Entering Link 1 = C:\G09W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2011 ****************************************** %mem=500MB %chk=F:\Computational Lab\Mod 3\15hexadiene_react_anti_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; -------------------------- 1,5-hexadiene React_Anti_2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59504 3.02581 -0.45398 H 0.31334 3.57862 -0.5729 C -1.79046 3.64611 -0.6049 H -1.82591 4.68869 -0.84298 H -2.69884 3.0933 -0.48598 C -0.54401 1.52528 -0.11133 H -1.40922 1.2602 0.45967 H 0.33707 1.31964 0.4599 C -0.51583 0.70224 -1.41264 H -1.39691 0.90788 -1.98387 H 0.34938 0.96733 -1.98365 C -0.46479 -0.79829 -1.06999 H -1.37318 -1.3511 -0.95107 C 0.73062 -1.41859 -0.91907 H 1.639 -0.86578 -1.03799 H 0.76608 -2.46117 -0.681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0002 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595044 3.025808 -0.453981 2 1 0 0.313338 3.578620 -0.572899 3 6 0 -1.790457 3.646113 -0.604900 4 1 0 -1.825915 4.688687 -0.842979 5 1 0 -2.698839 3.093301 -0.485982 6 6 0 -0.544011 1.525279 -0.111330 7 1 0 -1.409220 1.260196 0.459674 8 1 0 0.337072 1.319639 0.459901 9 6 0 -0.515826 0.702241 -1.412642 10 1 0 -1.396910 0.907882 -1.983873 11 1 0 0.349382 0.967325 -1.983646 12 6 0 -0.464794 -0.798287 -1.069991 13 1 0 -1.373175 -1.351099 -0.951073 14 6 0 0.730619 -1.418593 -0.919072 15 1 0 1.639001 -0.865781 -1.037992 16 1 0 0.766077 -2.461167 -0.680995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 3.067328 2.640315 3.691219 2.432624 8 H 2.148263 2.483995 3.327561 4.210285 3.641061 9 C 2.514809 3.109057 3.308098 4.234690 3.367701 10 H 2.732978 3.471114 3.091012 3.972427 2.952077 11 H 2.732978 2.968226 3.695370 4.458876 4.006797 12 C 3.875582 4.473243 4.661157 5.657833 4.525095 13 H 4.473243 5.223932 5.026538 6.057696 4.661157 14 C 4.661157 5.026538 5.666196 6.621218 5.683831 15 H 4.525096 4.661158 5.683832 6.549488 5.898805 16 H 5.657834 6.057696 6.621218 7.606910 6.549488 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 2.483995 14 C 3.308098 3.695370 3.091012 2.509019 3.327561 15 H 3.367702 4.006798 2.952078 2.691159 3.641061 16 H 4.234691 4.458877 3.972428 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846592 -0.583422 0.068914 2 1 0 -2.053432 -1.520367 0.542466 3 6 0 -2.809078 0.368136 0.000167 4 1 0 -3.775848 0.182496 0.419444 5 1 0 -2.602239 1.305080 -0.473386 6 6 0 -0.455164 -0.316238 -0.534527 7 1 0 -0.548759 0.352707 -1.364378 8 1 0 -0.027299 -1.238989 -0.866734 9 6 0 0.455164 0.316238 0.534527 10 1 0 0.027299 1.238989 0.866734 11 1 0 0.548759 -0.352707 1.364378 12 6 0 1.846592 0.583422 -0.068914 13 1 0 2.053432 1.520367 -0.542467 14 6 0 2.809078 -0.368136 -0.000167 15 1 0 2.602239 -1.305079 0.473387 16 1 0 3.775849 -0.182495 -0.419442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781203 1.4814250 1.4308006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816343026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682792789 A.U. after 11 cycles Convg = 0.5848D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308908 0.399712 0.525242 -0.050236 -0.054357 0.272702 2 H 0.399712 0.444470 -0.039499 -0.001311 0.001980 -0.030732 3 C 0.525242 -0.039499 5.224010 0.394136 0.400323 -0.089784 4 H -0.050236 -0.001311 0.394136 0.463025 -0.018968 0.002482 5 H -0.054357 0.001980 0.400323 -0.018968 0.464663 -0.001955 6 C 0.272702 -0.030732 -0.089784 0.002482 -0.001955 5.464798 7 H -0.044343 0.001585 -0.000156 0.000046 0.001547 0.393245 8 H -0.041896 -0.001198 0.002573 -0.000052 0.000056 0.385362 9 C -0.089979 0.001006 0.000046 -0.000052 0.000287 0.228475 10 H -0.000584 0.000094 0.002371 -0.000016 0.000379 -0.045927 11 H 0.000097 0.000419 0.000362 -0.000002 0.000008 -0.045782 12 C 0.005603 -0.000038 -0.000057 0.000001 -0.000009 -0.089980 13 H -0.000038 0.000000 0.000002 0.000000 0.000000 0.001006 14 C -0.000057 0.000002 -0.000001 0.000000 0.000000 0.000046 15 H -0.000009 0.000000 0.000000 0.000000 0.000000 0.000287 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.044343 -0.041896 -0.089979 -0.000584 0.000097 0.005603 2 H 0.001585 -0.001198 0.001006 0.000094 0.000419 -0.000038 3 C -0.000156 0.002573 0.000046 0.002371 0.000362 -0.000057 4 H 0.000046 -0.000052 -0.000052 -0.000016 -0.000002 0.000001 5 H 0.001547 0.000056 0.000287 0.000379 0.000008 -0.000009 6 C 0.393245 0.385362 0.228475 -0.045927 -0.045782 -0.089980 7 H 0.484753 -0.021018 -0.045782 -0.000956 0.002953 0.000097 8 H -0.021018 0.490856 -0.045927 0.003177 -0.000956 -0.000584 9 C -0.045782 -0.045927 5.464798 0.385362 0.393245 0.272702 10 H -0.000956 0.003177 0.385362 0.490856 -0.021018 -0.041896 11 H 0.002953 -0.000956 0.393245 -0.021018 0.484753 -0.044343 12 C 0.000097 -0.000584 0.272702 -0.041896 -0.044343 5.308908 13 H 0.000419 0.000094 -0.030732 -0.001198 0.001585 0.399712 14 C 0.000362 0.002371 -0.089784 0.002573 -0.000156 0.525242 15 H 0.000008 0.000379 -0.001955 0.000056 0.001547 -0.054357 16 H -0.000002 -0.000016 0.002482 -0.000052 0.000046 -0.050236 13 14 15 16 1 C -0.000038 -0.000057 -0.000009 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.001006 0.000046 0.000287 -0.000052 7 H 0.000419 0.000362 0.000008 -0.000002 8 H 0.000094 0.002371 0.000379 -0.000016 9 C -0.030732 -0.089784 -0.001955 0.002482 10 H -0.001198 0.002573 0.000056 -0.000052 11 H 0.001585 -0.000156 0.001547 0.000046 12 C 0.399712 0.525242 -0.054357 -0.050236 13 H 0.444470 -0.039499 0.001980 -0.001311 14 C -0.039499 5.224010 0.400323 0.394136 15 H 0.001980 0.400323 0.464663 -0.018968 16 H -0.001311 0.394136 -0.018968 0.463025 Mulliken atomic charges: 1 1 C -0.230766 2 H 0.223511 3 C -0.419567 4 H 0.210947 5 H 0.206047 6 C -0.444192 7 H 0.227241 8 H 0.226779 9 C -0.444192 10 H 0.226779 11 H 0.227241 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.206047 16 H 0.210947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007255 3 C -0.002573 6 C 0.009828 9 C 0.009828 12 C -0.007255 14 C -0.002573 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 864.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= -0.3837 XZ= -1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= -0.3837 XZ= -1.7437 YZ= -2.3734 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.8606 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= -7.9265 XXXZ= -37.6926 YYYX= 0.9679 YYYZ= -5.5100 ZZZX= -0.2324 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0054 YYZZ= -33.8660 XXYZ= -13.8336 YYXZ= -1.2655 ZZXY= -0.3483 N-N= 2.138816343026D+02 E-N=-9.658678904652D+02 KE= 2.311264549558D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054264038 0.006384389 0.004312187 2 1 0.004154475 -0.001624788 -0.000762449 3 6 0.051410526 -0.018084934 0.004258339 4 1 -0.005555295 0.001583432 -0.001550101 5 1 -0.004517331 0.002884347 0.000521742 6 6 0.004354209 0.026360227 -0.015874354 7 1 -0.006297804 -0.002082018 0.006538539 8 1 0.006304763 -0.004754442 0.005921519 9 6 -0.004354194 -0.026360222 0.015874378 10 1 -0.006304774 0.004754439 -0.005921526 11 1 0.006297802 0.002082017 -0.006538536 12 6 0.054264050 -0.006384378 -0.004312128 13 1 -0.004154478 0.001624789 0.000762461 14 6 -0.051410532 0.018084892 -0.004258657 15 1 0.004517323 -0.002884329 -0.000521634 16 1 0.005555296 -0.001583420 0.001550220 ------------------------------------------------------------------- Cartesian Forces: Max 0.054264050 RMS 0.017353456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043056475 RMS 0.008787301 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.36722528D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04634148 RMS(Int)= 0.00113159 Iteration 2 RMS(Cart)= 0.00180982 RMS(Int)= 0.00015771 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00015771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R2 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R3 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R4 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 R5 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R6 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R7 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R8 2.91018 0.00862 0.00000 0.02886 0.02886 2.93904 R9 2.02201 0.00927 0.00000 0.02401 0.02401 2.04602 R10 2.02201 0.00910 0.00000 0.02357 0.02357 2.04558 R11 2.91018 -0.00985 0.00000 -0.03295 -0.03295 2.87723 R12 2.02201 0.00277 0.00000 0.00718 0.00718 2.02919 R13 2.56096 -0.04306 0.00000 -0.07786 -0.07786 2.48309 R14 2.02201 0.00240 0.00000 0.00623 0.00623 2.02823 R15 2.02201 0.00207 0.00000 0.00537 0.00537 2.02737 A1 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A2 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A3 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A4 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A5 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A6 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 A7 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A8 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A9 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A10 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A11 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A12 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A13 1.91063 -0.00370 0.00000 -0.02206 -0.02229 1.88835 A14 1.91063 0.00010 0.00000 0.00712 0.00694 1.91758 A15 1.91063 0.00642 0.00000 0.03357 0.03342 1.94405 A16 1.91063 -0.00038 0.00000 -0.02152 -0.02158 1.88905 A17 1.91063 0.00026 0.00000 0.01134 0.01150 1.92214 A18 1.91063 -0.00270 0.00000 -0.00845 -0.00872 1.90191 A19 2.09440 -0.01010 0.00000 -0.04828 -0.04844 2.04596 A20 2.09440 0.01334 0.00000 0.05708 0.05692 2.15131 A21 2.09440 -0.00324 0.00000 -0.00880 -0.00896 2.08543 A22 2.09440 0.00259 0.00000 0.01492 0.01492 2.10931 A23 2.09440 0.00426 0.00000 0.02455 0.02455 2.11894 A24 2.09440 -0.00685 0.00000 -0.03947 -0.03947 2.05493 D1 0.00000 0.00054 0.00000 0.00717 0.00695 0.00696 D2 -3.14159 0.00060 0.00000 0.00865 0.00843 -3.13316 D3 -3.14159 0.00142 0.00000 0.04112 0.04133 -3.10026 D4 0.00000 0.00148 0.00000 0.04260 0.04281 0.04281 D5 2.61799 -0.00041 0.00000 0.03844 0.03829 2.65628 D6 0.52360 0.00155 0.00000 0.06303 0.06303 0.58663 D7 -1.57080 0.00199 0.00000 0.06254 0.06224 -1.50856 D8 -0.52360 -0.00129 0.00000 0.00449 0.00464 -0.51896 D9 -2.61799 0.00068 0.00000 0.02908 0.02938 -2.58861 D10 1.57080 0.00111 0.00000 0.02859 0.02859 1.59938 D11 -1.04720 0.00199 0.00000 0.02093 0.02064 -1.02655 D12 1.04720 -0.00068 0.00000 -0.01457 -0.01479 1.03241 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.04720 0.00267 0.00000 0.03550 0.03544 1.08263 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.04720 0.00068 0.00000 0.01457 0.01479 -1.03241 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00267 0.00000 -0.03550 -0.03544 -1.08263 D19 1.04720 -0.00199 0.00000 -0.02093 -0.02064 1.02655 D20 1.57080 -0.00199 0.00000 -0.06254 -0.06224 1.50856 D21 -1.57080 -0.00111 0.00000 -0.02859 -0.02859 -1.59938 D22 -0.52360 -0.00155 0.00000 -0.06303 -0.06304 -0.58663 D23 2.61799 -0.00068 0.00000 -0.02908 -0.02938 2.58861 D24 -2.61799 0.00041 0.00000 -0.03844 -0.03829 -2.65628 D25 0.52360 0.00129 0.00000 -0.00449 -0.00464 0.51896 D26 0.00000 -0.00148 0.00000 -0.04259 -0.04281 -0.04281 D27 3.14159 -0.00142 0.00000 -0.04112 -0.04133 3.10026 D28 3.14159 -0.00060 0.00000 -0.00865 -0.00843 3.13316 D29 0.00000 -0.00054 0.00000 -0.00717 -0.00696 -0.00696 Item Value Threshold Converged? Maximum Force 0.043056 0.000450 NO RMS Force 0.008787 0.000300 NO Maximum Displacement 0.148742 0.001800 NO RMS Displacement 0.045769 0.001200 NO Predicted change in Energy=-7.325609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652127 3.029543 -0.443810 2 1 0 0.273583 3.553606 -0.590323 3 6 0 -1.789073 3.672276 -0.588146 4 1 0 -1.814079 4.710807 -0.856128 5 1 0 -2.726932 3.172012 -0.439428 6 6 0 -0.567835 1.545071 -0.116037 7 1 0 -1.436971 1.262912 0.464254 8 1 0 0.315377 1.343994 0.477052 9 6 0 -0.492003 0.682449 -1.407936 10 1 0 -1.375214 0.883526 -2.001025 11 1 0 0.377133 0.964608 -1.988227 12 6 0 -0.407711 -0.802022 -1.080163 13 1 0 -1.333421 -1.326086 -0.933650 14 6 0 0.729235 -1.444756 -0.935827 15 1 0 1.667094 -0.944491 -1.084544 16 1 0 0.754241 -2.483287 -0.667843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073801 0.000000 3 C 1.313996 2.066069 0.000000 4 H 2.084896 2.401687 1.072841 0.000000 5 H 2.079696 3.028445 1.073294 1.837071 0.000000 6 C 1.522562 2.228709 2.497861 3.481773 2.722722 7 H 2.135777 3.047196 2.652651 3.711280 2.474935 8 H 2.150610 2.454266 3.314250 4.200879 3.665682 9 C 2.542445 3.081908 3.360582 4.275517 3.482936 10 H 2.748301 3.440631 3.153511 4.018889 3.082676 11 H 2.776428 2.944108 3.739537 4.485205 4.111767 12 C 3.891732 4.435719 4.708459 5.693799 4.645673 13 H 4.435719 5.148955 5.030966 6.056494 4.734872 14 C 4.708459 5.030966 5.713735 6.660762 5.788441 15 H 4.645673 4.734872 5.788441 6.644783 6.055514 16 H 5.693799 6.056494 6.660762 7.641119 6.644783 6 7 8 9 10 6 C 0.000000 7 H 1.082473 0.000000 8 H 1.082705 1.754269 0.000000 9 C 1.555272 2.176005 2.154688 0.000000 10 H 2.154688 2.495064 3.034962 1.082705 0.000000 11 H 2.176005 3.065064 2.495064 1.082473 1.754269 12 C 2.542445 2.776428 2.748301 1.522562 2.150610 13 H 3.081908 2.944108 3.440631 2.228709 2.454266 14 C 3.360582 3.739537 3.153511 2.497861 3.314250 15 H 3.482936 4.111767 3.082676 2.722722 3.665682 16 H 4.275517 4.485205 4.018889 3.481773 4.200879 11 12 13 14 15 11 H 0.000000 12 C 2.135777 0.000000 13 H 3.047196 1.073801 0.000000 14 C 2.652651 1.313996 2.066069 0.000000 15 H 2.474935 2.079696 3.028445 1.073294 0.000000 16 H 3.711280 2.084896 2.401687 1.072841 1.837071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867189 0.544994 0.054584 2 1 0 2.030926 1.483489 0.550028 3 6 0 2.836398 -0.341197 0.011165 4 1 0 3.788994 -0.150617 0.466386 5 1 0 2.699253 -1.283070 -0.484848 6 6 0 0.483477 0.298523 -0.530897 7 1 0 0.572125 -0.379311 -1.370201 8 1 0 0.059595 1.228055 -0.889425 9 6 0 -0.483477 -0.298523 0.530897 10 1 0 -0.059595 -1.228055 0.889425 11 1 0 -0.572125 0.379311 1.370201 12 6 0 -1.867189 -0.544994 -0.054584 13 1 0 -2.030926 -1.483489 -0.550028 14 6 0 -2.836398 0.341197 -0.011165 15 1 0 -2.699253 1.283070 0.484847 16 1 0 -3.788994 0.150618 -0.466387 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6933534 1.4502583 1.4100083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1884192225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690191658 A.U. after 12 cycles Convg = 0.6738D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601367 -0.006878374 0.000129756 2 1 0.002311093 -0.001171237 -0.000911543 3 6 0.000725660 0.001074293 0.000427738 4 1 -0.002371711 0.000237773 0.000362109 5 1 -0.002475485 0.001904806 -0.000464801 6 6 0.002172206 0.006567011 -0.002070766 7 1 -0.000461060 -0.002594657 0.000090055 8 1 -0.000347911 -0.000416368 0.001513770 9 6 -0.002172212 -0.006567021 0.002070740 10 1 0.000347912 0.000416375 -0.001513769 11 1 0.000461059 0.002594658 -0.000090055 12 6 -0.000601369 0.006878377 -0.000129729 13 1 -0.002311095 0.001171232 0.000911522 14 6 -0.000725655 -0.001074267 -0.000427640 15 1 0.002475488 -0.001904817 0.000464762 16 1 0.002371710 -0.000237784 -0.000362150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006878377 RMS 0.002367788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005104009 RMS 0.001802281 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.40D-03 DEPred=-7.33D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0249D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01260 Eigenvalues --- 0.02680 0.02681 0.02681 0.02722 0.04106 Eigenvalues --- 0.04108 0.05333 0.05364 0.08933 0.08970 Eigenvalues --- 0.12613 0.12815 0.14437 0.15994 0.15996 Eigenvalues --- 0.16000 0.16000 0.16028 0.20810 0.21975 Eigenvalues --- 0.22001 0.22482 0.27640 0.28519 0.28753 Eigenvalues --- 0.36760 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37357 Eigenvalues --- 0.53930 0.62943 RFO step: Lambda=-2.10040982D-03 EMin= 2.34382137D-03 Quartic linear search produced a step of 0.05845. Iteration 1 RMS(Cart)= 0.08375050 RMS(Int)= 0.00261962 Iteration 2 RMS(Cart)= 0.00337788 RMS(Int)= 0.00002789 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R2 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R3 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R4 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 R5 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R6 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R7 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R8 2.93904 -0.00148 0.00169 -0.00451 -0.00282 2.93622 R9 2.04602 0.00062 0.00140 0.00252 0.00392 2.04994 R10 2.04558 0.00109 0.00138 0.00383 0.00520 2.05078 R11 2.87723 -0.00455 -0.00193 -0.01760 -0.01953 2.85770 R12 2.02919 0.00155 0.00042 0.00455 0.00497 2.03416 R13 2.48309 0.00510 -0.00455 0.00725 0.00270 2.48580 R14 2.02823 0.00121 0.00036 0.00359 0.00395 2.03218 R15 2.02737 0.00019 0.00031 0.00072 0.00103 2.02841 A1 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A2 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A3 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A4 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A5 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A6 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 A7 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A8 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A9 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A10 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A11 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A12 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A13 1.88835 0.00079 -0.00130 0.00101 -0.00032 1.88803 A14 1.91758 -0.00090 0.00041 -0.00983 -0.00945 1.90813 A15 1.94405 -0.00169 0.00195 -0.00553 -0.00357 1.94048 A16 1.88905 -0.00072 -0.00126 -0.00886 -0.01021 1.87885 A17 1.92214 0.00038 0.00067 0.00334 0.00401 1.92615 A18 1.90191 0.00214 -0.00051 0.01946 0.01894 1.92084 A19 2.04596 -0.00356 -0.00283 -0.02162 -0.02448 2.02148 A20 2.15131 0.00308 0.00333 0.01628 0.01958 2.17090 A21 2.08543 0.00049 -0.00052 0.00570 0.00515 2.09058 A22 2.10931 0.00234 0.00087 0.01551 0.01636 2.12568 A23 2.11894 0.00124 0.00143 0.00866 0.01008 2.12902 A24 2.05493 -0.00358 -0.00231 -0.02418 -0.02650 2.02843 D1 0.00696 -0.00026 0.00041 -0.00549 -0.00504 0.00192 D2 -3.13316 0.00003 0.00049 0.00521 0.00575 -3.12741 D3 -3.10026 -0.00037 0.00242 -0.01812 -0.01575 -3.11600 D4 0.04281 -0.00007 0.00250 -0.00742 -0.00496 0.03785 D5 2.65628 0.00104 0.00224 0.13792 0.14021 2.79649 D6 0.58663 0.00041 0.00368 0.13497 0.13867 0.72530 D7 -1.50856 0.00026 0.00364 0.13508 0.13874 -1.36982 D8 -0.51896 0.00122 0.00027 0.15078 0.15104 -0.36792 D9 -2.58861 0.00058 0.00172 0.14782 0.14950 -2.43911 D10 1.59938 0.00044 0.00167 0.14793 0.14957 1.74895 D11 -1.02655 -0.00006 0.00121 0.00137 0.00255 -1.02401 D12 1.03241 -0.00098 -0.00086 -0.01425 -0.01511 1.01730 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.08263 0.00092 0.00207 0.01562 0.01766 1.10029 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.03241 0.00098 0.00086 0.01425 0.01511 -1.01730 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.08263 -0.00092 -0.00207 -0.01562 -0.01766 -1.10029 D19 1.02655 0.00006 -0.00121 -0.00137 -0.00255 1.02401 D20 1.50856 -0.00026 -0.00364 -0.13508 -0.13874 1.36982 D21 -1.59938 -0.00044 -0.00167 -0.14793 -0.14957 -1.74895 D22 -0.58663 -0.00041 -0.00368 -0.13497 -0.13867 -0.72530 D23 2.58861 -0.00058 -0.00172 -0.14782 -0.14950 2.43911 D24 -2.65628 -0.00104 -0.00224 -0.13792 -0.14021 -2.79649 D25 0.51896 -0.00122 -0.00027 -0.15078 -0.15104 0.36792 D26 -0.04281 0.00007 -0.00250 0.00742 0.00496 -0.03785 D27 3.10026 0.00037 -0.00242 0.01812 0.01575 3.11600 D28 3.13316 -0.00003 -0.00049 -0.00522 -0.00575 3.12741 D29 -0.00696 0.00026 -0.00041 0.00549 0.00504 -0.00192 Item Value Threshold Converged? Maximum Force 0.005104 0.000450 NO RMS Force 0.001802 0.000300 NO Maximum Displacement 0.199610 0.001800 NO RMS Displacement 0.083794 0.001200 NO Predicted change in Energy=-1.396266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690095 3.020082 -0.479754 2 1 0 0.249613 3.498533 -0.695952 3 6 0 -1.807604 3.709560 -0.558123 4 1 0 -1.817656 4.746466 -0.835404 5 1 0 -2.762675 3.267650 -0.336746 6 6 0 -0.615627 1.551689 -0.126038 7 1 0 -1.515633 1.249388 0.399622 8 1 0 0.227399 1.363857 0.530297 9 6 0 -0.444211 0.675832 -1.397934 10 1 0 -1.287237 0.863663 -2.054269 11 1 0 0.455796 0.978132 -1.923594 12 6 0 -0.369743 -0.792561 -1.044219 13 1 0 -1.309451 -1.271012 -0.828021 14 6 0 0.747766 -1.482040 -0.965850 15 1 0 1.702838 -1.040130 -1.187227 16 1 0 0.757819 -2.518946 -0.688569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076433 0.000000 3 C 1.315426 2.072599 0.000000 4 H 2.092435 2.418757 1.073387 0.000000 5 H 2.092207 3.042403 1.075386 1.824450 0.000000 6 C 1.512230 2.205367 2.502782 3.486356 2.756581 7 H 2.142468 3.061867 2.656119 3.721029 2.484096 8 H 2.145945 2.461914 3.290625 4.182037 3.649210 9 C 2.529629 2.990286 3.430398 4.332765 3.635783 10 H 2.736022 3.339082 3.257048 4.104039 3.302417 11 H 2.750872 2.811056 3.801077 4.533550 4.256587 12 C 3.867492 4.349526 4.751087 5.728951 4.765707 13 H 4.349527 5.019630 5.012694 6.038905 4.790894 14 C 4.751087 5.012694 5.800764 6.737410 5.939572 15 H 4.765707 4.790894 5.939572 6.782503 6.262674 16 H 5.728952 6.038905 6.737410 7.709789 6.782503 6 7 8 9 10 6 C 0.000000 7 H 1.085226 0.000000 8 H 1.084780 1.751668 0.000000 9 C 1.553779 2.169820 2.154650 0.000000 10 H 2.154650 2.494500 3.037153 1.084780 0.000000 11 H 2.169820 3.058994 2.494500 1.085226 1.751668 12 C 2.529629 2.750872 2.736022 1.512230 2.145945 13 H 2.990286 2.811056 3.339082 2.205367 2.461914 14 C 3.430398 3.801077 3.257049 2.502782 3.290625 15 H 3.635783 4.256587 3.302418 2.756581 3.649210 16 H 4.332766 4.533551 4.104039 3.486356 4.182037 11 12 13 14 15 11 H 0.000000 12 C 2.142468 0.000000 13 H 3.061867 1.076433 0.000000 14 C 2.656119 1.315426 2.072600 0.000000 15 H 2.484095 2.092207 3.042403 1.075386 0.000000 16 H 3.721029 2.092435 2.418757 1.073387 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.861907 -0.521911 0.016852 2 1 0 1.958806 -1.530252 -0.347245 3 6 0 2.883889 0.302463 -0.062566 4 1 0 3.824294 0.003186 -0.484740 5 1 0 2.826922 1.312311 0.302698 6 6 0 0.505149 -0.149226 0.571064 7 1 0 0.591380 0.722778 1.211290 8 1 0 0.107060 -0.960137 1.171644 9 6 0 -0.505149 0.149226 -0.571063 10 1 0 -0.107060 0.960137 -1.171644 11 1 0 -0.591380 -0.722778 -1.211289 12 6 0 -1.861907 0.521911 -0.016852 13 1 0 -1.958806 1.530252 0.347245 14 6 0 -2.883889 -0.302463 0.062565 15 1 0 -2.826922 -1.312310 -0.302699 16 1 0 -3.824295 -0.003186 0.484739 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4802800 1.4146249 1.3897488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8222171645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691742972 A.U. after 12 cycles Convg = 0.7497D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001004040 -0.001589992 0.001032026 2 1 -0.000107915 -0.000243297 -0.001123864 3 6 -0.001144730 0.000910499 0.000987602 4 1 0.000083185 -0.000041774 -0.000197555 5 1 0.000292745 0.000024285 -0.000295918 6 6 -0.000722212 0.000525323 0.000524086 7 1 0.000138197 0.000003949 -0.000610767 8 1 -0.000427534 0.000476818 0.000186173 9 6 0.000722219 -0.000525308 -0.000524059 10 1 0.000427533 -0.000476827 -0.000186171 11 1 -0.000138195 -0.000003951 0.000610768 12 6 -0.001004047 0.001589980 -0.001032076 13 1 0.000107920 0.000243303 0.001123892 14 6 0.001144720 -0.000910518 -0.000987684 15 1 -0.000292742 -0.000024276 0.000295955 16 1 -0.000083182 0.000041785 0.000197592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589992 RMS 0.000682545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001091757 RMS 0.000381387 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-1.40D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 1.11D+00 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.01259 0.01306 Eigenvalues --- 0.02681 0.02682 0.02699 0.02742 0.04087 Eigenvalues --- 0.04106 0.05382 0.05453 0.08923 0.09102 Eigenvalues --- 0.12602 0.12793 0.15609 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.20607 0.21949 Eigenvalues --- 0.22001 0.22554 0.27235 0.28519 0.28992 Eigenvalues --- 0.37106 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37301 0.37369 Eigenvalues --- 0.53930 0.62014 RFO step: Lambda=-8.48792108D-04 EMin= 1.67934490D-03 Quartic linear search produced a step of 0.61291. Iteration 1 RMS(Cart)= 0.10832668 RMS(Int)= 0.00796148 Iteration 2 RMS(Cart)= 0.00865573 RMS(Int)= 0.00005189 Iteration 3 RMS(Cart)= 0.00005178 RMS(Int)= 0.00003134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R2 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R3 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R4 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 R5 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R6 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R7 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R8 2.93622 0.00055 -0.00173 0.00455 0.00282 2.93903 R9 2.04994 -0.00030 0.00240 -0.00219 0.00022 2.05015 R10 2.05078 -0.00041 0.00319 -0.00313 0.00006 2.05084 R11 2.85770 -0.00101 -0.01197 0.00165 -0.01032 2.84738 R12 2.03416 0.00002 0.00305 -0.00168 0.00137 2.03553 R13 2.48580 0.00109 0.00166 0.00018 0.00184 2.48763 R14 2.03218 -0.00033 0.00242 -0.00271 -0.00029 2.03190 R15 2.02841 0.00001 0.00063 -0.00024 0.00039 2.02880 A1 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A2 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A3 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A4 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A5 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A6 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 A7 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A8 1.92615 -0.00026 0.00246 -0.00683 -0.00438 1.92177 A9 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A10 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A11 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A12 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A13 1.88803 0.00017 -0.00020 0.00045 0.00024 1.88827 A14 1.90813 0.00005 -0.00579 0.00610 0.00030 1.90844 A15 1.94048 -0.00008 -0.00219 0.00122 -0.00096 1.93952 A16 1.87885 0.00003 -0.00626 0.00518 -0.00112 1.87772 A17 1.92615 -0.00026 0.00246 -0.00684 -0.00438 1.92177 A18 1.92084 0.00009 0.01161 -0.00578 0.00583 1.92667 A19 2.02148 -0.00017 -0.01500 0.00737 -0.00772 2.01376 A20 2.17090 0.00039 0.01200 -0.00395 0.00797 2.17887 A21 2.09058 -0.00022 0.00316 -0.00399 -0.00092 2.08967 A22 2.12568 0.00000 0.01003 -0.00605 0.00393 2.12960 A23 2.12902 -0.00010 0.00618 -0.00431 0.00182 2.13084 A24 2.02843 0.00010 -0.01624 0.01060 -0.00570 2.02273 D1 0.00192 0.00005 -0.00309 -0.00175 -0.00483 -0.00291 D2 -3.12741 -0.00033 0.00352 -0.02654 -0.02301 3.13276 D3 -3.11600 0.00028 -0.00965 0.02860 0.01894 -3.09706 D4 0.03785 -0.00010 -0.00304 0.00380 0.00075 0.03861 D5 2.79649 0.00056 0.08593 0.13651 0.22245 3.01895 D6 0.72530 0.00062 0.08499 0.13795 0.22294 0.94824 D7 -1.36982 0.00064 0.08503 0.14111 0.22615 -1.14367 D8 -0.36792 0.00033 0.09257 0.10711 0.19968 -0.16824 D9 -2.43911 0.00040 0.09163 0.10856 0.20017 -2.23894 D10 1.74895 0.00041 0.09167 0.11171 0.20338 1.95233 D11 -1.02401 -0.00026 0.00156 -0.00741 -0.00586 -1.02987 D12 1.01730 -0.00010 -0.00926 0.00235 -0.00689 1.01040 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.10029 -0.00016 0.01082 -0.00977 0.00104 1.10133 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01730 0.00010 0.00926 -0.00235 0.00689 -1.01040 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10029 0.00016 -0.01082 0.00977 -0.00104 -1.10133 D19 1.02401 0.00026 -0.00156 0.00741 0.00586 1.02987 D20 1.36982 -0.00064 -0.08503 -0.14111 -0.22615 1.14367 D21 -1.74895 -0.00041 -0.09167 -0.11171 -0.20338 -1.95233 D22 -0.72530 -0.00062 -0.08499 -0.13795 -0.22294 -0.94824 D23 2.43911 -0.00040 -0.09163 -0.10855 -0.20017 2.23894 D24 -2.79649 -0.00056 -0.08593 -0.13651 -0.22245 -3.01895 D25 0.36792 -0.00033 -0.09257 -0.10711 -0.19968 0.16824 D26 -0.03785 0.00010 0.00304 -0.00380 -0.00075 -0.03861 D27 3.11600 -0.00028 0.00965 -0.02860 -0.01894 3.09706 D28 3.12741 0.00033 -0.00352 0.02655 0.02301 -3.13276 D29 -0.00192 -0.00005 0.00309 0.00175 0.00482 0.00291 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.287786 0.001800 NO RMS Displacement 0.114126 0.001200 NO Predicted change in Energy=-8.595384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735731 3.015486 -0.515449 2 1 0 0.196801 3.439631 -0.848242 3 6 0 -1.823592 3.756687 -0.506187 4 1 0 -1.816798 4.783474 -0.819659 5 1 0 -2.774967 3.368842 -0.189028 6 6 0 -0.684880 1.556649 -0.141863 7 1 0 -1.627962 1.245282 0.295666 8 1 0 0.091028 1.387741 0.597348 9 6 0 -0.374958 0.670872 -1.382110 10 1 0 -1.150866 0.839780 -2.121321 11 1 0 0.568124 0.982239 -1.819639 12 6 0 -0.324107 -0.787965 -1.008525 13 1 0 -1.256638 -1.212111 -0.675731 14 6 0 0.763754 -1.529167 -1.017785 15 1 0 1.715130 -1.141321 -1.334944 16 1 0 0.756960 -2.555954 -0.704312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077157 0.000000 3 C 1.316399 2.073526 0.000000 4 H 2.094525 2.421014 1.073593 0.000000 5 H 2.095208 3.044828 1.075234 1.821255 0.000000 6 C 1.506771 2.195895 2.503910 3.486122 2.766719 7 H 2.141870 3.074647 2.643558 3.714622 2.461718 8 H 2.138083 2.512205 3.239671 4.144722 3.571705 9 C 2.525564 2.877143 3.519665 4.394173 3.802964 10 H 2.735847 3.193143 3.401406 4.206009 3.573180 11 H 2.745004 2.668384 3.891404 4.597522 4.419392 12 C 3.857304 4.262582 4.811929 5.771026 4.894623 13 H 4.262582 4.876571 5.003912 6.023416 4.850498 14 C 4.811929 5.003912 5.907313 6.822605 6.099170 15 H 4.894623 4.850498 6.099170 6.916880 6.466503 16 H 5.771025 6.023415 6.822605 7.778479 6.916880 6 7 8 9 10 6 C 0.000000 7 H 1.085258 0.000000 8 H 1.084895 1.751067 0.000000 9 C 1.555270 2.171382 2.156223 0.000000 10 H 2.156223 2.496774 3.038704 1.084895 0.000000 11 H 2.171382 3.060474 2.496774 1.085258 1.751067 12 C 2.525564 2.745004 2.735847 1.506771 2.138083 13 H 2.877143 2.668383 3.193143 2.195895 2.512205 14 C 3.519664 3.891404 3.401406 2.503910 3.239671 15 H 3.802963 4.419392 3.573179 2.766719 3.571705 16 H 4.394172 4.597521 4.206008 3.486122 4.144722 11 12 13 14 15 11 H 0.000000 12 C 2.141870 0.000000 13 H 3.074647 1.077157 0.000000 14 C 2.643558 1.316399 2.073526 0.000000 15 H 2.461718 2.095208 3.044828 1.075234 0.000000 16 H 3.714622 2.094525 2.421014 1.073593 1.821255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864752 0.464352 -0.163637 2 1 0 1.887798 1.539645 -0.104640 3 6 0 2.941380 -0.229348 0.140596 4 1 0 3.855837 0.242147 0.447296 5 1 0 2.956961 -1.303784 0.102200 6 6 0 0.535836 -0.133053 -0.547625 7 1 0 0.632931 -1.202699 -0.703234 8 1 0 0.185525 0.302951 -1.477238 9 6 0 -0.535836 0.133053 0.547625 10 1 0 -0.185525 -0.302951 1.477238 11 1 0 -0.632932 1.202699 0.703235 12 6 0 -1.864752 -0.464352 0.163637 13 1 0 -1.887798 -1.539645 0.104640 14 6 0 -2.941380 0.229348 -0.140596 15 1 0 -2.956961 1.303784 -0.102201 16 1 0 -3.855836 -0.242147 -0.447298 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5878299 1.3742048 1.3586205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3158343256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 833310 trying DSYEV. SCF Done: E(RHF) = -231.692433376 A.U. after 12 cycles Convg = 0.6929D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001013609 0.000572307 -0.002050987 2 1 -0.000169203 0.000297974 0.000488017 3 6 -0.000796106 0.000283751 -0.000116388 4 1 0.000831347 0.000066299 0.000568171 5 1 0.000620743 -0.000500148 0.000073904 6 6 0.000415298 -0.001602175 0.000716519 7 1 0.000045861 0.000631403 -0.000446651 8 1 0.000313185 -0.000037012 0.000307369 9 6 -0.000415316 0.001602146 -0.000716574 10 1 -0.000313183 0.000037029 -0.000307372 11 1 -0.000045863 -0.000631402 0.000446650 12 6 0.001013636 -0.000572275 0.002051096 13 1 0.000169188 -0.000297990 -0.000488070 14 6 0.000796136 -0.000283721 0.000116511 15 1 -0.000620755 0.000500132 -0.000073963 16 1 -0.000831358 -0.000066319 -0.000568230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051096 RMS 0.000717390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000972239 RMS 0.000424397 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 3 4 DE= -6.90D-04 DEPred=-8.60D-04 R= 8.03D-01 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2167D+00 Trust test= 8.03D-01 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00237 0.01265 0.01537 Eigenvalues --- 0.02681 0.02681 0.02693 0.02977 0.04107 Eigenvalues --- 0.04175 0.05384 0.05451 0.08916 0.09077 Eigenvalues --- 0.12599 0.12830 0.15806 0.15990 0.16000 Eigenvalues --- 0.16000 0.16015 0.16034 0.20592 0.21945 Eigenvalues --- 0.22003 0.22571 0.27520 0.28519 0.29020 Eigenvalues --- 0.37093 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37284 0.37394 Eigenvalues --- 0.53930 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.55364148D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97533 0.02467 Iteration 1 RMS(Cart)= 0.03528838 RMS(Int)= 0.00047683 Iteration 2 RMS(Cart)= 0.00078238 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R2 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R3 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R4 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 R5 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R6 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R7 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R8 2.93903 -0.00058 -0.00007 -0.00108 -0.00115 2.93789 R9 2.05015 0.00044 -0.00001 0.00122 0.00121 2.05136 R10 2.05084 -0.00040 0.00000 -0.00108 -0.00108 2.04976 R11 2.84738 0.00097 0.00025 0.00197 0.00223 2.84961 R12 2.03553 -0.00018 -0.00003 -0.00038 -0.00041 2.03512 R13 2.48763 -0.00062 -0.00005 -0.00153 -0.00158 2.48605 R14 2.03190 -0.00035 0.00001 -0.00109 -0.00108 2.03082 R15 2.02880 -0.00010 -0.00001 -0.00018 -0.00019 2.02861 A1 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A2 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A3 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A4 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A5 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A6 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 A7 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A8 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A9 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A10 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A11 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A12 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A13 1.88827 -0.00007 -0.00001 0.00166 0.00165 1.88992 A14 1.90844 0.00011 -0.00001 0.00046 0.00045 1.90888 A15 1.93952 0.00029 0.00002 0.00112 0.00114 1.94065 A16 1.87772 0.00018 0.00003 0.00233 0.00236 1.88008 A17 1.92177 0.00004 0.00011 0.00088 0.00099 1.92276 A18 1.92667 -0.00054 -0.00014 -0.00625 -0.00640 1.92027 A19 2.01376 0.00032 0.00019 0.00166 0.00157 2.01534 A20 2.17887 -0.00006 -0.00020 0.00125 0.00078 2.17964 A21 2.08967 -0.00023 0.00002 -0.00120 -0.00146 2.08820 A22 2.12960 -0.00050 -0.00010 -0.00288 -0.00303 2.12657 A23 2.13084 -0.00046 -0.00004 -0.00266 -0.00276 2.12807 A24 2.02273 0.00096 0.00014 0.00564 0.00572 2.02845 D1 -0.00291 -0.00028 0.00012 0.00269 0.00279 -0.00012 D2 3.13276 0.00038 0.00057 0.02276 0.02331 -3.12711 D3 -3.09706 -0.00096 -0.00047 -0.04304 -0.04349 -3.14055 D4 0.03861 -0.00030 -0.00002 -0.02297 -0.02297 0.01564 D5 3.01895 -0.00029 -0.00549 0.03740 0.03190 3.05084 D6 0.94824 -0.00020 -0.00550 0.03784 0.03233 0.98058 D7 -1.14367 -0.00032 -0.00558 0.03447 0.02888 -1.11479 D8 -0.16824 0.00035 -0.00493 0.08128 0.07637 -0.09187 D9 -2.23894 0.00044 -0.00494 0.08173 0.07681 -2.16213 D10 1.95233 0.00032 -0.00502 0.07836 0.07336 2.02568 D11 -1.02987 0.00018 0.00014 0.00285 0.00300 -1.02687 D12 1.01040 0.00041 0.00017 0.00682 0.00699 1.01739 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10133 -0.00023 -0.00003 -0.00396 -0.00399 1.09733 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01040 -0.00041 -0.00017 -0.00682 -0.00699 -1.01739 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10133 0.00023 0.00003 0.00396 0.00399 -1.09733 D19 1.02987 -0.00018 -0.00014 -0.00285 -0.00300 1.02687 D20 1.14367 0.00032 0.00558 -0.03447 -0.02888 1.11479 D21 -1.95233 -0.00032 0.00502 -0.07836 -0.07336 -2.02568 D22 -0.94824 0.00020 0.00550 -0.03784 -0.03233 -0.98057 D23 2.23894 -0.00044 0.00494 -0.08173 -0.07681 2.16213 D24 -3.01895 0.00029 0.00549 -0.03740 -0.03189 -3.05084 D25 0.16824 -0.00035 0.00493 -0.08128 -0.07637 0.09187 D26 -0.03861 0.00030 0.00002 0.02297 0.02297 -0.01564 D27 3.09706 0.00096 0.00047 0.04304 0.04349 3.14055 D28 -3.13276 -0.00038 -0.00057 -0.02277 -0.02331 3.12711 D29 0.00291 0.00028 -0.00012 -0.00269 -0.00279 0.00012 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.074196 0.001800 NO RMS Displacement 0.035112 0.001200 NO Predicted change in Energy=-1.380352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754320 3.018533 -0.545005 2 1 0 0.176858 3.439064 -0.885385 3 6 0 -1.830713 3.773447 -0.498193 4 1 0 -1.813059 4.806149 -0.790764 5 1 0 -2.774741 3.394032 -0.152138 6 6 0 -0.703641 1.563514 -0.152243 7 1 0 -1.658646 1.256771 0.260580 8 1 0 0.051765 1.408203 0.611711 9 6 0 -0.356197 0.664006 -1.371729 10 1 0 -1.111603 0.819317 -2.135683 11 1 0 0.598808 0.970749 -1.784552 12 6 0 -0.305517 -0.791012 -0.978967 13 1 0 -1.236696 -1.211544 -0.638588 14 6 0 0.770875 -1.545926 -1.025780 15 1 0 1.714903 -1.166511 -1.371835 16 1 0 0.753222 -2.578629 -0.733209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.315563 2.071731 0.000000 4 H 2.092104 2.416122 1.073492 0.000000 5 H 2.092234 3.041646 1.074662 1.823938 0.000000 6 C 1.507948 2.197831 2.504750 3.486144 2.764100 7 H 2.137890 3.073225 2.634198 3.705031 2.446198 8 H 2.140310 2.526131 3.220246 4.121959 3.537812 9 C 2.527008 2.867337 3.550476 4.429144 3.845751 10 H 2.737600 3.175917 3.453313 4.265639 3.650977 11 H 2.749700 2.660662 3.925863 4.638428 4.462948 12 C 3.860360 4.258519 4.836491 5.799683 4.929026 13 H 4.258520 4.866949 5.022220 6.047147 4.879912 14 C 4.836491 5.022220 5.944942 6.861546 6.143112 15 H 4.929027 4.879912 6.143112 6.961094 6.514838 16 H 5.799683 6.047147 6.861546 7.818188 6.961095 6 7 8 9 10 6 C 0.000000 7 H 1.084688 0.000000 8 H 1.085535 1.752635 0.000000 9 C 1.554663 2.170755 2.157382 0.000000 10 H 2.157382 2.496538 3.041116 1.085535 0.000000 11 H 2.170755 3.059489 2.496538 1.084688 1.752635 12 C 2.527008 2.749700 2.737600 1.507948 2.140310 13 H 2.867338 2.660663 3.175918 2.197831 2.526131 14 C 3.550476 3.925863 3.453313 2.504750 3.220246 15 H 3.845751 4.462948 3.650977 2.764100 3.537812 16 H 4.429145 4.638428 4.265640 3.486144 4.121959 11 12 13 14 15 11 H 0.000000 12 C 2.137890 0.000000 13 H 3.073225 1.076939 0.000000 14 C 2.634198 1.315563 2.071731 0.000000 15 H 2.446198 2.092234 3.041646 1.074662 0.000000 16 H 3.705031 2.092104 2.416122 1.073492 1.823938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869587 0.447433 0.173326 2 1 0 -1.886398 1.523830 0.203078 3 6 0 -2.961102 -0.211709 -0.150455 4 1 0 -3.878757 0.291795 -0.388736 5 1 0 -2.987636 -1.285679 -0.178427 6 6 0 -0.547332 -0.190257 0.518145 7 1 0 -0.652608 -1.269341 0.550450 8 1 0 -0.217398 0.139035 1.498501 9 6 0 0.547332 0.190257 -0.518145 10 1 0 0.217398 -0.139035 -1.498501 11 1 0 0.652608 1.269341 -0.550450 12 6 0 1.869587 -0.447433 -0.173325 13 1 0 1.886399 -1.523830 -0.203079 14 6 0 2.961102 0.211709 0.150454 15 1 0 2.987636 1.285679 0.178427 16 1 0 3.878757 -0.291795 0.388735 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0434421 1.3612742 1.3434150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0734242239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692495375 A.U. after 12 cycles Convg = 0.4025D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117027 0.000597967 0.001625137 2 1 -0.000095766 -0.000148938 -0.000569144 3 6 -0.000738947 0.000641320 0.000587671 4 1 0.000058438 -0.000200107 -0.000407405 5 1 -0.000083906 -0.000195794 -0.000358757 6 6 -0.000029587 -0.000795084 -0.001597628 7 1 -0.000047488 0.000022937 0.000014067 8 1 0.000074194 0.000397087 -0.000028637 9 6 0.000029605 0.000795111 0.001597680 10 1 -0.000074194 -0.000397104 0.000028640 11 1 0.000047490 -0.000022936 -0.000014065 12 6 -0.001117058 -0.000597999 -0.001625252 13 1 0.000095780 0.000148952 0.000569195 14 6 0.000738925 -0.000641337 -0.000587747 15 1 0.000083917 0.000195805 0.000358796 16 1 -0.000058429 0.000200119 0.000407448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625252 RMS 0.000633797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000903010 RMS 0.000318850 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 4 5 DE= -6.20D-05 DEPred=-1.38D-04 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.15D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01781 Eigenvalues --- 0.02628 0.02681 0.02682 0.03649 0.04107 Eigenvalues --- 0.04374 0.05378 0.05436 0.08929 0.09079 Eigenvalues --- 0.12603 0.12961 0.15097 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.20644 0.21952 Eigenvalues --- 0.22000 0.22768 0.27098 0.28519 0.28986 Eigenvalues --- 0.37096 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37281 0.37344 Eigenvalues --- 0.53930 0.62823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.99866600D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64485 0.34091 0.01425 Iteration 1 RMS(Cart)= 0.01230864 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00010731 RMS(Int)= 0.00001764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R2 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R3 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R4 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 R5 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R6 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R7 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R8 2.93789 -0.00045 0.00037 -0.00212 -0.00176 2.93613 R9 2.05136 -0.00003 -0.00043 0.00040 -0.00003 2.05133 R10 2.04976 0.00004 0.00038 -0.00044 -0.00006 2.04970 R11 2.84961 0.00043 -0.00064 0.00258 0.00194 2.85155 R12 2.03512 0.00004 0.00013 -0.00014 -0.00002 2.03510 R13 2.48605 0.00076 0.00053 0.00077 0.00131 2.48736 R14 2.03082 0.00003 0.00039 -0.00033 0.00006 2.03087 R15 2.02861 -0.00008 0.00006 -0.00027 -0.00021 2.02840 A1 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A2 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A3 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A4 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A5 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A6 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 A7 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A8 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A9 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A10 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A11 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A12 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A13 1.88992 -0.00002 -0.00059 0.00132 0.00073 1.89065 A14 1.90888 -0.00028 -0.00016 -0.00033 -0.00049 1.90839 A15 1.94065 0.00090 -0.00039 0.00298 0.00259 1.94324 A16 1.88008 0.00017 -0.00082 0.00113 0.00031 1.88039 A17 1.92276 -0.00057 -0.00029 -0.00209 -0.00238 1.92038 A18 1.92027 -0.00022 0.00219 -0.00299 -0.00080 1.91947 A19 2.01534 0.00007 -0.00045 0.00105 0.00066 2.01600 A20 2.17964 -0.00015 -0.00039 -0.00076 -0.00109 2.17855 A21 2.08820 0.00008 0.00053 -0.00029 0.00030 2.08850 A22 2.12657 0.00000 0.00102 -0.00129 -0.00027 2.12630 A23 2.12807 -0.00016 0.00096 -0.00187 -0.00092 2.12715 A24 2.02845 0.00017 -0.00195 0.00323 0.00128 2.02973 D1 -0.00012 0.00012 -0.00092 -0.00211 -0.00302 -0.00314 D2 -3.12711 -0.00059 -0.00795 -0.00797 -0.01591 3.14016 D3 -3.14055 0.00060 0.01517 -0.00100 0.01417 -3.12638 D4 0.01564 -0.00011 0.00815 -0.00686 0.00128 0.01691 D5 3.05084 0.00007 -0.01450 0.00396 -0.01053 3.04031 D6 0.98058 0.00036 -0.01466 0.00570 -0.00895 0.97162 D7 -1.11479 0.00017 -0.01348 0.00350 -0.00998 -1.12477 D8 -0.09187 -0.00039 -0.02997 0.00289 -0.02708 -0.11895 D9 -2.16213 -0.00011 -0.03013 0.00463 -0.02551 -2.18764 D10 2.02568 -0.00029 -0.02895 0.00243 -0.02653 1.99915 D11 -1.02687 -0.00016 -0.00098 0.00012 -0.00086 -1.02772 D12 1.01739 -0.00013 -0.00238 0.00204 -0.00035 1.01704 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09733 -0.00004 0.00140 -0.00191 -0.00051 1.09682 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01739 0.00013 0.00238 -0.00204 0.00035 -1.01704 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09733 0.00004 -0.00140 0.00191 0.00051 -1.09682 D19 1.02687 0.00016 0.00098 -0.00012 0.00086 1.02773 D20 1.11479 -0.00017 0.01348 -0.00350 0.00998 1.12477 D21 -2.02568 0.00029 0.02895 -0.00243 0.02653 -1.99915 D22 -0.98057 -0.00036 0.01466 -0.00570 0.00895 -0.97162 D23 2.16213 0.00011 0.03013 -0.00463 0.02551 2.18764 D24 -3.05084 -0.00007 0.01450 -0.00396 0.01053 -3.04031 D25 0.09187 0.00039 0.02997 -0.00289 0.02708 0.11895 D26 -0.01564 0.00011 -0.00815 0.00686 -0.00128 -0.01692 D27 3.14055 -0.00060 -0.01518 0.00100 -0.01417 3.12638 D28 3.12711 0.00059 0.00795 0.00797 0.01592 -3.14016 D29 0.00012 -0.00012 0.00092 0.00211 0.00302 0.00314 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.031333 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-3.981386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747151 3.020270 -0.534561 2 1 0 0.183454 3.443403 -0.873253 3 6 0 -1.828780 3.769507 -0.499217 4 1 0 -1.814117 4.800572 -0.797269 5 1 0 -2.775490 3.382888 -0.168719 6 6 0 -0.696066 1.562097 -0.149686 7 1 0 -1.647659 1.256495 0.271687 8 1 0 0.066586 1.403614 0.606355 9 6 0 -0.363771 0.665423 -1.374287 10 1 0 -1.126424 0.823906 -2.130327 11 1 0 0.587822 0.971026 -1.795660 12 6 0 -0.312687 -0.792749 -0.989412 13 1 0 -1.243292 -1.215883 -0.650720 14 6 0 0.768942 -1.541986 -1.024755 15 1 0 1.715652 -1.155368 -1.355254 16 1 0 0.754279 -2.573052 -0.726704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076931 0.000000 3 C 1.316255 2.072518 0.000000 4 H 2.092106 2.416189 1.073380 0.000000 5 H 2.092724 3.042265 1.074692 1.824594 0.000000 6 C 1.508975 2.199185 2.505567 3.486706 2.763991 7 H 2.138189 3.073505 2.634830 3.705518 2.446939 8 H 2.139493 2.522625 3.226786 4.128744 3.549036 9 C 2.529312 2.875355 3.542221 4.419944 3.828106 10 H 2.741228 3.187127 3.439533 4.250157 3.621563 11 H 2.751713 2.669644 3.918191 4.629418 4.447008 12 C 3.864552 4.266689 4.832495 5.794519 4.916796 13 H 4.266689 4.877917 5.021938 6.045250 4.871206 14 C 4.832495 5.021938 5.936018 6.852152 6.127821 15 H 4.916796 4.871207 6.127821 6.945778 6.494151 16 H 5.794519 6.045250 6.852152 7.808454 6.945778 6 7 8 9 10 6 C 0.000000 7 H 1.084656 0.000000 8 H 1.085519 1.752793 0.000000 9 C 1.553735 2.169554 2.157098 0.000000 10 H 2.157098 2.495695 3.041177 1.085519 0.000000 11 H 2.169554 3.058233 2.495695 1.084656 1.752793 12 C 2.529312 2.751713 2.741228 1.508975 2.139493 13 H 2.875355 2.669644 3.187127 2.199185 2.522625 14 C 3.542221 3.918191 3.439533 2.505567 3.226786 15 H 3.828106 4.447008 3.621563 2.763991 3.549036 16 H 4.419944 4.629418 4.250157 3.486706 4.128744 11 12 13 14 15 11 H 0.000000 12 C 2.138189 0.000000 13 H 3.073505 1.076931 0.000000 14 C 2.634830 1.316255 2.072518 0.000000 15 H 2.446939 2.092724 3.042265 1.074692 0.000000 16 H 3.705518 2.092106 2.416189 1.073380 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870456 -0.454838 0.167952 2 1 0 1.891288 -1.531544 0.160997 3 6 0 2.956266 0.219733 -0.145889 4 1 0 3.873190 -0.272455 -0.408849 5 1 0 2.974127 1.294262 -0.151505 6 6 0 0.543866 0.167123 0.528963 7 1 0 0.648779 1.243754 0.608571 8 1 0 0.208785 -0.204643 1.492220 9 6 0 -0.543866 -0.167123 -0.528963 10 1 0 -0.208785 0.204643 -1.492220 11 1 0 -0.648779 -1.243754 -0.608571 12 6 0 -1.870456 0.454838 -0.167952 13 1 0 -1.891288 1.531544 -0.160997 14 6 0 -2.956266 -0.219733 0.145889 15 1 0 -2.974127 -1.294262 0.151504 16 1 0 -3.873190 0.272455 0.408849 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8889929 1.3636990 1.3465957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0729199832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692534140 A.U. after 12 cycles Convg = 0.4942D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007569 0.000064032 0.000116856 2 1 0.000018449 -0.000004748 0.000028838 3 6 0.000003053 -0.000159970 -0.000119341 4 1 0.000031734 -0.000010495 -0.000012949 5 1 0.000052820 0.000017235 0.000096152 6 6 -0.000106016 -0.000268089 -0.000425782 7 1 -0.000050300 0.000037073 0.000109393 8 1 -0.000008620 0.000080361 -0.000001401 9 6 0.000106014 0.000268087 0.000425780 10 1 0.000008619 -0.000080360 0.000001400 11 1 0.000050299 -0.000037074 -0.000109393 12 6 0.000007575 -0.000064029 -0.000116844 13 1 -0.000018449 0.000004748 -0.000028841 14 6 -0.000003057 0.000159965 0.000119323 15 1 -0.000052819 -0.000017233 -0.000096146 16 1 -0.000031733 0.000010497 0.000012954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425782 RMS 0.000122350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291072 RMS 0.000065920 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 4 5 6 DE= -3.88D-05 DEPred=-3.98D-05 R= 9.74D-01 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 2.4000D+00 2.2727D-01 Trust test= 9.74D-01 RLast= 7.58D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01260 0.01744 Eigenvalues --- 0.02681 0.02681 0.02807 0.03942 0.04093 Eigenvalues --- 0.04279 0.05373 0.05428 0.08590 0.08955 Eigenvalues --- 0.12619 0.13003 0.14825 0.15963 0.15998 Eigenvalues --- 0.16000 0.16000 0.16034 0.20522 0.21956 Eigenvalues --- 0.22000 0.22698 0.27379 0.28519 0.29318 Eigenvalues --- 0.37096 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37297 0.37349 Eigenvalues --- 0.53930 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.69079978D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89550 0.06142 0.04878 -0.00570 Iteration 1 RMS(Cart)= 0.00122445 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R2 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R3 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R4 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 R5 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R6 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R7 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R8 2.93613 -0.00029 0.00025 -0.00132 -0.00107 2.93506 R9 2.05133 -0.00002 -0.00005 0.00001 -0.00004 2.05129 R10 2.04970 0.00008 0.00005 0.00011 0.00017 2.04987 R11 2.85155 -0.00012 -0.00036 0.00007 -0.00028 2.85126 R12 2.03510 0.00001 0.00003 -0.00001 0.00001 2.03512 R13 2.48736 -0.00016 -0.00006 -0.00009 -0.00015 2.48721 R14 2.03087 -0.00002 0.00004 -0.00010 -0.00006 2.03081 R15 2.02840 -0.00001 0.00003 -0.00006 -0.00003 2.02837 A1 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A2 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A3 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A4 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A5 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A6 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 A7 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A8 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A9 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A10 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A11 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A12 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A13 1.89065 0.00003 -0.00015 0.00022 0.00008 1.89073 A14 1.90839 0.00009 0.00003 0.00104 0.00107 1.90946 A15 1.94324 -0.00002 -0.00032 0.00038 0.00006 1.94330 A16 1.88039 -0.00002 -0.00014 0.00000 -0.00014 1.88025 A17 1.92038 -0.00006 0.00018 -0.00124 -0.00106 1.91932 A18 1.91947 -0.00002 0.00039 -0.00039 0.00001 1.91948 A19 2.01600 0.00002 -0.00018 0.00024 0.00007 2.01607 A20 2.17855 -0.00007 0.00013 -0.00048 -0.00035 2.17820 A21 2.08850 0.00005 0.00003 0.00023 0.00026 2.08876 A22 2.12630 -0.00001 0.00018 -0.00024 -0.00006 2.12624 A23 2.12715 -0.00003 0.00023 -0.00048 -0.00026 2.12690 A24 2.02973 0.00004 -0.00041 0.00072 0.00031 2.03004 D1 -0.00314 0.00000 0.00017 -0.00052 -0.00036 -0.00349 D2 3.14016 0.00009 0.00053 0.00166 0.00219 -3.14084 D3 -3.12638 0.00001 0.00050 0.00019 0.00069 -3.12569 D4 0.01691 0.00010 0.00086 0.00238 0.00324 0.02015 D5 3.04031 -0.00004 0.00099 0.00006 0.00106 3.04137 D6 0.97162 0.00003 0.00081 0.00107 0.00188 0.97350 D7 -1.12477 0.00005 0.00109 0.00136 0.00245 -1.12232 D8 -0.11895 -0.00006 0.00068 -0.00062 0.00005 -0.11889 D9 -2.18764 0.00002 0.00050 0.00038 0.00088 -2.18676 D10 1.99915 0.00003 0.00077 0.00068 0.00145 2.00060 D11 -1.02772 -0.00006 -0.00007 -0.00116 -0.00123 -1.02896 D12 1.01704 -0.00002 -0.00030 -0.00047 -0.00077 1.01627 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.09682 -0.00004 0.00023 -0.00069 -0.00046 1.09636 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01704 0.00002 0.00030 0.00047 0.00077 -1.01627 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09682 0.00004 -0.00023 0.00069 0.00046 -1.09636 D19 1.02773 0.00006 0.00007 0.00116 0.00123 1.02896 D20 1.12477 -0.00005 -0.00109 -0.00136 -0.00245 1.12232 D21 -1.99915 -0.00003 -0.00077 -0.00068 -0.00145 -2.00060 D22 -0.97162 -0.00003 -0.00081 -0.00107 -0.00188 -0.97350 D23 2.18764 -0.00002 -0.00050 -0.00038 -0.00088 2.18676 D24 -3.04031 0.00004 -0.00099 -0.00006 -0.00106 -3.04137 D25 0.11895 0.00006 -0.00068 0.00062 -0.00005 0.11889 D26 -0.01692 -0.00010 -0.00086 -0.00238 -0.00323 -0.02015 D27 3.12638 -0.00001 -0.00050 -0.00019 -0.00069 3.12569 D28 -3.14016 -0.00009 -0.00053 -0.00166 -0.00219 3.14084 D29 0.00314 0.00000 -0.00017 0.00052 0.00036 0.00349 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004452 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.332900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747372 3.019954 -0.534696 2 1 0 0.183254 3.442582 -0.873989 3 6 0 -1.828875 3.769234 -0.499361 4 1 0 -1.813933 4.800170 -0.797791 5 1 0 -2.774982 3.383371 -0.166363 6 6 0 -0.697004 1.561837 -0.150110 7 1 0 -1.648931 1.256509 0.270935 8 1 0 0.065010 1.404176 0.606715 9 6 0 -0.362834 0.665684 -1.373862 10 1 0 -1.124848 0.823345 -2.130687 11 1 0 0.589093 0.971012 -1.794907 12 6 0 -0.312466 -0.792434 -0.989276 13 1 0 -1.243091 -1.215061 -0.649984 14 6 0 0.769037 -1.541714 -1.024611 15 1 0 1.715144 -1.155851 -1.357610 16 1 0 0.754095 -2.572649 -0.726182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.091875 2.416114 1.073365 0.000000 5 H 2.092593 3.042269 1.074661 1.824729 0.000000 6 C 1.508824 2.199103 2.505137 3.486233 2.763375 7 H 2.138128 3.073543 2.634298 3.704988 2.445969 8 H 2.138580 2.522214 3.225478 4.127450 3.546889 9 C 2.528766 2.873890 3.542041 4.419448 3.829143 10 H 2.741308 3.186036 3.440224 4.250481 3.624258 11 H 2.751806 2.668605 3.918553 4.629387 4.448442 12 C 3.863947 4.265488 4.832011 5.793814 4.917166 13 H 4.265488 4.876297 5.020859 6.044064 4.870950 14 C 4.832011 5.020859 5.935588 6.851472 6.128060 15 H 4.917165 4.870950 6.128060 6.945643 6.494985 16 H 5.793814 6.044064 6.851472 7.807584 6.945643 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085498 1.752754 0.000000 9 C 1.553167 2.169902 2.156642 0.000000 10 H 2.156642 2.496013 3.040805 1.085498 0.000000 11 H 2.169902 3.059078 2.496013 1.084743 1.752754 12 C 2.528766 2.751806 2.741308 1.508824 2.138580 13 H 2.873890 2.668605 3.186036 2.199103 2.522214 14 C 3.542041 3.918553 3.440224 2.505137 3.225478 15 H 3.829143 4.448442 3.624258 2.763375 3.546889 16 H 4.419448 4.629387 4.250481 3.486233 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 1 0 1.890325 1.531032 -0.164872 3 6 0 2.956062 -0.219074 0.146647 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974818 -1.293553 0.152921 6 6 0 0.543920 -0.169429 -0.527757 7 1 0 0.649299 -1.246365 -0.603716 8 1 0 0.209849 0.198908 -1.492657 9 6 0 -0.543920 0.169429 0.527757 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603716 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164872 14 6 0 -2.956062 0.219074 -0.146647 15 1 0 -2.974818 1.293553 -0.152921 16 1 0 -3.872670 -0.274326 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983027 1.3639931 1.3467954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951828704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535162 A.U. after 13 cycles Convg = 0.6019D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084778 0.000015957 -0.000067134 2 1 -0.000002078 -0.000007936 0.000005213 3 6 0.000056021 0.000015079 0.000070949 4 1 -0.000013005 0.000008280 -0.000008049 5 1 -0.000001709 -0.000006872 -0.000038384 6 6 0.000086908 -0.000057632 -0.000092767 7 1 0.000003384 -0.000002181 0.000005477 8 1 0.000005210 -0.000028088 0.000045197 9 6 -0.000086907 0.000057632 0.000092767 10 1 -0.000005210 0.000028088 -0.000045197 11 1 -0.000003384 0.000002181 -0.000005477 12 6 0.000084776 -0.000015959 0.000067131 13 1 0.000002078 0.000007936 -0.000005213 14 6 -0.000056018 -0.000015076 -0.000070938 15 1 0.000001708 0.000006871 0.000038380 16 1 0.000013004 -0.000008281 0.000008046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092767 RMS 0.000043134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109960 RMS 0.000021752 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.02D-06 DEPred=-1.33D-06 R= 7.67D-01 SS= 1.41D+00 RLast= 8.38D-03 DXNew= 2.4000D+00 2.5139D-02 Trust test= 7.67D-01 RLast= 8.38D-03 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00199 0.00237 0.00237 0.01260 0.01872 Eigenvalues --- 0.02681 0.02681 0.02971 0.04091 0.04135 Eigenvalues --- 0.04669 0.05371 0.05529 0.08344 0.08959 Eigenvalues --- 0.12620 0.12990 0.14811 0.15921 0.15998 Eigenvalues --- 0.16000 0.16000 0.16074 0.20746 0.21956 Eigenvalues --- 0.22000 0.22564 0.26863 0.28513 0.28519 Eigenvalues --- 0.37027 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37301 0.37695 Eigenvalues --- 0.53930 0.62917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.00081316D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85043 0.16600 -0.00620 -0.00864 -0.00159 Iteration 1 RMS(Cart)= 0.00023507 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R2 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R3 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R4 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 R5 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R6 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R7 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R8 2.93506 -0.00011 0.00012 -0.00055 -0.00043 2.93464 R9 2.05129 0.00004 0.00002 0.00007 0.00009 2.05139 R10 2.04987 0.00000 -0.00004 0.00006 0.00002 2.04989 R11 2.85126 0.00003 0.00008 -0.00002 0.00006 2.85132 R12 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 R13 2.48721 -0.00002 0.00003 -0.00010 -0.00007 2.48714 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00003 2.03079 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A2 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A3 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A4 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A5 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A6 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 A7 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A8 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A9 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A10 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A11 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A12 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A13 1.89073 0.00001 0.00002 0.00011 0.00013 1.89086 A14 1.90946 0.00000 -0.00016 0.00017 0.00001 1.90948 A15 1.94330 -0.00001 0.00004 -0.00003 0.00001 1.94331 A16 1.88025 -0.00001 0.00005 -0.00024 -0.00019 1.88006 A17 1.91932 0.00002 0.00012 0.00001 0.00014 1.91946 A18 1.91948 0.00000 -0.00007 -0.00004 -0.00011 1.91937 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00010 2.01596 A20 2.17820 0.00003 0.00005 0.00007 0.00012 2.17832 A21 2.08876 -0.00001 -0.00005 0.00005 0.00000 2.08876 A22 2.12624 -0.00001 -0.00002 -0.00002 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00006 0.00006 2.12695 A24 2.03004 -0.00001 0.00002 -0.00004 -0.00001 2.03003 D1 -0.00349 0.00001 0.00002 0.00057 0.00059 -0.00290 D2 -3.14084 -0.00003 -0.00039 -0.00012 -0.00051 -3.14135 D3 -3.12569 0.00000 -0.00029 0.00026 -0.00003 -3.12572 D4 0.02015 -0.00004 -0.00070 -0.00044 -0.00113 0.01902 D5 3.04137 0.00000 0.00035 -0.00023 0.00012 3.04149 D6 0.97350 0.00000 0.00026 0.00008 0.00034 0.97384 D7 -1.12232 -0.00001 0.00012 -0.00005 0.00007 -1.12225 D8 -0.11889 0.00001 0.00065 0.00008 0.00072 -0.11817 D9 -2.18676 0.00001 0.00055 0.00038 0.00093 -2.18583 D10 2.00060 0.00000 0.00042 0.00025 0.00067 2.00127 D11 -1.02896 0.00002 0.00019 0.00007 0.00026 -1.02869 D12 1.01627 0.00001 0.00017 -0.00005 0.00012 1.01639 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00001 0.00002 0.00012 0.00014 1.09651 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01627 -0.00001 -0.00017 0.00005 -0.00012 -1.01639 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -1.09636 -0.00001 -0.00002 -0.00012 -0.00014 -1.09651 D19 1.02896 -0.00002 -0.00019 -0.00007 -0.00026 1.02869 D20 1.12232 0.00001 -0.00012 0.00005 -0.00007 1.12225 D21 -2.00060 0.00000 -0.00042 -0.00025 -0.00067 -2.00127 D22 -0.97350 0.00000 -0.00026 -0.00008 -0.00034 -0.97384 D23 2.18676 -0.00001 -0.00055 -0.00038 -0.00093 2.18583 D24 -3.04137 0.00000 -0.00035 0.00023 -0.00012 -3.04149 D25 0.11889 -0.00001 -0.00065 -0.00008 -0.00072 0.11817 D26 -0.02015 0.00004 0.00070 0.00044 0.00113 -0.01902 D27 3.12569 0.00000 0.00029 -0.00026 0.00003 3.12572 D28 3.14084 0.00003 0.00039 0.00012 0.00051 3.14135 D29 0.00349 -0.00001 -0.00002 -0.00057 -0.00059 0.00290 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.327336D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3162 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0747 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0855 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5122 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8019 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8246 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9779 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9689 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4043 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3307 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3307 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4043 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9689 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9779 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.2001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9568 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.0888 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.1545 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 174.2576 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 55.7776 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -64.3041 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -6.8122 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -125.2923 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 114.6261 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.955 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.2281 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.8169 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2281 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.8169 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.955 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3041 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6261 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.7776 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.2923 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.2576 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.8122 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1545 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9568 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747372 3.019954 -0.534696 2 1 0 0.183254 3.442582 -0.873989 3 6 0 -1.828875 3.769234 -0.499361 4 1 0 -1.813933 4.800170 -0.797791 5 1 0 -2.774982 3.383371 -0.166363 6 6 0 -0.697004 1.561837 -0.150110 7 1 0 -1.648931 1.256509 0.270935 8 1 0 0.065010 1.404176 0.606715 9 6 0 -0.362834 0.665684 -1.373862 10 1 0 -1.124848 0.823345 -2.130687 11 1 0 0.589093 0.971012 -1.794907 12 6 0 -0.312466 -0.792434 -0.989276 13 1 0 -1.243091 -1.215061 -0.649984 14 6 0 0.769037 -1.541714 -1.024611 15 1 0 1.715144 -1.155851 -1.357610 16 1 0 0.754095 -2.572649 -0.726182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076939 0.000000 3 C 1.316176 2.072610 0.000000 4 H 2.091875 2.416114 1.073365 0.000000 5 H 2.092593 3.042269 1.074661 1.824729 0.000000 6 C 1.508824 2.199103 2.505137 3.486233 2.763375 7 H 2.138128 3.073543 2.634298 3.704988 2.445969 8 H 2.138580 2.522214 3.225478 4.127450 3.546889 9 C 2.528766 2.873890 3.542041 4.419448 3.829143 10 H 2.741308 3.186036 3.440224 4.250481 3.624258 11 H 2.751806 2.668605 3.918553 4.629387 4.448442 12 C 3.863947 4.265488 4.832011 5.793814 4.917166 13 H 4.265488 4.876297 5.020859 6.044064 4.870950 14 C 4.832011 5.020859 5.935588 6.851472 6.128060 15 H 4.917165 4.870950 6.128060 6.945643 6.494985 16 H 5.793814 6.044064 6.851472 7.807584 6.945643 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.085498 1.752754 0.000000 9 C 1.553167 2.169902 2.156642 0.000000 10 H 2.156642 2.496013 3.040805 1.085498 0.000000 11 H 2.169902 3.059078 2.496013 1.084743 1.752754 12 C 2.528766 2.751806 2.741308 1.508824 2.138580 13 H 2.873890 2.668605 3.186036 2.199103 2.522214 14 C 3.542041 3.918553 3.440224 2.505137 3.225478 15 H 3.829143 4.448442 3.624258 2.763375 3.546889 16 H 4.419448 4.629387 4.250481 3.486233 4.127450 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 H 3.073543 1.076939 0.000000 14 C 2.634298 1.316176 2.072610 0.000000 15 H 2.445969 2.092593 3.042269 1.074661 0.000000 16 H 3.704988 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 1 0 1.890325 1.531032 -0.164872 3 6 0 2.956062 -0.219074 0.146647 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974818 -1.293553 0.152921 6 6 0 0.543920 -0.169429 -0.527757 7 1 0 0.649299 -1.246365 -0.603716 8 1 0 0.209849 0.198908 -1.492657 9 6 0 -0.543920 0.169429 0.527757 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603716 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164872 14 6 0 -2.956062 0.219074 -0.146647 15 1 0 -2.974818 1.293553 -0.152921 16 1 0 -3.872670 -0.274326 -0.408369 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983027 1.3639931 1.3467954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.398249 0.544539 -0.051146 -0.054800 0.273799 2 H 0.398249 0.459279 -0.040978 -0.002115 0.002309 -0.040138 3 C 0.544539 -0.040978 5.195600 0.396011 0.399803 -0.080130 4 H -0.051146 -0.002115 0.396011 0.466157 -0.021665 0.002628 5 H -0.054800 0.002309 0.399803 -0.021665 0.469523 -0.001949 6 C 0.273799 -0.040138 -0.080130 0.002628 -0.001949 5.462845 7 H -0.049618 0.002210 0.001782 0.000055 0.002262 0.391660 8 H -0.045537 -0.000554 0.000956 -0.000059 0.000058 0.382627 9 C -0.082152 -0.000138 0.000756 -0.000070 0.000056 0.234723 10 H 0.000962 0.000209 0.000921 -0.000010 0.000062 -0.049128 11 H -0.000101 0.001402 0.000182 0.000000 0.000003 -0.043475 12 C 0.004458 -0.000032 -0.000055 0.000001 -0.000001 -0.082152 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 -0.000138 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000756 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.049618 -0.045537 -0.082152 0.000962 -0.000101 0.004458 2 H 0.002210 -0.000554 -0.000138 0.000209 0.001402 -0.000032 3 C 0.001782 0.000956 0.000756 0.000921 0.000182 -0.000055 4 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 5 H 0.002262 0.000058 0.000056 0.000062 0.000003 -0.000001 6 C 0.391660 0.382627 0.234723 -0.049128 -0.043475 -0.082152 7 H 0.499209 -0.022558 -0.043475 -0.001042 0.002810 -0.000101 8 H -0.022558 0.501005 -0.049128 0.003368 -0.001042 0.000962 9 C -0.043475 -0.049128 5.462845 0.382627 0.391660 0.273799 10 H -0.001042 0.003368 0.382627 0.501005 -0.022558 -0.045537 11 H 0.002810 -0.001042 0.391660 -0.022558 0.499209 -0.049618 12 C -0.000101 0.000962 0.273799 -0.045537 -0.049618 5.268918 13 H 0.001402 0.000209 -0.040138 -0.000554 0.002210 0.398249 14 C 0.000182 0.000921 -0.080130 0.000956 0.001782 0.544539 15 H 0.000003 0.000062 -0.001949 0.000058 0.002262 -0.054800 16 H 0.000000 -0.000010 0.002628 -0.000059 0.000055 -0.051146 13 14 15 16 1 C -0.000032 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000138 0.000756 0.000056 -0.000070 7 H 0.001402 0.000182 0.000003 0.000000 8 H 0.000209 0.000921 0.000062 -0.000010 9 C -0.040138 -0.080130 -0.001949 0.002628 10 H -0.000554 0.000956 0.000058 -0.000059 11 H 0.002210 0.001782 0.002262 0.000055 12 C 0.398249 0.544539 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken atomic charges: 1 1 C -0.207483 2 H 0.220296 3 C -0.419389 4 H 0.210213 5 H 0.204340 6 C -0.451915 7 H 0.215218 8 H 0.228722 9 C -0.451915 10 H 0.228722 11 H 0.215218 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 3 C -0.004837 6 C -0.007975 9 C -0.007975 12 C 0.012812 14 C -0.004837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= 3.8764 XXXZ= 36.2285 YYYX= -1.7138 YYYZ= -0.1118 ZZZX= 1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= 0.6122 ZZXY= -0.2016 N-N= 2.130951828704D+02 E-N=-9.643653147155D+02 KE= 2.312827045732D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Anti_2||0,1|C,-0.747371 5279,3.0199543112,-0.5346962887|H,0.1832536632,3.4425815519,-0.8739889 608|C,-1.8288751994,3.7692341339,-0.4993614725|H,-1.8139331276,4.80016 98429,-0.7977906469|H,-2.7749818717,3.383371141,-0.1663629325|C,-0.697 0041485,1.561836597,-0.1501101466|H,-1.6489305802,1.2565086851,0.27093 46194|H,0.0650102516,1.4041756892,0.606714817|C,-0.3628336974,0.665683 842,-1.3738623745|H,-1.1248481021,0.8233447413,-2.1306873357|H,0.58909 2731,0.9710117584,-1.7949071447|C,-0.3124663042,-0.79243387,-0.9892762 277|H,-1.2430914965,-1.2150611208,-0.6499835713|C,0.7690373724,-1.5417 13685,-1.0246110409|H,1.7151440592,-1.1558506662,-1.3576095101|H,0.754 095318,-2.5726493819,-0.7261818236||Version=IA32W-G09RevB.01|State=1-A |HF=-231.6925352|RMSD=6.019e-009|RMSF=4.313e-005|Dipole=0.,0.,0.|Quadr upole=1.7968571,0.3531227,-2.1499798,0.2857817,-0.8127457,-1.2593031|P G=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 13:45:23 2011.