 0.00062 0.00181 -0.00329 -0.00148 1.95391 A10 1.87009 0.00022 -0.00046 0.00362 0.00318 1.87327 A11 1.90836 -0.00076 -0.00083 -0.00078 -0.00161 1.90675 A12 1.91678 0.00013 -0.00027 -0.00041 -0.00069 1.91609 A13 2.01111 0.00005 -0.00051 0.00192 0.00136 2.01247 A14 2.18373 0.00001 0.00083 -0.00248 -0.00170 2.18203 A15 2.08828 -0.00005 -0.00031 0.00076 0.00040 2.08867 A16 2.01111 0.00005 -0.00051 0.00192 0.00136 2.01247 A17 2.18373 0.00001 0.00083 -0.00248 -0.00170 2.18203 A18 2.08828 -0.00005 -0.00031 0.00076 0.00040 2.08867 A19 2.13137 -0.00071 0.00019 -0.00488 -0.00470 2.12667 A20 2.12080 0.00092 -0.00014 0.00595 0.00581 2.12660 A21 2.03102 -0.00020 -0.00005 -0.00108 -0.00113 2.02989 A22 2.13137 -0.00071 0.00019 -0.00488 -0.00470 2.12667 A23 2.12080 0.00092 -0.00014 0.00595 0.00581 2.12660 A24 2.03102 -0.00020 -0.00005 -0.00108 -0.00113 2.02989 D1 -0.83317 -0.00050 0.00206 -0.11751 -0.11544 -0.94860 D2 1.20593 -0.00035 0.00129 -0.11226 -0.11098 1.09495 D3 -2.94025 -0.00041 0.00206 -0.12031 -0.11824 -3.05848 D4 1.20593 -0.00035 0.00129 -0.11226 -0.11098 1.09495 D5 -3.03816 -0.00019 0.00052 -0.10701 -0.10651 3.13851 D6 -0.90115 -0.00026 0.00129 -0.11506 -0.11377 -1.01493 D7 -2.94025 -0.00041 0.00206 -0.12031 -0.11824 -3.05848 D8 -0.90115 -0.00026 0.00129 -0.11506 -0.11377 -1.01493 D9 1.23586 -0.00032 0.00206 -0.12310 -0.12103 1.11483 D10 -1.10473 -0.00043 -0.00091 -0.00331 -0.00424 -1.10897 D11 2.02399 -0.00008 -0.00061 0.01518 0.01456 2.03855 D12 3.13113 -0.00032 0.00025 -0.00700 -0.00675 3.12438 D13 -0.02333 0.00003 0.00055 0.01150 0.01206 -0.01128 D14 0.99255 0.00035 -0.00053 0.00501 0.00448 0.99704 D15 -2.16191 0.00070 -0.00023 0.02351 0.02329 -2.13862 D16 0.99255 0.00035 -0.00053 0.00501 0.00448 0.99704 D17 -2.16191 0.00070 -0.00023 0.02351 0.02329 -2.13862 D18 -1.10473 -0.00043 -0.00091 -0.00331 -0.00424 -1.10897 D19 2.02399 -0.00008 -0.00061 0.01518 0.01456 2.03855 D20 3.13113 -0.00032 0.00025 -0.00700 -0.00675 3.12438 D21 -0.02333 0.00003 0.00055 0.01150 0.01206 -0.01128 D22 0.02401 -0.00058 -0.00155 -0.01685 -0.01839 0.00562 D23 -3.12024 -0.00073 -0.00105 -0.02275 -0.02380 3.13914 D24 -3.13097 -0.00022 -0.00123 0.00241 0.00118 -3.12980 D25 0.00795 -0.00036 -0.00074 -0.00349 -0.00423 0.00372 D26 0.02401 -0.00058 -0.00155 -0.01685 -0.01839 0.00562 D27 -3.12024 -0.00073 -0.00105 -0.02275 -0.02380 3.13914 D28 -3.13097 -0.00022 -0.00123 0.00241 0.00118 -3.12980 D29 0.00795 -0.00036 -0.00074 -0.00349 -0.00423 0.00372 Item Value Threshold Converged? Maximum Force 0.005953 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.201092 0.001800 NO RMS Displacement 0.077620 0.001200 NO Predicted change in Energy=-3.582315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488142 -0.602000 1.108069 2 1 0 -0.344606 -1.171029 2.023319 3 1 0 -1.511055 -0.239880 1.109646 4 6 0 0.488142 0.602000 1.108069 5 1 0 0.344606 1.171029 2.023319 6 1 0 1.511055 0.239880 1.109646 7 6 0 0.268447 1.506009 -0.079088 8 1 0 -0.727522 1.904092 -0.176517 9 6 0 -0.268447 -1.506009 -0.079088 10 1 0 0.727522 -1.904092 -0.176517 11 6 0 -1.184784 -1.818348 -0.970142 12 1 0 -2.186078 -1.432711 -0.912867 13 1 0 -0.971426 -2.466726 -1.798611 14 6 0 1.184784 1.818348 -0.970142 15 1 0 2.186078 1.432711 -0.912867 16 1 0 0.971426 2.466726 -1.798611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087235 0.000000 3 H 1.085119 1.749984 0.000000 4 C 1.550080 2.162126 2.169229 0.000000 5 H 2.162126 2.441363 2.503785 1.087235 0.000000 6 H 2.169229 2.503785 3.059954 1.085119 1.749984 7 C 2.534851 3.458683 2.761855 1.508257 2.130288 8 H 2.826298 3.800299 2.620067 2.196234 2.554627 9 C 1.508257 2.130288 2.135473 2.534851 3.458683 10 H 2.196234 2.554627 3.071652 2.826298 3.800299 11 C 2.506745 3.175804 2.631260 3.602183 4.498468 12 H 2.767173 3.475728 2.443165 3.921184 4.669584 13 H 3.487055 4.083979 3.702432 4.471712 5.438047 14 C 3.602183 4.498468 3.978613 2.506745 3.175804 15 H 3.921184 4.669584 4.533973 2.767173 3.475728 16 H 4.471712 5.438047 4.684697 3.487055 4.083979 6 7 8 9 10 6 H 0.000000 7 C 2.135473 0.000000 8 H 3.071652 1.076994 0.000000 9 C 2.761855 3.059495 3.442242 0.000000 10 H 2.620067 3.442242 4.076691 1.076994 0.000000 11 C 3.978613 3.735935 3.833469 1.315753 2.072223 12 H 4.533973 3.918668 3.715353 2.092336 3.041953 13 H 4.684697 4.502962 4.668482 2.091391 2.415403 14 C 2.631260 1.315753 2.072223 3.735935 3.833469 15 H 2.443165 2.092336 3.041953 3.918668 3.715353 16 H 3.702432 2.091391 2.415403 4.502962 4.668482 11 12 13 14 15 11 C 0.000000 12 H 1.074517 0.000000 13 H 1.073442 1.824585 0.000000 14 C 4.340554 4.683522 4.868004 0.000000 15 H 4.683522 5.227465 5.095094 1.074517 0.000000 16 H 4.868004 5.095094 5.302228 1.073442 1.824585 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 -0.256083 -0.731511 1.082068 2 1 0 0.071241 -1.218601 1.997319 3 1 0 -1.341191 -0.736231 1.083645 4 6 0 0.256083 0.731511 1.082068 5 1 0 -0.071241 1.218601 1.997319 6 1 0 1.341191 0.736231 1.083645 7 6 0 -0.256083 1.508161 -0.105088 8 1 0 -1.327979 1.546391 -0.202518 9 6 0 0.256083 -1.508161 -0.105088 10 1 0 1.327979 -1.546391 -0.202518 11 6 0 -0.500874 -2.111688 -0.996142 12 1 0 -1.573579 -2.086971 -0.938867 13 1 0 -0.081029 -2.649875 -1.824612 14 6 0 0.500874 2.111688 -0.996142 15 1 0 1.573579 2.086971 -0.938867 16 1 0 0.081029 2.649875 -1.824612 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6712283 2.2199297 1.7994024 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 218.9783038376 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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. SCF Done: E(RHF) = -231.691639655 A.U. after 10 cycles Convg = 0.8399D-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 -0.001510001 -0.000327303 -0.000028531 2 1 0.000572963 0.000626898 -0.000029085 3 1 0.000061473 0.000202183 0.000123076 4 6 0.001510001 0.000327303 -0.000028531 5 1 -0.000572963 -0.000626898 -0.000029085 6 1 -0.000061473 -0.000202183 0.000123076 7 6 -0.000492978 0.000004145 -0.000500056 8 1 0.000136449 0.000161865 0.000133028 9 6 0.000492978 -0.000004145 -0.000500056 10 1 -0.000136449 -0.000161865 0.000133028 11 6 0.000183964 0.000212922 0.000019833 12 1 -0.000124814 -0.000180700 0.000117829 13 1 -0.000035117 -0.000007507 0.000163906 14 6 -0.000183964 -0.000212922 0.000019833 15 1 0.000124814 0.000180700 0.000117829 16 1 0.000035117 0.000007507 0.000163906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510001 RMS 0.000402877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000833383 RMS 0.000244275 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-04 DEPred=-3.58D-04 R= 7.74D-01 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 8.4853D-01 1.0500D+00 Trust test= 7.74D-01 RLast= 3.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00286 0.00570 0.00582 0.01673 0.01759 Eigenvalues --- 0.03202 0.03202 0.03244 0.03420 0.04110 Eigenvalues --- 0.04367 0.05288 0.05392 0.09205 0.09253 Eigenvalues --- 0.12743 0.13299 0.15682 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.20452 0.21954 Eigenvalues --- 0.22000 0.22202 0.29189 0.30872 0.31530 Eigenvalues --- 0.35063 0.35086 0.35220 0.35301 0.36341 Eigenvalues --- 0.36371 0.36783 0.36800 0.36986 0.37051 Eigenvalues --- 0.62984 0.63262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.35301350D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88561 0.11439 Iteration 1 RMS(Cart)= 0.01454830 RMS(Int)= 0.00004565 Iteration 2 RMS(Cart)= 0.00007996 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 ClnCor: largest displacement from symmetrization is 5.60D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05458 -0.00028 0.00014 -0.00090 -0.00075 2.05382 R2 2.05058 0.00001 0.00038 -0.00054 -0.00016 2.05042 R3 2.92923 0.00003 -0.00230 0.00348 0.00117 2.93040 R4 2.85019 0.00019 -0.00038 0.00111 0.00073 2.85092 R5 2.05458 -0.00028 0.00014 -0.00090 -0.00075 2.05382 R6 2.05058 0.00001 0.00038 -0.00054 -0.00016 2.05042 R7 2.85019 0.00019 -0.00038 0.00111 0.00073 2.85092 R8 2.03522 -0.00008 0.00026 -0.00057 -0.00031 2.03491 R9 2.48641 -0.00023 -0.00023 0.00002 -0.00021 2.48621 R10 2.03522 -0.00008 0.00026 -0.00057 -0.00031 2.03491 R11 2.48641 -0.00023 -0.00023 0.00002 -0.00021 2.48621 R12 2.03054 0.00006 0.00004 0.00008 0.00012 2.03066 R13 2.02851 -0.00013 -0.00003 -0.00026 -0.00029 2.02822 R14 2.03054 0.00006 0.00004 0.00008 0.00012 2.03066 R15 2.02851 -0.00013 -0.00003 -0.00026 -0.00029 2.02822 A1 1.87327 0.00022 -0.00036 0.00213 0.00176 1.87504 A2 1.90009 -0.00083 -0.00098 -0.00690 -0.00789 1.89220 A3 1.90675 0.00021 0.00018 -0.00015 0.00002 1.90677 A4 1.91189 -0.00005 0.00087 -0.00014 0.00072 1.91261 A5 1.91609 0.00011 0.00008 0.00409 0.00417 1.92026 A6 1.95391 0.00034 0.00017 0.00093 0.00110 1.95501 A7 1.90009 -0.00083 -0.00098 -0.00690 -0.00789 1.89220 A8 1.91189 -0.00005 0.00087 -0.00014 0.00072 1.91261 A9 1.95391 0.00034 0.00017 0.00093 0.00110 1.95501 A10 1.87327 0.00022 -0.00036 0.00213 0.00176 1.87504 A11 1.90675 0.00021 0.00018 -0.00015 0.00002 1.90677 A12 1.91609 0.00011 0.00008 0.00409 0.00417 1.92026 A13 2.01247 0.00010 -0.00016 0.00063 0.00047 2.01294 A14 2.18203 -0.00019 0.00019 -0.00101 -0.00082 2.18121 A15 2.08867 0.00009 -0.00005 0.00041 0.00036 2.08903 A16 2.01247 0.00010 -0.00016 0.00063 0.00047 2.01294 A17 2.18203 -0.00019 0.00019 -0.00101 -0.00082 2.18121 A18 2.08867 0.00009 -0.00005 0.00041 0.00036 2.08903 A19 2.12667 0.00005 0.00054 -0.00053 0.00000 2.12667 A20 2.12660 -0.00004 -0.00066 0.00076 0.00009 2.12669 A21 2.02989 0.00000 0.00013 -0.00019 -0.00006 2.02982 A22 2.12667 0.00005 0.00054 -0.00053 0.00000 2.12667 A23 2.12660 -0.00004 -0.00066 0.00076 0.00009 2.12669 A24 2.02989 0.00000 0.00013 -0.00019 -0.00006 2.02982 D1 -0.94860 0.00014 0.01320 -0.01373 -0.00052 -0.94913 D2 1.09495 -0.00010 0.01269 -0.01520 -0.00251 1.09245 D3 -3.05848 0.00022 0.01352 -0.00948 0.00404 -3.05444 D4 1.09495 -0.00010 0.01269 -0.01520 -0.00251 1.09245 D5 3.13851 -0.00035 0.01218 -0.01668 -0.00449 3.13402 D6 -1.01493 -0.00002 0.01301 -0.01095 0.00206 -1.01287 D7 -3.05848 0.00022 0.01352 -0.00948 0.00404 -3.05444 D8 -1.01493 -0.00002 0.01301 -0.01095 0.00206 -1.01287 D9 1.11483 0.00031 0.01384 -0.00523 0.00861 1.12343 D10 -1.10897 0.00042 0.00048 0.00140 0.00189 -1.10709 D11 2.03855 0.00024 -0.00167 -0.00466 -0.00632 2.03223 D12 3.12438 -0.00003 0.00077 -0.00347 -0.00269 3.12169 D13 -0.01128 -0.00021 -0.00138 -0.00952 -0.01090 -0.02218 D14 0.99704 -0.00027 -0.00051 -0.00677 -0.00729 0.98975 D15 -2.13862 -0.00044 -0.00266 -0.01283 -0.01550 -2.15412 D16 0.99704 -0.00027 -0.00051 -0.00677 -0.00729 0.98975 D17 -2.13862 -0.00044 -0.00266 -0.01283 -0.01550 -2.15412 D18 -1.10897 0.00042 0.00048 0.00140 0.00189 -1.10709 D19 2.03855 0.00024 -0.00167 -0.00466 -0.00632 2.03223 D20 3.12438 -0.00003 0.00077 -0.00347 -0.00269 3.12169 D21 -0.01128 -0.00021 -0.00138 -0.00952 -0.01090 -0.02218 D22 0.00562 -0.00012 0.00210 -0.00393 -0.00183 0.00379 D23 3.13914 0.00018 0.00272 0.00328 0.00600 -3.13804 D24 -3.12980 -0.00030 -0.00013 -0.01024 -0.01037 -3.14017 D25 0.00372 0.00000 0.00048 -0.00302 -0.00254 0.00119 D26 0.00562 -0.00012 0.00210 -0.00393 -0.00183 0.00379 D27 3.13914 0.00018 0.00272 0.00328 0.00600 -3.13804 D28 -3.12980 -0.00030 -0.00013 -0.01024 -0.01037 -3.14017 D29 0.00372 0.00000 0.00048 -0.00302 -0.00254 0.00119 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.041995 0.001800 NO RMS Displacement 0.014538 0.001200 NO Predicted change in Energy=-2.653629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490984 -0.600085 1.100858 2 1 0 -0.343709 -1.164191 2.018086 3 1 0 -1.512476 -0.234237 1.104729 4 6 0 0.490984 0.600085 1.100858 5 1 0 0.343709 1.164191 2.018086 6 1 0 1.512476 0.234237 1.104729 7 6 0 0.272493 1.509494 -0.082880 8 1 0 -0.723321 1.907462 -0.180550 9 6 0 -0.272493 -1.509494 -0.082880 10 1 0 0.723321 -1.907462 -0.180550 11 6 0 -1.193010 -1.832850 -0.965495 12 1 0 -2.196944 -1.454934 -0.902145 13 1 0 -0.982776 -2.488538 -1.788794 14 6 0 1.193010 1.832850 -0.965495 15 1 0 2.196944 1.454934 -0.902145 16 1 0 0.982776 2.488538 -1.788794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086836 0.000000 3 H 1.085037 1.750729 0.000000 4 C 1.550700 2.156546 2.170245 0.000000 5 H 2.156546 2.427737 2.497048 1.086836 0.000000 6 H 2.170245 2.497048 3.061013 1.085037 1.750729 7 C 2.536623 3.455771 2.763535 1.508641 2.130344 8 H 2.825559 3.796467 2.619462 2.196766 2.554409 9 C 1.508641 2.130344 2.138750 2.536623 3.455771 10 H 2.196766 2.554409 3.074152 2.825559 3.796467 11 C 2.506465 3.173353 2.635043 3.608992 4.499502 12 H 2.766421 3.470844 2.446659 3.931931 4.673594 13 H 3.486862 4.081009 3.706067 4.479024 5.440067 14 C 3.608992 4.499502 3.984762 2.506465 3.173353 15 H 3.931931 4.673594 4.543197 2.766421 3.470844 16 H 4.479024 5.440067 4.691723 3.486862 4.081009 6 7 8 9 10 6 H 0.000000 7 C 2.138750 0.000000 8 H 3.074152 1.076831 0.000000 9 C 2.763535 3.067783 3.447952 0.000000 10 H 2.619462 3.447952 4.080002 1.076831 0.000000 11 C 3.984762 3.754727 3.850543 1.315644 2.072204 12 H 4.543197 3.944255 3.741386 2.092291 3.041945 13 H 4.691723 4.524390 4.688132 2.091213 2.415546 14 C 2.635043 1.315644 2.072204 3.754727 3.850543 15 H 2.446659 2.092291 3.041945 3.944255 3.741386 16 H 3.706067 2.091213 2.415546 4.524390 4.688132 11 12 13 14 15 11 C 0.000000 12 H 1.074578 0.000000 13 H 1.073287 1.824469 0.000000 14 C 4.373837 4.722851 4.907776 0.000000 15 H 4.722851 5.270065 5.142736 1.074578 0.000000 16 H 4.907776 5.142736 5.351139 1.073287 1.824469 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 -0.257465 -0.731355 1.076240 2 1 0 0.072990 -1.211672 1.993468 3 1 0 -1.342489 -0.734965 1.080110 4 6 0 0.257465 0.731355 1.076240 5 1 0 -0.072990 1.211672 1.993468 6 1 0 1.342489 0.734965 1.080110 7 6 0 -0.257465 1.512129 -0.107498 8 1 0 -1.329275 1.547460 -0.205169 9 6 0 0.257465 -1.512129 -0.107498 10 1 0 1.329275 -1.547460 -0.205169 11 6 0 -0.498068 -2.129446 -0.990113 12 1 0 -1.570690 -2.115734 -0.926763 13 1 0 -0.077246 -2.674454 -1.813412 14 6 0 0.498068 2.129446 -0.990113 15 1 0 1.570690 2.115734 -0.926763 16 1 0 0.077246 2.674454 -1.813412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7199965 2.1955509 1.7880095 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 218.7792710908 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (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. SCF Done: E(RHF) = -231.691664286 A.U. after 9 cycles Convg = 0.6193D-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 0.000022995 -0.000266913 -0.000134080 2 1 0.000044227 -0.000001554 0.000101994 3 1 0.000099614 0.000024610 -0.000122162 4 6 -0.000022995 0.000266913 -0.000134080 5 1 -0.000044227 0.000001554 0.000101994 6 1 -0.000099614 -0.000024610 -0.000122162 7 6 0.000170265 0.000026983 0.000143482 8 1 -0.000053421 -0.000154860 -0.000030344 9 6 -0.000170265 -0.000026983 0.000143482 10 1 0.000053421 0.000154860 -0.000030344 11 6 -0.000091084 -0.000149023 0.000151588 12 1 0.000022884 0.000097877 -0.000089635 13 1 0.000024758 0.000038602 -0.000020844 14 6 0.000091084 0.000149023 0.000151588 15 1 -0.000022884 -0.000097877 -0.000089635 16 1 -0.000024758 -0.000038602 -0.000020844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266913 RMS 0.000107970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213766 RMS 0.000072037 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.46D-05 DEPred=-2.65D-05 R= 9.28D-01 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.4270D+00 1.1833D-01 Trust test= 9.28D-01 RLast= 3.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00288 0.00546 0.00570 0.01673 0.01839 Eigenvalues --- 0.03202 0.03202 0.03308 0.03578 0.04107 Eigenvalues --- 0.04881 0.05292 0.05410 0.08802 0.09197 Eigenvalues --- 0.12747 0.12893 0.15767 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16066 0.21045 0.21907 Eigenvalues --- 0.21961 0.22000 0.28887 0.30872 0.31898 Eigenvalues --- 0.35086 0.35104 0.35220 0.35478 0.36341 Eigenvalues --- 0.36346 0.36783 0.36801 0.36986 0.37045 Eigenvalues --- 0.62984 0.63241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.04763096D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91181 0.07317 0.01501 Iteration 1 RMS(Cart)= 0.00265278 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 4.59D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05382 0.00009 0.00009 0.00009 0.00017 2.05400 R2 2.05042 -0.00009 0.00006 -0.00031 -0.00024 2.05018 R3 2.93040 0.00010 -0.00041 0.00086 0.00046 2.93085 R4 2.85092 -0.00021 -0.00011 -0.00046 -0.00057 2.85035 R5 2.05382 0.00009 0.00009 0.00009 0.00017 2.05400 R6 2.05042 -0.00009 0.00006 -0.00031 -0.00024 2.05018 R7 2.85092 -0.00021 -0.00011 -0.00046 -0.00057 2.85035 R8 2.03491 -0.00001 0.00006 -0.00010 -0.00004 2.03487 R9 2.48621 0.00001 -0.00001 0.00001 -0.00001 2.48620 R10 2.03491 -0.00001 0.00006 -0.00010 -0.00004 2.03487 R11 2.48621 0.00001 -0.00001 0.00001 -0.00001 2.48620 R12 2.03066 0.00001 -0.00001 0.00004 0.00003 2.03069 R13 2.02822 0.00000 0.00002 -0.00005 -0.00003 2.02819 R14 2.03066 0.00001 -0.00001 0.00004 0.00003 2.03069 R15 2.02822 0.00000 0.00002 -0.00005 -0.00003 2.02819 A1 1.87504 0.00007 -0.00020 0.00096 0.00075 1.87579 A2 1.89220 -0.00009 0.00057 -0.00156 -0.00100 1.89121 A3 1.90677 0.00001 0.00002 0.00056 0.00058 1.90735 A4 1.91261 -0.00006 0.00005 -0.00058 -0.00053 1.91208 A5 1.92026 -0.00009 -0.00036 -0.00006 -0.00042 1.91984 A6 1.95501 0.00016 -0.00007 0.00069 0.00062 1.95563 A7 1.89220 -0.00009 0.00057 -0.00156 -0.00100 1.89121 A8 1.91261 -0.00006 0.00005 -0.00058 -0.00053 1.91208 A9 1.95501 0.00016 -0.00007 0.00069 0.00062 1.95563 A10 1.87504 0.00007 -0.00020 0.00096 0.00075 1.87579 A11 1.90677 0.00001 0.00002 0.00056 0.00058 1.90735 A12 1.92026 -0.00009 -0.00036 -0.00006 -0.00042 1.91984 A13 2.01294 -0.00008 -0.00006 -0.00030 -0.00037 2.01257 A14 2.18121 0.00002 0.00010 -0.00012 -0.00002 2.18119 A15 2.08903 0.00006 -0.00004 0.00042 0.00039 2.08942 A16 2.01294 -0.00008 -0.00006 -0.00030 -0.00037 2.01257 A17 2.18121 0.00002 0.00010 -0.00012 -0.00002 2.18119 A18 2.08903 0.00006 -0.00004 0.00042 0.00039 2.08942 A19 2.12667 0.00003 0.00007 0.00011 0.00018 2.12685 A20 2.12669 -0.00003 -0.00009 -0.00006 -0.00015 2.12654 A21 2.02982 0.00000 0.00002 -0.00005 -0.00003 2.02979 A22 2.12667 0.00003 0.00007 0.00011 0.00018 2.12685 A23 2.12669 -0.00003 -0.00009 -0.00006 -0.00015 2.12654 A24 2.02982 0.00000 0.00002 -0.00005 -0.00003 2.02979 D1 -0.94913 0.00004 0.00178 -0.00033 0.00144 -0.94768 D2 1.09245 0.00004 0.00189 -0.00040 0.00149 1.09393 D3 -3.05444 -0.00001 0.00142 -0.00042 0.00100 -3.05344 D4 1.09245 0.00004 0.00189 -0.00040 0.00149 1.09393 D5 3.13402 0.00003 0.00199 -0.00046 0.00153 3.13555 D6 -1.01287 -0.00001 0.00153 -0.00049 0.00104 -1.01182 D7 -3.05444 -0.00001 0.00142 -0.00042 0.00100 -3.05344 D8 -1.01287 -0.00001 0.00153 -0.00049 0.00104 -1.01182 D9 1.12343 -0.00006 0.00106 -0.00051 0.00055 1.12398 D10 -1.10709 -0.00003 -0.00010 -0.00453 -0.00464 -1.11172 D11 2.03223 0.00002 0.00034 -0.00267 -0.00233 2.02990 D12 3.12169 -0.00007 0.00034 -0.00599 -0.00565 3.11603 D13 -0.02218 -0.00002 0.00078 -0.00413 -0.00335 -0.02553 D14 0.98975 -0.00004 0.00058 -0.00568 -0.00510 0.98465 D15 -2.15412 0.00001 0.00102 -0.00382 -0.00280 -2.15692 D16 0.98975 -0.00004 0.00058 -0.00568 -0.00510 0.98465 D17 -2.15412 0.00001 0.00102 -0.00382 -0.00280 -2.15692 D18 -1.10709 -0.00003 -0.00010 -0.00453 -0.00464 -1.11172 D19 2.03223 0.00002 0.00034 -0.00267 -0.00233 2.02990 D20 3.12169 -0.00007 0.00034 -0.00599 -0.00565 3.11603 D21 -0.02218 -0.00002 0.00078 -0.00413 -0.00335 -0.02553 D22 0.00379 0.00009 0.00044 0.00113 0.00157 0.00536 D23 -3.13804 -0.00007 -0.00017 -0.00207 -0.00224 -3.14028 D24 -3.14017 0.00014 0.00090 0.00307 0.00397 -3.13620 D25 0.00119 -0.00001 0.00029 -0.00013 0.00015 0.00134 D26 0.00379 0.00009 0.00044 0.00113 0.00157 0.00536 D27 -3.13804 -0.00007 -0.00017 -0.00207 -0.00224 -3.14028 D28 -3.14017 0.00014 0.00090 0.00307 0.00397 -3.13620 D29 0.00119 -0.00001 0.00029 -0.00013 0.00015 0.00134 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006393 0.001800 NO RMS Displacement 0.002653 0.001200 NO Predicted change in Energy=-2.243709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491230 -0.600039 1.099989 2 1 0 -0.343844 -1.163119 2.017938 3 1 0 -1.512305 -0.233402 1.103077 4 6 0 0.491230 0.600039 1.099989 5 1 0 0.343844 1.163119 2.017938 6 1 0 1.512305 0.233402 1.103077 7 6 0 0.273479 1.510084 -0.083011 8 1 0 -0.723451 1.904602 -0.183016 9 6 0 -0.273479 -1.510084 -0.083011 10 1 0 0.723451 -1.904602 -0.183016 11 6 0 -1.195086 -1.835752 -0.963631 12 1 0 -2.199188 -1.458317 -0.899785 13 1 0 -0.984639 -2.490309 -1.787752 14 6 0 1.195086 1.835752 -0.963631 15 1 0 2.199188 1.458317 -0.899785 16 1 0 0.984639 2.490309 -1.787752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086928 0.000000 3 H 1.084908 1.751184 0.000000 4 C 1.550941 2.156086 2.169974 0.000000 5 H 2.156086 2.425757 2.496503 1.086928 0.000000 6 H 2.169974 2.496503 3.060420 1.084908 1.751184 7 C 2.537102 3.455588 2.763253 1.508338 2.130568 8 H 2.823695 3.794629 2.616751 2.196232 2.555995 9 C 1.508338 2.130568 2.138086 2.537102 3.455588 10 H 2.196232 2.555995 3.073361 2.823695 3.794629 11 C 2.506177 3.172822 2.634280 3.610438 4.500142 12 H 2.766379 3.470238 2.446156 3.933736 4.674617 13 H 3.486491 4.081094 3.705260 4.479675 5.440191 14 C 3.610438 4.500142 3.985303 2.506177 3.172822 15 H 3.933736 4.674617 4.544067 2.766379 3.470238 16 H 4.479675 5.440191 4.691505 3.486491 4.081094 6 7 8 9 10 6 H 0.000000 7 C 2.138086 0.000000 8 H 3.073361 1.076807 0.000000 9 C 2.763253 3.069296 3.445658 0.000000 10 H 2.616751 3.445658 4.074747 1.076807 0.000000 11 C 3.985303 3.758562 3.849941 1.315641 2.072411 12 H 4.544067 3.948747 3.741762 2.092405 3.042162 13 H 4.691505 4.526825 4.686005 2.091108 2.415741 14 C 2.634280 1.315641 2.072411 3.758562 3.849941 15 H 2.446156 2.092405 3.042162 3.948747 3.741762 16 H 3.705260 2.091108 2.415741 4.526825 4.686005 11 12 13 14 15 11 C 0.000000 12 H 1.074595 0.000000 13 H 1.073271 1.824452 0.000000 14 C 4.380966 4.730334 4.913775 0.000000 15 H 4.730334 5.277544 5.149455 1.074595 0.000000 16 H 4.913775 5.149455 5.355802 1.073271 1.824452 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 -0.257395 -0.731507 1.075182 2 1 0 0.073023 -1.210678 1.993132 3 1 0 -1.342294 -0.734703 1.078271 4 6 0 0.257395 0.731507 1.075182 5 1 0 -0.073023 1.210678 1.993132 6 1 0 1.342294 0.734703 1.078271 7 6 0 -0.257395 1.512908 -0.107817 8 1 0 -1.329093 1.544151 -0.207822 9 6 0 0.257395 -1.512908 -0.107817 10 1 0 1.329093 -1.544151 -0.207822 11 6 0 -0.498109 -2.133097 -0.988437 12 1 0 -1.570730 -2.120359 -0.924591 13 1 0 -0.077235 -2.676787 -1.812558 14 6 0 0.498109 2.133097 -0.988437 15 1 0 1.570730 2.120359 -0.924591 16 1 0 0.077235 2.676787 -1.812558 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7308341 2.1910648 1.7859395 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 218.7562285770 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.691666390 A.U. after 9 cycles Convg = 0.2512D-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 0.000084804 -0.000071405 -0.000006431 2 1 -0.000048447 -0.000024197 0.000017944 3 1 -0.000009187 0.000004217 -0.000007956 4 6 -0.000084804 0.000071405 -0.000006431 5 1 0.000048447 0.000024197 0.000017944 6 1 0.000009187 -0.000004217 -0.000007956 7 6 0.000030536 -0.000097254 0.000017918 8 1 -0.000011944 0.000008708 -0.000013091 9 6 -0.000030536 0.000097254 0.000017918 10 1 0.000011944 -0.000008708 -0.000013091 11 6 0.000005749 0.000048405 -0.000036630 12 1 0.000001276 -0.000020932 0.000012103 13 1 -0.000006362 -0.000042755 0.000016144 14 6 -0.000005749 -0.000048405 -0.000036630 15 1 -0.000001276 0.000020932 0.000012103 16 1 0.000006362 0.000042755 0.000016144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097254 RMS 0.000037242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046713 RMS 0.000020849 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.10D-06 DEPred=-2.24D-06 R= 9.37D-01 SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.4270D+00 4.9752D-02 Trust test= 9.37D-01 RLast= 1.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00282 0.00430 0.00570 0.01674 0.01904 Eigenvalues --- 0.03202 0.03202 0.03403 0.04106 0.04239 Eigenvalues --- 0.04777 0.05407 0.05412 0.09165 0.09199 Eigenvalues --- 0.12749 0.13090 0.15764 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16183 0.21062 0.21963 Eigenvalues --- 0.22000 0.22784 0.28608 0.30872 0.31491 Eigenvalues --- 0.35086 0.35151 0.35220 0.35384 0.36341 Eigenvalues --- 0.36397 0.36783 0.36812 0.36986 0.37048 Eigenvalues --- 0.62984 0.63243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.13517193D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94937 0.05253 -0.00057 -0.00132 Iteration 1 RMS(Cart)= 0.00249245 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.85D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05400 0.00002 -0.00001 0.00009 0.00007 2.05407 R2 2.05018 0.00001 0.00001 -0.00003 -0.00002 2.05016 R3 2.93085 0.00001 0.00001 0.00015 0.00016 2.93101 R4 2.85035 -0.00004 0.00003 -0.00025 -0.00021 2.85013 R5 2.05400 0.00002 -0.00001 0.00009 0.00007 2.05407 R6 2.05018 0.00001 0.00001 -0.00003 -0.00002 2.05016 R7 2.85035 -0.00004 0.00003 -0.00025 -0.00021 2.85013 R8 2.03487 0.00002 0.00000 0.00003 0.00002 2.03489 R9 2.48620 0.00001 0.00000 0.00001 0.00001 2.48621 R10 2.03487 0.00002 0.00000 0.00003 0.00002 2.03489 R11 2.48620 0.00001 0.00000 0.00001 0.00001 2.48621 R12 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R13 2.02819 0.00001 0.00000 0.00002 0.00002 2.02821 R14 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R15 2.02819 0.00001 0.00000 0.00002 0.00002 2.02821 A1 1.87579 -0.00002 -0.00003 0.00003 0.00000 1.87579 A2 1.89121 0.00004 0.00005 0.00016 0.00021 1.89141 A3 1.90735 0.00001 -0.00003 0.00036 0.00033 1.90768 A4 1.91208 0.00001 0.00002 -0.00024 -0.00023 1.91185 A5 1.91984 0.00000 0.00003 -0.00033 -0.00030 1.91954 A6 1.95563 -0.00004 -0.00003 0.00003 0.00000 1.95563 A7 1.89121 0.00004 0.00005 0.00016 0.00021 1.89141 A8 1.91208 0.00001 0.00002 -0.00024 -0.00023 1.91185 A9 1.95563 -0.00004 -0.00003 0.00003 0.00000 1.95563 A10 1.87579 -0.00002 -0.00003 0.00003 0.00000 1.87579 A11 1.90735 0.00001 -0.00003 0.00036 0.00033 1.90768 A12 1.91984 0.00000 0.00003 -0.00033 -0.00030 1.91954 A13 2.01257 0.00000 0.00002 -0.00005 -0.00003 2.01255 A14 2.18119 0.00002 0.00000 0.00007 0.00007 2.18126 A15 2.08942 -0.00002 -0.00002 -0.00002 -0.00004 2.08938 A16 2.01257 0.00000 0.00002 -0.00005 -0.00003 2.01255 A17 2.18119 0.00002 0.00000 0.00007 0.00007 2.18126 A18 2.08942 -0.00002 -0.00002 -0.00002 -0.00004 2.08938 A19 2.12685 0.00000 -0.00002 0.00005 0.00004 2.12689 A20 2.12654 0.00000 0.00002 -0.00005 -0.00004 2.12650 A21 2.02979 0.00000 0.00000 0.00000 0.00000 2.02979 A22 2.12685 0.00000 -0.00002 0.00005 0.00004 2.12689 A23 2.12654 0.00000 0.00002 -0.00005 -0.00004 2.12650 A24 2.02979 0.00000 0.00000 0.00000 0.00000 2.02979 D1 -0.94768 0.00000 -0.00023 -0.00080 -0.00103 -0.94871 D2 1.09393 0.00001 -0.00023 -0.00081 -0.00104 1.09290 D3 -3.05344 -0.00001 -0.00020 -0.00138 -0.00158 -3.05502 D4 1.09393 0.00001 -0.00023 -0.00081 -0.00104 1.09290 D5 3.13555 0.00002 -0.00023 -0.00081 -0.00104 3.13451 D6 -1.01182 -0.00001 -0.00020 -0.00138 -0.00158 -1.01341 D7 -3.05344 -0.00001 -0.00020 -0.00138 -0.00158 -3.05502 D8 -1.01182 -0.00001 -0.00020 -0.00138 -0.00158 -1.01341 D9 1.12398 -0.00003 -0.00017 -0.00195 -0.00212 1.12186 D10 -1.11172 -0.00002 0.00023 -0.00252 -0.00228 -1.11401 D11 2.02990 -0.00004 0.00013 -0.00302 -0.00289 2.02701 D12 3.11603 0.00000 0.00027 -0.00257 -0.00230 3.11373 D13 -0.02553 -0.00002 0.00016 -0.00308 -0.00291 -0.02844 D14 0.98465 0.00002 0.00025 -0.00205 -0.00180 0.98284 D15 -2.15692 0.00000 0.00014 -0.00255 -0.00241 -2.15933 D16 0.98465 0.00002 0.00025 -0.00205 -0.00180 0.98284 D17 -2.15692 0.00000 0.00014 -0.00255 -0.00241 -2.15933 D18 -1.11172 -0.00002 0.00023 -0.00252 -0.00228 -1.11401 D19 2.02990 -0.00004 0.00013 -0.00302 -0.00289 2.02701 D20 3.11603 0.00000 0.00027 -0.00257 -0.00230 3.11373 D21 -0.02553 -0.00002 0.00016 -0.00308 -0.00291 -0.02844 D22 0.00536 -0.00001 -0.00011 0.00018 0.00007 0.00544 D23 -3.14028 0.00005 0.00009 0.00116 0.00125 -3.13903 D24 -3.13620 -0.00003 -0.00022 -0.00034 -0.00056 -3.13676 D25 0.00134 0.00003 -0.00002 0.00064 0.00062 0.00196 D26 0.00536 -0.00001 -0.00011 0.00018 0.00007 0.00544 D27 -3.14028 0.00005 0.00009 0.00116 0.00125 -3.13903 D28 -3.13620 -0.00003 -0.00022 -0.00034 -0.00056 -3.13676 D29 0.00134 0.00003 -0.00002 0.00064 0.00062 0.00196 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006340 0.001800 NO RMS Displacement 0.002491 0.001200 NO Predicted change in Energy=-3.454272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491053 -0.600239 1.099641 2 1 0 -0.343266 -1.163734 2.017317 3 1 0 -1.512156 -0.233724 1.103261 4 6 0 0.491053 0.600239 1.099641 5 1 0 0.343266 1.163734 2.017317 6 1 0 1.512156 0.233724 1.103261 7 6 0 0.273979 1.509345 -0.084061 8 1 0 -0.723468 1.902063 -0.186108 9 6 0 -0.273979 -1.509345 -0.084061 10 1 0 0.723468 -1.902063 -0.186108 11 6 0 -1.196805 -1.836836 -0.962738 12 1 0 -2.201602 -1.461672 -0.896618 13 1 0 -0.986953 -2.491571 -1.786885 14 6 0 1.196805 1.836836 -0.962738 15 1 0 2.201602 1.461672 -0.896618 16 1 0 0.986953 2.491571 -1.786885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.084896 1.751205 0.000000 4 C 1.551025 2.156344 2.169874 0.000000 5 H 2.156344 2.426610 2.496192 1.086967 0.000000 6 H 2.169874 2.496192 3.060224 1.084896 1.751205 7 C 2.537079 3.455739 2.763748 1.508225 2.130736 8 H 2.822886 3.794568 2.616503 2.196123 2.556977 9 C 1.508225 2.130736 2.137762 2.537079 3.455739 10 H 2.196123 2.556977 3.073084 2.822886 3.794568 11 C 2.506125 3.172116 2.633964 3.611316 4.500662 12 H 2.766422 3.468889 2.445958 3.935342 4.675481 13 H 3.486415 4.080372 3.704951 4.480606 5.440836 14 C 3.611316 4.500662 3.986733 2.506125 3.172116 15 H 3.935342 4.675481 4.545974 2.766422 3.468889 16 H 4.480606 5.440836 4.693158 3.486415 4.080372 6 7 8 9 10 6 H 0.000000 7 C 2.137762 0.000000 8 H 3.073084 1.076820 0.000000 9 C 2.763748 3.068021 3.442406 0.000000 10 H 2.616503 3.442406 4.070012 1.076820 0.000000 11 C 3.986733 3.759283 3.847930 1.315648 2.072403 12 H 4.545974 3.951670 3.742247 2.092427 3.042171 13 H 4.693158 4.527350 4.683582 2.091103 2.415688 14 C 2.633964 1.315648 2.072403 3.759283 3.847930 15 H 2.445958 2.092427 3.042171 3.951670 3.742247 16 H 3.704951 2.091103 2.415688 4.527350 4.683582 11 12 13 14 15 11 C 0.000000 12 H 1.074587 0.000000 13 H 1.073283 1.824457 0.000000 14 C 4.384659 4.736422 4.917635 0.000000 15 H 4.736422 5.285276 5.156316 1.074587 0.000000 16 H 4.917635 5.156316 5.359853 1.073283 1.824457 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 -0.257001 -0.731690 1.074944 2 1 0 0.074039 -1.211044 1.992620 3 1 0 -1.341885 -0.735246 1.078565 4 6 0 0.257001 0.731690 1.074944 5 1 0 -0.074039 1.211044 1.992620 6 1 0 1.341885 0.735246 1.078565 7 6 0 -0.257001 1.512329 -0.108757 8 1 0 -1.328579 1.541469 -0.210804 9 6 0 0.257001 -1.512329 -0.108757 10 1 0 1.328579 -1.541469 -0.210804 11 6 0 -0.498892 -2.134810 -0.987434 12 1 0 -1.571395 -2.124677 -0.921314 13 1 0 -0.078400 -2.678779 -1.811582 14 6 0 0.498892 2.134810 -0.987434 15 1 0 1.571395 2.124677 -0.921314 16 1 0 0.078400 2.678779 -1.811582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7366614 2.1892241 1.7850924 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 218.7493837963 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.691666809 A.U. after 9 cycles Convg = 0.2070D-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 0.000043781 0.000076663 0.000012433 2 1 -0.000030047 -0.000016197 -0.000021681 3 1 -0.000031519 0.000004448 0.000021624 4 6 -0.000043781 -0.000076663 0.000012433 5 1 0.000030047 0.000016197 -0.000021681 6 1 0.000031519 -0.000004448 0.000021624 7 6 -0.000023546 -0.000003365 0.000008107 8 1 -0.000004512 0.000005772 -0.000023068 9 6 0.000023546 0.000003365 0.000008107 10 1 0.000004512 -0.000005772 -0.000023068 11 6 -0.000004464 -0.000019406 0.000006540 12 1 0.000001174 0.000002872 0.000000123 13 1 0.000003278 0.000002776 -0.000004079 14 6 0.000004464 0.000019406 0.000006540 15 1 -0.000001174 -0.000002872 0.000000123 16 1 -0.000003278 -0.000002776 -0.000004079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076663 RMS 0.000023063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044229 RMS 0.000015180 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.19D-07 DEPred=-3.45D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.84D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00188 0.00350 0.00570 0.01674 0.01909 Eigenvalues --- 0.03202 0.03202 0.03463 0.04106 0.04758 Eigenvalues --- 0.05209 0.05412 0.05436 0.09199 0.09239 Eigenvalues --- 0.12749 0.13463 0.15788 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16376 0.21182 0.21963 Eigenvalues --- 0.22000 0.22553 0.29908 0.30872 0.32364 Eigenvalues --- 0.35070 0.35086 0.35220 0.36338 0.36341 Eigenvalues --- 0.36711 0.36783 0.36943 0.36986 0.37356 Eigenvalues --- 0.62984 0.63241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.06817769D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28236 -0.24150 -0.03647 -0.00229 -0.00210 Iteration 1 RMS(Cart)= 0.00249022 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.55D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05407 -0.00001 0.00002 -0.00004 -0.00002 2.05405 R2 2.05016 0.00003 -0.00002 0.00010 0.00008 2.05023 R3 2.93101 -0.00004 0.00011 -0.00018 -0.00007 2.93095 R4 2.85013 0.00002 -0.00007 0.00005 -0.00003 2.85011 R5 2.05407 -0.00001 0.00002 -0.00004 -0.00002 2.05405 R6 2.05016 0.00003 -0.00002 0.00010 0.00008 2.05023 R7 2.85013 0.00002 -0.00007 0.00005 -0.00003 2.85011 R8 2.03489 0.00001 0.00000 0.00003 0.00003 2.03492 R9 2.48621 0.00000 0.00001 0.00000 0.00001 2.48622 R10 2.03489 0.00001 0.00000 0.00003 0.00003 2.03492 R11 2.48621 0.00000 0.00001 0.00000 0.00001 2.48622 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03067 R13 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03067 R15 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 A1 1.87579 -0.00002 0.00005 -0.00019 -0.00014 1.87565 A2 1.89141 0.00003 0.00000 0.00019 0.00019 1.89161 A3 1.90768 -0.00001 0.00011 -0.00016 -0.00004 1.90764 A4 1.91185 0.00001 -0.00010 0.00013 0.00003 1.91189 A5 1.91954 0.00002 -0.00008 0.00014 0.00006 1.91960 A6 1.95563 -0.00003 0.00003 -0.00012 -0.00010 1.95553 A7 1.89141 0.00003 0.00000 0.00019 0.00019 1.89161 A8 1.91185 0.00001 -0.00010 0.00013 0.00003 1.91189 A9 1.95563 -0.00003 0.00003 -0.00012 -0.00010 1.95553 A10 1.87579 -0.00002 0.00005 -0.00019 -0.00014 1.87565 A11 1.90768 -0.00001 0.00011 -0.00016 -0.00004 1.90764 A12 1.91954 0.00002 -0.00008 0.00014 0.00006 1.91960 A13 2.01255 0.00002 -0.00002 0.00016 0.00014 2.01269 A14 2.18126 0.00000 0.00001 -0.00002 -0.00001 2.18125 A15 2.08938 -0.00002 0.00001 -0.00014 -0.00013 2.08925 A16 2.01255 0.00002 -0.00002 0.00016 0.00014 2.01269 A17 2.18126 0.00000 0.00001 -0.00002 -0.00001 2.18125 A18 2.08938 -0.00002 0.00001 -0.00014 -0.00013 2.08925 A19 2.12689 0.00000 0.00001 0.00001 0.00002 2.12690 A20 2.12650 0.00000 0.00000 -0.00003 -0.00003 2.12647 A21 2.02979 0.00000 0.00000 0.00002 0.00001 2.02981 A22 2.12689 0.00000 0.00001 0.00001 0.00002 2.12690 A23 2.12650 0.00000 0.00000 -0.00003 -0.00003 2.12647 A24 2.02979 0.00000 0.00000 0.00002 0.00001 2.02981 D1 -0.94871 -0.00001 -0.00048 -0.00089 -0.00137 -0.95008 D2 1.09290 -0.00001 -0.00048 -0.00094 -0.00141 1.09148 D3 -3.05502 0.00000 -0.00064 -0.00075 -0.00138 -3.05640 D4 1.09290 -0.00001 -0.00048 -0.00094 -0.00141 1.09148 D5 3.13451 -0.00001 -0.00048 -0.00098 -0.00146 3.13305 D6 -1.01341 0.00000 -0.00063 -0.00079 -0.00143 -1.01483 D7 -3.05502 0.00000 -0.00064 -0.00075 -0.00138 -3.05640 D8 -1.01341 0.00000 -0.00063 -0.00079 -0.00143 -1.01483 D9 1.12186 0.00001 -0.00079 -0.00060 -0.00139 1.12047 D10 -1.11401 -0.00002 -0.00083 -0.00202 -0.00285 -1.11686 D11 2.02701 -0.00002 -0.00091 -0.00203 -0.00294 2.02407 D12 3.11373 0.00000 -0.00091 -0.00178 -0.00269 3.11104 D13 -0.02844 0.00000 -0.00098 -0.00179 -0.00277 -0.03121 D14 0.98284 0.00000 -0.00074 -0.00196 -0.00270 0.98014 D15 -2.15933 0.00000 -0.00081 -0.00198 -0.00279 -2.16212 D16 0.98284 0.00000 -0.00074 -0.00196 -0.00270 0.98014 D17 -2.15933 0.00000 -0.00081 -0.00198 -0.00279 -2.16212 D18 -1.11401 -0.00002 -0.00083 -0.00202 -0.00285 -1.11686 D19 2.02701 -0.00002 -0.00091 -0.00203 -0.00294 2.02407 D20 3.11373 0.00000 -0.00091 -0.00178 -0.00269 3.11104 D21 -0.02844 0.00000 -0.00098 -0.00179 -0.00277 -0.03121 D22 0.00544 0.00000 0.00004 0.00017 0.00020 0.00564 D23 -3.13903 0.00000 0.00024 -0.00010 0.00014 -3.13889 D24 -3.13676 0.00000 -0.00004 0.00015 0.00012 -3.13664 D25 0.00196 0.00000 0.00016 -0.00011 0.00005 0.00201 D26 0.00544 0.00000 0.00004 0.00017 0.00020 0.00564 D27 -3.13903 0.00000 0.00024 -0.00010 0.00014 -3.13889 D28 -3.13676 0.00000 -0.00004 0.00015 0.00012 -3.13664 D29 0.00196 0.00000 0.00016 -0.00011 0.00005 0.00201 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006505 0.001800 NO RMS Displacement 0.002489 0.001200 NO Predicted change in Energy=-1.496900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491047 -0.600221 1.099280 2 1 0 -0.342928 -1.164244 2.016568 3 1 0 -1.512195 -0.233719 1.103646 4 6 0 0.491047 0.600221 1.099280 5 1 0 0.342928 1.164244 2.016568 6 1 0 1.512195 0.233719 1.103646 7 6 0 0.274515 1.508713 -0.084974 8 1 0 -0.723534 1.899338 -0.189303 9 6 0 -0.274515 -1.508713 -0.084974 10 1 0 0.723534 -1.899338 -0.189303 11 6 0 -1.198521 -1.838169 -0.961679 12 1 0 -2.203961 -1.465114 -0.893454 13 1 0 -0.989003 -2.492457 -1.786275 14 6 0 1.198521 1.838169 -0.961679 15 1 0 2.203961 1.465114 -0.893454 16 1 0 0.989003 2.492457 -1.786275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084936 1.751139 0.000000 4 C 1.550991 2.156449 2.169897 0.000000 5 H 2.156449 2.427397 2.495838 1.086958 0.000000 6 H 2.169897 2.495838 3.060300 1.084936 1.751139 7 C 2.536956 3.455780 2.764276 1.508211 2.130685 8 H 2.821754 3.794241 2.616034 2.196214 2.558040 9 C 1.508211 2.130685 2.137821 2.536956 3.455780 10 H 2.196214 2.558040 3.073189 2.821754 3.794241 11 C 2.506110 3.171147 2.634050 3.612194 4.501168 12 H 2.766424 3.467303 2.446075 3.936962 4.676366 13 H 3.486393 4.079605 3.705033 4.481253 5.441242 14 C 3.612194 4.501168 3.988267 2.506110 3.171147 15 H 3.936962 4.676366 4.547995 2.766424 3.467303 16 H 4.481253 5.441242 4.694642 3.486393 4.079605 6 7 8 9 10 6 H 0.000000 7 C 2.137821 0.000000 8 H 3.073189 1.076836 0.000000 9 C 2.764276 3.066969 3.439087 0.000000 10 H 2.616034 3.439087 4.064966 1.076836 0.000000 11 C 3.988267 3.760329 3.845925 1.315652 2.072342 12 H 4.547995 3.954761 3.742597 2.092439 3.042139 13 H 4.694642 4.527722 4.680668 2.091093 2.415552 14 C 2.634050 1.315652 2.072342 3.760329 3.845925 15 H 2.446075 2.092439 3.042139 3.954761 3.742597 16 H 3.705033 2.091093 2.415552 4.527722 4.680668 11 12 13 14 15 11 C 0.000000 12 H 1.074586 0.000000 13 H 1.073288 1.824468 0.000000 14 C 4.388767 4.742702 4.921335 0.000000 15 H 4.742702 5.293016 5.162802 1.074586 0.000000 16 H 4.921335 5.162802 5.363010 1.073288 1.824468 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 -0.256767 -0.731754 1.074630 2 1 0 0.074919 -1.211384 1.991918 3 1 0 -1.341687 -0.735686 1.078996 4 6 0 0.256767 0.731754 1.074630 5 1 0 -0.074919 1.211384 1.991918 6 1 0 1.341687 0.735686 1.078996 7 6 0 -0.256767 1.511835 -0.109624 8 1 0 -1.328206 1.538459 -0.213952 9 6 0 0.256767 -1.511835 -0.109624 10 1 0 1.328206 -1.538459 -0.213952 11 6 0 -0.499364 -2.136809 -0.986329 12 1 0 -1.571756 -2.129222 -0.918103 13 1 0 -0.079164 -2.680336 -1.810924 14 6 0 0.499364 2.136809 -0.986329 15 1 0 1.571756 2.129222 -0.918103 16 1 0 0.079164 2.680336 -1.810924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7428557 2.1871713 1.7841590 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 218.7403785015 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.691666991 A.U. after 9 cycles Convg = 0.1983D-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 0.000034262 0.000090841 0.000029422 2 1 -0.000009527 -0.000008408 -0.000007764 3 1 -0.000006868 -0.000005920 0.000006640 4 6 -0.000034262 -0.000090841 0.000029422 5 1 0.000009527 0.000008408 -0.000007764 6 1 0.000006868 0.000005920 0.000006640 7 6 -0.000020887 0.000021347 -0.000023977 8 1 0.000005224 -0.000001311 -0.000000328 9 6 0.000020887 -0.000021347 -0.000023977 10 1 -0.000005224 0.000001311 -0.000000328 11 6 -0.000003464 -0.000011607 -0.000003969 12 1 -0.000001778 0.000001303 0.000000422 13 1 -0.000000640 0.000004010 -0.000000445 14 6 0.000003464 0.000011607 -0.000003969 15 1 0.000001778 -0.000001303 0.000000422 16 1 0.000000640 -0.000004010 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090841 RMS 0.000022657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056347 RMS 0.000010633 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 1 2 3 4 5 6 7 DE= -1.82D-07 DEPred=-1.50D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00160 0.00351 0.00570 0.01674 0.01908 Eigenvalues --- 0.03202 0.03202 0.03459 0.04106 0.04759 Eigenvalues --- 0.05290 0.05412 0.05450 0.08811 0.09198 Eigenvalues --- 0.12749 0.13151 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16375 0.21207 0.21963 Eigenvalues --- 0.22000 0.22520 0.29922 0.30872 0.33573 Eigenvalues --- 0.35086 0.35220 0.35257 0.36341 0.36396 Eigenvalues --- 0.36607 0.36783 0.36929 0.36986 0.37399 Eigenvalues --- 0.62984 0.63287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.51184588D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36458 -0.44068 0.04425 0.02815 0.00370 Iteration 1 RMS(Cart)= 0.00083527 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 0.00000 -0.00001 0.00002 0.00000 2.05406 R2 2.05023 0.00000 0.00004 -0.00002 0.00002 2.05025 R3 2.93095 -0.00006 -0.00005 -0.00020 -0.00026 2.93069 R4 2.85011 0.00004 0.00002 0.00011 0.00013 2.85023 R5 2.05405 0.00000 -0.00001 0.00002 0.00000 2.05406 R6 2.05023 0.00000 0.00004 -0.00002 0.00002 2.05025 R7 2.85011 0.00004 0.00002 0.00011 0.00013 2.85023 R8 2.03492 -0.00001 0.00001 -0.00002 -0.00001 2.03491 R9 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R10 2.03492 -0.00001 0.00001 -0.00002 -0.00001 2.03491 R11 2.48622 0.00001 0.00000 0.00002 0.00002 2.48624 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02822 A1 1.87565 -0.00001 -0.00008 -0.00001 -0.00009 1.87555 A2 1.89161 0.00001 0.00011 0.00002 0.00013 1.89174 A3 1.90764 -0.00001 -0.00006 -0.00002 -0.00008 1.90756 A4 1.91189 0.00001 0.00004 0.00004 0.00008 1.91197 A5 1.91960 0.00000 0.00004 -0.00007 -0.00003 1.91957 A6 1.95553 -0.00001 -0.00006 0.00004 -0.00002 1.95551 A7 1.89161 0.00001 0.00011 0.00002 0.00013 1.89174 A8 1.91189 0.00001 0.00004 0.00004 0.00008 1.91197 A9 1.95553 -0.00001 -0.00006 0.00004 -0.00002 1.95551 A10 1.87565 -0.00001 -0.00008 -0.00001 -0.00009 1.87555 A11 1.90764 -0.00001 -0.00006 -0.00002 -0.00008 1.90756 A12 1.91960 0.00000 0.00004 -0.00007 -0.00003 1.91957 A13 2.01269 0.00000 0.00006 -0.00006 0.00000 2.01269 A14 2.18125 0.00000 0.00000 0.00002 0.00002 2.18127 A15 2.08925 0.00000 -0.00006 0.00004 -0.00002 2.08923 A16 2.01269 0.00000 0.00006 -0.00006 0.00000 2.01269 A17 2.18125 0.00000 0.00000 0.00002 0.00002 2.18127 A18 2.08925 0.00000 -0.00006 0.00004 -0.00002 2.08923 A19 2.12690 0.00000 0.00000 0.00001 0.00000 2.12691 A20 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A21 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 A22 2.12690 0.00000 0.00000 0.00001 0.00000 2.12691 A23 2.12647 0.00000 0.00000 0.00000 0.00000 2.12647 A24 2.02981 0.00000 0.00001 -0.00001 0.00000 2.02981 D1 -0.95008 -0.00001 -0.00046 -0.00010 -0.00056 -0.95064 D2 1.09148 0.00000 -0.00047 -0.00008 -0.00055 1.09093 D3 -3.05640 0.00000 -0.00043 -0.00011 -0.00054 -3.05694 D4 1.09148 0.00000 -0.00047 -0.00008 -0.00055 1.09093 D5 3.13305 0.00000 -0.00048 -0.00006 -0.00055 3.13251 D6 -1.01483 0.00000 -0.00044 -0.00009 -0.00053 -1.01537 D7 -3.05640 0.00000 -0.00043 -0.00011 -0.00054 -3.05694 D8 -1.01483 0.00000 -0.00044 -0.00009 -0.00053 -1.01537 D9 1.12047 0.00000 -0.00040 -0.00012 -0.00052 1.11995 D10 -1.11686 -0.00001 -0.00073 -0.00022 -0.00095 -1.11781 D11 2.02407 -0.00001 -0.00075 -0.00029 -0.00105 2.02302 D12 3.11104 0.00000 -0.00061 -0.00016 -0.00077 3.11027 D13 -0.03121 0.00000 -0.00064 -0.00023 -0.00087 -0.03208 D14 0.98014 0.00000 -0.00066 -0.00019 -0.00085 0.97929 D15 -2.16212 0.00000 -0.00069 -0.00026 -0.00095 -2.16306 D16 0.98014 0.00000 -0.00066 -0.00019 -0.00085 0.97929 D17 -2.16212 0.00000 -0.00069 -0.00026 -0.00095 -2.16306 D18 -1.11686 -0.00001 -0.00073 -0.00022 -0.00095 -1.11781 D19 2.02407 -0.00001 -0.00075 -0.00029 -0.00105 2.02302 D20 3.11104 0.00000 -0.00061 -0.00016 -0.00077 3.11027 D21 -0.03121 0.00000 -0.00064 -0.00023 -0.00087 -0.03208 D22 0.00564 0.00000 0.00003 0.00008 0.00010 0.00574 D23 -3.13889 0.00000 0.00000 0.00005 0.00005 -3.13884 D24 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D25 0.00201 0.00000 -0.00002 -0.00003 -0.00005 0.00196 D26 0.00564 0.00000 0.00003 0.00008 0.00010 0.00574 D27 -3.13889 0.00000 0.00000 0.00005 0.00005 -3.13884 D28 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D29 0.00201 0.00000 -0.00002 -0.00003 -0.00005 0.00196 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002165 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-2.559923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491005 -0.600168 1.099193 2 1 0 -0.342788 -1.164446 2.016310 3 1 0 -1.512190 -0.233748 1.103839 4 6 0 0.491005 0.600168 1.099193 5 1 0 0.342788 1.164446 2.016310 6 1 0 1.512190 0.233748 1.103839 7 6 0 0.274683 1.508490 -0.085315 8 1 0 -0.723549 1.898433 -0.190369 9 6 0 -0.274683 -1.508490 -0.085315 10 1 0 0.723549 -1.898433 -0.190369 11 6 0 -1.199102 -1.838620 -0.961346 12 1 0 -2.204755 -1.466260 -0.892409 13 1 0 -0.989715 -2.492753 -1.786094 14 6 0 1.199102 1.838620 -0.961346 15 1 0 2.204755 1.466260 -0.892409 16 1 0 0.989715 2.492753 -1.786094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086959 0.000000 3 H 1.084945 1.751087 0.000000 4 C 1.550855 2.156426 2.169845 0.000000 5 H 2.156426 2.427704 2.495695 1.086959 0.000000 6 H 2.169845 2.495695 3.060299 1.084945 1.751087 7 C 2.536883 3.455818 2.764489 1.508278 2.130688 8 H 2.821356 3.794157 2.615936 2.196270 2.558367 9 C 1.508278 2.130688 2.137867 2.536883 3.455818 10 H 2.196270 2.558367 3.073220 2.821356 3.794157 11 C 2.506190 3.170839 2.634127 3.612474 4.501362 12 H 2.766502 3.466793 2.446167 3.937476 4.676668 13 H 3.486470 4.079361 3.705104 4.481470 5.441409 14 C 3.612474 4.501362 3.988835 2.506190 3.170839 15 H 3.937476 4.676668 4.548704 2.766502 3.466793 16 H 4.481470 5.441409 4.695216 3.486470 4.079361 6 7 8 9 10 6 H 0.000000 7 C 2.137867 0.000000 8 H 3.073220 1.076829 0.000000 9 C 2.764489 3.066589 3.437970 0.000000 10 H 2.615936 3.437970 4.063284 1.076829 0.000000 11 C 3.988835 3.760667 3.845272 1.315662 2.072335 12 H 4.548704 3.955774 3.742724 2.092453 3.042137 13 H 4.695216 4.527835 4.679711 2.091098 2.415539 14 C 2.634127 1.315662 2.072335 3.760667 3.845272 15 H 2.446167 2.092453 3.042137 3.955774 3.742724 16 H 3.705104 2.091098 2.415539 4.527835 4.679711 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073285 1.824468 0.000000 14 C 4.390157 4.744810 4.922593 0.000000 15 H 4.744810 5.295606 5.164987 1.074589 0.000000 16 H 4.922593 5.164987 5.364086 1.073285 1.824468 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 -0.256676 -0.731714 1.074564 2 1 0 0.075235 -1.211518 1.991681 3 1 0 -1.341603 -0.735839 1.079210 4 6 0 0.256676 0.731714 1.074564 5 1 0 -0.075235 1.211518 1.991681 6 1 0 1.341603 0.735839 1.079210 7 6 0 -0.256676 1.511658 -0.109944 8 1 0 -1.328057 1.537477 -0.214998 9 6 0 0.256676 -1.511658 -0.109944 10 1 0 1.328057 -1.537477 -0.214998 11 6 0 -0.499555 -2.137478 -0.985975 12 1 0 -1.571909 -2.130719 -0.917038 13 1 0 -0.079478 -2.680865 -1.810723 14 6 0 0.499555 2.137478 -0.985975 15 1 0 1.571909 2.130719 -0.917038 16 1 0 0.079478 2.680865 -1.810723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447143 2.1865071 1.7838393 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 218.7366006226 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) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -231.691667021 A.U. after 8 cycles Convg = 0.5225D-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 0.000000292 0.000026756 0.000008117 2 1 0.000000379 -0.000003201 -0.000003276 3 1 -0.000001019 -0.000002754 -0.000000277 4 6 -0.000000292 -0.000026756 0.000008117 5 1 -0.000000379 0.000003201 -0.000003276 6 1 0.000001019 0.000002754 -0.000000277 7 6 -0.000002951 0.000014871 -0.000011809 8 1 0.000000340 -0.000001697 0.000001746 9 6 0.000002951 -0.000014871 -0.000011809 10 1 -0.000000340 0.000001697 0.000001746 11 6 0.000002294 0.000002213 0.000005009 12 1 -0.000000422 0.000000423 0.000000734 13 1 -0.000000186 0.000001180 -0.000000244 14 6 -0.000002294 -0.000002213 0.000005009 15 1 0.000000422 -0.000000423 0.000000734 16 1 0.000000186 -0.000001180 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026756 RMS 0.000007143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011356 RMS 0.000003056 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 1 2 3 4 5 6 7 8 DE= -3.07D-08 DEPred=-2.56D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.58D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00164 0.00348 0.00570 0.01674 0.01920 Eigenvalues --- 0.03202 0.03202 0.03457 0.04106 0.04774 Eigenvalues --- 0.05296 0.05411 0.05518 0.07991 0.09199 Eigenvalues --- 0.12749 0.13143 0.15794 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16634 0.21474 0.21963 Eigenvalues --- 0.22000 0.22973 0.27443 0.30872 0.31499 Eigenvalues --- 0.35086 0.35184 0.35220 0.36143 0.36341 Eigenvalues --- 0.36649 0.36783 0.36835 0.36986 0.37091 Eigenvalues --- 0.62984 0.63777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.41000635D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18306 -0.19867 -0.02231 0.03467 0.00325 Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.45D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R2 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R3 2.93069 -0.00001 -0.00005 -0.00001 -0.00006 2.93063 R4 2.85023 0.00001 0.00003 0.00001 0.00004 2.85027 R5 2.05406 0.00000 0.00000 0.00000 0.00000 2.05405 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.85023 0.00001 0.00003 0.00001 0.00004 2.85027 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.48624 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 1.87555 0.00000 -0.00002 0.00001 0.00000 1.87555 A2 1.89174 0.00000 0.00002 0.00001 0.00003 1.89176 A3 1.90756 0.00000 -0.00003 -0.00003 -0.00006 1.90750 A4 1.91197 0.00000 0.00003 0.00002 0.00005 1.91202 A5 1.91957 0.00000 0.00001 -0.00002 -0.00001 1.91956 A6 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A7 1.89174 0.00000 0.00002 0.00001 0.00003 1.89176 A8 1.91197 0.00000 0.00003 0.00002 0.00005 1.91202 A9 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A10 1.87555 0.00000 -0.00002 0.00001 0.00000 1.87555 A11 1.90756 0.00000 -0.00003 -0.00003 -0.00006 1.90750 A12 1.91957 0.00000 0.00001 -0.00002 -0.00001 1.91956 A13 2.01269 0.00000 0.00000 0.00000 0.00000 2.01268 A14 2.18127 -0.00001 0.00000 -0.00003 -0.00003 2.18124 A15 2.08923 0.00001 0.00000 0.00003 0.00003 2.08926 A16 2.01269 0.00000 0.00000 0.00000 0.00000 2.01268 A17 2.18127 -0.00001 0.00000 -0.00003 -0.00003 2.18124 A18 2.08923 0.00001 0.00000 0.00003 0.00003 2.08926 A19 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A20 2.12647 0.00000 0.00000 0.00000 0.00001 2.12647 A21 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A22 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A23 2.12647 0.00000 0.00000 0.00000 0.00001 2.12647 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -0.95064 0.00000 -0.00005 -0.00001 -0.00005 -0.95070 D2 1.09093 0.00000 -0.00005 0.00003 -0.00001 1.09092 D3 -3.05694 0.00000 -0.00002 0.00002 0.00000 -3.05694 D4 1.09093 0.00000 -0.00005 0.00003 -0.00001 1.09092 D5 3.13251 0.00000 -0.00004 0.00007 0.00002 3.13253 D6 -1.01537 0.00000 -0.00002 0.00006 0.00004 -1.01533 D7 -3.05694 0.00000 -0.00002 0.00002 0.00000 -3.05694 D8 -1.01537 0.00000 -0.00002 0.00006 0.00004 -1.01533 D9 1.11995 0.00000 0.00001 0.00005 0.00005 1.12000 D10 -1.11781 0.00000 -0.00003 -0.00005 -0.00007 -1.11788 D11 2.02302 0.00000 -0.00003 -0.00002 -0.00005 2.02297 D12 3.11027 0.00000 0.00001 -0.00004 -0.00003 3.11024 D13 -0.03208 0.00000 0.00001 -0.00001 -0.00001 -0.03209 D14 0.97929 0.00000 -0.00003 -0.00005 -0.00008 0.97921 D15 -2.16306 0.00000 -0.00003 -0.00003 -0.00006 -2.16312 D16 0.97929 0.00000 -0.00003 -0.00005 -0.00008 0.97921 D17 -2.16306 0.00000 -0.00003 -0.00003 -0.00006 -2.16312 D18 -1.11781 0.00000 -0.00003 -0.00005 -0.00007 -1.11788 D19 2.02302 0.00000 -0.00003 -0.00002 -0.00005 2.02297 D20 3.11027 0.00000 0.00001 -0.00004 -0.00003 3.11024 D21 -0.03208 0.00000 0.00001 -0.00001 -0.00001 -0.03209 D22 0.00574 0.00000 0.00001 -0.00003 -0.00002 0.00572 D23 -3.13884 0.00000 -0.00003 0.00001 -0.00002 -3.13886 D24 -3.13664 0.00000 0.00001 -0.00001 0.00000 -3.13664 D25 0.00196 0.00000 -0.00003 0.00004 0.00000 0.00196 D26 0.00574 0.00000 0.00001 -0.00003 -0.00002 0.00572 D27 -3.13884 0.00000 -0.00003 0.00001 -0.00002 -3.13886 D28 -3.13664 0.00000 0.00001 -0.00001 0.00000 -3.13664 D29 0.00196 0.00000 -0.00003 0.00004 0.00000 0.00196 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.896200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5509 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4613 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3884 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2951 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5479 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9833 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0426 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3884 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5479 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.0426 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4613 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.2951 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9833 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.3184 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.9776 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.704 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.3184 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.9776 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.704 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8628 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8377 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8628 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8377 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -54.4679 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.5057 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -175.1498 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.5057 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.4793 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.1762 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -175.1498 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.1762 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 64.1682 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -64.0458 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 115.9106 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 178.2054 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -1.8382 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 56.1092 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -123.9344 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 56.1092 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -123.9344 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -64.0458 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 115.9106 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 178.2054 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -1.8382 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 0.329 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.8424 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.7164 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1122 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.329 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.8424 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -179.7164 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491005 -0.600168 1.099193 2 1 0 -0.342788 -1.164446 2.016310 3 1 0 -1.512190 -0.233748 1.103839 4 6 0 0.491005 0.600168 1.099193 5 1 0 0.342788 1.164446 2.016310 6 1 0 1.512190 0.233748 1.103839 7 6 0 0.274683 1.508490 -0.085315 8 1 0 -0.723549 1.898433 -0.190369 9 6 0 -0.274683 -1.508490 -0.085315 10 1 0 0.723549 -1.898433 -0.190369 11 6 0 -1.199102 -1.838620 -0.961346 12 1 0 -2.204755 -1.466260 -0.892409 13 1 0 -0.989715 -2.492753 -1.786094 14 6 0 1.199102 1.838620 -0.961346 15 1 0 2.204755 1.466260 -0.892409 16 1 0 0.989715 2.492753 -1.786094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086959 0.000000 3 H 1.084945 1.751087 0.000000 4 C 1.550855 2.156426 2.169845 0.000000 5 H 2.156426 2.427704 2.495695 1.086959 0.000000 6 H 2.169845 2.495695 3.060299 1.084945 1.751087 7 C 2.536883 3.455818 2.764489 1.508278 2.130688 8 H 2.821356 3.794157 2.615936 2.196270 2.558367 9 C 1.508278 2.130688 2.137867 2.536883 3.455818 10 H 2.196270 2.558367 3.073220 2.821356 3.794157 11 C 2.506190 3.170839 2.634127 3.612474 4.501362 12 H 2.766502 3.466793 2.446167 3.937476 4.676668 13 H 3.486470 4.079361 3.705104 4.481470 5.441409 14 C 3.612474 4.501362 3.988835 2.506190 3.170839 15 H 3.937476 4.676668 4.548704 2.766502 3.466793 16 H 4.481470 5.441409 4.695216 3.486470 4.079361 6 7 8 9 10 6 H 0.000000 7 C 2.137867 0.000000 8 H 3.073220 1.076829 0.000000 9 C 2.764489 3.066589 3.437970 0.000000 10 H 2.615936 3.437970 4.063284 1.076829 0.000000 11 C 3.988835 3.760667 3.845272 1.315662 2.072335 12 H 4.548704 3.955774 3.742724 2.092453 3.042137 13 H 4.695216 4.527835 4.679711 2.091098 2.415539 14 C 2.634127 1.315662 2.072335 3.760667 3.845272 15 H 2.446167 2.092453 3.042137 3.955774 3.742724 16 H 3.705104 2.091098 2.415539 4.527835 4.679711 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073285 1.824468 0.000000 14 C 4.390157 4.744810 4.922593 0.000000 15 H 4.744810 5.295606 5.164987 1.074589 0.000000 16 H 4.922593 5.164987 5.364086 1.073285 1.824468 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 -0.256676 -0.731714 1.074564 2 1 0 0.075235 -1.211518 1.991681 3 1 0 -1.341603 -0.735839 1.079210 4 6 0 0.256676 0.731714 1.074564 5 1 0 -0.075235 1.211518 1.991681 6 1 0 1.341603 0.735839 1.079210 7 6 0 -0.256676 1.511658 -0.109944 8 1 0 -1.328057 1.537477 -0.214998 9 6 0 0.256676 -1.511658 -0.109944 10 1 0 1.328057 -1.537477 -0.214998 11 6 0 -0.499555 -2.137478 -0.985975 12 1 0 -1.571909 -2.130719 -0.917038 13 1 0 -0.079478 -2.680865 -1.810723 14 6 0 0.499555 2.137478 -0.985975 15 1 0 1.571909 2.130719 -0.917038 16 1 0 0.079478 2.680865 -1.810723 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447143 2.1865071 1.7838393 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44017 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01700 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48700 1.62137 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76960 1.97845 2.18684 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458632 0.387702 0.391219 0.248431 -0.045024 -0.041200 2 H 0.387702 0.503807 -0.023224 -0.045024 -0.001408 -0.001294 3 H 0.391219 -0.023224 0.501015 -0.041200 -0.001294 0.002908 4 C 0.248431 -0.045024 -0.041200 5.458632 0.387702 0.391219 5 H -0.045024 -0.001408 -0.001294 0.387702 0.503807 -0.023224 6 H -0.041200 -0.001294 0.002908 0.391219 -0.023224 0.501015 7 C -0.090295 0.003922 -0.001257 0.267071 -0.048812 -0.050531 8 H -0.000404 -0.000024 0.001946 -0.041264 -0.000154 0.002268 9 C 0.267071 -0.048812 -0.050531 -0.090295 0.003922 -0.001257 10 H -0.041264 -0.000154 0.002268 -0.000404 -0.000024 0.001946 11 C -0.078343 0.000533 0.001954 0.000847 -0.000049 0.000080 12 H -0.001963 0.000080 0.002358 0.000001 0.000000 0.000004 13 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 14 C 0.000847 -0.000049 0.000080 -0.078343 0.000533 0.001954 15 H 0.000001 0.000000 0.000004 -0.001963 0.000080 0.002358 16 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 7 8 9 10 11 12 1 C -0.090295 -0.000404 0.267071 -0.041264 -0.078343 -0.001963 2 H 0.003922 -0.000024 -0.048812 -0.000154 0.000533 0.000080 3 H -0.001257 0.001946 -0.050531 0.002268 0.001954 0.002358 4 C 0.267071 -0.041264 -0.090295 -0.000404 0.000847 0.000001 5 H -0.048812 -0.000154 0.003922 -0.000024 -0.000049 0.000000 6 H -0.050531 0.002268 -0.001257 0.001946 0.000080 0.000004 7 C 5.266734 0.398152 0.001764 0.000186 0.000696 0.000027 8 H 0.398152 0.461027 0.000186 0.000019 0.000060 0.000028 9 C 0.001764 0.000186 5.266734 0.398152 0.549014 -0.055067 10 H 0.000186 0.000019 0.398152 0.461027 -0.040207 0.002328 11 C 0.000696 0.000060 0.549014 -0.040207 5.187653 0.399976 12 H 0.000027 0.000028 -0.055067 0.002328 0.399976 0.472001 13 H 0.000006 0.000001 -0.051147 -0.002165 0.396374 -0.021818 14 C 0.549014 -0.040207 0.000696 0.000060 -0.000064 0.000000 15 H -0.055067 0.002328 0.000027 0.000028 0.000000 0.000000 16 H -0.051147 -0.002165 0.000006 0.000001 0.000004 0.000000 13 14 15 16 1 C 0.002631 0.000847 0.000001 -0.000071 2 H -0.000064 -0.000049 0.000000 0.000001 3 H 0.000056 0.000080 0.000004 0.000001 4 C -0.000071 -0.078343 -0.001963 0.002631 5 H 0.000001 0.000533 0.000080 -0.000064 6 H 0.000001 0.001954 0.002358 0.000056 7 C 0.000006 0.549014 -0.055067 -0.051147 8 H 0.000001 -0.040207 0.002328 -0.002165 9 C -0.051147 0.000696 0.000027 0.000006 10 H -0.002165 0.000060 0.000028 0.000001 11 C 0.396374 -0.000064 0.000000 0.000004 12 H -0.021818 0.000000 0.000000 0.000000 13 H 0.467187 0.000004 0.000000 0.000000 14 C 0.000004 5.187653 0.399976 0.396374 15 H 0.000000 0.399976 0.472001 -0.021818 16 H 0.000000 0.396374 -0.021818 0.467187 Mulliken atomic charges: 1 1 C -0.457969 2 H 0.224009 3 H 0.213697 4 C -0.457969 5 H 0.224009 6 H 0.213697 7 C -0.190463 8 H 0.218206 9 C -0.190463 10 H 0.218206 11 C -0.418529 12 H 0.202044 13 H 0.209005 14 C -0.418529 15 H 0.202044 16 H 0.209005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C -0.020263 7 C 0.027743 9 C 0.027743 11 C -0.007480 14 C -0.007480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3021 YY= -41.8003 ZZ= -38.3906 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5289 YY= -2.9693 ZZ= 0.4404 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2400 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9286 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1573 XYZ= -0.7349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9639 YYYY= -702.8674 ZZZZ= -250.2952 XXXY= -34.7284 XXXZ= 0.0000 YYYX= -40.9903 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1838 XXZZ= -62.3063 YYZZ= -134.0332 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5275 N-N= 2.187366006226D+02 E-N=-9.757242028448D+02 KE= 2.312792740598D+02 Symmetry A KE= 1.166988043647D+02 Symmetry B KE= 1.145804696951D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt hf/3 -21g geom=connectivity||react_gauche_2||0,1|C,-0.4910046962,-0.6001682 054,1.0991930985|H,-0.3427875244,-1.1644455165,2.0163097461|H,-1.51219 04544,-0.2337481939,1.1038387006|C,0.4910046962,0.6001682054,1.0991930 985|H,0.3427875244,1.1644455165,2.0163097461|H,1.5121904544,0.23374819 39,1.1038387006|C,0.2746834265,1.5084896554,-0.0853154007|H,-0.7235491 99,1.8984326307,-0.1903685506|C,-0.2746834265,-1.5084896554,-0.0853154 007|H,0.723549199,-1.8984326307,-0.1903685506|C,-1.199102006,-1.838619 9403,-0.9613462459|H,-2.2047547242,-1.4662596336,-0.8924085999|H,-0.98 97152601,-2.4927529185,-1.7860938481|C,1.199102006,1.8386199403,-0.961 3462459|H,2.2047547242,1.4662596336,-0.8924085999|H,0.9897152601,2.492 7529185,-1.7860938481||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6916 67|RMSD=5.225e-009|RMSF=7.143e-006|Dipole=0.,0.,0.1496896|Quadrupole=1 .3280069,-1.6554306,0.3274237,-1.4022129,0.,0.|PG=C02 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 15:38:26 2012.