Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-4971.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4989. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=gauche6.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=3,69=1/1; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44211 1.38126 -0.1604 H 0.48018 1.60886 -0.57203 H 2.1181 2.2075 -0.04579 C 1.78687 0.16644 0.20947 H 2.76455 0.00985 0.63361 C 0.9575 -1.09374 0.09356 H 1.51149 -1.80331 -0.51655 H 0.87212 -1.54614 1.07938 C -0.45569 -0.93072 -0.50474 H -0.39966 -0.436 -1.46768 H -0.85117 -1.92874 -0.68003 C -1.41202 -0.19883 0.40933 H -1.36715 -0.48501 1.44648 C -2.286 0.70596 0.02171 H -2.36403 1.01786 -1.00413 H -2.961 1.17287 0.71322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0772 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.0875 estimate D2E/DX2 ! ! R7 R(6,8) 1.088 estimate D2E/DX2 ! ! R8 R(6,9) 1.5433 estimate D2E/DX2 ! ! R9 R(9,10) 1.084 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5119 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3004 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6607 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0307 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8622 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1412 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9912 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.8897 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.6578 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.3374 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0808 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.5364 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.8648 estimate D2E/DX2 ! ! A13 A(6,9,10) 110.1973 estimate D2E/DX2 ! ! A14 A(6,9,11) 107.367 estimate D2E/DX2 ! ! A15 A(6,9,12) 113.3272 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1199 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.4158 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.1561 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2962 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0782 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6005 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9104 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7957 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2939 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.8589 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 2.0418 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0629 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0364 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.1747 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.23 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.0031 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.9619 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.6333 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 179.8603 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 54.0694 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 170.4092 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -70.2226 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -67.7679 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 48.5718 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 167.9401 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.1888 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -66.4714 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 52.8968 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -42.8321 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 139.0058 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -167.0053 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 14.8327 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 76.0827 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -102.0793 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.7992 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.1628 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.888 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.074 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 1.442109 1.381263 -0.160404 2 1 0 0.480179 1.608859 -0.572025 3 1 0 2.118096 2.207496 -0.045791 4 6 0 1.786865 0.166442 0.209465 5 1 0 2.764547 0.009845 0.633608 6 6 0 0.957502 -1.093739 0.093560 7 1 0 1.511489 -1.803314 -0.516550 8 1 0 0.872124 -1.546143 1.079380 9 6 0 -0.455689 -0.930715 -0.504742 10 1 0 -0.399655 -0.436002 -1.467676 11 1 0 -0.851174 -1.928739 -0.680027 12 6 0 -1.412022 -0.198830 0.409328 13 1 0 -1.367148 -0.485009 1.446475 14 6 0 -2.286004 0.705960 0.021713 15 1 0 -2.364026 1.017856 -1.004134 16 1 0 -2.960999 1.172873 0.713223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070767 0.000000 3 H 1.073665 1.821554 0.000000 4 C 1.315846 2.097313 2.083452 0.000000 5 H 2.063997 3.037883 2.389383 1.077164 0.000000 6 C 2.534754 2.823982 3.502078 1.513054 2.185168 7 H 3.205181 3.565053 4.083648 2.117279 2.486074 8 H 3.229807 3.582568 4.111966 2.127546 2.490196 9 C 3.010888 2.707363 4.084529 2.596708 3.542656 10 H 2.898880 2.399532 3.917768 2.820746 3.824441 11 H 4.060205 3.781371 5.131010 3.484283 4.307805 12 C 3.311699 2.794856 4.296425 3.225871 4.187789 13 H 3.735901 3.445467 4.650093 3.449983 4.239875 14 C 3.793155 2.969768 4.653522 4.112735 5.134886 15 H 3.915432 2.936921 4.735302 4.407678 5.477275 16 H 4.493775 3.699142 5.238679 4.879435 5.843017 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.088026 1.738366 0.000000 9 C 1.543260 2.152059 2.156683 0.000000 10 H 2.170703 2.535085 3.055704 1.084031 0.000000 11 H 2.137047 2.371631 2.492318 1.087743 1.747147 12 C 2.552492 3.461002 2.735241 1.511871 2.145759 13 H 2.757704 3.725312 2.505016 2.199241 3.070948 14 C 3.710042 4.583354 4.020497 2.511158 2.660953 15 H 4.086112 4.818335 4.624693 2.772737 2.487434 16 H 4.569044 5.511187 4.713804 3.490716 3.728979 11 12 13 14 15 11 H 0.000000 12 C 2.119866 0.000000 13 H 2.621564 1.076841 0.000000 14 C 3.081041 1.316334 2.071871 0.000000 15 H 3.328091 2.093922 3.042672 1.075048 0.000000 16 H 4.001563 2.091232 2.413834 1.073225 1.824753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442109 1.381263 0.160404 2 1 0 -0.480179 1.608859 0.572025 3 1 0 -2.118096 2.207496 0.045791 4 6 0 -1.786865 0.166442 -0.209465 5 1 0 -2.764547 0.009845 -0.633608 6 6 0 -0.957502 -1.093739 -0.093560 7 1 0 -1.511489 -1.803314 0.516550 8 1 0 -0.872124 -1.546143 -1.079380 9 6 0 0.455689 -0.930715 0.504742 10 1 0 0.399655 -0.436002 1.467676 11 1 0 0.851174 -1.928739 0.680027 12 6 0 1.412022 -0.198830 -0.409328 13 1 0 1.367148 -0.485009 -1.446475 14 6 0 2.286004 0.705959 -0.021713 15 1 0 2.364026 1.017855 1.004134 16 1 0 2.960999 1.172872 -0.713223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6992386 2.3990515 1.8688125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9268273267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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. SCF Done: E(RHF) = -231.689160152 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -- -11.17271 -11.17041 -11.16952 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09935 -1.04625 -0.97693 -0.87551 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65625 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57447 -0.55078 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46973 -0.36523 -0.35143 Alpha virt. eigenvalues -- 0.18783 0.19985 0.27426 0.29067 0.30541 Alpha virt. eigenvalues -- 0.32661 0.34768 0.35553 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39765 0.42507 0.50955 0.52385 Alpha virt. eigenvalues -- 0.59568 0.61770 0.87420 0.88873 0.92702 Alpha virt. eigenvalues -- 0.96029 0.97486 1.02565 1.02893 1.05970 Alpha virt. eigenvalues -- 1.08885 1.09459 1.11623 1.12301 1.14125 Alpha virt. eigenvalues -- 1.20391 1.23737 1.29961 1.34393 1.34917 Alpha virt. eigenvalues -- 1.37243 1.37797 1.39579 1.41217 1.43919 Alpha virt. eigenvalues -- 1.45573 1.48266 1.57861 1.63419 1.67204 Alpha virt. eigenvalues -- 1.73034 1.77564 2.02162 2.05145 2.26917 Alpha virt. eigenvalues -- 2.57194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208014 0.394860 0.396973 0.547551 -0.045006 -0.069272 2 H 0.394860 0.450740 -0.021074 -0.048618 0.002183 -0.003629 3 H 0.396973 -0.021074 0.469759 -0.052786 -0.002799 0.002569 4 C 0.547551 -0.048618 -0.052786 5.254036 0.404306 0.263868 5 H -0.045006 0.002183 -0.002799 0.404306 0.466362 -0.042542 6 C -0.069272 -0.003629 0.002569 0.263868 -0.042542 5.439360 7 H 0.000790 0.000054 -0.000055 -0.050222 -0.000556 0.388653 8 H 0.001091 0.000062 -0.000053 -0.049247 -0.000599 0.382857 9 C -0.002016 -0.001661 -0.000003 -0.071137 0.002197 0.254182 10 H 0.001618 0.000410 -0.000025 -0.001164 0.000004 -0.039281 11 H -0.000061 0.000124 0.000000 0.003430 -0.000030 -0.046785 12 C -0.003314 0.001548 0.000031 0.004367 -0.000058 -0.084698 13 H -0.000007 0.000088 -0.000001 0.000289 -0.000009 -0.000980 14 C -0.001609 0.002513 0.000015 0.000094 0.000000 0.001825 15 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 16 H 0.000009 0.000012 0.000000 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C 0.000790 0.001091 -0.002016 0.001618 -0.000061 -0.003314 2 H 0.000054 0.000062 -0.001661 0.000410 0.000124 0.001548 3 H -0.000055 -0.000053 -0.000003 -0.000025 0.000000 0.000031 4 C -0.050222 -0.049247 -0.071137 -0.001164 0.003430 0.004367 5 H -0.000556 -0.000599 0.002197 0.000004 -0.000030 -0.000058 6 C 0.388653 0.382857 0.254182 -0.039281 -0.046785 -0.084698 7 H 0.507673 -0.029127 -0.040381 -0.001615 -0.002448 0.003670 8 H -0.029127 0.519206 -0.043156 0.003139 -0.000897 -0.002433 9 C -0.040381 -0.043156 5.445807 0.390940 0.388920 0.264582 10 H -0.001615 0.003139 0.390940 0.491470 -0.023211 -0.049040 11 H -0.002448 -0.000897 0.388920 -0.023211 0.501097 -0.050406 12 C 0.003670 -0.002433 0.264582 -0.049040 -0.050406 5.271412 13 H -0.000016 0.002457 -0.040464 0.002113 0.000517 0.398278 14 C -0.000045 0.000102 -0.079081 0.001947 -0.000592 0.546556 15 H 0.000000 0.000003 -0.001585 0.002021 0.000127 -0.055818 16 H 0.000000 0.000000 0.002574 0.000043 -0.000070 -0.050911 13 14 15 16 1 C -0.000007 -0.001609 -0.000025 0.000009 2 H 0.000088 0.002513 0.000276 0.000012 3 H -0.000001 0.000015 0.000000 0.000000 4 C 0.000289 0.000094 -0.000004 0.000000 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000980 0.001825 0.000025 -0.000067 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002457 0.000102 0.000003 0.000000 9 C -0.040464 -0.079081 -0.001585 0.002574 10 H 0.002113 0.001947 0.002021 0.000043 11 H 0.000517 -0.000592 0.000127 -0.000070 12 C 0.398278 0.546556 -0.055818 -0.050911 13 H 0.456252 -0.039827 0.002297 -0.002193 14 C -0.039827 5.197742 0.400334 0.396768 15 H 0.002297 0.400334 0.472046 -0.021717 16 H -0.002193 0.396768 -0.021717 0.465349 Mulliken charges: 1 1 C -0.429597 2 H 0.222111 3 H 0.207449 4 C -0.204763 5 H 0.216548 6 C -0.446086 7 H 0.223623 8 H 0.216594 9 C -0.469721 10 H 0.220632 11 H 0.230285 12 C -0.193765 13 H 0.221208 14 C -0.426741 15 H 0.202021 16 H 0.210204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000038 4 C 0.011785 6 C -0.005870 9 C -0.018803 12 C 0.027442 14 C -0.014516 Electronic spatial extent (au): = 702.1906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1282 Y= -0.5195 Z= -0.0292 Tot= 0.5359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0986 YY= -37.8967 ZZ= -38.9870 XY= 1.4910 XZ= 0.7017 YZ= 0.9606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4378 YY= 0.7641 ZZ= -0.3262 XY= 1.4910 XZ= 0.7017 YZ= 0.9606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3018 YYY= 0.1519 ZZZ= -0.6336 XYY= -1.6957 XXY= 5.1656 XXZ= -4.5716 XZZ= 4.3017 YZZ= -1.6720 YYZ= 1.5557 XYZ= 0.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.2980 YYYY= -260.9494 ZZZZ= -88.6220 XXXY= 16.2499 XXXZ= 5.1021 YYYX= -5.9740 YYYZ= 0.4036 ZZZX= 0.1241 ZZZY= 3.3052 XXYY= -137.9688 XXZZ= -116.5267 YYZZ= -60.3758 XXYZ= -2.5655 YYXZ= -0.1693 ZZXY= 5.1110 N-N= 2.209268273267D+02 E-N=-9.800828194724D+02 KE= 2.312719359541D+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 0.000014089 0.000012369 -0.000031413 2 1 0.000012403 -0.000003894 0.000017333 3 1 -0.000003099 -0.000007049 -0.000000044 4 6 0.000009603 0.000034149 0.000032014 5 1 -0.000003714 -0.000004610 -0.000002163 6 6 -0.000085096 -0.000024749 -0.000008893 7 1 0.000012106 -0.000005090 -0.000007982 8 1 0.000015578 0.000010470 -0.000003751 9 6 0.000091055 -0.000029648 -0.000009952 10 1 -0.000022671 0.000006271 -0.000006812 11 1 -0.000014468 0.000006726 0.000001381 12 6 -0.000029146 0.000037105 0.000041142 13 1 -0.000000055 -0.000013372 -0.000010477 14 6 0.000006855 -0.000014716 -0.000006823 15 1 -0.000001262 -0.000004067 -0.000001173 16 1 -0.000002178 0.000000104 -0.000002388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091055 RMS 0.000023891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051613 RMS 0.000014381 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00593 0.00609 0.01690 0.01694 Eigenvalues --- 0.03195 0.03195 0.03202 0.03203 0.03640 Eigenvalues --- 0.03941 0.05272 0.05403 0.09421 0.09935 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28232 0.31046 0.31163 Eigenvalues --- 0.35042 0.35075 0.35104 0.35512 0.36339 Eigenvalues --- 0.36379 0.36599 0.36771 0.36825 0.37133 Eigenvalues --- 0.62854 0.62978 RFO step: Lambda=-1.55107939D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00146338 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 -0.00002 0.00000 -0.00005 -0.00005 2.02341 R2 2.02893 -0.00001 0.00000 -0.00002 -0.00002 2.02891 R3 2.48659 0.00000 0.00000 0.00000 0.00000 2.48659 R4 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R5 2.85926 0.00004 0.00000 0.00014 0.00014 2.85940 R6 2.05506 0.00001 0.00000 0.00004 0.00004 2.05510 R7 2.05607 -0.00001 0.00000 -0.00003 -0.00003 2.05604 R8 2.91634 -0.00003 0.00000 -0.00010 -0.00010 2.91624 R9 2.04852 0.00001 0.00000 0.00002 0.00002 2.04854 R10 2.05554 0.00000 0.00000 0.00000 0.00000 2.05553 R11 2.85702 0.00003 0.00000 0.00010 0.00010 2.85712 R12 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03492 R13 2.48751 -0.00001 0.00000 -0.00002 -0.00002 2.48749 R14 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R15 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 A1 2.02983 0.00000 0.00000 0.00002 0.00002 2.02984 A2 2.14083 0.00000 0.00000 -0.00001 -0.00001 2.14082 A3 2.11238 0.00000 0.00000 -0.00001 -0.00001 2.11237 A4 2.07454 -0.00001 0.00000 -0.00004 -0.00004 2.07449 A5 2.21903 0.00003 0.00000 0.00014 0.00014 2.21918 A6 1.98952 -0.00002 0.00000 -0.00011 -0.00011 1.98941 A7 1.88303 -0.00002 0.00000 -0.00016 -0.00016 1.88287 A8 1.89644 -0.00002 0.00000 -0.00012 -0.00012 1.89632 A9 2.03047 0.00005 0.00000 0.00025 0.00025 2.03072 A10 1.85146 0.00001 0.00000 -0.00004 -0.00004 1.85142 A11 1.89432 -0.00001 0.00000 -0.00003 -0.00003 1.89429 A12 1.90005 0.00000 0.00000 0.00007 0.00007 1.90012 A13 1.92331 0.00002 0.00000 0.00025 0.00025 1.92355 A14 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A15 1.97793 0.00002 0.00000 0.00009 0.00009 1.97802 A16 1.86959 0.00000 0.00000 -0.00005 -0.00005 1.86954 A17 1.92712 -0.00002 0.00000 -0.00005 -0.00005 1.92707 A18 1.88768 -0.00002 0.00000 -0.00025 -0.00025 1.88743 A19 2.01230 0.00000 0.00000 -0.00003 -0.00003 2.01227 A20 2.18303 -0.00002 0.00000 -0.00010 -0.00010 2.18293 A21 2.08742 0.00002 0.00000 0.00011 0.00011 2.08753 A22 2.12774 0.00000 0.00000 -0.00003 -0.00003 2.12771 A23 2.12574 0.00000 0.00000 0.00003 0.00003 2.12577 A24 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 D1 -3.12168 0.00000 0.00000 0.00003 0.00003 -3.12165 D2 0.03564 0.00001 0.00000 0.00055 0.00055 0.03619 D3 0.00110 0.00000 0.00000 -0.00026 -0.00026 0.00084 D4 -3.12478 0.00000 0.00000 0.00026 0.00026 -3.12451 D5 2.11490 0.00000 0.00000 -0.00073 -0.00073 2.11417 D6 -2.16822 -0.00002 0.00000 -0.00092 -0.00092 -2.16914 D7 -0.01751 0.00000 0.00000 -0.00074 -0.00074 -0.01825 D8 -1.01163 0.00001 0.00000 -0.00023 -0.00023 -1.01186 D9 0.98844 -0.00001 0.00000 -0.00042 -0.00042 0.98802 D10 3.13915 0.00000 0.00000 -0.00024 -0.00024 3.13891 D11 0.94369 -0.00001 0.00000 -0.00133 -0.00133 0.94236 D12 2.97420 0.00000 0.00000 -0.00126 -0.00126 2.97294 D13 -1.22561 -0.00001 0.00000 -0.00151 -0.00151 -1.22713 D14 -1.18277 0.00000 0.00000 -0.00127 -0.00127 -1.18404 D15 0.84774 0.00000 0.00000 -0.00120 -0.00120 0.84654 D16 2.93111 -0.00001 0.00000 -0.00145 -0.00145 2.92965 D17 3.09253 0.00000 0.00000 -0.00125 -0.00125 3.09128 D18 -1.16014 0.00000 0.00000 -0.00118 -0.00118 -1.16132 D19 0.92322 -0.00001 0.00000 -0.00143 -0.00143 0.92179 D20 -0.74756 0.00000 0.00000 0.00020 0.00020 -0.74737 D21 2.42611 0.00001 0.00000 0.00077 0.00077 2.42688 D22 -2.91479 -0.00002 0.00000 -0.00015 -0.00015 -2.91494 D23 0.25888 -0.00001 0.00000 0.00042 0.00042 0.25930 D24 1.32789 0.00000 0.00000 0.00009 0.00009 1.32798 D25 -1.78162 0.00001 0.00000 0.00066 0.00066 -1.78096 D26 -0.03140 0.00000 0.00000 -0.00019 -0.00019 -0.03159 D27 3.10953 -0.00001 0.00000 -0.00035 -0.00035 3.10918 D28 -3.13964 0.00001 0.00000 0.00041 0.00041 -3.13923 D29 0.00129 0.00000 0.00000 0.00025 0.00025 0.00154 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.001463 0.001200 NO Predicted change in Energy=-7.755294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443864 1.381387 -0.161366 2 1 0 0.482334 1.609519 -0.573554 3 1 0 2.120472 2.207120 -0.046910 4 6 0 1.787348 0.166553 0.209640 5 1 0 2.764707 0.009453 0.634327 6 6 0 0.957245 -1.093245 0.093911 7 1 0 1.511132 -1.803239 -0.515838 8 1 0 0.871557 -1.545275 1.079860 9 6 0 -0.455699 -0.929979 -0.504770 10 1 0 -0.399649 -0.434499 -1.467322 11 1 0 -0.850984 -1.927925 -0.680936 12 6 0 -1.412692 -0.199190 0.409573 13 1 0 -1.368074 -0.486220 1.446486 14 6 0 -2.287254 0.705116 0.022171 15 1 0 -2.365190 1.017466 -1.003544 16 1 0 -2.962925 1.171060 0.713673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070740 0.000000 3 H 1.073654 1.821532 0.000000 4 C 1.315845 2.097285 2.083435 0.000000 5 H 2.063966 3.037831 2.389323 1.077159 0.000000 6 C 2.534910 2.824177 3.502190 1.513128 2.185157 7 H 3.205000 3.564923 4.083402 2.117238 2.485998 8 H 3.230097 3.583015 4.112161 2.127513 2.489919 9 C 3.011425 2.708077 4.085056 2.596926 3.542752 10 H 2.898535 2.398900 3.917490 2.820713 3.824549 11 H 4.060521 3.781901 5.131290 3.484359 4.307734 12 C 3.314228 2.798051 4.299064 3.227072 4.188640 13 H 3.739002 3.449158 4.653414 3.451462 4.240893 14 C 3.796350 2.973793 4.657127 4.114313 5.136243 15 H 3.917984 2.940035 4.738311 4.409018 5.478554 16 H 4.497747 3.703918 5.243361 4.881412 5.844775 6 7 8 9 10 6 C 0.000000 7 H 1.087510 0.000000 8 H 1.088012 1.738349 0.000000 9 C 1.543206 2.152006 2.156676 0.000000 10 H 2.170842 2.535716 3.055802 1.084042 0.000000 11 H 2.137000 2.371159 2.492784 1.087741 1.747120 12 C 2.552563 3.460940 2.734780 1.511923 2.145777 13 H 2.757725 3.724928 2.504388 2.199262 3.070961 14 C 3.710258 4.583562 4.020081 2.511134 2.660895 15 H 4.086329 4.818725 4.624365 2.772630 2.487297 16 H 4.569345 5.511384 4.713367 3.490724 3.728933 11 12 13 14 15 11 H 0.000000 12 C 2.119729 0.000000 13 H 2.621416 1.076831 0.000000 14 C 3.080606 1.316324 2.071918 0.000000 15 H 3.327496 2.093898 3.042690 1.075048 0.000000 16 H 4.001118 2.091240 2.413947 1.073225 1.824751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444768 1.380535 0.160298 2 1 0 -0.483466 1.609516 0.572549 3 1 0 -2.121877 2.205772 0.045227 4 6 0 -1.787405 0.165268 -0.210072 5 1 0 -2.764578 0.007301 -0.634866 6 6 0 -0.956526 -1.093935 -0.093444 7 1 0 -1.510086 -1.803928 0.516605 8 1 0 -0.870352 -1.546483 -1.079114 9 6 0 0.456192 -0.929425 0.505428 10 1 0 0.399633 -0.433422 1.467680 11 1 0 0.852075 -1.927018 0.682252 12 6 0 1.412907 -0.198559 -0.409146 13 1 0 1.368681 -0.486219 -1.445901 14 6 0 2.286816 0.706526 -0.022092 15 1 0 2.364346 1.019521 1.003458 16 1 0 2.962331 1.172498 -0.713728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7018065 2.3966457 1.8677856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9037268745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 0.000069 -0.000303 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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. SCF Done: E(RHF) = -231.689160117 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 -0.000000555 -0.000011403 0.000019478 2 1 -0.000024114 -0.000000001 -0.000006999 3 1 -0.000002445 0.000000059 -0.000002861 4 6 -0.000002752 0.000008841 -0.000012131 5 1 -0.000002598 -0.000004862 0.000006497 6 6 -0.000024268 -0.000008766 -0.000011072 7 1 0.000009867 0.000003614 -0.000000369 8 1 0.000003437 -0.000000110 -0.000001968 9 6 0.000036996 -0.000013347 0.000005831 10 1 -0.000002757 -0.000002217 0.000004189 11 1 -0.000003017 -0.000002043 -0.000003041 12 6 -0.000008313 0.000014735 0.000005732 13 1 0.000008106 0.000005303 -0.000000699 14 6 0.000007323 0.000003552 -0.000004024 15 1 0.000004758 0.000004811 0.000002328 16 1 0.000000331 0.000001835 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036996 RMS 0.000009746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089960 RMS 0.000018796 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.43D-08 DEPred=-7.76D-08 R=-4.43D-01 Trust test=-4.43D-01 RLast= 4.52D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00355 0.00599 0.00694 0.01692 0.01782 Eigenvalues --- 0.03098 0.03196 0.03202 0.03211 0.03665 Eigenvalues --- 0.04439 0.05402 0.05429 0.08661 0.09821 Eigenvalues --- 0.12862 0.13199 0.15772 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.21542 0.21983 Eigenvalues --- 0.22000 0.26435 0.29038 0.30876 0.32751 Eigenvalues --- 0.34980 0.35070 0.35087 0.35541 0.36337 Eigenvalues --- 0.36365 0.36600 0.36752 0.36825 0.37882 Eigenvalues --- 0.62798 0.62992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.09780016D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.40992 0.59008 Iteration 1 RMS(Cart)= 0.00113949 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02341 0.00002 0.00003 -0.00002 0.00001 2.02342 R2 2.02891 0.00000 0.00001 -0.00002 -0.00001 2.02890 R3 2.48659 -0.00001 0.00000 -0.00001 0.00000 2.48658 R4 2.03553 0.00000 0.00001 -0.00001 0.00000 2.03553 R5 2.85940 -0.00002 -0.00008 0.00009 0.00001 2.85940 R6 2.05510 0.00000 -0.00002 0.00004 0.00001 2.05511 R7 2.05604 0.00000 0.00002 -0.00002 -0.00001 2.05604 R8 2.91624 -0.00004 0.00006 -0.00015 -0.00009 2.91615 R9 2.04854 0.00000 -0.00001 0.00001 0.00000 2.04854 R10 2.05553 0.00000 0.00000 0.00000 0.00000 2.05554 R11 2.85712 0.00001 -0.00006 0.00010 0.00004 2.85716 R12 2.03492 0.00000 0.00001 -0.00002 -0.00001 2.03491 R13 2.48749 0.00000 0.00001 -0.00002 -0.00001 2.48749 R14 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R15 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 A1 2.02984 0.00000 -0.00001 0.00002 0.00001 2.02985 A2 2.14082 -0.00001 0.00001 -0.00003 -0.00003 2.14080 A3 2.11237 0.00001 0.00001 0.00001 0.00002 2.11239 A4 2.07449 0.00003 0.00003 0.00003 0.00005 2.07454 A5 2.21918 -0.00005 -0.00008 0.00003 -0.00005 2.21912 A6 1.98941 0.00002 0.00006 -0.00006 0.00000 1.98942 A7 1.88287 0.00003 0.00010 -0.00006 0.00003 1.88290 A8 1.89632 0.00002 0.00007 -0.00013 -0.00006 1.89626 A9 2.03072 -0.00009 -0.00015 0.00003 -0.00012 2.03061 A10 1.85142 -0.00001 0.00002 0.00000 0.00002 1.85145 A11 1.89429 0.00003 0.00002 0.00006 0.00008 1.89437 A12 1.90012 0.00003 -0.00004 0.00010 0.00006 1.90017 A13 1.92355 0.00001 -0.00015 0.00016 0.00001 1.92356 A14 1.87391 0.00002 0.00000 0.00011 0.00010 1.87401 A15 1.97802 -0.00004 -0.00005 0.00000 -0.00005 1.97797 A16 1.86954 -0.00001 0.00003 -0.00004 0.00000 1.86954 A17 1.92707 0.00000 0.00003 -0.00014 -0.00011 1.92696 A18 1.88743 0.00002 0.00015 -0.00009 0.00006 1.88749 A19 2.01227 0.00000 0.00002 -0.00002 0.00000 2.01227 A20 2.18293 -0.00001 0.00006 -0.00010 -0.00004 2.18289 A21 2.08753 0.00001 -0.00006 0.00011 0.00005 2.08758 A22 2.12771 0.00000 0.00002 -0.00003 -0.00001 2.12770 A23 2.12577 0.00000 -0.00002 0.00003 0.00001 2.12578 A24 2.02971 0.00000 0.00000 -0.00001 0.00000 2.02970 D1 -3.12165 0.00001 -0.00002 0.00015 0.00013 -3.12151 D2 0.03619 0.00000 -0.00033 0.00039 0.00006 0.03625 D3 0.00084 0.00001 0.00015 -0.00010 0.00005 0.00089 D4 -3.12451 0.00000 -0.00016 0.00014 -0.00002 -3.12453 D5 2.11417 0.00000 0.00043 -0.00022 0.00021 2.11438 D6 -2.16914 0.00002 0.00054 -0.00031 0.00023 -2.16891 D7 -0.01825 0.00001 0.00044 -0.00027 0.00017 -0.01808 D8 -1.01186 0.00000 0.00014 0.00001 0.00015 -1.01171 D9 0.98802 0.00001 0.00025 -0.00009 0.00016 0.98818 D10 3.13891 0.00000 0.00014 -0.00004 0.00010 3.13902 D11 0.94236 0.00001 0.00078 0.00053 0.00132 0.94368 D12 2.97294 0.00001 0.00074 0.00063 0.00138 2.97432 D13 -1.22713 0.00003 0.00089 0.00060 0.00149 -1.22564 D14 -1.18404 0.00001 0.00075 0.00055 0.00130 -1.18274 D15 0.84654 0.00001 0.00071 0.00065 0.00136 0.84790 D16 2.92965 0.00003 0.00086 0.00061 0.00147 2.93112 D17 3.09128 -0.00001 0.00073 0.00046 0.00120 3.09248 D18 -1.16132 -0.00001 0.00070 0.00056 0.00126 -1.16006 D19 0.92179 0.00001 0.00084 0.00053 0.00137 0.92316 D20 -0.74737 -0.00001 -0.00012 -0.00014 -0.00026 -0.74762 D21 2.42688 -0.00002 -0.00045 0.00011 -0.00035 2.42653 D22 -2.91494 0.00001 0.00009 -0.00024 -0.00015 -2.91510 D23 0.25930 0.00000 -0.00025 0.00001 -0.00024 0.25906 D24 1.32798 0.00000 -0.00005 -0.00007 -0.00012 1.32786 D25 -1.78096 -0.00001 -0.00039 0.00018 -0.00021 -1.78117 D26 -0.03159 0.00000 0.00011 -0.00012 0.00000 -0.03160 D27 3.10918 0.00001 0.00020 -0.00016 0.00005 3.10923 D28 -3.13923 -0.00001 -0.00024 0.00014 -0.00009 -3.13933 D29 0.00154 0.00000 -0.00015 0.00010 -0.00004 0.00150 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002992 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-8.645630D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442685 1.381361 -0.160584 2 1 0 0.480825 1.609194 -0.572188 3 1 0 2.118889 2.207396 -0.045965 4 6 0 1.786962 0.166509 0.209618 5 1 0 2.764548 0.009650 0.633871 6 6 0 0.957409 -1.093622 0.093528 7 1 0 1.511455 -1.803120 -0.516668 8 1 0 0.872188 -1.546072 1.079320 9 6 0 -0.455703 -0.930560 -0.504689 10 1 0 -0.399971 -0.435759 -1.467609 11 1 0 -0.851333 -1.928524 -0.679987 12 6 0 -1.412113 -0.198764 0.409492 13 1 0 -1.367260 -0.485114 1.446579 14 6 0 -2.286361 0.705690 0.021736 15 1 0 -2.364413 1.017410 -1.004162 16 1 0 -2.961614 1.172428 0.713111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073650 1.821540 0.000000 4 C 1.315843 2.097273 2.083440 0.000000 5 H 2.063994 3.037846 2.389381 1.077158 0.000000 6 C 2.534878 2.824097 3.502173 1.513131 2.185161 7 H 3.205065 3.564992 4.083476 2.117270 2.485984 8 H 3.229968 3.582785 4.112062 2.127469 2.489924 9 C 3.011190 2.707765 4.084816 2.596795 3.542644 10 H 2.899244 2.399878 3.918162 2.821080 3.824760 11 H 4.060497 3.781761 5.131281 3.484417 4.307822 12 C 3.312348 2.795643 4.297094 3.226058 4.187872 13 H 3.736642 3.446298 4.650863 3.450188 4.239943 14 C 3.794147 2.970923 4.654667 4.113146 5.135256 15 H 3.916386 2.938059 4.736476 4.408084 5.477679 16 H 4.494980 3.700425 5.240120 4.879995 5.843566 6 7 8 9 10 6 C 0.000000 7 H 1.087517 0.000000 8 H 1.088007 1.738366 0.000000 9 C 1.543159 2.152026 2.156673 0.000000 10 H 2.170809 2.535254 3.055819 1.084042 0.000000 11 H 2.137039 2.371743 2.492380 1.087743 1.747119 12 C 2.552496 3.461066 2.735314 1.511943 2.145717 13 H 2.757737 3.725383 2.505122 2.199274 3.070924 14 C 3.710083 4.583384 4.020615 2.511124 2.660736 15 H 4.086059 4.818235 4.624708 2.772586 2.487069 16 H 4.569202 5.511315 4.714064 3.490729 3.728782 11 12 13 14 15 11 H 0.000000 12 C 2.119790 0.000000 13 H 2.621430 1.076828 0.000000 14 C 3.080715 1.316321 2.071941 0.000000 15 H 3.327616 2.093889 3.042700 1.075048 0.000000 16 H 4.001240 2.091245 2.413998 1.073225 1.824748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442944 1.381052 0.160604 2 1 0 -0.481129 1.609074 0.572208 3 1 0 -2.119309 2.206955 0.045984 4 6 0 -1.786982 0.166132 -0.209599 5 1 0 -2.764537 0.009081 -0.633852 6 6 0 -0.957181 -1.093835 -0.093509 7 1 0 -1.511088 -1.803442 0.516688 8 1 0 -0.871872 -1.546269 -1.079301 9 6 0 0.455899 -0.930496 0.504709 10 1 0 0.400070 -0.435706 1.467628 11 1 0 0.851724 -1.928383 0.680007 12 6 0 1.412164 -0.198512 -0.409472 13 1 0 1.367368 -0.484871 -1.446559 14 6 0 2.286235 0.706113 -0.021716 15 1 0 2.364226 1.017849 1.004181 16 1 0 2.961397 1.172985 -0.713091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998215 2.3983822 1.8685090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9196816424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000073 0.000207 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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. SCF Done: E(RHF) = -231.689160198 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000005349 -0.000001347 0.000010522 2 1 -0.000002016 -0.000001203 -0.000007346 3 1 0.000002500 0.000001274 -0.000000393 4 6 0.000006575 0.000000061 -0.000016414 5 1 -0.000000303 -0.000001832 0.000003469 6 6 -0.000006495 0.000001307 -0.000003347 7 1 0.000000756 0.000004317 0.000001831 8 1 -0.000004034 -0.000005042 0.000001021 9 6 0.000011314 0.000004069 0.000003297 10 1 0.000006138 0.000000651 0.000001687 11 1 0.000000994 -0.000001616 0.000000052 12 6 -0.000013263 -0.000010611 0.000003395 13 1 0.000003890 0.000005393 0.000001811 14 6 -0.000002853 0.000001102 0.000000234 15 1 0.000001702 0.000001955 0.000000179 16 1 0.000000442 0.000001524 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016414 RMS 0.000005048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011530 RMS 0.000003440 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.05D-08 DEPred=-8.65D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 4.13D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00376 0.00593 0.00761 0.01690 0.01893 Eigenvalues --- 0.03177 0.03196 0.03202 0.03385 0.03704 Eigenvalues --- 0.04458 0.05400 0.05411 0.08791 0.09788 Eigenvalues --- 0.12926 0.13665 0.15529 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16035 0.21197 0.21999 Eigenvalues --- 0.22281 0.25656 0.27970 0.30841 0.32465 Eigenvalues --- 0.35061 0.35078 0.35160 0.35541 0.36345 Eigenvalues --- 0.36368 0.36600 0.36792 0.36826 0.37764 Eigenvalues --- 0.62873 0.62983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.74487 0.09797 0.15716 Iteration 1 RMS(Cart)= 0.00017234 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02342 0.00000 0.00000 0.00001 0.00001 2.02343 R2 2.02890 0.00000 0.00001 0.00000 0.00000 2.02891 R3 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R4 2.03553 0.00000 0.00000 0.00000 0.00000 2.03554 R5 2.85940 0.00000 -0.00002 0.00002 0.00000 2.85940 R6 2.05511 0.00000 -0.00001 0.00000 -0.00001 2.05510 R7 2.05604 0.00000 0.00001 0.00000 0.00001 2.05604 R8 2.91615 -0.00001 0.00004 -0.00008 -0.00004 2.91610 R9 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R10 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R11 2.85716 0.00001 -0.00003 0.00005 0.00003 2.85719 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48749 0.00000 0.00000 0.00000 0.00000 2.48749 R14 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R15 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 A1 2.02985 0.00000 0.00000 0.00001 0.00001 2.02986 A2 2.14080 0.00000 0.00001 -0.00002 -0.00001 2.14079 A3 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A4 2.07454 0.00000 -0.00001 0.00003 0.00003 2.07457 A5 2.21912 -0.00001 -0.00001 -0.00001 -0.00002 2.21910 A6 1.98942 0.00000 0.00002 -0.00002 0.00000 1.98942 A7 1.88290 0.00000 0.00002 -0.00005 -0.00003 1.88287 A8 1.89626 0.00001 0.00003 0.00001 0.00005 1.89631 A9 2.03061 -0.00001 -0.00001 -0.00002 -0.00003 2.03057 A10 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A11 1.89437 0.00001 -0.00001 0.00004 0.00002 1.89439 A12 1.90017 0.00000 -0.00003 0.00002 -0.00001 1.90017 A13 1.92356 -0.00001 -0.00004 0.00001 -0.00003 1.92353 A14 1.87401 0.00000 -0.00003 0.00003 0.00000 1.87401 A15 1.97797 0.00001 0.00000 0.00001 0.00001 1.97798 A16 1.86954 0.00000 0.00001 0.00000 0.00001 1.86955 A17 1.92696 0.00000 0.00004 -0.00003 0.00001 1.92697 A18 1.88749 0.00000 0.00002 -0.00002 0.00000 1.88749 A19 2.01227 0.00000 0.00001 0.00000 0.00001 2.01227 A20 2.18289 0.00000 0.00003 -0.00003 0.00000 2.18289 A21 2.08758 0.00000 -0.00003 0.00003 0.00000 2.08758 A22 2.12770 0.00000 0.00001 -0.00001 0.00000 2.12770 A23 2.12578 0.00000 -0.00001 0.00001 0.00001 2.12579 A24 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 D1 -3.12151 0.00000 -0.00004 -0.00002 -0.00006 -3.12157 D2 0.03625 -0.00001 -0.00010 -0.00006 -0.00016 0.03609 D3 0.00089 0.00000 0.00003 0.00005 0.00008 0.00097 D4 -3.12453 0.00000 -0.00004 0.00001 -0.00003 -3.12456 D5 2.11438 0.00000 0.00006 -0.00019 -0.00013 2.11425 D6 -2.16891 0.00000 0.00009 -0.00021 -0.00012 -2.16903 D7 -0.01808 0.00000 0.00007 -0.00019 -0.00012 -0.01820 D8 -1.01171 0.00000 0.00000 -0.00024 -0.00024 -1.01195 D9 0.98818 0.00000 0.00003 -0.00025 -0.00022 0.98796 D10 3.13902 0.00000 0.00001 -0.00023 -0.00022 3.13879 D11 0.94368 0.00000 -0.00013 -0.00004 -0.00017 0.94351 D12 2.97432 0.00000 -0.00015 -0.00002 -0.00018 2.97414 D13 -1.22564 0.00000 -0.00014 -0.00002 -0.00017 -1.22581 D14 -1.18274 0.00000 -0.00013 0.00000 -0.00013 -1.18287 D15 0.84790 0.00000 -0.00016 0.00002 -0.00013 0.84776 D16 2.93112 0.00000 -0.00015 0.00002 -0.00012 2.93100 D17 3.09248 0.00000 -0.00011 -0.00003 -0.00014 3.09234 D18 -1.16006 0.00000 -0.00014 -0.00001 -0.00015 -1.16021 D19 0.92316 0.00000 -0.00012 -0.00001 -0.00014 0.92303 D20 -0.74762 0.00000 0.00004 0.00006 0.00010 -0.74753 D21 2.42653 0.00000 -0.00003 -0.00006 -0.00009 2.42644 D22 -2.91510 0.00000 0.00006 0.00006 0.00013 -2.91497 D23 0.25906 0.00000 0.00000 -0.00006 -0.00006 0.25899 D24 1.32786 0.00000 0.00002 0.00009 0.00011 1.32796 D25 -1.78117 0.00000 -0.00005 -0.00003 -0.00008 -1.78126 D26 -0.03160 0.00000 0.00003 0.00001 0.00004 -0.03156 D27 3.10923 0.00000 0.00004 0.00008 0.00013 3.10936 D28 -3.13933 0.00000 -0.00004 -0.00012 -0.00016 -3.13948 D29 0.00150 0.00000 -0.00003 -0.00004 -0.00007 0.00143 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.020865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0707 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(6,8) 1.088 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.084 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5119 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.075 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3019 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.031 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8626 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1464 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9852 -DE/DX = 0.0 ! ! A7 A(4,6,7) 107.8822 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6477 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.3451 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0801 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.5391 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.8719 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2121 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.3731 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3291 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1165 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.4067 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1453 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2944 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0704 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6094 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9083 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7982 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2935 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -178.8495 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 2.077 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0512 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0222 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 121.145 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.2696 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.0358 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.9669 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.6185 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.8523 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 54.0689 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 170.4159 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -70.224 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.7662 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 48.5809 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.941 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.1862 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.4667 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 52.8934 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -42.8357 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 139.0299 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -167.0228 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 14.8428 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 76.0807 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -102.0537 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.8104 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.1457 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8703 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0858 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442685 1.381361 -0.160584 2 1 0 0.480825 1.609194 -0.572188 3 1 0 2.118889 2.207396 -0.045965 4 6 0 1.786962 0.166509 0.209618 5 1 0 2.764548 0.009650 0.633871 6 6 0 0.957409 -1.093622 0.093528 7 1 0 1.511455 -1.803120 -0.516668 8 1 0 0.872188 -1.546072 1.079320 9 6 0 -0.455703 -0.930560 -0.504689 10 1 0 -0.399971 -0.435759 -1.467609 11 1 0 -0.851333 -1.928524 -0.679987 12 6 0 -1.412113 -0.198764 0.409492 13 1 0 -1.367260 -0.485114 1.446579 14 6 0 -2.286361 0.705690 0.021736 15 1 0 -2.364413 1.017410 -1.004162 16 1 0 -2.961614 1.172428 0.713111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070747 0.000000 3 H 1.073650 1.821540 0.000000 4 C 1.315843 2.097273 2.083440 0.000000 5 H 2.063994 3.037846 2.389381 1.077158 0.000000 6 C 2.534878 2.824097 3.502173 1.513131 2.185161 7 H 3.205065 3.564992 4.083476 2.117270 2.485984 8 H 3.229968 3.582785 4.112062 2.127469 2.489924 9 C 3.011190 2.707765 4.084816 2.596795 3.542644 10 H 2.899244 2.399878 3.918162 2.821080 3.824760 11 H 4.060497 3.781761 5.131281 3.484417 4.307822 12 C 3.312348 2.795643 4.297094 3.226058 4.187872 13 H 3.736642 3.446298 4.650863 3.450188 4.239943 14 C 3.794147 2.970923 4.654667 4.113146 5.135256 15 H 3.916386 2.938059 4.736476 4.408084 5.477679 16 H 4.494980 3.700425 5.240120 4.879995 5.843566 6 7 8 9 10 6 C 0.000000 7 H 1.087517 0.000000 8 H 1.088007 1.738366 0.000000 9 C 1.543159 2.152026 2.156673 0.000000 10 H 2.170809 2.535254 3.055819 1.084042 0.000000 11 H 2.137039 2.371743 2.492380 1.087743 1.747119 12 C 2.552496 3.461066 2.735314 1.511943 2.145717 13 H 2.757737 3.725383 2.505122 2.199274 3.070924 14 C 3.710083 4.583384 4.020615 2.511124 2.660736 15 H 4.086059 4.818235 4.624708 2.772586 2.487069 16 H 4.569202 5.511315 4.714064 3.490729 3.728782 11 12 13 14 15 11 H 0.000000 12 C 2.119790 0.000000 13 H 2.621430 1.076828 0.000000 14 C 3.080715 1.316321 2.071941 0.000000 15 H 3.327616 2.093889 3.042700 1.075048 0.000000 16 H 4.001240 2.091245 2.413998 1.073225 1.824748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442944 1.381052 0.160604 2 1 0 -0.481129 1.609074 0.572208 3 1 0 -2.119309 2.206955 0.045984 4 6 0 -1.786982 0.166132 -0.209599 5 1 0 -2.764537 0.009081 -0.633852 6 6 0 -0.957181 -1.093835 -0.093509 7 1 0 -1.511088 -1.803442 0.516688 8 1 0 -0.871872 -1.546269 -1.079301 9 6 0 0.455899 -0.930496 0.504709 10 1 0 0.400070 -0.435706 1.467628 11 1 0 0.851724 -1.928383 0.680007 12 6 0 1.412164 -0.198512 -0.409472 13 1 0 1.367368 -0.484871 -1.446559 14 6 0 2.286235 0.706113 -0.021716 15 1 0 2.364226 1.017849 1.004181 16 1 0 2.961397 1.172985 -0.713091 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998215 2.3983822 1.8685090 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55081 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46971 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29065 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34766 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39139 0.39763 0.42512 0.50952 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61770 0.87418 0.88869 0.92701 Alpha virt. eigenvalues -- 0.96030 0.97488 1.02561 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08890 1.09458 1.11624 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20393 1.23739 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41216 1.43920 Alpha virt. eigenvalues -- 1.45569 1.48263 1.57861 1.63413 1.67200 Alpha virt. eigenvalues -- 1.73033 1.77558 2.02162 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207986 0.394861 0.396976 0.547556 -0.045010 -0.069254 2 H 0.394861 0.450761 -0.021074 -0.048622 0.002184 -0.003630 3 H 0.396976 -0.021074 0.469750 -0.052786 -0.002799 0.002569 4 C 0.547556 -0.048622 -0.052786 5.253992 0.404303 0.263884 5 H -0.045010 0.002184 -0.002799 0.404303 0.466382 -0.042550 6 C -0.069254 -0.003630 0.002569 0.263884 -0.042550 5.439340 7 H 0.000787 0.000054 -0.000055 -0.050225 -0.000555 0.388655 8 H 0.001094 0.000062 -0.000053 -0.049258 -0.000599 0.382859 9 C -0.002006 -0.001658 -0.000003 -0.071120 0.002197 0.254153 10 H 0.001618 0.000410 -0.000025 -0.001166 0.000004 -0.039259 11 H -0.000061 0.000124 0.000000 0.003429 -0.000030 -0.046787 12 C -0.003302 0.001552 0.000031 0.004363 -0.000058 -0.084694 13 H -0.000007 0.000087 0.000000 0.000289 -0.000009 -0.000977 14 C -0.001604 0.002512 0.000015 0.000093 0.000000 0.001826 15 H -0.000025 0.000276 0.000000 -0.000004 0.000000 0.000025 16 H 0.000009 0.000011 0.000000 0.000000 0.000000 -0.000067 7 8 9 10 11 12 1 C 0.000787 0.001094 -0.002006 0.001618 -0.000061 -0.003302 2 H 0.000054 0.000062 -0.001658 0.000410 0.000124 0.001552 3 H -0.000055 -0.000053 -0.000003 -0.000025 0.000000 0.000031 4 C -0.050225 -0.049258 -0.071120 -0.001166 0.003429 0.004363 5 H -0.000555 -0.000599 0.002197 0.000004 -0.000030 -0.000058 6 C 0.388655 0.382859 0.254153 -0.039259 -0.046787 -0.084694 7 H 0.507679 -0.029126 -0.040385 -0.001614 -0.002449 0.003671 8 H -0.029126 0.519208 -0.043151 0.003138 -0.000898 -0.002434 9 C -0.040385 -0.043151 5.445795 0.390943 0.388917 0.264598 10 H -0.001614 0.003138 0.390943 0.491461 -0.023215 -0.049048 11 H -0.002449 -0.000898 0.388917 -0.023215 0.501119 -0.050420 12 C 0.003671 -0.002434 0.264598 -0.049048 -0.050420 5.271419 13 H -0.000016 0.002456 -0.040463 0.002113 0.000518 0.398272 14 C -0.000045 0.000102 -0.079098 0.001949 -0.000594 0.546556 15 H 0.000000 0.000003 -0.001588 0.002022 0.000127 -0.055823 16 H 0.000000 0.000000 0.002574 0.000043 -0.000071 -0.050907 13 14 15 16 1 C -0.000007 -0.001604 -0.000025 0.000009 2 H 0.000087 0.002512 0.000276 0.000011 3 H 0.000000 0.000015 0.000000 0.000000 4 C 0.000289 0.000093 -0.000004 0.000000 5 H -0.000009 0.000000 0.000000 0.000000 6 C -0.000977 0.001826 0.000025 -0.000067 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002456 0.000102 0.000003 0.000000 9 C -0.040463 -0.079098 -0.001588 0.002574 10 H 0.002113 0.001949 0.002022 0.000043 11 H 0.000518 -0.000594 0.000127 -0.000071 12 C 0.398272 0.546556 -0.055823 -0.050907 13 H 0.456239 -0.039813 0.002297 -0.002193 14 C -0.039813 5.197737 0.400340 0.396763 15 H 0.002297 0.400340 0.472045 -0.021718 16 H -0.002193 0.396763 -0.021718 0.465350 Mulliken charges: 1 1 C -0.429619 2 H 0.222090 3 H 0.207456 4 C -0.204729 5 H 0.216541 6 C -0.446095 7 H 0.223624 8 H 0.216598 9 C -0.469706 10 H 0.220629 11 H 0.230290 12 C -0.193775 13 H 0.221209 14 C -0.426739 15 H 0.202023 16 H 0.210203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000073 4 C 0.011812 6 C -0.005873 9 C -0.018787 12 C 0.027434 14 C -0.014513 Electronic spatial extent (au): = 702.2871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.5199 Z= -0.0292 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0973 YY= -37.8975 ZZ= -38.9867 XY= 1.4900 XZ= 0.7024 YZ= 0.9615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4368 YY= 0.7630 ZZ= -0.3263 XY= 1.4900 XZ= 0.7024 YZ= 0.9615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2969 YYY= 0.1504 ZZZ= -0.6336 XYY= -1.6969 XXY= 5.1654 XXZ= -4.5721 XZZ= 4.3029 YZZ= -1.6721 YYZ= 1.5566 XYZ= 0.5746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4445 YYYY= -260.9275 ZZZZ= -88.6301 XXXY= 16.2466 XXXZ= 5.1133 YYYX= -5.9770 YYYZ= 0.3988 ZZZX= 0.1329 ZZZY= 3.2981 XXYY= -137.9822 XXZZ= -116.5553 YYZZ= -60.3700 XXYZ= -2.5643 YYXZ= -0.1690 ZZXY= 5.1102 N-N= 2.209196816424D+02 E-N=-9.800684582367D+02 KE= 2.312718903892D+02 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,1.4426850098,1.38 13605943,-0.1605844767\H,0.4808254111,1.6091942957,-0.5721880842\H,2.1 188886657,2.2073964811,-0.0459645703\C,1.7869619454,0.1665086293,0.209 6182218\H,2.7645476063,0.0096496577,0.633871221\C,0.9574089472,-1.0936 219254,0.0935281605\H,1.5114553155,-1.8031196704,-0.5166684184\H,0.872 1882209,-1.5460722361,1.0793202162\C,-0.4557033037,-0.9305598407,-0.50 46893558\H,-0.3999712146,-0.4357586582,-1.4676086473\H,-0.8513326546,- 1.9285243773,-0.6799870312\C,-1.4121126186,-0.198763781,0.4094918932\H ,-1.3672596723,-0.48511412,1.4465789304\C,-2.2863606858,0.7056897424,0 .021735804\H,-2.3644129009,1.017409761,-1.0041617198\H,-2.9616140714,1 .1724284476,0.7131108563\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.6 891602\RMSD=3.946e-09\RMSF=5.048e-06\Dipole=0.0503404,-0.2045319,0.011 4778\Quadrupole=-0.324297,0.5668586,-0.2425616,-1.1079332,0.5223503,-0 .7147337\PG=C01 [X(C6H10)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:48:58 2015.