Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\2nd section\reoptimization2.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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 -1.45999 -0.11002 -0.46858 H -1.33344 -0.21516 -1.53276 C -2.18689 -0.98591 0.19126 H -2.33241 -0.91681 1.25371 H -2.66522 -1.81069 -0.30157 C -0.76077 1.07451 0.15026 H -0.9189 1.0792 1.22361 H -1.1886 1.9916 -0.24646 C 1.45986 -0.11012 0.46854 H 1.33303 -0.21557 1.53265 C 2.18709 -0.98572 -0.19132 H 2.33291 -0.91631 -1.25371 H 2.6654 -1.81056 0.30143 C 0.76067 1.0745 -0.15016 H 0.91881 1.07932 -1.22351 H 1.18854 1.99153 0.24667 The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.3157 estimate D2E/DX2 ! ! R3 R(1,6) 1.5083 estimate D2E/DX2 ! ! R4 R(3,4) 1.0746 estimate D2E/DX2 ! ! R5 R(3,5) 1.0733 estimate D2E/DX2 ! ! R6 R(3,11) 4.3907 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0849 estimate D2E/DX2 ! ! R8 R(6,8) 1.087 estimate D2E/DX2 ! ! R9 R(6,14) 1.5508 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0768 estimate D2E/DX2 ! ! R11 R(9,11) 1.3157 estimate D2E/DX2 ! ! R12 R(9,14) 1.5083 estimate D2E/DX2 ! ! R13 R(11,12) 1.0746 estimate D2E/DX2 ! ! R14 R(11,13) 1.0733 estimate D2E/DX2 ! ! R15 R(14,15) 1.0849 estimate D2E/DX2 ! ! R16 R(14,16) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7067 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.3198 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.9735 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8613 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8394 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2991 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.982 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.2928 estimate D2E/DX2 ! ! A9 A(1,6,14) 112.044 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4613 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.5502 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.3882 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7065 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.3196 estimate D2E/DX2 ! ! A15 A(11,9,14) 124.974 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8616 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8393 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2989 estimate D2E/DX2 ! ! A19 A(6,14,9) 112.0441 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.5508 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.388 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.9821 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.2923 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.4613 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.7175 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.1119 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.3296 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 179.8409 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -178.2046 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 64.0486 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -56.1054 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 1.8407 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -115.9061 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 123.9399 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -64.1587 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 58.1872 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 175.1622 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 58.1867 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -179.4674 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -62.4924 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 175.1615 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -62.4925 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 54.4824 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 179.7178 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -0.1118 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -0.3315 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 179.8388 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -56.0849 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -178.1849 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 64.0686 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 123.9625 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 1.8625 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -115.8839 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459985 -0.110021 -0.468576 2 1 0 -1.333441 -0.215163 -1.532758 3 6 0 -2.186887 -0.985912 0.191258 4 1 0 -2.332409 -0.916807 1.253705 5 1 0 -2.665220 -1.810686 -0.301574 6 6 0 -0.760766 1.074510 0.150256 7 1 0 -0.918897 1.079198 1.223606 8 1 0 -1.188601 1.991599 -0.246459 9 6 0 1.459860 -0.110119 0.468537 10 1 0 1.333028 -0.215571 1.532654 11 6 0 2.187085 -0.985721 -0.191324 12 1 0 2.332910 -0.916310 -1.253709 13 1 0 2.665399 -1.810556 0.301426 14 6 0 0.760673 1.074504 -0.150159 15 1 0 0.918814 1.079320 -1.223507 16 1 0 1.188535 1.991531 0.246673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315657 2.072355 0.000000 4 H 2.092434 3.042140 1.074591 0.000000 5 H 2.091110 2.415604 1.073284 1.824466 0.000000 6 C 1.508302 2.196304 2.506161 2.766406 3.486467 7 H 2.137872 3.073233 2.634050 2.446009 3.705030 8 H 2.130679 2.558387 3.170764 3.466643 4.079315 9 C 3.066541 3.437840 3.760673 3.955823 4.527834 10 H 3.437584 4.062857 3.844811 3.742322 4.679185 11 C 3.760962 3.845427 4.390672 4.745386 4.923168 12 H 3.956335 3.743208 4.745665 5.296445 5.166021 13 H 4.528081 4.679768 4.923094 5.165627 5.364616 14 C 2.536890 2.821371 3.612477 3.937424 4.481517 15 H 2.764622 2.616099 3.989000 4.548797 4.695465 16 H 3.455830 3.794237 4.501301 4.676493 5.441402 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086958 1.751087 0.000000 9 C 2.536893 2.764614 3.455833 0.000000 10 H 2.821224 2.615933 3.794134 1.076825 0.000000 11 C 3.612624 3.989115 4.501414 1.315656 2.072352 12 H 3.937679 4.548999 4.676700 2.092437 3.042140 13 H 4.481636 4.695559 5.441496 2.091109 2.415598 14 C 1.550815 2.169840 2.156387 1.508303 2.196302 15 H 2.169847 3.060318 2.495611 2.137875 3.073229 16 H 2.156385 2.495600 2.427747 2.130674 2.558500 11 12 13 14 15 11 C 0.000000 12 H 1.074590 0.000000 13 H 1.073285 1.824464 0.000000 14 C 2.506167 2.766422 3.486471 0.000000 15 H 2.634067 2.446041 3.705046 1.084946 0.000000 16 H 3.170642 3.466451 4.079214 1.086959 1.751088 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 1.459985 -0.110021 0.468576 2 1 0 1.333441 -0.215163 1.532758 3 6 0 2.186887 -0.985912 -0.191258 4 1 0 2.332409 -0.916807 -1.253705 5 1 0 2.665220 -1.810686 0.301574 6 6 0 0.760766 1.074510 -0.150256 7 1 0 0.918897 1.079198 -1.223606 8 1 0 1.188601 1.991599 0.246459 9 6 0 -1.459860 -0.110119 -0.468537 10 1 0 -1.333028 -0.215571 -1.532654 11 6 0 -2.187085 -0.985721 0.191324 12 1 0 -2.332910 -0.916310 1.253709 13 1 0 -2.665399 -1.810556 -0.301426 14 6 0 -0.760673 1.074504 0.150159 15 1 0 -0.918814 1.079320 1.223507 16 1 0 -1.188535 1.991531 -0.246673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7455701 2.1862195 1.7837253 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 218.7353831309 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= 8.78D-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=4722959. 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) = -231.691667021 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19677 0.28445 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35708 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44020 0.50063 0.52805 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84679 0.90496 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01701 1.02381 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09197 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40326 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48702 1.62136 1.62820 1.65838 Alpha virt. eigenvalues -- 1.72972 1.76957 1.97847 2.18685 2.25552 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266745 0.398150 0.549007 -0.055071 -0.051144 0.267080 2 H 0.398150 0.461010 -0.040202 0.002328 -0.002165 -0.041259 3 C 0.549007 -0.040202 5.187664 0.399980 0.396372 -0.078354 4 H -0.055071 0.002328 0.399980 0.472006 -0.021818 -0.001964 5 H -0.051144 -0.002165 0.396372 -0.021818 0.467183 0.002631 6 C 0.267080 -0.041259 -0.078354 -0.001964 0.002631 5.458629 7 H -0.050532 0.002267 0.001954 0.002359 0.000056 0.391224 8 H -0.048815 -0.000154 0.000533 0.000080 -0.000064 0.387702 9 C 0.001764 0.000186 0.000696 0.000027 0.000006 -0.090286 10 H 0.000186 0.000019 0.000060 0.000028 0.000001 -0.000405 11 C 0.000695 0.000060 -0.000064 0.000000 0.000004 0.000849 12 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 13 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 14 C -0.090292 -0.000404 0.000848 0.000001 -0.000071 0.248419 15 H -0.001256 0.001945 0.000080 0.000004 0.000001 -0.041197 16 H 0.003923 -0.000024 -0.000049 0.000000 0.000001 -0.045028 7 8 9 10 11 12 1 C -0.050532 -0.048815 0.001764 0.000186 0.000695 0.000027 2 H 0.002267 -0.000154 0.000186 0.000019 0.000060 0.000028 3 C 0.001954 0.000533 0.000696 0.000060 -0.000064 0.000000 4 H 0.002359 0.000080 0.000027 0.000028 0.000000 0.000000 5 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 6 C 0.391224 0.387702 -0.090286 -0.000405 0.000849 0.000001 7 H 0.501011 -0.023223 -0.001257 0.001945 0.000080 0.000004 8 H -0.023223 0.503812 0.003923 -0.000024 -0.000049 0.000000 9 C -0.001257 0.003923 5.266734 0.398151 0.549013 -0.055071 10 H 0.001945 -0.000024 0.398151 0.461012 -0.040202 0.002328 11 C 0.000080 -0.000049 0.549013 -0.040202 5.187663 0.399980 12 H 0.000004 0.000000 -0.055071 0.002328 0.399980 0.472006 13 H 0.000001 0.000001 -0.051144 -0.002165 0.396373 -0.021818 14 C -0.041200 -0.045028 0.267073 -0.041261 -0.078350 -0.001964 15 H 0.002908 -0.001295 -0.050531 0.002267 0.001955 0.002358 16 H -0.001295 -0.001408 -0.048818 -0.000152 0.000531 0.000080 13 14 15 16 1 C 0.000006 -0.090292 -0.001256 0.003923 2 H 0.000001 -0.000404 0.001945 -0.000024 3 C 0.000004 0.000848 0.000080 -0.000049 4 H 0.000000 0.000001 0.000004 0.000000 5 H 0.000000 -0.000071 0.000001 0.000001 6 C -0.000071 0.248419 -0.041197 -0.045028 7 H 0.000001 -0.041200 0.002908 -0.001295 8 H 0.000001 -0.045028 -0.001295 -0.001408 9 C -0.051144 0.267073 -0.050531 -0.048818 10 H -0.002165 -0.041261 0.002267 -0.000152 11 C 0.396373 -0.078350 0.001955 0.000531 12 H -0.021818 -0.001964 0.002358 0.000080 13 H 0.467185 0.002631 0.000056 -0.000064 14 C 0.002631 5.458641 0.391222 0.387699 15 H 0.000056 0.391222 0.501009 -0.023223 16 H -0.000064 0.387699 -0.023223 0.503815 Mulliken charges: 1 1 C -0.190472 2 H 0.218214 3 C -0.418530 4 H 0.202041 5 H 0.209006 6 C -0.457970 7 H 0.213696 8 H 0.224011 9 C -0.190466 10 H 0.218212 11 C -0.418537 12 H 0.202042 13 H 0.209005 14 C -0.457964 15 H 0.213697 16 H 0.224014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027741 3 C -0.007482 6 C -0.020263 9 C 0.027745 11 C -0.007490 14 C -0.020252 Electronic spatial extent (au): = 735.8759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7331 YY= -38.3915 ZZ= -36.3684 XY= 0.0000 XZ= -0.6208 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9021 YY= 0.4395 ZZ= 2.4626 XY= 0.0000 XZ= -0.6208 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= 1.2405 ZZZ= 0.0003 XYY= 0.0008 XXY= -8.2195 XXZ= 0.0034 XZZ= 0.0008 YZZ= -0.8668 YYZ= -0.0009 XYZ= -0.3113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2669 YYYY= -250.2615 ZZZZ= -92.9453 XXXY= 0.0035 XXXZ= -8.4703 YYYX= -0.0013 YYYZ= 0.0009 ZZZX= -3.2534 ZZZY= 0.0025 XXYY= -136.6800 XXZZ= -121.0442 YYZZ= -59.6637 XXYZ= 0.0001 YYXZ= 3.8746 ZZXY= -0.0009 N-N= 2.187353831309D+02 E-N=-9.757217811889D+02 KE= 2.312793090896D+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 -0.000003775 0.000001192 0.000000785 2 1 0.000001924 0.000000214 0.000000069 3 6 -0.000001986 -0.000000925 0.000001765 4 1 -0.000000324 -0.000001157 -0.000000309 5 1 0.000001373 -0.000000747 -0.000001227 6 6 0.000003490 0.000001693 -0.000001388 7 1 0.000000426 -0.000000300 -0.000001351 8 1 -0.000002923 -0.000000125 0.000000638 9 6 0.000004597 0.000001824 -0.000000526 10 1 -0.000001455 0.000000490 0.000000118 11 6 0.000001837 -0.000002071 -0.000001624 12 1 -0.000000435 -0.000000994 -0.000000174 13 1 -0.000001532 -0.000000305 0.000001096 14 6 -0.000003557 0.000001313 0.000000891 15 1 -0.000000242 -0.000000132 0.000001597 16 1 0.000002582 0.000000029 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006656 RMS 0.000001833 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00092864 RMS(Int)= 0.00013031 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459253 -0.109923 -0.468556 2 1 0 -1.332626 -0.214928 -1.532741 3 6 0 -2.185627 -0.986205 0.191195 4 1 0 -2.331170 -0.917249 1.253648 5 1 0 -2.663517 -1.811207 -0.301684 6 6 0 -0.760678 1.074864 0.150384 7 1 0 -0.918711 1.079492 1.223749 8 1 0 -1.188804 1.991873 -0.246202 9 6 0 1.459128 -0.110021 0.468517 10 1 0 1.332213 -0.215336 1.532637 11 6 0 2.185825 -0.986014 -0.191261 12 1 0 2.331672 -0.916752 -1.253652 13 1 0 2.663696 -1.811077 0.301536 14 6 0 0.760585 1.074858 -0.150287 15 1 0 0.918628 1.079614 -1.223650 16 1 0 1.188737 1.991806 0.246416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315583 2.072301 0.000000 4 H 2.092368 3.042090 1.074591 0.000000 5 H 2.091044 2.415549 1.073284 1.824466 0.000000 6 C 1.508249 2.196270 2.506023 2.766253 3.486341 7 H 2.137940 3.073286 2.634074 2.445998 3.705055 8 H 2.130759 2.558484 3.170792 3.466633 4.079372 9 C 3.065135 3.436558 3.758835 3.954037 4.525864 10 H 3.436302 4.061763 3.843033 3.740440 4.677328 11 C 3.759125 3.843649 4.388150 4.742967 4.920290 12 H 3.954549 3.741327 4.743247 5.294209 5.163158 13 H 4.526111 4.677912 4.920216 5.162765 5.361257 14 C 2.536273 2.820685 3.611752 3.936810 4.480711 15 H 2.763961 2.615248 3.988206 4.548149 4.694532 16 H 3.455474 3.793725 4.500881 4.676202 5.440881 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086958 1.751041 0.000000 9 C 2.536277 2.763953 3.455478 0.000000 10 H 2.820538 2.615081 3.793622 1.076825 0.000000 11 C 3.611900 3.988321 4.500994 1.315583 2.072299 12 H 3.937065 4.548351 4.676409 2.092370 3.042090 13 H 4.480831 4.694625 5.440975 2.091043 2.415543 14 C 1.550691 2.169799 2.156440 1.508251 2.196268 15 H 2.169806 3.060322 2.495774 2.137943 3.073283 16 H 2.156438 2.495763 2.428039 2.130754 2.558598 11 12 13 14 15 11 C 0.000000 12 H 1.074590 0.000000 13 H 1.073285 1.824464 0.000000 14 C 2.506029 2.766269 3.486345 0.000000 15 H 2.634090 2.446031 3.705071 1.084946 0.000000 16 H 3.170671 3.466441 4.079272 1.086959 1.751041 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 1.459253 -0.109958 0.468556 2 1 0 1.332626 -0.214963 1.532742 3 6 0 2.185627 -0.986239 -0.191194 4 1 0 2.331170 -0.917283 -1.253648 5 1 0 2.663517 -1.811242 0.301685 6 6 0 0.760678 1.074830 -0.150384 7 1 0 0.918711 1.079457 -1.223748 8 1 0 1.188803 1.991839 0.246202 9 6 0 -1.459128 -0.110056 -0.468517 10 1 0 -1.332213 -0.215371 -1.532637 11 6 0 -2.185825 -0.986049 0.191261 12 1 0 -2.331672 -0.916787 1.253653 13 1 0 -2.663696 -1.811112 -0.301536 14 6 0 -0.760585 1.074824 0.150287 15 1 0 -0.918628 1.079579 1.223650 16 1 0 -1.188738 1.991771 -0.246416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429294 2.1883087 1.7848620 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 218.7631965086 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\2nd section\reoptimization2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. 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=4722959. 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) = -231.691666889 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -0.000029573 0.000057929 -0.000026188 2 1 0.000003052 0.000005316 0.000001005 3 6 -0.000061513 -0.000070583 0.000039899 4 1 -0.000003618 -0.000001823 -0.000000450 5 1 0.000002610 -0.000005766 0.000002188 6 6 -0.000019435 0.000035651 -0.000041075 7 1 0.000002191 -0.000014886 -0.000003908 8 1 -0.000005137 -0.000005989 -0.000012157 9 6 0.000030358 0.000058565 0.000026478 10 1 -0.000002584 0.000005593 -0.000000817 11 6 0.000061398 -0.000071725 -0.000039783 12 1 0.000002859 -0.000001661 -0.000000034 13 1 -0.000002766 -0.000005323 -0.000002321 14 6 0.000019368 0.000035257 0.000040579 15 1 -0.000002008 -0.000014719 0.000004152 16 1 0.000004798 -0.000005837 0.000012434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071725 RMS 0.000028327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075624 RMS 0.000019675 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00085716 RMS(Int)= 0.00012955 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460509 -0.109924 -0.468443 2 1 0 -1.333778 -0.214930 -1.532616 3 6 0 -2.186951 -0.986203 0.191236 4 1 0 -2.332599 -0.917246 1.253676 5 1 0 -2.664795 -1.811204 -0.301689 6 6 0 -0.761991 1.074862 0.150565 7 1 0 -0.920130 1.079490 1.223914 8 1 0 -1.190076 1.991872 -0.246064 9 6 0 1.460384 -0.110022 0.468404 10 1 0 1.333365 -0.215337 1.532512 11 6 0 2.187149 -0.986012 -0.191302 12 1 0 2.333100 -0.916750 -1.253680 13 1 0 2.664975 -1.811074 0.301541 14 6 0 0.761898 1.074856 -0.150468 15 1 0 0.920047 1.079612 -1.223815 16 1 0 1.190010 1.991804 0.246278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315583 2.072302 0.000000 4 H 2.092368 3.042091 1.074591 0.000000 5 H 2.091044 2.415550 1.073284 1.824466 0.000000 6 C 1.508249 2.196270 2.506024 2.766254 3.486341 7 H 2.137940 3.073286 2.634074 2.445999 3.705055 8 H 2.130758 2.558484 3.170792 3.466633 4.079372 9 C 3.067458 3.438376 3.761325 3.956638 4.528153 10 H 3.438119 4.063085 3.845241 3.742955 4.679356 11 C 3.761615 3.845857 4.390795 4.745609 4.922854 12 H 3.957150 3.743842 4.745889 5.296752 5.165781 13 H 4.528400 4.679939 4.922779 5.165387 5.363798 14 C 2.538485 2.822364 3.613922 3.939036 4.482682 15 H 2.766339 2.617427 3.990413 4.550287 4.696619 16 H 3.457360 3.795213 4.502823 4.678268 5.442670 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086958 1.751042 0.000000 9 C 2.538488 2.766330 3.457363 0.000000 10 H 2.822217 2.617260 3.795110 1.076825 0.000000 11 C 3.614070 3.990529 4.502937 1.315583 2.072299 12 H 3.939290 4.550489 4.678476 2.092371 3.042091 13 H 4.482802 4.696713 5.442764 2.091043 2.415543 14 C 1.553338 2.172134 2.158763 1.508251 2.196269 15 H 2.172141 3.062291 2.498166 2.137942 3.073282 16 H 2.158761 2.498155 2.430475 2.130754 2.558597 11 12 13 14 15 11 C 0.000000 12 H 1.074590 0.000000 13 H 1.073285 1.824464 0.000000 14 C 2.506030 2.766269 3.486346 0.000000 15 H 2.634090 2.446032 3.705071 1.084946 0.000000 16 H 3.170670 3.466441 4.079271 1.086959 1.751042 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 1.460509 -0.109958 0.468443 2 1 0 1.333778 -0.214964 1.532616 3 6 0 2.186951 -0.986237 -0.191236 4 1 0 2.332599 -0.917281 -1.253675 5 1 0 2.664795 -1.811238 0.301690 6 6 0 0.761991 1.074828 -0.150565 7 1 0 0.920130 1.079456 -1.223914 8 1 0 1.190076 1.991837 0.246064 9 6 0 -1.460384 -0.110056 -0.468404 10 1 0 -1.333365 -0.215372 -1.532512 11 6 0 -2.187149 -0.986047 0.191303 12 1 0 -2.333100 -0.916784 1.253680 13 1 0 -2.664974 -1.811109 -0.301541 14 6 0 -0.761898 1.074822 0.150468 15 1 0 -0.920047 1.079578 1.223815 16 1 0 -1.190010 1.991769 -0.246278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429836 2.1852916 1.7828520 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 218.6879425889 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\as11511\Desktop\2nd section\reoptimization2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= 0.00 deg. 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=4722929. 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) = -231.691663928 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 0.000092101 0.000074911 -0.000062570 2 1 -0.000004373 0.000003079 0.000006245 3 6 -0.000057754 -0.000072113 0.000054524 4 1 -0.000001084 -0.000004142 0.000001230 5 1 -0.000000703 -0.000000555 0.000000187 6 6 0.001016153 0.000015714 -0.000246926 7 1 0.000102582 -0.000014878 -0.000017253 8 1 0.000101355 -0.000002174 -0.000034862 9 6 -0.000091324 0.000075534 0.000062869 10 1 0.000004844 0.000003356 -0.000006054 11 6 0.000057641 -0.000073246 -0.000054410 12 1 0.000000327 -0.000003979 -0.000001716 13 1 0.000000543 -0.000000113 -0.000000318 14 6 -0.001016219 0.000015333 0.000246419 15 1 -0.000102395 -0.000014707 0.000017496 16 1 -0.000101695 -0.000002021 0.000035139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016219 RMS 0.000218513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236861 RMS 0.000156287 Search for a local minimum. Step number 1 out of a maximum of 79 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 --- 0.00167 0.00239 0.00656 0.01219 0.01725 Eigenvalues --- 0.02558 0.03204 0.03204 0.03204 0.03217 Eigenvalues --- 0.04126 0.04943 0.05420 0.06639 0.08057 Eigenvalues --- 0.09221 0.12756 0.12894 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.21962 Eigenvalues --- 0.22000 0.22007 0.26809 0.31398 0.31522 Eigenvalues --- 0.35166 0.35224 0.35403 0.35519 0.36381 Eigenvalues --- 0.36386 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.61787 0.63026 RFO step: Lambda= 0.00000000D+00 EMin= 1.66966988D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027801 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R2 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R3 2.85028 0.00000 0.00000 0.00001 0.00001 2.85029 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 8.29717 0.00000 0.00000 -0.00097 -0.00097 8.29620 R7 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R9 2.93061 0.00000 0.00000 0.00000 0.00000 2.93062 R10 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R11 2.48623 0.00000 0.00000 0.00001 0.00001 2.48624 R12 2.85028 0.00000 0.00000 0.00001 0.00001 2.85029 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R16 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 A1 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A2 2.01271 0.00000 0.00000 -0.00003 -0.00003 2.01268 A3 2.18120 0.00001 0.00000 0.00004 0.00004 2.18124 A4 2.12688 0.00000 0.00000 0.00002 0.00002 2.12690 A5 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12649 A6 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A8 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A9 1.95554 0.00000 0.00000 -0.00003 -0.00003 1.95550 A10 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87555 A11 1.91201 0.00000 0.00000 -0.00001 -0.00001 1.91200 A12 1.89173 0.00000 0.00000 0.00006 0.00006 1.89180 A13 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A14 2.01271 0.00000 0.00000 -0.00003 -0.00003 2.01267 A15 2.18121 0.00001 0.00000 0.00003 0.00003 2.18124 A16 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A17 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12649 A18 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95554 0.00000 0.00000 -0.00003 -0.00003 1.95551 A20 1.91202 0.00000 0.00000 -0.00002 -0.00002 1.91200 A21 1.89173 0.00000 0.00000 0.00007 0.00007 1.89180 A22 1.91955 0.00000 0.00000 -0.00001 -0.00001 1.91954 A23 1.90751 0.00000 0.00000 0.00000 0.00000 1.90751 A24 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87555 D1 3.13666 0.00000 0.00000 -0.00007 -0.00007 3.13659 D2 -0.00195 0.00000 0.00000 -0.00001 -0.00001 -0.00197 D3 -0.00575 0.00000 0.00000 0.00008 0.00008 -0.00568 D4 3.13882 0.00000 0.00000 0.00013 0.00013 3.13895 D5 -3.11026 0.00000 0.00000 -0.00001 -0.00001 -3.11027 D6 1.11786 0.00000 0.00000 0.00000 0.00000 1.11786 D7 -0.97922 0.00000 0.00000 -0.00005 -0.00005 -0.97928 D8 0.03213 0.00000 0.00000 -0.00016 -0.00016 0.03197 D9 -2.02294 0.00000 0.00000 -0.00014 -0.00014 -2.02308 D10 2.16316 0.00000 0.00000 -0.00019 -0.00019 2.16296 D11 -1.11978 0.00000 0.00000 -0.00015 -0.00015 -1.11993 D12 1.01556 0.00000 0.00000 -0.00019 -0.00019 1.01537 D13 3.05716 0.00000 0.00000 -0.00017 -0.00017 3.05699 D14 1.01555 0.00000 0.00000 -0.00018 -0.00018 1.01536 D15 -3.13230 0.00000 0.00000 -0.00023 -0.00023 -3.13252 D16 -1.09070 0.00000 0.00000 -0.00021 -0.00021 -1.09091 D17 3.05715 0.00000 0.00000 -0.00016 -0.00016 3.05698 D18 -1.09070 0.00000 0.00000 -0.00020 -0.00020 -1.09090 D19 0.95090 0.00000 0.00000 -0.00018 -0.00018 0.95071 D20 3.13667 0.00000 0.00000 -0.00009 -0.00009 3.13657 D21 -0.00195 0.00000 0.00000 -0.00002 -0.00002 -0.00198 D22 -0.00579 0.00000 0.00000 0.00007 0.00007 -0.00572 D23 3.13878 0.00000 0.00000 0.00014 0.00014 3.13892 D24 -0.97887 0.00000 0.00000 -0.00017 -0.00017 -0.97904 D25 -3.10991 0.00000 0.00000 -0.00012 -0.00012 -3.11004 D26 1.11821 0.00000 0.00000 -0.00011 -0.00011 1.11810 D27 2.16355 0.00000 0.00000 -0.00033 -0.00033 2.16323 D28 0.03251 0.00000 0.00000 -0.00028 -0.00028 0.03223 D29 -2.02256 0.00000 0.00000 -0.00026 -0.00026 -2.02282 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-2.380248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0733 -DE/DX = 0.0 ! ! R6 R(3,11) 4.3907 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,8) 1.087 -DE/DX = 0.0 ! ! R9 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R12 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7067 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3198 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9735 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8613 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8394 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2991 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.982 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2928 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.044 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4613 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5502 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.3882 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7065 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3196 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.974 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8616 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8393 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2989 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0441 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5508 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.388 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9821 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2923 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4613 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.7175 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.1119 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.3296 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 179.8409 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.2046 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0486 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1054 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.8407 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.9061 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9399 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1587 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1872 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1622 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1867 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4674 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.4924 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1615 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.4925 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4824 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 179.7178 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -0.1118 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -0.3315 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 179.8388 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.0849 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.1849 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0686 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9625 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8625 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.8839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460509 -0.109924 -0.468443 2 1 0 -1.333778 -0.214930 -1.532616 3 6 0 -2.186951 -0.986203 0.191236 4 1 0 -2.332599 -0.917246 1.253676 5 1 0 -2.664795 -1.811204 -0.301689 6 6 0 -0.761991 1.074862 0.150565 7 1 0 -0.920130 1.079490 1.223914 8 1 0 -1.190076 1.991872 -0.246064 9 6 0 1.460384 -0.110022 0.468404 10 1 0 1.333365 -0.215337 1.532512 11 6 0 2.187149 -0.986012 -0.191302 12 1 0 2.333100 -0.916750 -1.253680 13 1 0 2.664975 -1.811074 0.301541 14 6 0 0.761898 1.074856 -0.150468 15 1 0 0.920047 1.079612 -1.223815 16 1 0 1.190010 1.991804 0.246278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315583 2.072302 0.000000 4 H 2.092368 3.042091 1.074591 0.000000 5 H 2.091044 2.415550 1.073284 1.824466 0.000000 6 C 1.508249 2.196270 2.506024 2.766254 3.486341 7 H 2.137940 3.073286 2.634074 2.445999 3.705055 8 H 2.130758 2.558484 3.170792 3.466633 4.079372 9 C 3.067458 3.438376 3.761325 3.956638 4.528153 10 H 3.438119 4.063085 3.845241 3.742955 4.679356 11 C 3.761615 3.845857 4.390795 4.745609 4.922854 12 H 3.957150 3.743842 4.745889 5.296752 5.165781 13 H 4.528400 4.679939 4.922779 5.165387 5.363798 14 C 2.538485 2.822364 3.613922 3.939036 4.482682 15 H 2.766339 2.617427 3.990413 4.550287 4.696619 16 H 3.457360 3.795213 4.502823 4.678268 5.442670 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 1.086958 1.751042 0.000000 9 C 2.538488 2.766330 3.457363 0.000000 10 H 2.822217 2.617260 3.795110 1.076825 0.000000 11 C 3.614070 3.990529 4.502937 1.315583 2.072299 12 H 3.939290 4.550489 4.678476 2.092371 3.042091 13 H 4.482802 4.696713 5.442764 2.091043 2.415543 14 C 1.553338 2.172134 2.158763 1.508251 2.196269 15 H 2.172141 3.062291 2.498166 2.137942 3.073282 16 H 2.158761 2.498155 2.430475 2.130754 2.558597 11 12 13 14 15 11 C 0.000000 12 H 1.074590 0.000000 13 H 1.073285 1.824464 0.000000 14 C 2.506030 2.766269 3.486346 0.000000 15 H 2.634090 2.446032 3.705071 1.084946 0.000000 16 H 3.170670 3.466441 4.079271 1.086959 1.751042 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 1.460509 -0.109958 0.468443 2 1 0 1.333778 -0.214964 1.532616 3 6 0 2.186951 -0.986237 -0.191236 4 1 0 2.332599 -0.917281 -1.253675 5 1 0 2.664795 -1.811238 0.301690 6 6 0 0.761991 1.074828 -0.150565 7 1 0 0.920130 1.079456 -1.223914 8 1 0 1.190076 1.991837 0.246064 9 6 0 -1.460384 -0.110056 -0.468404 10 1 0 -1.333365 -0.215372 -1.532512 11 6 0 -2.187149 -0.986047 0.191303 12 1 0 -2.333100 -0.916784 1.253680 13 1 0 -2.664974 -1.811109 -0.301541 14 6 0 -0.761898 1.074822 0.150468 15 1 0 -0.920047 1.079578 1.223815 16 1 0 -1.190010 1.991769 -0.246278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429836 2.1852916 1.7828520 ********************************************************************** 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 -- -11.16997 -11.16970 -11.16898 -11.16878 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09879 -1.04825 -0.97704 -0.86501 Alpha occ. eigenvalues -- -0.75861 -0.75495 -0.64658 -0.63621 -0.59994 Alpha occ. eigenvalues -- -0.59882 -0.55343 -0.52384 -0.49972 -0.47387 Alpha occ. eigenvalues -- -0.46636 -0.36015 -0.35772 Alpha virt. eigenvalues -- 0.19009 0.19668 0.28451 0.28765 0.30648 Alpha virt. eigenvalues -- 0.32445 0.33116 0.35704 0.36491 0.37655 Alpha virt. eigenvalues -- 0.38332 0.38903 0.43930 0.50062 0.52798 Alpha virt. eigenvalues -- 0.59286 0.61876 0.84662 0.90522 0.93223 Alpha virt. eigenvalues -- 0.94779 0.94786 1.01653 1.02349 1.05172 Alpha virt. eigenvalues -- 1.08805 1.09128 1.12181 1.12285 1.14993 Alpha virt. eigenvalues -- 1.19745 1.23063 1.27933 1.30663 1.34606 Alpha virt. eigenvalues -- 1.35052 1.37265 1.40322 1.40430 1.44101 Alpha virt. eigenvalues -- 1.46238 1.48674 1.62102 1.62823 1.65790 Alpha virt. eigenvalues -- 1.72973 1.76949 1.97847 2.18662 2.25482 Alpha virt. eigenvalues -- 2.48997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266672 0.398169 0.548941 -0.055076 -0.051144 0.267018 2 H 0.398169 0.460980 -0.040219 0.002328 -0.002165 -0.041230 3 C 0.548941 -0.040219 5.187774 0.399982 0.396375 -0.078386 4 H -0.055076 0.002328 0.399982 0.472008 -0.021814 -0.001964 5 H -0.051144 -0.002165 0.396375 -0.021814 0.467171 0.002631 6 C 0.267018 -0.041230 -0.078386 -0.001964 0.002631 5.456985 7 H -0.050562 0.002267 0.001955 0.002359 0.000056 0.391131 8 H -0.048839 -0.000158 0.000541 0.000080 -0.000064 0.387555 9 C 0.001767 0.000186 0.000693 0.000027 0.000006 -0.089941 10 H 0.000186 0.000019 0.000060 0.000028 0.000001 -0.000415 11 C 0.000692 0.000060 -0.000064 0.000000 0.000004 0.000839 12 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 13 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 14 C -0.089947 -0.000414 0.000838 0.000001 -0.000071 0.249401 15 H -0.001235 0.001933 0.000080 0.000004 0.000001 -0.040956 16 H 0.003891 -0.000024 -0.000048 0.000000 0.000001 -0.044763 7 8 9 10 11 12 1 C -0.050562 -0.048839 0.001767 0.000186 0.000692 0.000027 2 H 0.002267 -0.000158 0.000186 0.000019 0.000060 0.000028 3 C 0.001955 0.000541 0.000693 0.000060 -0.000064 0.000000 4 H 0.002359 0.000080 0.000027 0.000028 0.000000 0.000000 5 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 6 C 0.391131 0.387555 -0.089941 -0.000415 0.000839 0.000001 7 H 0.500960 -0.023278 -0.001236 0.001934 0.000080 0.000004 8 H -0.023278 0.503811 0.003891 -0.000024 -0.000048 0.000000 9 C -0.001236 0.003891 5.266661 0.398169 0.548947 -0.055075 10 H 0.001934 -0.000024 0.398169 0.460982 -0.040220 0.002328 11 C 0.000080 -0.000048 0.548947 -0.040220 5.187773 0.399982 12 H 0.000004 0.000000 -0.055075 0.002328 0.399982 0.472007 13 H 0.000001 0.000001 -0.051145 -0.002165 0.396376 -0.021814 14 C -0.040958 -0.044764 0.267012 -0.041231 -0.078383 -0.001964 15 H 0.002880 -0.001274 -0.050561 0.002267 0.001955 0.002359 16 H -0.001274 -0.001381 -0.048842 -0.000157 0.000539 0.000080 13 14 15 16 1 C 0.000006 -0.089947 -0.001235 0.003891 2 H 0.000001 -0.000414 0.001933 -0.000024 3 C 0.000004 0.000838 0.000080 -0.000048 4 H 0.000000 0.000001 0.000004 0.000000 5 H 0.000000 -0.000071 0.000001 0.000001 6 C -0.000071 0.249401 -0.040956 -0.044763 7 H 0.000001 -0.040958 0.002880 -0.001274 8 H 0.000001 -0.044764 -0.001274 -0.001381 9 C -0.051145 0.267012 -0.050561 -0.048842 10 H -0.002165 -0.041231 0.002267 -0.000157 11 C 0.396376 -0.078383 0.001955 0.000539 12 H -0.021814 -0.001964 0.002359 0.000080 13 H 0.467173 0.002631 0.000056 -0.000064 14 C 0.002631 5.456997 0.391129 0.387552 15 H 0.000056 0.391129 0.500958 -0.023278 16 H -0.000064 0.387552 -0.023278 0.503813 Mulliken charges: 1 1 C -0.190565 2 H 0.218240 3 C -0.418526 4 H 0.202038 5 H 0.209011 6 C -0.457835 7 H 0.213681 8 H 0.223952 9 C -0.190559 10 H 0.218238 11 C -0.418533 12 H 0.202038 13 H 0.209010 14 C -0.457829 15 H 0.213682 16 H 0.223956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027674 3 C -0.007477 6 C -0.020201 9 C 0.027678 11 C -0.007485 14 C -0.020190 Electronic spatial extent (au): = 736.1554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3802 Z= 0.0000 Tot= 0.3802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7313 YY= -38.3904 ZZ= -36.3690 XY= 0.0000 XZ= -0.6228 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9010 YY= 0.4398 ZZ= 2.4612 XY= 0.0000 XZ= -0.6228 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= 1.2282 ZZZ= 0.0003 XYY= 0.0008 XXY= -8.2049 XXZ= 0.0034 XZZ= 0.0008 YZZ= -0.8685 YYZ= -0.0009 XYZ= -0.3134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.6209 YYYY= -250.3775 ZZZZ= -92.9400 XXXY= 0.0035 XXXZ= -8.4595 YYYX= -0.0013 YYYZ= 0.0009 ZZZX= -3.2405 ZZZY= 0.0025 XXYY= -136.7250 XXZZ= -121.0845 YYZZ= -59.6834 XXYZ= 0.0001 YYXZ= 3.8779 ZZXY= -0.0009 N-N= 2.186879425889D+02 E-N=-9.756239520170D+02 KE= 2.312751772732D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|AS11511|03-Dec-2 013|0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,-1.4605090572,-0.1099235949,-0.4684431431|H,-1.3337779252,- 0.2149295707,-1.5326163049|C,-2.1869507013,-0.9862029313,0.191236283|H ,-2.3325987798,-0.9172462712,1.2536756448|H,-2.6647953514,-1.811203933 4,-0.3016894995|C,-0.7619911251,1.0748623122,0.1505647172|H,-0.9201304 086,1.0794901416,1.223913758|H,-1.1900760044,1.9918718911,-0.246064304 3|C,1.4603840147,-0.1100215671,0.4684040945|H,1.3333647716,-0.21533743 74,1.532512242|C,2.1871488261,-0.986012042,-0.1913023187|H,2.333100048 3,-0.916749535,-1.2536796771|H,2.6649745008,-1.8110740129,0.3015414608 |C,0.7618980253,1.0748563545,-0.1504676624|H,0.9200473173,1.0796122649 ,-1.2238147086|H,1.1900098492,1.9918039318,0.2462784185||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6916639|RMSD=6.684e-009|RMSF=2.185e-004| Dipole=-0.0000092,0.1496005,0.|Quadrupole=-2.1568582,0.326984,1.829874 2,0.0000342,-0.4630687,-0.0005535|PG=C01 [X(C6H10)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 15:28:22 2013.