Entering Link 1 = C:\G09W\l1.exe PID= 3596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\anti_2_intial.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; ------------------ anti_2_initail_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23377 -1.93506 0. H -0.24347 -0.97619 -0.07037 H 0.78841 -2.12651 0.90025 C 0.14767 -2.82641 -0.96449 H -0.41786 -2.59885 -1.85241 C 0.77543 -4.19798 -0.92681 H 1.41537 -4.33036 -1.79529 H 1.39351 -4.30471 -0.04317 C -0.30345 -5.31421 -0.92681 H -0.94339 -5.18182 -1.79529 H -0.92153 -5.20747 -0.04317 C 0.32431 -6.68578 -0.96449 H 0.85911 -6.9762 -0.07587 C 0.2402 -7.52189 -1.9774 H 0.6947 -8.49388 -1.94903 H -0.28509 -7.26749 -2.87967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3307 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8624 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8067 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6973 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7578 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.537 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.6168 estimate D2E/DX2 ! ! A8 A(4,6,8) 110.3164 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3744 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6839 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7604 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0004 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7604 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0004 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3744 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6839 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6168 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3164 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.537 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7578 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6973 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8624 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8067 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3307 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.2104 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.1449 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9735 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 1.039 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -124.4837 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.0702 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1092 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 56.542 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.9556 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.865 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 56.017 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.1285 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9268 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -64.8929 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.9617 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 56.017 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.9617 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.8162 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1285 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 68.473 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -112.5528 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -171.12 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 7.8542 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -52.7064 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 126.2678 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1449 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.039 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.2104 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9735 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 0.233766 -1.935065 0.000000 2 1 0 -0.243466 -0.976187 -0.070366 3 1 0 0.788414 -2.126506 0.900255 4 6 0 0.147671 -2.826405 -0.964490 5 1 0 -0.417858 -2.598851 -1.852412 6 6 0 0.775432 -4.197976 -0.926812 7 1 0 1.415373 -4.330362 -1.795294 8 1 0 1.393507 -4.304714 -0.043172 9 6 0 -0.303451 -5.314208 -0.926812 10 1 0 -0.943391 -5.181822 -1.795294 11 1 0 -0.921525 -5.207470 -0.043172 12 6 0 0.324311 -6.685778 -0.964490 13 1 0 0.859112 -6.976199 -0.075866 14 6 0 0.240200 -7.521889 -1.977399 15 1 0 0.694698 -8.493885 -1.949028 16 1 0 -0.285089 -7.267494 -2.879672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073382 0.000000 3 H 1.074589 1.824860 0.000000 4 C 1.316108 2.091830 2.092291 0.000000 5 H 2.072838 2.416431 3.042265 1.077037 0.000000 6 C 2.504625 3.485911 2.762124 1.508877 2.199517 7 H 3.218186 4.120389 3.537802 2.135226 2.522326 8 H 2.638579 3.709381 2.449649 2.141572 3.076420 9 C 3.544882 4.422162 3.832986 2.528654 2.871060 10 H 3.892327 4.599199 4.427199 2.725553 2.636510 11 H 3.470619 4.285354 3.647778 2.767937 3.214331 12 C 4.848476 5.807001 4.947689 3.863413 4.247610 13 H 5.080340 6.100480 4.947458 4.303091 4.893664 14 C 5.926445 6.834978 6.139348 4.804385 4.968397 15 H 6.857790 7.805466 6.976440 5.778311 5.999878 16 H 6.082477 6.890172 6.470704 4.855767 4.782167 6 7 8 9 10 6 C 0.000000 7 H 1.086882 0.000000 8 H 1.083618 1.752446 0.000000 9 C 1.552405 2.162537 2.163229 0.000000 10 H 2.162537 2.507738 3.049646 1.086882 0.000000 11 H 2.163229 3.049646 2.484822 1.083618 1.752446 12 C 2.528654 2.725553 2.767937 1.508877 2.135226 13 H 2.906826 3.204109 2.724607 2.199517 3.070056 14 C 3.526841 3.405883 3.927031 2.504625 2.628682 15 H 4.416591 4.228230 4.655081 3.485911 3.698206 16 H 3.789500 3.562891 4.431871 2.762124 2.441161 11 12 13 14 15 11 H 0.000000 12 C 2.141572 0.000000 13 H 2.510008 1.077037 0.000000 14 C 3.232240 1.316108 2.072838 0.000000 15 H 4.128558 2.091830 2.416431 1.073382 0.000000 16 H 3.562932 2.092291 3.042265 1.074589 1.824860 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 2.961785 -0.200432 0.122929 2 1 0 3.872233 0.299806 0.393104 3 1 0 3.000368 -1.273710 0.086494 4 6 0 1.859391 0.463786 -0.152174 5 1 0 1.858822 1.539775 -0.104679 6 6 0 0.541378 -0.171758 -0.520463 7 1 0 0.199991 0.222495 -1.474052 8 1 0 0.658088 -1.243473 -0.630159 9 6 0 -0.542983 0.111235 0.553799 10 1 0 -0.631150 1.186349 0.686721 11 1 0 -0.222643 -0.312060 1.498485 12 6 0 -1.879632 -0.460561 0.149906 13 1 0 -1.939883 -1.535835 0.137014 14 6 0 -2.940482 0.255646 -0.156338 15 1 0 -3.874085 -0.200844 -0.424947 16 1 0 -2.918488 1.330007 -0.153942 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7930444 1.3669030 1.3497393 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 213.1453382433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692353040 A.U. after 11 cycles Convg = 0.3624D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17265 -11.17240 -11.16805 -11.16770 -11.15796 Alpha occ. eigenvalues -- -11.15762 -1.09904 -1.05397 -0.97628 -0.86631 Alpha occ. eigenvalues -- -0.76180 -0.75276 -0.65955 -0.63752 -0.61330 Alpha occ. eigenvalues -- -0.56721 -0.56369 -0.52913 -0.49697 -0.48131 Alpha occ. eigenvalues -- -0.46338 -0.37275 -0.35278 Alpha virt. eigenvalues -- 0.18381 0.19634 0.28171 0.28664 0.30526 Alpha virt. eigenvalues -- 0.32270 0.33449 0.34151 0.37352 0.37506 Alpha virt. eigenvalues -- 0.37931 0.39228 0.43714 0.51373 0.53062 Alpha virt. eigenvalues -- 0.60333 0.60461 0.85570 0.90425 0.92808 Alpha virt. eigenvalues -- 0.94053 0.98719 1.00013 1.01528 1.01858 Alpha virt. eigenvalues -- 1.09490 1.10493 1.11894 1.12361 1.12578 Alpha virt. eigenvalues -- 1.19337 1.21614 1.27152 1.30176 1.33127 Alpha virt. eigenvalues -- 1.36169 1.36832 1.39266 1.39715 1.42143 Alpha virt. eigenvalues -- 1.43133 1.46089 1.62055 1.66143 1.72229 Alpha virt. eigenvalues -- 1.76372 1.80780 1.98566 2.16565 2.23013 Alpha virt. eigenvalues -- 2.52974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195874 0.395946 0.399885 0.544101 -0.040930 -0.080237 2 H 0.395946 0.466517 -0.021662 -0.051190 -0.002104 0.002633 3 H 0.399885 -0.021662 0.469390 -0.054777 0.002307 -0.001964 4 C 0.544101 -0.051190 -0.054777 5.269810 0.398294 0.273542 5 H -0.040930 -0.002104 0.002307 0.398294 0.459208 -0.040163 6 C -0.080237 0.002633 -0.001964 0.273542 -0.040163 5.463888 7 H 0.000920 -0.000060 0.000059 -0.046416 -0.000514 0.383452 8 H 0.001745 0.000056 0.002233 -0.048725 0.002188 0.390937 9 C 0.000964 -0.000070 0.000052 -0.081716 -0.000269 0.233369 10 H 0.000201 0.000000 0.000004 -0.000326 0.001549 -0.045224 11 H 0.000814 -0.000009 0.000055 0.001027 0.000197 -0.047317 12 C -0.000054 0.000001 -0.000001 0.004502 -0.000033 -0.082941 13 H 0.000002 0.000000 0.000000 -0.000034 0.000000 0.000053 14 C 0.000000 0.000000 0.000000 -0.000059 0.000003 0.000756 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000071 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000076 7 8 9 10 11 12 1 C 0.000920 0.001745 0.000964 0.000201 0.000814 -0.000054 2 H -0.000060 0.000056 -0.000070 0.000000 -0.000009 0.000001 3 H 0.000059 0.002233 0.000052 0.000004 0.000055 -0.000001 4 C -0.046416 -0.048725 -0.081716 -0.000326 0.001027 0.004502 5 H -0.000514 0.002188 -0.000269 0.001549 0.000197 -0.000033 6 C 0.383452 0.390937 0.233369 -0.045224 -0.047317 -0.082941 7 H 0.500337 -0.022532 -0.048256 -0.000853 0.003217 0.000745 8 H -0.022532 0.499709 -0.044314 0.002935 -0.001201 0.000102 9 C -0.048256 -0.044314 5.463700 0.391627 0.383834 0.273088 10 H -0.000853 0.002935 0.391627 0.502214 -0.022576 -0.050621 11 H 0.003217 -0.001201 0.383834 -0.022576 0.497165 -0.044472 12 C 0.000745 0.000102 0.273088 -0.050621 -0.044472 5.271202 13 H 0.000214 0.001209 -0.040069 0.002231 -0.000667 0.398180 14 C 0.000979 0.000175 -0.080133 0.001687 0.001009 0.544457 15 H -0.000011 0.000000 0.002628 0.000059 -0.000058 -0.051127 16 H 0.000079 0.000003 -0.001985 0.002258 0.000055 -0.054858 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000034 -0.000059 0.000001 -0.000002 5 H 0.000000 0.000003 0.000000 0.000000 6 C 0.000053 0.000756 -0.000071 0.000076 7 H 0.000214 0.000979 -0.000011 0.000079 8 H 0.001209 0.000175 0.000000 0.000003 9 C -0.040069 -0.080133 0.002628 -0.001985 10 H 0.002231 0.001687 0.000059 0.002258 11 H -0.000667 0.001009 -0.000058 0.000055 12 C 0.398180 0.544457 -0.051127 -0.054858 13 H 0.459259 -0.041015 -0.002113 0.002309 14 C -0.041015 5.195273 0.396026 0.399836 15 H -0.002113 0.396026 0.465967 -0.021650 16 H 0.002309 0.399836 -0.021650 0.469519 Mulliken atomic charges: 1 1 C -0.419228 2 H 0.209942 3 H 0.204419 4 C -0.208032 5 H 0.220268 6 C -0.450790 7 H 0.228641 8 H 0.215479 9 C -0.452449 10 H 0.214834 11 H 0.228926 12 C -0.208169 13 H 0.220442 14 C -0.418992 15 H 0.210349 16 H 0.204360 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004868 4 C 0.012236 6 C -0.006670 9 C -0.008690 12 C 0.012274 14 C -0.004283 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.8120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0148 Y= -0.0130 Z= 0.0228 Tot= 0.0301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8893 YY= -36.1917 ZZ= -42.0749 XY= -0.0559 XZ= 1.5755 YZ= -0.1222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8603 ZZ= -3.0230 XY= -0.0559 XZ= 1.5755 YZ= -0.1222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0403 YYY= 0.0378 ZZZ= 0.1608 XYY= -0.0014 XXY= -0.1881 XXZ= -0.1865 XZZ= -0.1162 YZZ= -0.0938 YYZ= 0.0693 XYZ= 0.3756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8231 YYYY= -93.4499 ZZZZ= -88.3961 XXXY= 3.0568 XXXZ= 35.5756 YYYX= -1.6225 YYYZ= 0.3524 ZZZX= 0.8572 ZZZY= -1.4195 XXYY= -183.0274 XXZZ= -217.4514 YYZZ= -33.3561 XXYZ= 2.0278 YYXZ= 0.5652 ZZXY= -0.2069 N-N= 2.131453382433D+02 E-N=-9.644717925214D+02 KE= 2.312847100081D+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 -0.000161958 0.000204927 -0.000077681 2 1 0.000038141 0.000049796 0.000032610 3 1 -0.000010272 0.000023455 0.000026995 4 6 0.000039384 0.000003748 0.001226851 5 1 0.000153392 -0.000129164 0.000011204 6 6 0.000214087 0.000239584 0.000286267 7 1 -0.001106679 -0.000977160 0.000589424 8 1 0.000943392 0.001052389 0.000551067 9 6 0.001085265 0.000773866 -0.006902640 10 1 0.000088726 -0.000576482 0.001250839 11 1 0.000171589 0.000354777 0.001121863 12 6 -0.003136536 -0.001643353 0.002751513 13 1 0.000712254 0.000181760 -0.000437541 14 6 0.001116198 0.000495580 -0.000380184 15 1 0.000622604 0.000298410 -0.000314773 16 1 -0.000769587 -0.000352132 0.000264188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902640 RMS 0.001316734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001525257 RMS 0.000578168 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27448 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35561 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62911 0.629111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.78932455D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04387591 RMS(Int)= 0.00053322 Iteration 2 RMS(Cart)= 0.00106270 RMS(Int)= 0.00009971 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00003 0.00000 0.00007 0.00007 2.02847 R2 2.03068 0.00001 0.00000 0.00004 0.00004 2.03072 R3 2.48708 0.00017 0.00000 0.00026 0.00026 2.48735 R4 2.03531 -0.00012 0.00000 -0.00032 -0.00032 2.03498 R5 2.85136 0.00008 0.00000 0.00027 0.00027 2.85163 R6 2.05391 -0.00100 0.00000 -0.00285 -0.00285 2.05106 R7 2.04774 0.00088 0.00000 0.00248 0.00248 2.05022 R8 2.93362 0.00041 0.00000 0.00150 0.00150 2.93512 R9 2.05391 -0.00112 0.00000 -0.00319 -0.00319 2.05072 R10 2.04774 0.00085 0.00000 0.00239 0.00239 2.05013 R11 2.85136 0.00027 0.00000 0.00087 0.00087 2.85224 R12 2.03531 -0.00006 0.00000 -0.00015 -0.00015 2.03515 R13 2.48708 -0.00001 0.00000 -0.00002 -0.00002 2.48707 R14 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 R15 2.03068 0.00007 0.00000 0.00019 0.00019 2.03087 A1 2.03035 -0.00006 0.00000 -0.00037 -0.00037 2.02998 A2 2.12690 0.00005 0.00000 0.00032 0.00032 2.12722 A3 2.12593 0.00001 0.00000 0.00005 0.00005 2.12597 A4 2.08911 -0.00010 0.00000 -0.00020 -0.00020 2.08891 A5 2.17743 0.00050 0.00000 0.00228 0.00228 2.17972 A6 2.01650 -0.00040 0.00000 -0.00205 -0.00205 2.01445 A7 1.91317 0.00103 0.00000 0.00757 0.00757 1.92074 A8 1.92538 -0.00110 0.00000 -0.00812 -0.00812 1.91726 A9 1.94385 0.00007 0.00000 0.00021 0.00021 1.94406 A10 1.87944 0.00004 0.00000 0.00051 0.00054 1.87998 A11 1.89823 -0.00132 0.00000 -0.01075 -0.01074 1.88749 A12 1.90242 0.00128 0.00000 0.01054 0.01056 1.91297 A13 1.89823 0.00088 0.00000 0.01506 0.01499 1.91322 A14 1.90242 -0.00113 0.00000 -0.01541 -0.01544 1.88698 A15 1.94385 0.00058 0.00000 0.00265 0.00251 1.94636 A16 1.87944 0.00010 0.00000 0.00024 0.00035 1.87979 A17 1.91317 -0.00013 0.00000 0.00813 0.00801 1.92118 A18 1.92538 -0.00031 0.00000 -0.01050 -0.01057 1.91481 A19 2.01650 0.00023 0.00000 0.00163 0.00118 2.01768 A20 2.17743 -0.00007 0.00000 -0.00012 -0.00057 2.17687 A21 2.08911 -0.00015 0.00000 -0.00065 -0.00110 2.08802 A22 2.12690 0.00001 0.00000 0.00005 0.00005 2.12695 A23 2.12593 0.00003 0.00000 0.00022 0.00022 2.12614 A24 2.03035 -0.00004 0.00000 -0.00026 -0.00026 2.03009 D1 -0.00367 -0.00001 0.00000 0.00015 0.00015 -0.00352 D2 -3.12667 -0.00005 0.00000 -0.00208 -0.00208 -3.12875 D3 3.14113 0.00001 0.00000 0.00082 0.00082 -3.14123 D4 0.01813 -0.00003 0.00000 -0.00141 -0.00141 0.01672 D5 -2.17265 -0.00032 0.00000 -0.00571 -0.00571 -2.17836 D6 -0.10594 -0.00030 0.00000 -0.00535 -0.00535 -0.11130 D7 2.00903 0.00060 0.00000 0.00260 0.00260 2.01163 D8 0.98684 -0.00036 0.00000 -0.00788 -0.00787 0.97897 D9 3.05355 -0.00034 0.00000 -0.00752 -0.00752 3.04603 D10 -1.11465 0.00056 0.00000 0.00043 0.00043 -1.11423 D11 0.97768 0.00019 0.00000 0.04719 0.04714 1.02482 D12 -1.06689 0.00020 0.00000 0.04705 0.04709 -1.01980 D13 3.08796 0.00098 0.00000 0.06892 0.06894 -3.12629 D14 -1.13259 -0.00026 0.00000 0.04473 0.04467 -1.08793 D15 3.10602 -0.00025 0.00000 0.04459 0.04462 -3.13255 D16 0.97768 0.00052 0.00000 0.06646 0.06646 1.04414 D17 3.10602 -0.00029 0.00000 0.04427 0.04423 -3.13294 D18 1.06144 -0.00028 0.00000 0.04413 0.04418 1.10562 D19 -1.06689 0.00050 0.00000 0.06600 0.06602 -1.00087 D20 1.19508 -0.00153 0.00000 -0.06666 -0.06667 1.12841 D21 -1.96442 -0.00054 0.00000 -0.01062 -0.01062 -1.97503 D22 -2.98661 -0.00014 0.00000 -0.04071 -0.04069 -3.02730 D23 0.13708 0.00085 0.00000 0.01532 0.01536 0.15244 D24 -0.91990 -0.00027 0.00000 -0.04178 -0.04181 -0.96171 D25 2.20379 0.00071 0.00000 0.01426 0.01424 2.21803 D26 -3.12667 -0.00117 0.00000 -0.04923 -0.04921 3.10731 D27 0.01813 -0.00128 0.00000 -0.05258 -0.05256 -0.03443 D28 -0.00367 -0.00014 0.00000 0.00900 0.00897 0.00530 D29 3.14113 -0.00025 0.00000 0.00564 0.00562 -3.13644 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.113706 0.001800 NO RMS Displacement 0.043623 0.001200 NO Predicted change in Energy=-2.494848D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244525 -1.947738 0.030938 2 1 0 -0.229537 -0.985668 -0.012779 3 1 0 0.807988 -2.161067 0.920760 4 6 0 0.145201 -2.817009 -0.952430 5 1 0 -0.428216 -2.567324 -1.829068 6 6 0 0.768843 -4.191124 -0.956050 7 1 0 1.394024 -4.313717 -1.834774 8 1 0 1.400443 -4.311364 -0.082151 9 6 0 -0.313976 -5.304506 -0.973651 10 1 0 -0.940427 -5.189676 -1.852300 11 1 0 -0.944238 -5.175942 -0.100029 12 6 0 0.306317 -6.680377 -0.955831 13 1 0 0.858801 -6.930336 -0.065823 14 6 0 0.246748 -7.542519 -1.948444 15 1 0 0.731669 -8.498782 -1.898293 16 1 0 -0.290462 -7.327665 -2.854095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073418 0.000000 3 H 1.074608 1.824696 0.000000 4 C 1.316248 2.092172 2.092460 0.000000 5 H 2.072700 2.416612 3.042170 1.076867 0.000000 6 C 2.506359 3.487331 2.764975 1.509018 2.198144 7 H 3.224916 4.126928 3.545464 2.139679 2.523981 8 H 2.633564 3.704308 2.445529 2.136847 3.072033 9 C 3.548100 4.425242 3.837813 2.529612 2.870010 10 H 3.932029 4.643585 4.463103 2.760055 2.672008 11 H 3.442616 4.251683 3.633425 2.734598 3.171867 12 C 4.834811 5.797085 4.919089 3.866728 4.268406 13 H 5.021252 6.043705 4.870509 4.267875 4.878659 14 C 5.934604 6.853170 6.124324 4.830404 5.022190 15 H 6.846562 7.805509 6.936824 5.789745 6.044197 16 H 6.128069 6.949656 6.492292 4.914484 4.871397 6 7 8 9 10 6 C 0.000000 7 H 1.085374 0.000000 8 H 1.084932 1.752637 0.000000 9 C 1.553198 2.154173 2.172633 0.000000 10 H 2.173009 2.493446 3.063418 1.085196 0.000000 11 H 2.153435 3.036485 2.499068 1.084884 1.752329 12 C 2.531858 2.748950 2.751845 1.509338 2.140144 13 H 2.881645 3.203490 2.674445 2.200654 3.075487 14 C 3.534016 3.428458 3.905691 2.504662 2.637138 15 H 4.409662 4.237631 4.613036 3.485934 3.707857 16 H 3.816096 3.600054 4.431806 2.762208 2.448886 11 12 13 14 15 11 H 0.000000 12 C 2.135325 0.000000 13 H 2.515953 1.076955 0.000000 14 C 3.230444 1.316099 2.072109 0.000000 15 H 4.133241 2.091831 2.415395 1.073360 0.000000 16 H 3.555589 2.092494 3.041897 1.074692 1.824780 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 -2.957541 0.226847 0.136121 2 1 0 -3.876795 -0.259493 0.401966 3 1 0 -2.973990 1.301231 0.121609 4 6 0 -1.870970 -0.454450 -0.160033 5 1 0 -1.892975 -1.530799 -0.134926 6 6 0 -0.541403 0.157866 -0.526714 7 1 0 -0.206911 -0.225517 -1.485447 8 1 0 -0.644335 1.233937 -0.619196 9 6 0 0.545674 -0.172578 0.532293 10 1 0 0.655006 -1.248793 0.618663 11 1 0 0.206684 0.202675 1.492108 12 6 0 1.871632 0.456218 0.179373 13 1 0 1.890664 1.533005 0.178924 14 6 0 2.953439 -0.213908 -0.156396 15 1 0 3.865427 0.282097 -0.429082 16 1 0 2.972238 -1.288315 -0.172486 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8625836 1.3638309 1.3468644 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 213.0708480931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692499788 A.U. after 12 cycles Convg = 0.4439D-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 0.000064843 -0.000245845 -0.000070642 2 1 -0.000041355 -0.000083153 -0.000010892 3 1 0.000032587 0.000014671 0.000041456 4 6 -0.000057372 -0.000034183 -0.000484671 5 1 -0.000088477 0.000150406 -0.000009558 6 6 0.000194197 -0.000342367 -0.000335632 7 1 0.000311403 0.000378041 -0.000059334 8 1 -0.000253156 -0.000456238 -0.000073237 9 6 -0.000981433 -0.000494660 0.001715135 10 1 0.000566105 0.000123841 0.000134011 11 1 -0.000735067 0.000221980 0.000232031 12 6 0.001847438 0.001097719 -0.001370733 13 1 -0.000421614 0.000062133 0.000198244 14 6 -0.000141917 -0.000195654 -0.000039801 15 1 -0.000400684 -0.000219009 0.000163246 16 1 0.000104500 0.000022318 -0.000029622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847438 RMS 0.000526624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001040359 RMS 0.000303497 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.47D-04 DEPred=-2.49D-04 R= 5.88D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D-01 6.0593D-01 Trust test= 5.88D-01 RLast= 2.02D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00240 0.00636 0.00649 0.01716 0.01966 Eigenvalues --- 0.03150 0.03198 0.03199 0.03327 0.04199 Eigenvalues --- 0.04700 0.05445 0.05449 0.09098 0.09140 Eigenvalues --- 0.12663 0.13179 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.21958 0.21979 Eigenvalues --- 0.22000 0.22697 0.27508 0.31463 0.31511 Eigenvalues --- 0.34810 0.35220 0.35453 0.35657 0.36354 Eigenvalues --- 0.36360 0.36656 0.36657 0.36806 0.36807 Eigenvalues --- 0.62910 0.629401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.81401908D-05. DIIS coeffs: 0.72123 0.27877 Iteration 1 RMS(Cart)= 0.00670024 RMS(Int)= 0.00002834 Iteration 2 RMS(Cart)= 0.00004151 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 -0.00006 -0.00002 -0.00009 -0.00011 2.02836 R2 2.03072 0.00005 -0.00001 0.00011 0.00010 2.03081 R3 2.48735 -0.00023 -0.00007 -0.00019 -0.00026 2.48709 R4 2.03498 0.00009 0.00009 0.00008 0.00017 2.03515 R5 2.85163 -0.00014 -0.00007 -0.00025 -0.00032 2.85131 R6 2.05106 0.00018 0.00079 -0.00050 0.00030 2.05136 R7 2.05022 -0.00016 -0.00069 0.00045 -0.00025 2.04998 R8 2.93512 -0.00034 -0.00042 -0.00044 -0.00085 2.93426 R9 2.05072 -0.00042 0.00089 -0.00184 -0.00096 2.04977 R10 2.05013 0.00064 -0.00067 0.00203 0.00137 2.05150 R11 2.85224 -0.00031 -0.00024 -0.00043 -0.00068 2.85156 R12 2.03515 -0.00007 0.00004 -0.00018 -0.00014 2.03501 R13 2.48707 0.00021 0.00000 0.00023 0.00024 2.48730 R14 2.02836 0.00002 0.00001 0.00003 0.00004 2.02840 R15 2.03087 -0.00002 -0.00005 0.00001 -0.00004 2.03083 A1 2.02998 0.00002 0.00010 -0.00004 0.00006 2.03004 A2 2.12722 -0.00007 -0.00009 -0.00023 -0.00032 2.12691 A3 2.12597 0.00006 -0.00001 0.00027 0.00026 2.12623 A4 2.08891 0.00003 0.00006 -0.00015 -0.00009 2.08882 A5 2.17972 -0.00037 -0.00064 -0.00052 -0.00116 2.17856 A6 2.01445 0.00034 0.00057 0.00065 0.00123 2.01568 A7 1.92074 -0.00030 -0.00211 0.00092 -0.00119 1.91955 A8 1.91726 0.00049 0.00226 -0.00030 0.00197 1.91923 A9 1.94406 -0.00024 -0.00006 -0.00075 -0.00081 1.94325 A10 1.87998 -0.00005 -0.00015 0.00008 -0.00007 1.87991 A11 1.88749 0.00058 0.00299 0.00011 0.00310 1.89059 A12 1.91297 -0.00047 -0.00294 -0.00003 -0.00297 1.91000 A13 1.91322 -0.00009 -0.00418 0.00068 -0.00350 1.90972 A14 1.88698 0.00049 0.00430 -0.00059 0.00372 1.89070 A15 1.94636 -0.00104 -0.00070 -0.00282 -0.00350 1.94287 A16 1.87979 -0.00016 -0.00010 0.00026 0.00014 1.87992 A17 1.92118 0.00025 -0.00223 0.00038 -0.00183 1.91935 A18 1.91481 0.00058 0.00295 0.00220 0.00517 1.91998 A19 2.01768 -0.00035 -0.00033 -0.00099 -0.00125 2.01644 A20 2.17687 0.00027 0.00016 0.00079 0.00102 2.17788 A21 2.08802 0.00010 0.00031 0.00033 0.00071 2.08872 A22 2.12695 0.00003 -0.00001 0.00015 0.00013 2.12708 A23 2.12614 0.00000 -0.00006 0.00008 0.00001 2.12615 A24 2.03009 -0.00003 0.00007 -0.00023 -0.00017 2.02993 D1 -0.00352 0.00003 -0.00004 0.00023 0.00019 -0.00333 D2 -3.12875 0.00008 0.00058 0.00155 0.00213 -3.12662 D3 -3.14123 -0.00001 -0.00023 -0.00046 -0.00069 3.14126 D4 0.01672 0.00004 0.00039 0.00085 0.00125 0.01797 D5 -2.17836 0.00007 0.00159 -0.00306 -0.00147 -2.17983 D6 -0.11130 0.00013 0.00149 -0.00258 -0.00108 -0.11238 D7 2.01163 -0.00030 -0.00072 -0.00331 -0.00404 2.00759 D8 0.97897 0.00012 0.00219 -0.00179 0.00041 0.97938 D9 3.04603 0.00017 0.00210 -0.00131 0.00079 3.04682 D10 -1.11423 -0.00025 -0.00012 -0.00204 -0.00216 -1.11639 D11 1.02482 0.00003 -0.01314 0.00891 -0.00423 1.02060 D12 -1.01980 -0.00001 -0.01313 0.00857 -0.00457 -1.02437 D13 -3.12629 -0.00041 -0.01922 0.00797 -0.01125 -3.13754 D14 -1.08793 0.00017 -0.01245 0.00816 -0.00428 -1.09220 D15 -3.13255 0.00013 -0.01244 0.00782 -0.00462 -3.13717 D16 1.04414 -0.00027 -0.01853 0.00722 -0.01130 1.03284 D17 -3.13294 0.00017 -0.01233 0.00802 -0.00430 -3.13725 D18 1.10562 0.00013 -0.01232 0.00768 -0.00465 1.10097 D19 -1.00087 -0.00027 -0.01840 0.00708 -0.01133 -1.01220 D20 1.12841 0.00056 0.01859 -0.00752 0.01106 1.13947 D21 -1.97503 0.00004 0.00296 -0.01179 -0.00883 -1.98387 D22 -3.02730 -0.00007 0.01134 -0.00831 0.00303 -3.02427 D23 0.15244 -0.00060 -0.00428 -0.01258 -0.01686 0.13558 D24 -0.96171 0.00023 0.01166 -0.00642 0.00524 -0.95647 D25 2.21803 -0.00029 -0.00397 -0.01069 -0.01466 2.20338 D26 3.10731 0.00068 0.01372 0.00533 0.01905 3.12636 D27 -0.03443 0.00036 0.01465 -0.00301 0.01164 -0.02279 D28 0.00530 0.00015 -0.00250 0.00093 -0.00157 0.00373 D29 -3.13644 -0.00018 -0.00157 -0.00742 -0.00898 3.13776 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.022476 0.001800 NO RMS Displacement 0.006699 0.001200 NO Predicted change in Energy=-3.318363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240772 -1.947779 0.027989 2 1 0 -0.235263 -0.986869 -0.018338 3 1 0 0.800984 -2.159341 0.920343 4 6 0 0.146600 -2.817884 -0.954964 5 1 0 -0.424309 -2.569869 -1.833819 6 6 0 0.771547 -4.191222 -0.952792 7 1 0 1.400044 -4.314165 -1.829294 8 1 0 1.399987 -4.310788 -0.076685 9 6 0 -0.310722 -5.304540 -0.968132 10 1 0 -0.936197 -5.187376 -1.846543 11 1 0 -0.942097 -5.178961 -0.093981 12 6 0 0.314736 -6.677770 -0.960259 13 1 0 0.864733 -6.932223 -0.070072 14 6 0 0.244625 -7.540492 -1.951844 15 1 0 0.719775 -8.501663 -1.901524 16 1 0 -0.297512 -7.323870 -2.854107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073361 0.000000 3 H 1.074659 1.824724 0.000000 4 C 1.316110 2.091819 2.092528 0.000000 5 H 2.072596 2.416112 3.042250 1.076956 0.000000 6 C 2.505331 3.486366 2.763701 1.508847 2.198878 7 H 3.223847 4.126098 3.544382 2.138791 2.524055 8 H 2.634111 3.704846 2.445730 2.138016 3.073495 9 C 3.544608 4.421548 3.833342 2.528394 2.870669 10 H 3.923533 4.634426 4.454487 2.753517 2.667121 11 H 3.443050 4.251938 3.631156 2.738839 3.178443 12 C 4.832692 5.794486 4.918263 3.863550 4.264287 13 H 5.024303 6.046478 4.874976 4.269254 4.878787 14 C 5.932806 6.849724 6.125013 4.827670 5.016821 15 H 6.848785 7.805807 6.942232 5.790496 6.041498 16 H 6.123608 6.942841 6.490418 4.909978 4.863907 6 7 8 9 10 6 C 0.000000 7 H 1.085532 0.000000 8 H 1.084802 1.752612 0.000000 9 C 1.552746 2.156192 2.169964 0.000000 10 H 2.169678 2.494156 3.059176 1.084690 0.000000 11 H 2.156330 3.040527 2.497875 1.085607 1.752592 12 C 2.528172 2.742216 2.749741 1.508980 2.138131 13 H 2.881139 3.199320 2.675530 2.199444 3.073058 14 C 3.534595 3.429169 3.909229 2.505111 2.634878 15 H 4.413919 4.243009 4.621273 3.486365 3.705370 16 H 3.817246 3.604201 4.435565 2.763108 2.446979 11 12 13 14 15 11 H 0.000000 12 C 2.139274 0.000000 13 H 2.517763 1.076883 0.000000 14 C 3.230602 1.316224 2.072581 0.000000 15 H 4.131511 2.092038 2.416273 1.073382 0.000000 16 H 3.554492 2.092594 3.042212 1.074671 1.824687 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 -2.956537 0.222671 0.137816 2 1 0 -3.874194 -0.266662 0.403453 3 1 0 -2.975186 1.297121 0.127800 4 6 0 -1.869213 -0.455394 -0.162353 5 1 0 -1.889192 -1.531953 -0.140979 6 6 0 -0.541597 0.162315 -0.526344 7 1 0 -0.206912 -0.216882 -1.486851 8 1 0 -0.645553 1.238522 -0.614474 9 6 0 0.544308 -0.166770 0.533625 10 1 0 0.651153 -1.242853 0.618362 11 1 0 0.207663 0.208430 1.495102 12 6 0 1.870402 0.455916 0.172021 13 1 0 1.893873 1.532538 0.175040 14 6 0 2.952637 -0.218556 -0.154016 15 1 0 3.869558 0.273696 -0.416872 16 1 0 2.968784 -1.293048 -0.165077 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8702788 1.3649331 1.3478923 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 213.1169371591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692532342 A.U. after 9 cycles Convg = 0.4341D-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 -0.000034958 -0.000003680 0.000050050 2 1 -0.000009196 0.000009565 0.000012663 3 1 0.000019031 0.000015361 -0.000015519 4 6 0.000030823 0.000002922 -0.000101502 5 1 0.000020247 0.000032433 -0.000001139 6 6 0.000029684 0.000092522 0.000025930 7 1 0.000022866 0.000010684 -0.000008072 8 1 -0.000039408 -0.000033900 -0.000022450 9 6 -0.000019345 -0.000102081 0.000184695 10 1 0.000023305 0.000053254 -0.000064277 11 1 0.000020256 -0.000093334 -0.000053307 12 6 -0.000089149 -0.000072468 -0.000084611 13 1 0.000115194 0.000076801 -0.000032930 14 6 -0.000297058 -0.000091735 0.000200879 15 1 0.000081810 0.000044346 -0.000033552 16 1 0.000125897 0.000059309 -0.000056859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297058 RMS 0.000079850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149911 RMS 0.000044554 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.26D-05 DEPred=-3.32D-05 R= 9.81D-01 SS= 1.41D+00 RLast= 4.42D-02 DXNew= 8.4853D-01 1.3261D-01 Trust test= 9.81D-01 RLast= 4.42D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00240 0.00595 0.00649 0.01715 0.02019 Eigenvalues --- 0.03190 0.03196 0.03199 0.03499 0.04202 Eigenvalues --- 0.04783 0.05445 0.05453 0.09087 0.09138 Eigenvalues --- 0.12655 0.12968 0.15975 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.21911 0.21981 Eigenvalues --- 0.21998 0.22904 0.27700 0.31444 0.31510 Eigenvalues --- 0.34981 0.35220 0.35523 0.35693 0.36354 Eigenvalues --- 0.36366 0.36656 0.36658 0.36806 0.36812 Eigenvalues --- 0.62910 0.630691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.60596464D-07. DIIS coeffs: 0.79605 0.13638 0.06757 Iteration 1 RMS(Cart)= 0.00347638 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02836 0.00001 0.00002 0.00000 0.00002 2.02838 R2 2.03081 -0.00001 -0.00002 0.00002 -0.00001 2.03080 R3 2.48709 0.00005 0.00004 0.00001 0.00005 2.48714 R4 2.03515 0.00000 -0.00001 0.00002 0.00000 2.03516 R5 2.85131 0.00004 0.00005 0.00004 0.00009 2.85139 R6 2.05136 0.00002 0.00013 -0.00009 0.00004 2.05140 R7 2.04998 -0.00004 -0.00012 0.00003 -0.00008 2.04989 R8 2.93426 0.00012 0.00007 0.00023 0.00030 2.93457 R9 2.04977 0.00004 0.00041 -0.00039 0.00002 2.04979 R10 2.05150 -0.00007 -0.00044 0.00039 -0.00005 2.05145 R11 2.85156 -0.00004 0.00008 -0.00022 -0.00014 2.85141 R12 2.03501 0.00001 0.00004 -0.00002 0.00002 2.03503 R13 2.48730 -0.00009 -0.00005 -0.00005 -0.00010 2.48721 R14 2.02840 -0.00001 -0.00001 0.00000 -0.00001 2.02839 R15 2.03083 0.00000 -0.00001 0.00000 -0.00001 2.03082 A1 2.03004 -0.00001 0.00001 -0.00006 -0.00005 2.02999 A2 2.12691 0.00001 0.00004 0.00000 0.00004 2.12695 A3 2.12623 0.00000 -0.00006 0.00006 0.00001 2.12624 A4 2.08882 -0.00001 0.00003 -0.00013 -0.00010 2.08872 A5 2.17856 -0.00002 0.00008 -0.00022 -0.00013 2.17842 A6 2.01568 0.00003 -0.00011 0.00034 0.00023 2.01590 A7 1.91955 -0.00005 -0.00027 0.00009 -0.00018 1.91937 A8 1.91923 0.00002 0.00015 0.00008 0.00023 1.91946 A9 1.94325 0.00008 0.00015 0.00013 0.00028 1.94353 A10 1.87991 0.00001 -0.00002 -0.00003 -0.00006 1.87985 A11 1.89059 0.00001 0.00009 0.00021 0.00030 1.89089 A12 1.91000 -0.00008 -0.00011 -0.00049 -0.00059 1.90940 A13 1.90972 -0.00006 -0.00030 -0.00016 -0.00045 1.90927 A14 1.89070 0.00004 0.00028 0.00021 0.00049 1.89119 A15 1.94287 0.00005 0.00054 -0.00060 -0.00005 1.94281 A16 1.87992 0.00002 -0.00005 0.00023 0.00017 1.88009 A17 1.91935 0.00001 -0.00017 0.00013 -0.00003 1.91931 A18 1.91998 -0.00006 -0.00034 0.00022 -0.00011 1.91987 A19 2.01644 -0.00005 0.00017 -0.00049 -0.00030 2.01614 A20 2.17788 0.00003 -0.00017 0.00031 0.00016 2.17804 A21 2.08872 0.00002 -0.00007 0.00017 0.00012 2.08884 A22 2.12708 -0.00001 -0.00003 0.00001 -0.00003 2.12706 A23 2.12615 0.00000 -0.00002 0.00004 0.00003 2.12618 A24 2.02993 0.00001 0.00005 -0.00003 0.00002 2.02995 D1 -0.00333 0.00001 -0.00005 0.00014 0.00010 -0.00323 D2 -3.12662 0.00001 -0.00029 0.00073 0.00044 -3.12618 D3 3.14126 0.00002 0.00009 0.00037 0.00046 -3.14146 D4 0.01797 0.00003 -0.00016 0.00096 0.00081 0.01877 D5 -2.17983 0.00000 0.00068 -0.00218 -0.00150 -2.18132 D6 -0.11238 0.00000 0.00058 -0.00212 -0.00153 -0.11392 D7 2.00759 -0.00004 0.00065 -0.00259 -0.00194 2.00565 D8 0.97938 0.00001 0.00045 -0.00161 -0.00116 0.97822 D9 3.04682 0.00000 0.00035 -0.00155 -0.00120 3.04562 D10 -1.11639 -0.00003 0.00041 -0.00202 -0.00160 -1.11800 D11 1.02060 -0.00001 -0.00232 -0.00124 -0.00356 1.01704 D12 -1.02437 -0.00003 -0.00225 -0.00154 -0.00379 -1.02816 D13 -3.13754 -0.00001 -0.00236 -0.00158 -0.00394 -3.14148 D14 -1.09220 -0.00001 -0.00215 -0.00157 -0.00371 -1.09591 D15 -3.13717 -0.00003 -0.00207 -0.00187 -0.00394 -3.14111 D16 1.03284 -0.00001 -0.00219 -0.00190 -0.00409 1.02875 D17 -3.13725 0.00001 -0.00211 -0.00138 -0.00349 -3.14073 D18 1.10097 -0.00001 -0.00204 -0.00168 -0.00372 1.09725 D19 -1.01220 0.00001 -0.00215 -0.00172 -0.00387 -1.01607 D20 1.13947 -0.00003 0.00225 -0.00721 -0.00496 1.13451 D21 -1.98387 0.00001 0.00252 -0.00654 -0.00402 -1.98788 D22 -3.02427 -0.00006 0.00213 -0.00772 -0.00559 -3.02986 D23 0.13558 -0.00002 0.00240 -0.00705 -0.00465 0.13093 D24 -0.95647 -0.00007 0.00176 -0.00723 -0.00547 -0.96194 D25 2.20338 -0.00003 0.00203 -0.00655 -0.00453 2.19885 D26 3.12636 -0.00011 -0.00056 -0.00167 -0.00223 3.12413 D27 -0.02279 0.00011 0.00118 0.00157 0.00274 -0.02004 D28 0.00373 -0.00006 -0.00029 -0.00096 -0.00125 0.00248 D29 3.13776 0.00015 0.00145 0.00227 0.00373 3.14149 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011317 0.001800 NO RMS Displacement 0.003476 0.001200 NO Predicted change in Energy=-1.769980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.238894 -1.947348 0.027012 2 1 0 -0.237011 -0.986452 -0.021159 3 1 0 0.796525 -2.158419 0.921093 4 6 0 0.147894 -2.817841 -0.955929 5 1 0 -0.420160 -2.570047 -1.836696 6 6 0 0.772517 -4.191369 -0.950834 7 1 0 1.402860 -4.315281 -1.825900 8 1 0 1.399079 -4.310304 -0.073353 9 6 0 -0.309796 -5.304862 -0.966622 10 1 0 -0.935704 -5.186332 -1.844556 11 1 0 -0.940630 -5.180908 -0.091881 12 6 0 0.315813 -6.677952 -0.961359 13 1 0 0.870722 -6.931498 -0.073953 14 6 0 0.241249 -7.541028 -1.952243 15 1 0 0.718487 -8.501293 -1.904563 16 1 0 -0.303037 -7.323879 -2.853079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073372 0.000000 3 H 1.074655 1.824704 0.000000 4 C 1.316135 2.091873 2.092551 0.000000 5 H 2.072562 2.416090 3.042229 1.076958 0.000000 6 C 2.505307 3.486393 2.763615 1.508893 2.199072 7 H 3.224161 4.126424 3.544809 2.138719 2.523760 8 H 2.634325 3.705066 2.445937 2.138189 3.073680 9 C 3.544189 4.421297 3.832430 2.528808 2.872007 10 H 3.920902 4.631624 4.451706 2.752016 2.666608 11 H 3.444027 4.253650 3.630325 2.741450 3.183058 12 C 4.833364 5.795064 4.919440 3.863766 4.264124 13 H 5.025053 6.047598 4.876259 4.268787 4.878104 14 C 5.933524 6.849838 6.126733 4.828028 5.016120 15 H 6.849466 7.805961 6.944240 5.790260 6.039934 16 H 6.123374 6.941694 6.491178 4.909878 4.862682 6 7 8 9 10 6 C 0.000000 7 H 1.085555 0.000000 8 H 1.084757 1.752558 0.000000 9 C 1.552906 2.156576 2.169638 0.000000 10 H 2.169496 2.495588 3.058725 1.084702 0.000000 11 H 2.156817 3.041065 2.496504 1.085581 1.752690 12 C 2.528198 2.740678 2.750959 1.508904 2.138051 13 H 2.878693 3.193287 2.673915 2.199188 3.073079 14 C 3.536281 3.430851 3.912591 2.505102 2.634655 15 H 4.414518 4.242316 4.623951 3.486298 3.705255 16 H 3.819421 3.607886 4.439111 2.763186 2.446732 11 12 13 14 15 11 H 0.000000 12 C 2.139108 0.000000 13 H 2.519104 1.076894 0.000000 14 C 3.229233 1.316172 2.072616 0.000000 15 H 4.130792 2.091973 2.416312 1.073377 0.000000 16 H 3.552896 2.092559 3.042238 1.074666 1.824690 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 -2.956769 0.220515 0.139550 2 1 0 -3.873896 -0.270711 0.403564 3 1 0 -2.976355 1.294978 0.134148 4 6 0 -1.869101 -0.455335 -0.164453 5 1 0 -1.888355 -1.531996 -0.148053 6 6 0 -0.542103 0.165269 -0.525960 7 1 0 -0.206969 -0.210136 -1.487825 8 1 0 -0.647059 1.241640 -0.610258 9 6 0 0.544253 -0.165706 0.533192 10 1 0 0.649712 -1.242031 0.616753 11 1 0 0.209161 0.209167 1.495310 12 6 0 1.870781 0.455450 0.170869 13 1 0 1.894005 1.532092 0.169773 14 6 0 2.953178 -0.220127 -0.152119 15 1 0 3.869812 0.271240 -0.417599 16 1 0 2.968509 -1.294635 -0.162291 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8754962 1.3646899 1.3476223 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 213.1105226978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692534116 A.U. after 9 cycles Convg = 0.3399D-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 -0.000006762 0.000005962 0.000017232 2 1 0.000001159 0.000005846 0.000002660 3 1 -0.000002787 0.000000578 -0.000002458 4 6 -0.000011204 -0.000018654 0.000001313 5 1 0.000021306 0.000000511 -0.000000228 6 6 0.000012705 0.000037077 0.000047746 7 1 -0.000019953 -0.000022120 -0.000010649 8 1 0.000006749 0.000022685 0.000000667 9 6 -0.000000758 -0.000014677 0.000012931 10 1 -0.000019174 0.000011248 -0.000037882 11 1 0.000025604 -0.000015064 -0.000043733 12 6 -0.000034020 -0.000027870 -0.000018285 13 1 0.000039462 0.000009367 -0.000002168 14 6 0.000034326 0.000025333 0.000003555 15 1 -0.000025466 -0.000010544 0.000016190 16 1 -0.000021187 -0.000009678 0.000013111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047746 RMS 0.000020071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051838 RMS 0.000017656 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.77D-06 DEPred=-1.77D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3480D-02 Trust test= 1.00D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00236 0.00363 0.00649 0.01719 0.02015 Eigenvalues --- 0.03193 0.03197 0.03240 0.04198 0.04755 Eigenvalues --- 0.04895 0.05452 0.05570 0.09088 0.09141 Eigenvalues --- 0.12757 0.13622 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16128 0.21902 0.21983 Eigenvalues --- 0.22124 0.23031 0.27650 0.31508 0.31564 Eigenvalues --- 0.34884 0.35244 0.35487 0.35804 0.36353 Eigenvalues --- 0.36386 0.36655 0.36658 0.36806 0.36810 Eigenvalues --- 0.62911 0.629791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.14885772D-07. DIIS coeffs: 1.39145 -0.25214 -0.09344 -0.04588 Iteration 1 RMS(Cart)= 0.00485614 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02838 0.00000 0.00000 0.00002 0.00002 2.02840 R2 2.03080 0.00000 0.00001 -0.00002 -0.00001 2.03079 R3 2.48714 0.00002 -0.00001 0.00006 0.00005 2.48719 R4 2.03516 -0.00001 0.00001 -0.00004 -0.00003 2.03512 R5 2.85139 -0.00001 0.00000 -0.00001 -0.00001 2.85139 R6 2.05140 0.00000 -0.00007 0.00008 0.00001 2.05141 R7 2.04989 0.00000 0.00005 -0.00007 -0.00002 2.04987 R8 2.93457 0.00002 0.00007 0.00015 0.00022 2.93479 R9 2.04979 0.00004 -0.00027 0.00036 0.00009 2.04988 R10 2.05145 -0.00005 0.00028 -0.00040 -0.00012 2.05133 R11 2.85141 0.00001 -0.00011 0.00006 -0.00005 2.85136 R12 2.03503 0.00002 -0.00002 0.00008 0.00006 2.03510 R13 2.48721 -0.00003 -0.00001 -0.00008 -0.00009 2.48712 R14 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R15 2.03082 0.00000 0.00000 -0.00001 -0.00001 2.03081 A1 2.02999 0.00000 -0.00003 -0.00002 -0.00005 2.02995 A2 2.12695 0.00001 -0.00001 0.00006 0.00005 2.12700 A3 2.12624 0.00000 0.00004 -0.00004 0.00000 2.12624 A4 2.08872 0.00000 -0.00006 0.00004 -0.00002 2.08870 A5 2.17842 0.00000 -0.00011 0.00003 -0.00008 2.17834 A6 2.01590 -0.00001 0.00017 -0.00006 0.00011 2.01601 A7 1.91937 0.00002 0.00011 -0.00001 0.00010 1.91947 A8 1.91946 -0.00002 -0.00001 -0.00007 -0.00007 1.91939 A9 1.94353 0.00000 0.00001 0.00006 0.00007 1.94360 A10 1.87985 0.00001 -0.00001 0.00010 0.00010 1.87995 A11 1.89089 -0.00002 0.00006 -0.00011 -0.00005 1.89084 A12 1.90940 0.00002 -0.00016 0.00002 -0.00014 1.90926 A13 1.90927 0.00000 0.00002 0.00006 0.00008 1.90934 A14 1.89119 -0.00003 0.00000 -0.00017 -0.00017 1.89102 A15 1.94281 0.00004 -0.00039 0.00048 0.00008 1.94290 A16 1.88009 0.00001 0.00010 -0.00006 0.00005 1.88014 A17 1.91931 -0.00001 0.00010 0.00010 0.00019 1.91951 A18 1.91987 -0.00002 0.00019 -0.00043 -0.00024 1.91963 A19 2.01614 -0.00001 -0.00024 0.00001 -0.00024 2.01590 A20 2.17804 0.00002 0.00018 0.00005 0.00022 2.17826 A21 2.08884 -0.00001 0.00010 -0.00005 0.00003 2.08887 A22 2.12706 0.00000 0.00001 -0.00005 -0.00004 2.12701 A23 2.12618 0.00000 0.00002 0.00000 0.00002 2.12620 A24 2.02995 0.00000 -0.00003 0.00005 0.00002 2.02997 D1 -0.00323 0.00000 0.00007 0.00004 0.00011 -0.00312 D2 -3.12618 0.00000 0.00037 -0.00029 0.00008 -3.12610 D3 -3.14146 0.00000 0.00012 0.00015 0.00027 -3.14120 D4 0.01877 0.00000 0.00042 -0.00019 0.00023 0.01901 D5 -2.18132 -0.00001 -0.00105 -0.00166 -0.00271 -2.18404 D6 -0.11392 -0.00001 -0.00100 -0.00158 -0.00258 -0.11649 D7 2.00565 0.00000 -0.00120 -0.00156 -0.00276 2.00289 D8 0.97822 -0.00002 -0.00076 -0.00199 -0.00274 0.97547 D9 3.04562 -0.00001 -0.00070 -0.00190 -0.00261 3.04301 D10 -1.11800 0.00000 -0.00091 -0.00188 -0.00279 -1.12079 D11 1.01704 0.00000 0.00018 -0.00135 -0.00117 1.01587 D12 -1.02816 0.00000 0.00004 -0.00122 -0.00117 -1.02934 D13 -3.14148 0.00002 0.00005 -0.00087 -0.00082 3.14089 D14 -1.09591 -0.00001 0.00000 -0.00130 -0.00130 -1.09721 D15 -3.14111 0.00000 -0.00014 -0.00117 -0.00131 3.14076 D16 1.02875 0.00001 -0.00013 -0.00082 -0.00095 1.02780 D17 -3.14073 -0.00001 0.00006 -0.00137 -0.00131 3.14114 D18 1.09725 -0.00001 -0.00008 -0.00124 -0.00132 1.09593 D19 -1.01607 0.00001 -0.00006 -0.00090 -0.00096 -1.01703 D20 1.13451 -0.00004 -0.00346 -0.00457 -0.00803 1.12648 D21 -1.98788 -0.00005 -0.00329 -0.00546 -0.00875 -1.99663 D22 -3.02986 -0.00001 -0.00363 -0.00411 -0.00775 -3.03761 D23 0.13093 -0.00002 -0.00346 -0.00500 -0.00846 0.12247 D24 -0.96194 -0.00002 -0.00333 -0.00438 -0.00771 -0.96966 D25 2.19885 -0.00003 -0.00316 -0.00527 -0.00843 2.19042 D26 3.12413 0.00003 -0.00048 0.00160 0.00112 3.12525 D27 -0.02004 -0.00002 0.00028 0.00035 0.00063 -0.01941 D28 0.00248 0.00002 -0.00030 0.00068 0.00038 0.00286 D29 3.14149 -0.00003 0.00046 -0.00057 -0.00011 3.14138 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.018045 0.001800 NO RMS Displacement 0.004855 0.001200 NO Predicted change in Energy=-6.707519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236021 -1.947831 0.028308 2 1 0 -0.240021 -0.987015 -0.020364 3 1 0 0.790222 -2.159931 0.924270 4 6 0 0.149309 -2.816966 -0.956258 5 1 0 -0.415179 -2.568054 -1.838979 6 6 0 0.774364 -4.190291 -0.950450 7 1 0 1.406223 -4.313896 -1.824471 8 1 0 1.399377 -4.309205 -0.071876 9 6 0 -0.307566 -5.304289 -0.968225 10 1 0 -0.932913 -5.185173 -1.846540 11 1 0 -0.938990 -5.181358 -0.093844 12 6 0 0.318464 -6.677158 -0.963394 13 1 0 0.878972 -6.928064 -0.078720 14 6 0 0.237455 -7.543227 -1.951092 15 1 0 0.714550 -8.503554 -1.903316 16 1 0 -0.312586 -7.328799 -2.849071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073383 0.000000 3 H 1.074650 1.824682 0.000000 4 C 1.316163 2.091936 2.092570 0.000000 5 H 2.072559 2.416138 3.042220 1.076940 0.000000 6 C 2.505277 3.486404 2.763547 1.508890 2.199125 7 H 3.224970 4.127112 3.546068 2.138791 2.523030 8 H 2.634297 3.705026 2.445967 2.138125 3.073577 9 C 3.543216 4.420617 3.830622 2.528963 2.873461 10 H 3.919419 4.630286 4.449570 2.751765 2.667850 11 H 3.442567 4.252819 3.627086 2.741988 3.185786 12 C 4.832888 5.794734 4.918452 3.863903 4.264929 13 H 5.022705 6.045793 4.873290 4.266569 4.876785 14 C 5.935190 6.851248 6.128061 4.830632 5.019048 15 H 6.851108 7.807373 6.945684 5.792556 6.042400 16 H 6.126590 6.944427 6.493958 4.914542 4.867803 6 7 8 9 10 6 C 0.000000 7 H 1.085558 0.000000 8 H 1.084747 1.752615 0.000000 9 C 1.553023 2.156643 2.169629 0.000000 10 H 2.169691 2.496231 3.058812 1.084751 0.000000 11 H 2.156749 3.040984 2.495815 1.085518 1.752710 12 C 2.528343 2.740379 2.751433 1.508876 2.138203 13 H 2.875110 3.187399 2.670074 2.199031 3.073399 14 C 3.540018 3.436659 3.916684 2.505178 2.634598 15 H 4.417666 4.247101 4.627713 3.486318 3.705268 16 H 3.825762 3.618528 4.445400 2.763377 2.446427 11 12 13 14 15 11 H 0.000000 12 C 2.138861 0.000000 13 H 2.521150 1.076926 0.000000 14 C 3.226734 1.316125 2.072618 0.000000 15 H 4.128604 2.091904 2.416268 1.073374 0.000000 16 H 3.548966 2.092520 3.042243 1.074659 1.824695 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 2.956606 -0.219228 0.143878 2 1 0 3.873459 0.273711 0.405682 3 1 0 2.975801 -1.293701 0.147047 4 6 0 1.869771 0.454587 -0.167654 5 1 0 1.889486 1.531320 -0.159999 6 6 0 0.543238 -0.168503 -0.526565 7 1 0 0.208619 0.201182 -1.490827 8 1 0 0.648633 -1.245306 -0.604418 9 6 0 -0.544151 0.168153 0.529904 10 1 0 -0.649287 1.244958 0.608148 11 1 0 -0.210095 -0.202199 1.494059 12 6 0 -1.870482 -0.454535 0.169610 13 1 0 -1.891657 -1.531249 0.166591 14 6 0 -2.955103 0.219574 -0.148759 15 1 0 -3.871703 -0.273065 -0.411976 16 1 0 -2.972531 1.294061 -0.156793 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8939929 1.3641331 1.3469697 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 213.0986810453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692535113 A.U. after 13 cycles Convg = 0.7583D-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 0.000000582 -0.000003104 -0.000011862 2 1 0.000000220 -0.000005028 -0.000002428 3 1 -0.000004033 -0.000005727 0.000004068 4 6 -0.000003081 0.000006523 0.000023706 5 1 0.000003526 -0.000009837 -0.000001771 6 6 -0.000029575 -0.000017622 0.000019411 7 1 -0.000013357 -0.000000182 -0.000004552 8 1 0.000015595 0.000015567 0.000003202 9 6 0.000069401 0.000053365 -0.000031379 10 1 -0.000003591 -0.000013506 -0.000003420 11 1 -0.000014452 0.000004502 0.000001901 12 6 -0.000034194 0.000008447 0.000029359 13 1 0.000014374 -0.000005385 -0.000008358 14 6 0.000014935 -0.000016642 -0.000027836 15 1 -0.000008141 -0.000006041 0.000004562 16 1 -0.000008208 -0.000005329 0.000005394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069401 RMS 0.000018400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058592 RMS 0.000013675 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.97D-07 DEPred=-6.71D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.15D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00209 0.00263 0.00649 0.01722 0.02020 Eigenvalues --- 0.03196 0.03206 0.03237 0.04206 0.04706 Eigenvalues --- 0.04848 0.05455 0.05605 0.09110 0.09162 Eigenvalues --- 0.12787 0.13471 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16013 0.16231 0.21848 0.21999 Eigenvalues --- 0.22380 0.23430 0.28043 0.31510 0.31674 Eigenvalues --- 0.35107 0.35252 0.35582 0.35957 0.36354 Eigenvalues --- 0.36391 0.36655 0.36662 0.36806 0.36822 Eigenvalues --- 0.62917 0.634261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.88578285D-08. DIIS coeffs: 1.40484 -0.40896 0.02708 -0.01202 -0.01094 Iteration 1 RMS(Cart)= 0.00268284 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 0.00000 0.00001 -0.00002 -0.00001 2.02839 R2 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R3 2.48719 -0.00002 0.00002 -0.00004 -0.00002 2.48716 R4 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R5 2.85139 -0.00001 -0.00001 -0.00005 -0.00005 2.85134 R6 2.05141 0.00000 -0.00002 0.00001 -0.00001 2.05140 R7 2.04987 0.00001 0.00001 0.00001 0.00002 2.04989 R8 2.93479 -0.00003 0.00008 -0.00018 -0.00009 2.93469 R9 2.04988 0.00000 -0.00002 0.00002 0.00000 2.04988 R10 2.05133 0.00001 0.00001 0.00004 0.00005 2.05138 R11 2.85136 0.00001 -0.00003 0.00004 0.00001 2.85137 R12 2.03510 0.00000 0.00002 0.00000 0.00002 2.03511 R13 2.48712 0.00003 -0.00003 0.00007 0.00004 2.48716 R14 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R15 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 A1 2.02995 0.00000 -0.00002 0.00004 0.00002 2.02996 A2 2.12700 0.00000 0.00002 -0.00003 -0.00001 2.12698 A3 2.12624 0.00000 0.00001 -0.00001 -0.00001 2.12623 A4 2.08870 0.00001 -0.00001 0.00006 0.00005 2.08874 A5 2.17834 0.00000 -0.00003 0.00000 -0.00003 2.17831 A6 2.01601 -0.00001 0.00005 -0.00007 -0.00002 2.01599 A7 1.91947 0.00001 0.00010 -0.00011 -0.00001 1.91945 A8 1.91939 0.00000 -0.00007 0.00004 -0.00003 1.91936 A9 1.94360 -0.00003 0.00001 -0.00018 -0.00017 1.94343 A10 1.87995 0.00000 0.00004 0.00004 0.00008 1.88003 A11 1.89084 0.00000 -0.00007 0.00011 0.00004 1.89088 A12 1.90926 0.00003 -0.00001 0.00011 0.00011 1.90937 A13 1.90934 0.00000 0.00012 -0.00004 0.00008 1.90942 A14 1.89102 -0.00002 -0.00015 0.00005 -0.00011 1.89092 A15 1.94290 0.00006 -0.00002 0.00036 0.00034 1.94324 A16 1.88014 0.00000 0.00003 -0.00012 -0.00009 1.88005 A17 1.91951 -0.00003 0.00012 -0.00025 -0.00013 1.91938 A18 1.91963 -0.00001 -0.00010 -0.00001 -0.00011 1.91952 A19 2.01590 0.00001 -0.00011 0.00006 -0.00005 2.01585 A20 2.17826 0.00001 0.00011 0.00003 0.00013 2.17839 A21 2.08887 -0.00001 0.00002 -0.00009 -0.00008 2.08880 A22 2.12701 0.00000 -0.00001 0.00000 -0.00001 2.12700 A23 2.12620 0.00000 0.00001 0.00001 0.00002 2.12621 A24 2.02997 0.00000 0.00000 -0.00001 0.00000 2.02997 D1 -0.00312 0.00000 0.00005 -0.00006 -0.00001 -0.00313 D2 -3.12610 0.00000 0.00006 0.00020 0.00025 -3.12585 D3 -3.14120 -0.00001 0.00010 -0.00033 -0.00023 -3.14142 D4 0.01901 -0.00001 0.00010 -0.00007 0.00003 0.01904 D5 -2.18404 -0.00001 -0.00119 -0.00050 -0.00169 -2.18573 D6 -0.11649 -0.00001 -0.00112 -0.00050 -0.00162 -0.11811 D7 2.00289 0.00000 -0.00117 -0.00045 -0.00162 2.00127 D8 0.97547 -0.00001 -0.00118 -0.00026 -0.00144 0.97403 D9 3.04301 -0.00001 -0.00112 -0.00025 -0.00137 3.04165 D10 -1.12079 0.00000 -0.00117 -0.00020 -0.00137 -1.12216 D11 1.01587 0.00000 -0.00004 0.00072 0.00068 1.01655 D12 -1.02934 0.00001 -0.00005 0.00086 0.00081 -1.02853 D13 3.14089 0.00001 0.00018 0.00062 0.00080 -3.14150 D14 -1.09721 0.00000 -0.00012 0.00090 0.00078 -1.09644 D15 3.14076 0.00001 -0.00013 0.00104 0.00091 -3.14152 D16 1.02780 0.00001 0.00010 0.00080 0.00090 1.02870 D17 3.14114 -0.00001 -0.00013 0.00073 0.00060 -3.14144 D18 1.09593 0.00000 -0.00014 0.00087 0.00073 1.09666 D19 -1.01703 0.00000 0.00009 0.00063 0.00072 -1.01631 D20 1.12648 -0.00002 -0.00371 -0.00053 -0.00423 1.12225 D21 -1.99663 -0.00002 -0.00384 -0.00070 -0.00455 -2.00118 D22 -3.03761 0.00001 -0.00349 -0.00051 -0.00399 -3.04160 D23 0.12247 0.00001 -0.00363 -0.00068 -0.00431 0.11816 D24 -0.96966 -0.00001 -0.00344 -0.00081 -0.00425 -0.97391 D25 2.19042 -0.00002 -0.00357 -0.00099 -0.00456 2.18586 D26 3.12525 0.00001 0.00036 0.00013 0.00049 3.12574 D27 -0.01941 -0.00001 -0.00006 0.00046 0.00040 -0.01902 D28 0.00286 0.00001 0.00022 -0.00005 0.00017 0.00303 D29 3.14138 -0.00001 -0.00020 0.00028 0.00007 3.14145 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008503 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-1.714684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234570 -1.948453 0.029506 2 1 0 -0.241917 -0.987846 -0.018791 3 1 0 0.787227 -2.161439 0.926216 4 6 0 0.149980 -2.816413 -0.956264 5 1 0 -0.413159 -2.566771 -1.839632 6 6 0 0.775521 -4.189487 -0.950931 7 1 0 1.407693 -4.312420 -1.824815 8 1 0 1.400245 -4.308598 -0.072164 9 6 0 -0.306154 -5.303647 -0.969688 10 1 0 -0.930808 -5.184672 -1.848515 11 1 0 -0.938389 -5.180697 -0.095863 12 6 0 0.319654 -6.676621 -0.964219 13 1 0 0.882680 -6.925998 -0.080701 14 6 0 0.235440 -7.544695 -1.949917 15 1 0 0.712204 -8.505158 -1.901491 16 1 0 -0.317085 -7.331895 -2.846751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074654 1.824691 0.000000 4 C 1.316150 2.091912 2.092559 0.000000 5 H 2.072571 2.416152 3.042226 1.076934 0.000000 6 C 2.505218 3.486340 2.763475 1.508862 2.199081 7 H 3.225378 4.127436 3.546811 2.138752 2.522501 8 H 2.634278 3.704989 2.445986 2.138086 3.073490 9 C 3.542330 4.419781 3.829283 2.528749 2.873802 10 H 3.918952 4.629882 4.448676 2.751885 2.668604 11 H 3.440778 4.251002 3.624682 2.741292 3.185782 12 C 4.832216 5.794080 4.917239 3.863944 4.265470 13 H 5.020772 6.044022 4.870731 4.265226 4.876053 14 C 5.935996 6.851962 6.128300 4.832319 5.021212 15 H 6.851808 7.808002 6.945814 5.794081 6.044395 16 H 6.128509 6.946219 6.495260 4.917486 4.871337 6 7 8 9 10 6 C 0.000000 7 H 1.085554 0.000000 8 H 1.084758 1.752671 0.000000 9 C 1.552973 2.156627 2.169670 0.000000 10 H 2.169703 2.495991 3.058879 1.084751 0.000000 11 H 2.156647 3.040933 2.496062 1.085545 1.752672 12 C 2.528602 2.741149 2.751540 1.508882 2.138118 13 H 2.873548 3.185649 2.668095 2.199010 3.073454 14 C 3.542186 3.440556 3.918552 2.505288 2.634412 15 H 4.419569 4.250722 4.629358 3.486400 3.705121 16 H 3.829184 3.624423 4.448357 2.763562 2.446160 11 12 13 14 15 11 H 0.000000 12 C 2.138809 0.000000 13 H 2.522418 1.076936 0.000000 14 C 3.225504 1.316147 2.072600 0.000000 15 H 4.127564 2.091918 2.416213 1.073377 0.000000 16 H 3.546978 2.092546 3.042239 1.074654 1.824692 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 -2.956273 0.219073 0.146410 2 1 0 -3.872977 -0.274352 0.407800 3 1 0 -2.974870 1.293542 0.153617 4 6 0 -1.870241 -0.454157 -0.169101 5 1 0 -1.890426 -1.530895 -0.165249 6 6 0 -0.543885 0.169579 -0.527422 7 1 0 -0.209938 -0.197948 -1.492735 8 1 0 -0.649215 1.246585 -0.602671 9 6 0 0.543943 -0.169833 0.527639 10 1 0 0.649421 -1.246823 0.602816 11 1 0 0.209996 0.197608 1.492975 12 6 0 1.870168 0.454133 0.169146 13 1 0 1.890061 1.530879 0.165434 14 6 0 2.956292 -0.218818 -0.146635 15 1 0 3.872823 0.274827 -0.408214 16 1 0 2.975099 -1.293281 -0.153994 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9036079 1.3638754 1.3466643 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 213.0943251633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.692535291 A.U. after 13 cycles Convg = 0.4233D-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 -0.000008427 0.000001163 0.000002914 2 1 0.000002118 0.000001053 -0.000001315 3 1 0.000003598 0.000000514 -0.000002536 4 6 -0.000008880 0.000007294 0.000010436 5 1 0.000003766 -0.000001712 -0.000003559 6 6 -0.000018417 -0.000028383 0.000001357 7 1 0.000002277 -0.000001985 0.000001726 8 1 0.000006197 0.000005507 -0.000002244 9 6 0.000034102 0.000025860 -0.000017460 10 1 -0.000008316 -0.000002475 -0.000001560 11 1 -0.000002667 -0.000002607 0.000003448 12 6 -0.000007083 -0.000001088 0.000013061 13 1 -0.000000140 -0.000008308 -0.000001582 14 6 0.000013478 0.000009132 -0.000009565 15 1 -0.000005141 -0.000001324 0.000004368 16 1 -0.000006465 -0.000002640 0.000002511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034102 RMS 0.000009793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024165 RMS 0.000005677 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.78D-07 DEPred=-1.71D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00201 0.00271 0.00649 0.01730 0.02029 Eigenvalues --- 0.03198 0.03229 0.03254 0.04206 0.04690 Eigenvalues --- 0.04849 0.05454 0.05528 0.09101 0.09131 Eigenvalues --- 0.12792 0.13389 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16018 0.16108 0.21885 0.22000 Eigenvalues --- 0.22135 0.22724 0.27956 0.31516 0.31665 Eigenvalues --- 0.35172 0.35247 0.35574 0.36112 0.36355 Eigenvalues --- 0.36425 0.36656 0.36667 0.36806 0.36831 Eigenvalues --- 0.62915 0.634481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.97704 0.06597 -0.08152 0.03588 0.00263 Iteration 1 RMS(Cart)= 0.00019271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R2 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R3 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85134 0.00001 0.00000 0.00003 0.00003 2.85137 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04989 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93469 -0.00002 0.00000 -0.00009 -0.00009 2.93461 R9 2.04988 0.00001 0.00001 0.00001 0.00001 2.04990 R10 2.05138 0.00000 -0.00001 0.00002 0.00001 2.05140 R11 2.85137 0.00000 0.00000 0.00000 0.00000 2.85138 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48716 0.00000 0.00000 0.00000 0.00000 2.48716 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 A1 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A2 2.12698 0.00000 0.00000 0.00000 0.00000 2.12699 A3 2.12623 0.00000 0.00000 -0.00001 -0.00001 2.12622 A4 2.08874 0.00000 0.00000 0.00001 0.00001 2.08875 A5 2.17831 0.00001 0.00001 0.00002 0.00003 2.17834 A6 2.01599 -0.00001 -0.00001 -0.00003 -0.00004 2.01595 A7 1.91945 0.00001 0.00001 -0.00001 0.00001 1.91946 A8 1.91936 0.00000 -0.00002 0.00001 0.00000 1.91936 A9 1.94343 -0.00001 0.00000 -0.00005 -0.00005 1.94338 A10 1.88003 0.00000 0.00000 -0.00004 -0.00003 1.88000 A11 1.89088 0.00000 -0.00002 0.00003 0.00000 1.89089 A12 1.90937 0.00001 0.00002 0.00005 0.00007 1.90944 A13 1.90942 0.00000 0.00003 0.00001 0.00003 1.90945 A14 1.89092 0.00000 -0.00003 0.00002 -0.00001 1.89091 A15 1.94324 0.00002 0.00001 0.00010 0.00010 1.94334 A16 1.88005 0.00000 0.00000 -0.00004 -0.00004 1.88001 A17 1.91938 -0.00001 0.00002 -0.00004 -0.00002 1.91936 A18 1.91952 -0.00001 -0.00002 -0.00005 -0.00007 1.91945 A19 2.01585 0.00001 0.00001 0.00006 0.00007 2.01592 A20 2.17839 -0.00001 0.00000 -0.00003 -0.00004 2.17836 A21 2.08880 0.00000 0.00000 -0.00003 -0.00003 2.08877 A22 2.12700 0.00000 0.00000 -0.00001 -0.00002 2.12698 A23 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A24 2.02997 0.00000 0.00000 0.00001 0.00001 2.02997 D1 -0.00313 0.00000 0.00000 -0.00001 -0.00001 -0.00314 D2 -3.12585 0.00000 -0.00002 -0.00009 -0.00011 -3.12596 D3 -3.14142 0.00000 0.00000 0.00016 0.00017 -3.14126 D4 0.01904 0.00000 -0.00002 0.00009 0.00007 0.01911 D5 -2.18573 0.00000 -0.00002 -0.00001 -0.00002 -2.18575 D6 -0.11811 0.00000 -0.00001 -0.00005 -0.00006 -0.11817 D7 2.00127 0.00000 0.00000 -0.00001 0.00000 2.00127 D8 0.97403 0.00000 -0.00004 -0.00008 -0.00012 0.97392 D9 3.04165 0.00000 -0.00004 -0.00012 -0.00015 3.04149 D10 -1.12216 0.00000 -0.00002 -0.00008 -0.00010 -1.12225 D11 1.01655 0.00000 0.00008 -0.00026 -0.00018 1.01637 D12 -1.02853 0.00000 0.00009 -0.00023 -0.00014 -1.02867 D13 -3.14150 0.00000 0.00013 -0.00024 -0.00012 3.14157 D14 -1.09644 0.00000 0.00008 -0.00024 -0.00016 -1.09660 D15 -3.14152 0.00000 0.00009 -0.00021 -0.00012 3.14155 D16 1.02870 0.00000 0.00013 -0.00022 -0.00010 1.02860 D17 -3.14144 0.00000 0.00008 -0.00024 -0.00016 3.14158 D18 1.09666 0.00000 0.00008 -0.00021 -0.00013 1.09654 D19 -1.01631 0.00000 0.00012 -0.00022 -0.00010 -1.01641 D20 1.12225 0.00000 -0.00009 -0.00001 -0.00010 1.12215 D21 -2.00118 0.00000 -0.00009 -0.00005 -0.00014 -2.00132 D22 -3.04160 0.00001 -0.00003 0.00003 0.00000 -3.04160 D23 0.11816 0.00000 -0.00004 -0.00001 -0.00005 0.11812 D24 -0.97391 0.00000 -0.00004 -0.00007 -0.00011 -0.97401 D25 2.18586 0.00000 -0.00004 -0.00011 -0.00015 2.18570 D26 3.12574 0.00001 0.00007 0.00007 0.00015 3.12589 D27 -0.01902 -0.00001 -0.00012 0.00003 -0.00009 -0.01911 D28 0.00303 0.00000 0.00006 0.00004 0.00010 0.00313 D29 3.14145 -0.00001 -0.00013 -0.00001 -0.00014 3.14132 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-7.620716D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8672 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8241 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6762 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.808 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5077 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9767 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9711 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3503 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7177 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3395 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3987 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4017 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3416 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3394 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7189 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9803 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8128 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6792 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8681 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8231 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3086 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1792 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.0979 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9904 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 1.0909 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2328 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7674 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6643 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.808 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2734 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2949 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2441 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9303 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0054 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8212 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0044 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9401 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0086 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8342 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2301 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6589 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2708 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7703 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8008 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2403 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.092 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0895 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1736 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234570 -1.948453 0.029506 2 1 0 -0.241917 -0.987846 -0.018791 3 1 0 0.787227 -2.161439 0.926216 4 6 0 0.149980 -2.816413 -0.956264 5 1 0 -0.413159 -2.566771 -1.839632 6 6 0 0.775521 -4.189487 -0.950931 7 1 0 1.407693 -4.312420 -1.824815 8 1 0 1.400245 -4.308598 -0.072164 9 6 0 -0.306154 -5.303647 -0.969688 10 1 0 -0.930808 -5.184672 -1.848515 11 1 0 -0.938389 -5.180697 -0.095863 12 6 0 0.319654 -6.676621 -0.964219 13 1 0 0.882680 -6.925998 -0.080701 14 6 0 0.235440 -7.544695 -1.949917 15 1 0 0.712204 -8.505158 -1.901491 16 1 0 -0.317085 -7.331895 -2.846751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074654 1.824691 0.000000 4 C 1.316150 2.091912 2.092559 0.000000 5 H 2.072571 2.416152 3.042226 1.076934 0.000000 6 C 2.505218 3.486340 2.763475 1.508862 2.199081 7 H 3.225378 4.127436 3.546811 2.138752 2.522501 8 H 2.634278 3.704989 2.445986 2.138086 3.073490 9 C 3.542330 4.419781 3.829283 2.528749 2.873802 10 H 3.918952 4.629882 4.448676 2.751885 2.668604 11 H 3.440778 4.251002 3.624682 2.741292 3.185782 12 C 4.832216 5.794080 4.917239 3.863944 4.265470 13 H 5.020772 6.044022 4.870731 4.265226 4.876053 14 C 5.935996 6.851962 6.128300 4.832319 5.021212 15 H 6.851808 7.808002 6.945814 5.794081 6.044395 16 H 6.128509 6.946219 6.495260 4.917486 4.871337 6 7 8 9 10 6 C 0.000000 7 H 1.085554 0.000000 8 H 1.084758 1.752671 0.000000 9 C 1.552973 2.156627 2.169670 0.000000 10 H 2.169703 2.495991 3.058879 1.084751 0.000000 11 H 2.156647 3.040933 2.496062 1.085545 1.752672 12 C 2.528602 2.741149 2.751540 1.508882 2.138118 13 H 2.873548 3.185649 2.668095 2.199010 3.073454 14 C 3.542186 3.440556 3.918552 2.505288 2.634412 15 H 4.419569 4.250722 4.629358 3.486400 3.705121 16 H 3.829184 3.624423 4.448357 2.763562 2.446160 11 12 13 14 15 11 H 0.000000 12 C 2.138809 0.000000 13 H 2.522418 1.076936 0.000000 14 C 3.225504 1.316147 2.072600 0.000000 15 H 4.127564 2.091918 2.416213 1.073377 0.000000 16 H 3.546978 2.092546 3.042239 1.074654 1.824692 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 -2.956273 0.219073 0.146410 2 1 0 -3.872977 -0.274352 0.407800 3 1 0 -2.974870 1.293542 0.153617 4 6 0 -1.870241 -0.454157 -0.169101 5 1 0 -1.890426 -1.530895 -0.165249 6 6 0 -0.543885 0.169579 -0.527422 7 1 0 -0.209938 -0.197948 -1.492735 8 1 0 -0.649215 1.246585 -0.602671 9 6 0 0.543943 -0.169833 0.527639 10 1 0 0.649421 -1.246823 0.602816 11 1 0 0.209996 0.197608 1.492975 12 6 0 1.870168 0.454133 0.169146 13 1 0 1.890061 1.530879 0.165434 14 6 0 2.956292 -0.218818 -0.146635 15 1 0 3.872823 0.274827 -0.408214 16 1 0 2.975099 -1.293281 -0.153994 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9036079 1.3638754 1.3466643 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97642 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52795 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34213 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43780 0.51320 0.53020 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85537 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94063 0.98693 0.99996 1.01558 1.01846 Alpha virt. eigenvalues -- 1.09460 1.10506 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62116 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98567 2.16365 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.396009 0.399801 0.544570 -0.040983 -0.080098 2 H 0.396009 0.466153 -0.021669 -0.051140 -0.002115 0.002628 3 H 0.399801 -0.021669 0.469532 -0.054803 0.002310 -0.001949 4 C 0.544570 -0.051140 -0.054803 5.268835 0.398240 0.273824 5 H -0.040983 -0.002115 0.002310 0.398240 0.459303 -0.040146 6 C -0.080098 0.002628 -0.001949 0.273824 -0.040146 5.462913 7 H 0.000950 -0.000059 0.000058 -0.045511 -0.000553 0.382648 8 H 0.001784 0.000055 0.002262 -0.049632 0.002211 0.391651 9 C 0.000761 -0.000070 0.000056 -0.082145 -0.000138 0.234632 10 H 0.000182 0.000000 0.000003 -0.000104 0.001403 -0.043498 11 H 0.000918 -0.000010 0.000062 0.000962 0.000209 -0.049119 12 C -0.000055 0.000001 -0.000001 0.004459 -0.000032 -0.082184 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000760 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000761 0.000182 0.000918 -0.000055 2 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 3 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 4 C -0.045511 -0.049632 -0.082145 -0.000104 0.000962 0.004459 5 H -0.000553 0.002211 -0.000138 0.001403 0.000209 -0.000032 6 C 0.382648 0.391651 0.234632 -0.043498 -0.049119 -0.082184 7 H 0.500978 -0.022573 -0.049122 -0.001045 0.003366 0.000962 8 H -0.022573 0.499278 -0.043506 0.002813 -0.001044 -0.000105 9 C -0.049122 -0.043506 5.462907 0.391645 0.382651 0.273828 10 H -0.001045 0.002813 0.391645 0.499271 -0.022572 -0.049627 11 H 0.003366 -0.001044 0.382651 -0.022572 0.500961 -0.045501 12 C 0.000962 -0.000105 0.273828 -0.049627 -0.045501 5.268830 13 H 0.000209 0.001404 -0.040160 0.002211 -0.000553 0.398236 14 C 0.000918 0.000182 -0.080079 0.001784 0.000950 0.544581 15 H -0.000010 0.000000 0.002627 0.000055 -0.000059 -0.051138 16 H 0.000062 0.000003 -0.001949 0.002262 0.000057 -0.054805 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000760 -0.000070 0.000056 7 H 0.000209 0.000918 -0.000010 0.000062 8 H 0.001404 0.000182 0.000000 0.000003 9 C -0.040160 -0.080079 0.002627 -0.001949 10 H 0.002211 0.001784 0.000055 0.002262 11 H -0.000553 0.000950 -0.000059 0.000057 12 C 0.398236 0.544581 -0.051138 -0.054805 13 H 0.459318 -0.040979 -0.002115 0.002310 14 C -0.040979 5.195537 0.396010 0.399800 15 H -0.002115 0.396010 0.466146 -0.021669 16 H 0.002310 0.399800 -0.021669 0.469533 Mulliken atomic charges: 1 1 C -0.419397 2 H 0.210218 3 H 0.204339 4 C -0.207468 5 H 0.220290 6 C -0.451911 7 H 0.228721 8 H 0.215216 9 C -0.451936 10 H 0.215215 11 H 0.228721 12 C -0.207448 13 H 0.220288 14 C -0.419412 15 H 0.210223 16 H 0.204341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004841 4 C 0.012822 6 C -0.007973 9 C -0.008000 12 C 0.012840 14 C -0.004849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9004 YY= -36.1947 ZZ= -42.0924 XY= -0.0378 XZ= -1.6292 YZ= 0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1621 YY= 2.8678 ZZ= -3.0299 XY= -0.0378 XZ= -1.6292 YZ= 0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0000 ZZZ= 0.0008 XYY= -0.0004 XXY= -0.0003 XXZ= -0.0040 XZZ= 0.0012 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1377 YYYY= -93.2261 ZZZZ= -87.8324 XXXY= 3.8960 XXXZ= -36.2495 YYYX= -1.7142 YYYZ= 0.1245 ZZZX= -1.0270 ZZZY= 1.3293 XXYY= -183.2022 XXZZ= -217.8858 YYZZ= -33.4088 XXYZ= -1.2397 YYXZ= -0.6202 ZZXY= -0.2030 N-N= 2.130943251633D+02 E-N=-9.643635462169D+02 KE= 2.312828007343D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|EM207|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||anti_2_initail_opt||0,1|C,0.2345698558,-1. 9484526753,0.0295058734|H,-0.2419171609,-0.9878460485,-0.0187913002|H, 0.7872268745,-2.1614389422,0.9262158964|C,0.149980323,-2.8164125015,-0 .9562639232|H,-0.4131592981,-2.5667713734,-1.8396323468|C,0.7755213425 ,-4.1894868622,-0.9509307025|H,1.4076925411,-4.3124202481,-1.824814901 5|H,1.4002453181,-4.3085980733,-0.0721637042|C,-0.3061535145,-5.303646 8567,-0.9696884586|H,-0.9308082876,-5.1846723555,-1.8485146977|H,-0.93 83886528,-5.1806974781,-0.0958634756|C,0.3196542765,-6.6766214448,-0.9 642193946|H,0.8826796377,-6.9259983979,-0.0807014731|C,0.2354400993,-7 .5446951901,-1.9499168895|H,0.7122040411,-8.5051582503,-1.9014912091|H ,-0.3170852855,-7.3318947921,-2.8467513831||Version=IA32W-G09RevA.02|S tate=1-A|HF=-231.6925353|RMSD=4.233e-009|RMSF=9.793e-006|Dipole=0.0000 136,0.0000284,-0.000025|Quadrupole=-1.2316052,-0.1232943,1.3548995,-1. 4476316,1.5578769,0.3322466|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 15:09:39 2009.