Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 528. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk Default route: MaxDisk=10GB -------------------------------- # 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; ---------------- reactants-gauche ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7985 -0.76844 2.17334 H 0.18467 -1.1502 2.37888 H -1.61831 -1.30328 2.61371 C -0.98725 0.29442 1.42102 H -1.98847 0.64429 1.24213 C 0.12201 1.10082 0.78826 H 1.07369 0.71723 1.13531 H 0.04742 2.12625 1.13599 C 0.12201 1.10082 -0.78826 H 0.93005 1.73321 -1.13531 H -0.80334 1.54894 -1.13599 C 0.26574 -0.26302 -1.42102 H -0.53787 -0.95517 -1.24213 C 1.28058 -0.63099 -2.17334 H 2.10278 0.02958 -2.37888 H 1.33386 -1.60839 -2.61371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0756 estimate D2E/DX2 ! ! R5 R(4,6) 1.5103 estimate D2E/DX2 ! ! R6 R(6,7) 1.0832 estimate D2E/DX2 ! ! R7 R(6,8) 1.0853 estimate D2E/DX2 ! ! R8 R(6,9) 1.5765 estimate D2E/DX2 ! ! R9 R(9,10) 1.0832 estimate D2E/DX2 ! ! R10 R(9,11) 1.0853 estimate D2E/DX2 ! ! R11 R(9,12) 1.5103 estimate D2E/DX2 ! ! R12 R(12,13) 1.0756 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3168 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8441 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.839 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.4318 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4353 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.1243 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.7819 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.6473 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.7685 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.9963 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.6872 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6863 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6872 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6863 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7685 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.9963 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.7819 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6473 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.1243 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4353 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.4318 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8441 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.839 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3168 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.8809 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.9889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2645 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1564 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -5.4193 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.5626 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 116.5604 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 173.5058 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.3625 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.5144 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 177.9689 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 61.8557 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -176.1131 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 62.0311 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 56.1131 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 178.1443 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.5144 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -116.5604 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -173.5058 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 5.4193 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.3625 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 121.5626 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.9889 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1564 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.8809 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2645 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798504 -0.768436 2.173341 2 1 0 0.184673 -1.150200 2.378878 3 1 0 -1.618313 -1.303285 2.613714 4 6 0 -0.987253 0.294425 1.421016 5 1 0 -1.988467 0.644293 1.242134 6 6 0 0.122005 1.100822 0.788256 7 1 0 1.073693 0.717226 1.135313 8 1 0 0.047417 2.126250 1.135987 9 6 0 0.122005 1.100822 -0.788256 10 1 0 0.930053 1.733210 -1.135313 11 1 0 -0.803336 1.548941 -1.135987 12 6 0 0.265737 -0.263022 -1.421016 13 1 0 -0.537866 -0.955165 -1.242134 14 6 0 1.280576 -0.630991 -2.173341 15 1 0 2.102781 0.029583 -2.378878 16 1 0 1.333863 -1.608391 -2.613714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074535 0.000000 3 H 1.073349 1.824649 0.000000 4 C 1.315786 2.092332 2.091277 0.000000 5 H 2.068566 3.038903 2.410665 1.075564 0.000000 6 C 2.501984 2.757010 3.484355 1.510336 2.206472 7 H 2.605727 2.413315 3.676279 2.123178 3.064891 8 H 3.189184 3.506956 4.089014 2.123056 2.520374 9 C 3.621121 3.886099 4.514624 2.600310 2.963949 10 H 4.493699 4.606428 5.456159 3.504423 3.918642 11 H 4.040039 4.540463 4.781175 2.854102 2.806846 12 C 3.782519 3.902928 4.572836 3.155609 3.605139 13 H 3.430491 3.697544 4.019467 2.975868 3.291520 14 C 4.820281 4.710975 5.636615 4.349579 4.896781 15 H 5.456830 5.263770 6.367814 4.904859 5.497992 16 H 5.307392 5.143593 6.011192 5.028651 5.565971 6 7 8 9 10 6 C 0.000000 7 H 1.083191 0.000000 8 H 1.085349 1.743156 0.000000 9 C 1.576512 2.180131 2.181692 0.000000 10 H 2.180131 2.491706 2.468265 1.083192 0.000000 11 H 2.181692 3.061665 2.493780 1.085349 1.743156 12 C 2.600310 2.854557 3.506358 1.510336 2.123178 13 H 2.963949 3.323593 3.936132 2.206472 3.064891 14 C 3.621121 3.578782 4.480482 2.501984 2.605727 15 H 3.886099 3.725777 4.579827 2.757010 2.413315 16 H 4.514624 4.419432 5.446352 3.484355 3.676279 11 12 13 14 15 11 H 0.000000 12 C 2.123056 0.000000 13 H 2.520374 1.075564 0.000000 14 C 3.189184 1.315786 2.068566 0.000000 15 H 3.506956 2.092332 3.038903 1.074535 0.000000 16 H 4.089014 2.091277 2.410665 1.073349 1.824649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289137 -0.979744 0.162016 2 1 0 -2.051343 -1.369623 1.134679 3 1 0 -3.019331 -1.525995 -0.404116 4 6 0 -1.714840 0.105850 -0.310172 5 1 0 -1.983546 0.463078 -1.288448 6 6 0 -0.695582 0.928757 0.441525 7 1 0 -0.599305 0.532818 1.445152 8 1 0 -1.069579 1.943314 0.535243 9 6 0 0.733754 0.976598 -0.221877 10 1 0 1.371792 1.617536 0.374285 11 1 0 0.647463 1.436996 -1.200943 12 6 0 1.404301 -0.367713 -0.377786 13 1 0 0.922201 -1.063285 -1.041561 14 6 0 2.523499 -0.714803 0.220727 15 1 0 3.038440 -0.050015 0.889696 16 1 0 2.971240 -1.678498 0.069409 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8164012 1.8961901 1.6341382 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 216.3002766211 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= 9.68D-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=4722761. 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) = -231.691129328 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0020 ********************************************************************** 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 -- -11.17263 -11.17038 -11.17026 -11.16908 -11.15812 Alpha occ. eigenvalues -- -11.15477 -1.09473 -1.05142 -0.97451 -0.86873 Alpha occ. eigenvalues -- -0.76667 -0.74461 -0.65382 -0.63507 -0.59985 Alpha occ. eigenvalues -- -0.59214 -0.55152 -0.52176 -0.50529 -0.47498 Alpha occ. eigenvalues -- -0.46419 -0.36993 -0.35223 Alpha virt. eigenvalues -- 0.18553 0.19389 0.29144 0.29957 0.30502 Alpha virt. eigenvalues -- 0.31153 0.33311 0.35978 0.36391 0.37413 Alpha virt. eigenvalues -- 0.37986 0.38713 0.43669 0.49840 0.53287 Alpha virt. eigenvalues -- 0.60185 0.60561 0.85623 0.87659 0.94583 Alpha virt. eigenvalues -- 0.95114 0.96892 1.00932 1.02776 1.03803 Alpha virt. eigenvalues -- 1.08606 1.10127 1.11506 1.12231 1.13890 Alpha virt. eigenvalues -- 1.17788 1.19978 1.29229 1.31555 1.34632 Alpha virt. eigenvalues -- 1.35092 1.37897 1.39369 1.40808 1.43484 Alpha virt. eigenvalues -- 1.44687 1.49388 1.60459 1.63422 1.64250 Alpha virt. eigenvalues -- 1.74403 1.76620 2.00189 2.08603 2.29413 Alpha virt. eigenvalues -- 2.48658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195681 0.399301 0.395843 0.542323 -0.042209 -0.079991 2 H 0.399301 0.464958 -0.021463 -0.054204 0.002308 -0.001789 3 H 0.395843 -0.021463 0.466948 -0.051572 -0.002067 0.002633 4 C 0.542323 -0.054204 -0.051572 5.280537 0.398256 0.272281 5 H -0.042209 0.002308 -0.002067 0.398256 0.460852 -0.038976 6 C -0.079991 -0.001789 0.002633 0.272281 -0.038976 5.422457 7 H 0.001532 0.002425 0.000071 -0.052317 0.002318 0.388342 8 H 0.001208 0.000067 -0.000069 -0.050334 -0.000823 0.384404 9 C 0.000387 0.000015 -0.000061 -0.075941 0.000366 0.256086 10 H -0.000045 -0.000001 0.000000 0.003038 -0.000032 -0.036682 11 H 0.000084 0.000003 0.000001 -0.000482 0.001269 -0.046190 12 C 0.000558 0.000056 0.000004 0.000142 0.000089 -0.074531 13 H 0.000804 0.000012 0.000015 0.002972 0.000042 -0.000912 14 C 0.000037 0.000004 0.000000 0.000119 0.000001 0.000740 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000056 7 8 9 10 11 12 1 C 0.001532 0.001208 0.000387 -0.000045 0.000084 0.000558 2 H 0.002425 0.000067 0.000015 -0.000001 0.000003 0.000056 3 H 0.000071 -0.000069 -0.000061 0.000000 0.000001 0.000004 4 C -0.052317 -0.050334 -0.075941 0.003038 -0.000482 0.000142 5 H 0.002318 -0.000823 0.000366 -0.000032 0.001269 0.000089 6 C 0.388342 0.384404 0.256086 -0.036682 -0.046190 -0.074531 7 H 0.497195 -0.024126 -0.040262 -0.001320 0.002980 0.000060 8 H -0.024126 0.509228 -0.042334 -0.001431 -0.000971 0.003434 9 C -0.040262 -0.042334 5.430966 0.391980 0.382607 0.268926 10 H -0.001320 -0.001431 0.391980 0.496523 -0.024654 -0.052914 11 H 0.002980 -0.000971 0.382607 -0.024654 0.517886 -0.050494 12 C 0.000060 0.003434 0.268926 -0.052914 -0.050494 5.275763 13 H 0.000145 0.000000 -0.037967 0.002245 -0.000485 0.397011 14 C 0.000764 -0.000029 -0.080959 0.001732 0.001099 0.542294 15 H 0.000043 -0.000001 -0.001837 0.002497 0.000078 -0.055049 16 H -0.000007 0.000000 0.002639 0.000061 -0.000071 -0.051229 13 14 15 16 1 C 0.000804 0.000037 0.000000 0.000000 2 H 0.000012 0.000004 0.000000 0.000000 3 H 0.000015 0.000000 0.000000 0.000000 4 C 0.002972 0.000119 0.000000 0.000001 5 H 0.000042 0.000001 0.000000 0.000000 6 C -0.000912 0.000740 0.000012 -0.000056 7 H 0.000145 0.000764 0.000043 -0.000007 8 H 0.000000 -0.000029 -0.000001 0.000000 9 C -0.037967 -0.080959 -0.001837 0.002639 10 H 0.002245 0.001732 0.002497 0.000061 11 H -0.000485 0.001099 0.000078 -0.000071 12 C 0.397011 0.542294 -0.055049 -0.051229 13 H 0.447398 -0.041113 0.002262 -0.002013 14 C -0.041113 5.199982 0.399545 0.396583 15 H 0.002262 0.399545 0.472584 -0.021831 16 H -0.002013 0.396583 -0.021831 0.466423 Mulliken charges: 1 1 C -0.415512 2 H 0.208308 3 H 0.209715 4 C -0.214819 5 H 0.218608 6 C -0.447827 7 H 0.222157 8 H 0.221775 9 C -0.454612 10 H 0.219003 11 H 0.217340 12 C -0.204117 13 H 0.229584 14 C -0.420798 15 H 0.201699 16 H 0.209498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002511 4 C 0.003789 6 C -0.003895 9 C -0.018269 12 C 0.025466 14 C -0.009602 Electronic spatial extent (au): = 783.8069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1235 Y= 0.2975 Z= -0.0722 Tot= 0.3302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1016 YY= -37.7655 ZZ= -38.5861 XY= 0.5997 XZ= 2.0447 YZ= 0.1046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2839 YY= 1.0522 ZZ= 0.2317 XY= 0.5997 XZ= 2.0447 YZ= 0.1046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0877 YYY= -0.1854 ZZZ= -0.1324 XYY= -0.0235 XXY= -6.1373 XXZ= 1.6746 XZZ= -2.8970 YZZ= 0.4512 YYZ= -0.2856 XYZ= 2.2258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0590 YYYY= -217.3686 ZZZZ= -92.4428 XXXY= 7.8391 XXXZ= 31.1099 YYYX= -3.0341 YYYZ= 1.7698 ZZZX= 2.8932 ZZZY= -2.1109 XXYY= -150.2711 XXZZ= -145.0982 YYZZ= -51.5784 XXYZ= 2.1853 YYXZ= -1.0016 ZZXY= 3.0703 N-N= 2.163002766211D+02 E-N=-9.707847622371D+02 KE= 2.312353410943D+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 0.000135634 -0.001363109 -0.000069411 2 1 -0.000039609 0.000144084 0.000056600 3 1 -0.000084861 0.000026429 0.000084645 4 6 -0.000616492 0.000688358 -0.003880846 5 1 -0.000855242 0.000612351 -0.001100873 6 6 0.004547466 -0.004517616 -0.006058161 7 1 0.001405428 -0.000472210 -0.001495345 8 1 -0.000492966 0.001643767 -0.002633640 9 6 -0.003062468 0.001382991 0.006397816 10 1 0.000831586 0.001529831 0.001752573 11 1 -0.001732105 0.000793638 0.001071975 12 6 -0.001624845 -0.001149808 0.004322464 13 1 0.000247608 0.000293365 0.001505291 14 6 0.001164386 0.000291657 0.000386794 15 1 0.000240748 0.000067091 -0.000319932 16 1 -0.000064268 0.000029181 -0.000019949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397816 RMS 0.002052366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015097032 RMS 0.002884401 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00629 0.00629 0.01697 0.01697 Eigenvalues --- 0.03203 0.03203 0.03203 0.03203 0.03838 Eigenvalues --- 0.03838 0.05337 0.05337 0.09663 0.09663 Eigenvalues --- 0.13044 0.13044 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22004 0.22004 0.25515 0.31317 0.31317 Eigenvalues --- 0.35356 0.35356 0.35611 0.35611 0.36536 Eigenvalues --- 0.36536 0.36663 0.36663 0.36810 0.36810 Eigenvalues --- 0.62993 0.62993 RFO step: Lambda=-3.01769768D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07681861 RMS(Int)= 0.00212967 Iteration 2 RMS(Cart)= 0.00297317 RMS(Int)= 0.00026031 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00026030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 -0.00008 0.00000 -0.00021 -0.00021 2.03037 R2 2.02834 0.00009 0.00000 0.00023 0.00023 2.02857 R3 2.48648 0.00101 0.00000 0.00159 0.00159 2.48806 R4 2.03252 0.00118 0.00000 0.00320 0.00320 2.03572 R5 2.85412 -0.00104 0.00000 -0.00330 -0.00330 2.85083 R6 2.04694 0.00092 0.00000 0.00257 0.00257 2.04951 R7 2.05101 0.00074 0.00000 0.00208 0.00208 2.05310 R8 2.97918 -0.01510 0.00000 -0.05848 -0.05848 2.92070 R9 2.04694 0.00095 0.00000 0.00265 0.00265 2.04959 R10 2.05101 0.00146 0.00000 0.00410 0.00410 2.05511 R11 2.85412 -0.00204 0.00000 -0.00646 -0.00646 2.84766 R12 2.03252 -0.00012 0.00000 -0.00034 -0.00034 2.03219 R13 2.48648 0.00090 0.00000 0.00142 0.00142 2.48790 R14 2.03058 0.00029 0.00000 0.00078 0.00078 2.03135 R15 2.02834 -0.00002 0.00000 -0.00006 -0.00006 2.02828 A1 2.03011 0.00006 0.00000 0.00039 0.00039 2.03050 A2 2.12658 -0.00005 0.00000 -0.00033 -0.00033 2.12625 A3 2.12649 -0.00001 0.00000 -0.00006 -0.00006 2.12643 A4 2.08448 0.00044 0.00000 0.00341 0.00334 2.08782 A5 2.17181 0.00066 0.00000 0.00305 0.00298 2.17478 A6 2.02675 -0.00110 0.00000 -0.00611 -0.00618 2.02057 A7 1.89860 0.00427 0.00000 0.03106 0.03091 1.92951 A8 1.89625 0.00393 0.00000 0.01381 0.01261 1.90887 A9 2.00309 -0.00928 0.00000 -0.04714 -0.04736 1.95572 A10 1.86744 -0.00018 0.00000 0.01971 0.01935 1.88679 A11 1.89695 0.00159 0.00000 0.00502 0.00550 1.90245 A12 1.89693 0.00020 0.00000 -0.01810 -0.01836 1.87858 A13 1.89695 0.00154 0.00000 -0.00195 -0.00175 1.89520 A14 1.89693 0.00167 0.00000 -0.00175 -0.00162 1.89532 A15 2.00309 -0.01067 0.00000 -0.05261 -0.05271 1.95038 A16 1.86744 -0.00080 0.00000 0.01412 0.01370 1.88114 A17 1.89860 0.00452 0.00000 0.02455 0.02403 1.92264 A18 1.89625 0.00428 0.00000 0.02188 0.02132 1.91757 A19 2.02675 -0.00067 0.00000 -0.00438 -0.00452 2.02223 A20 2.17181 -0.00052 0.00000 -0.00222 -0.00237 2.16944 A21 2.08448 0.00120 0.00000 0.00711 0.00696 2.09144 A22 2.12658 0.00034 0.00000 0.00212 0.00211 2.12869 A23 2.12649 -0.00021 0.00000 -0.00131 -0.00131 2.12518 A24 2.03011 -0.00013 0.00000 -0.00080 -0.00080 2.02931 D1 -3.13951 -0.00011 0.00000 -0.00809 -0.00812 3.13555 D2 -0.01726 0.00033 0.00000 0.01437 0.01440 -0.00286 D3 0.00462 -0.00029 0.00000 -0.01318 -0.01321 -0.00860 D4 3.12687 0.00015 0.00000 0.00928 0.00931 3.13618 D5 -0.09458 0.00156 0.00000 0.00613 0.00656 -0.08802 D6 -2.12167 -0.00268 0.00000 -0.04165 -0.04193 -2.16360 D7 2.03436 0.00046 0.00000 0.00367 0.00359 2.03795 D8 3.02825 0.00200 0.00000 0.02801 0.02839 3.05664 D9 1.00116 -0.00223 0.00000 -0.01977 -0.02009 0.98107 D10 -1.12599 0.00090 0.00000 0.02555 0.02542 -1.10056 D11 3.10614 -0.00040 0.00000 -0.05744 -0.05736 3.04879 D12 1.07959 -0.00120 0.00000 -0.07219 -0.07179 1.00779 D13 -1.04720 -0.00070 0.00000 -0.06321 -0.06297 -1.11017 D14 -1.04720 -0.00003 0.00000 -0.04573 -0.04580 -1.09300 D15 -3.07375 -0.00083 0.00000 -0.06048 -0.06024 -3.13399 D16 1.08265 -0.00034 0.00000 -0.05150 -0.05142 1.03123 D17 0.97936 0.00072 0.00000 -0.02944 -0.02992 0.94944 D18 -1.04720 -0.00008 0.00000 -0.04419 -0.04436 -1.09156 D19 3.10920 0.00042 0.00000 -0.03521 -0.03554 3.07366 D20 1.12599 -0.00056 0.00000 -0.04254 -0.04247 1.08352 D21 -2.03436 0.00009 0.00000 -0.01041 -0.01043 -2.04479 D22 -3.02825 -0.00249 0.00000 -0.06275 -0.06309 -3.09133 D23 0.09458 -0.00184 0.00000 -0.03062 -0.03104 0.06354 D24 -1.00116 0.00135 0.00000 -0.02074 -0.02035 -1.02152 D25 2.12167 0.00200 0.00000 0.01138 0.01169 2.13336 D26 0.01726 -0.00047 0.00000 -0.02062 -0.02068 -0.00342 D27 -3.12687 -0.00028 0.00000 -0.01510 -0.01516 3.14116 D28 3.13951 0.00018 0.00000 0.01238 0.01244 -3.13123 D29 -0.00462 0.00037 0.00000 0.01790 0.01796 0.01334 Item Value Threshold Converged? Maximum Force 0.015097 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.316572 0.001800 NO RMS Displacement 0.076410 0.001200 NO Predicted change in Energy=-1.586141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810806 -0.783643 2.099996 2 1 0 0.160906 -1.194147 2.304084 3 1 0 -1.647833 -1.311643 2.515861 4 6 0 -0.966128 0.308715 1.381570 5 1 0 -1.957487 0.686263 1.194094 6 6 0 0.163780 1.102531 0.774104 7 1 0 1.121831 0.699971 1.084481 8 1 0 0.104158 2.132596 1.114383 9 6 0 0.099623 1.115081 -0.770079 10 1 0 0.875967 1.774297 -1.142997 11 1 0 -0.859962 1.526862 -1.073935 12 6 0 0.269965 -0.266462 -1.347250 13 1 0 -0.482398 -0.984845 -1.074612 14 6 0 1.266809 -0.626504 -2.128239 15 1 0 2.042277 0.060655 -2.414543 16 1 0 1.348363 -1.623645 -2.516917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074426 0.000000 3 H 1.073472 1.824882 0.000000 4 C 1.316627 2.092805 2.092105 0.000000 5 H 2.072718 3.042303 2.415489 1.077257 0.000000 6 C 2.503090 2.759633 3.484809 1.508592 2.202145 7 H 2.639596 2.449182 3.710321 2.144975 3.081299 8 H 3.211392 3.533529 4.110523 2.131535 2.519645 9 C 3.559686 3.845357 4.442972 2.532912 2.876380 10 H 4.461531 4.604926 5.411085 3.451765 3.830702 11 H 3.926154 4.456128 4.643759 2.743111 2.656148 12 C 3.649526 3.768916 4.437790 3.050444 3.511076 13 H 3.197884 3.445756 3.789001 2.817822 3.180489 14 C 4.713719 4.603338 5.525597 4.263731 4.812207 15 H 5.406845 5.232544 6.309437 4.850000 5.423260 16 H 5.165607 4.983631 5.865441 4.928396 5.480504 6 7 8 9 10 6 C 0.000000 7 H 1.084551 0.000000 8 H 1.086452 1.757546 0.000000 9 C 1.545567 2.157920 2.141625 0.000000 10 H 2.152617 2.485213 2.412434 1.084594 0.000000 11 H 2.154844 3.044669 2.466815 1.087518 1.754834 12 C 2.526967 2.751905 3.441310 1.506919 2.138611 13 H 2.862243 3.173931 3.854113 2.200268 3.076150 14 C 3.553848 3.478810 4.413501 2.498007 2.624367 15 H 3.844701 3.674113 4.527976 2.754992 2.431805 16 H 4.434648 4.291920 5.370637 3.480146 3.695514 11 12 13 14 15 11 H 0.000000 12 C 2.137159 0.000000 13 H 2.539927 1.075387 0.000000 14 C 3.204949 1.316538 2.073226 0.000000 15 H 3.517098 2.094566 3.043431 1.074946 0.000000 16 H 4.109087 2.091174 2.416609 1.073318 1.824518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228274 -0.988048 0.147392 2 1 0 -1.983538 -1.402329 1.108051 3 1 0 -2.951621 -1.527811 -0.433786 4 6 0 -1.673431 0.122318 -0.291634 5 1 0 -1.940833 0.503197 -1.263184 6 6 0 -0.657356 0.933178 0.473838 7 1 0 -0.514566 0.524068 1.468067 8 1 0 -1.014656 1.954007 0.576913 9 6 0 0.707456 0.985597 -0.249568 10 1 0 1.362758 1.655335 0.296669 11 1 0 0.557903 1.403754 -1.242278 12 6 0 1.334580 -0.380305 -0.358336 13 1 0 0.781483 -1.106561 -0.926749 14 6 0 2.477434 -0.718612 0.200864 15 1 0 3.053567 -0.023183 0.783923 16 1 0 2.887055 -1.705244 0.097040 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7417625 1.9953169 1.6991956 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 218.3593783431 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000144 -0.004019 0.001169 Ang= 0.48 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=4722999. 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) = -231.692426995 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712838 -0.000047192 0.000141894 2 1 0.000012398 0.000284257 0.000195527 3 1 -0.000050790 -0.000255147 -0.000276595 4 6 0.000999935 -0.000486351 0.001791282 5 1 0.000333560 0.000506542 -0.000189888 6 6 -0.000174673 0.001069407 0.001492835 7 1 -0.001125594 -0.000135578 0.000546039 8 1 0.000257983 -0.000240342 0.001956427 9 6 -0.000511767 -0.000008505 -0.001471856 10 1 -0.000495050 -0.000502273 -0.001480437 11 1 0.000422374 -0.000229019 -0.000552826 12 6 0.000925252 -0.000122204 -0.002219889 13 1 0.000277185 0.000572706 0.000033471 14 6 -0.000215729 -0.000194028 -0.000013779 15 1 -0.000301392 0.000046396 -0.000255952 16 1 0.000359147 -0.000258670 0.000303746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219889 RMS 0.000749594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005627715 RMS 0.000922977 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.59D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6690D-01 Trust test= 8.18D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00625 0.00630 0.01687 0.01703 Eigenvalues --- 0.03191 0.03203 0.03203 0.03206 0.04142 Eigenvalues --- 0.04171 0.05458 0.05496 0.09140 0.09982 Eigenvalues --- 0.12707 0.12769 0.15862 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21103 0.21983 Eigenvalues --- 0.22000 0.22499 0.30401 0.31315 0.32075 Eigenvalues --- 0.35333 0.35390 0.35607 0.35796 0.36520 Eigenvalues --- 0.36605 0.36662 0.36675 0.36810 0.36817 Eigenvalues --- 0.62986 0.62993 RFO step: Lambda=-4.97183923D-04 EMin= 2.21620962D-03 Quartic linear search produced a step of -0.13897. Iteration 1 RMS(Cart)= 0.08255651 RMS(Int)= 0.00198254 Iteration 2 RMS(Cart)= 0.00300764 RMS(Int)= 0.00003305 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00003298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 -0.00006 0.00003 -0.00019 -0.00016 2.03021 R2 2.02857 0.00006 -0.00003 0.00019 0.00016 2.02873 R3 2.48806 -0.00004 -0.00022 0.00032 0.00010 2.48816 R4 2.03572 -0.00010 -0.00044 0.00053 0.00008 2.03580 R5 2.85083 0.00023 0.00046 -0.00015 0.00031 2.85114 R6 2.04951 -0.00079 -0.00036 -0.00128 -0.00163 2.04787 R7 2.05310 0.00037 -0.00029 0.00138 0.00109 2.05419 R8 2.92070 0.00563 0.00813 0.00490 0.01302 2.93372 R9 2.04959 -0.00015 -0.00037 0.00026 -0.00010 2.04948 R10 2.05511 -0.00030 -0.00057 0.00023 -0.00034 2.05477 R11 2.84766 0.00090 0.00090 0.00093 0.00182 2.84949 R12 2.03219 -0.00057 0.00005 -0.00140 -0.00135 2.03083 R13 2.48790 -0.00003 -0.00020 0.00029 0.00010 2.48799 R14 2.03135 -0.00012 -0.00011 -0.00009 -0.00020 2.03115 R15 2.02828 0.00016 0.00001 0.00035 0.00036 2.02864 A1 2.03050 0.00006 -0.00005 0.00040 0.00034 2.03084 A2 2.12625 -0.00017 0.00005 -0.00099 -0.00095 2.12530 A3 2.12643 0.00011 0.00001 0.00060 0.00060 2.12704 A4 2.08782 -0.00011 -0.00046 0.00124 0.00078 2.08860 A5 2.17478 0.00147 -0.00041 0.00639 0.00598 2.18076 A6 2.02057 -0.00136 0.00086 -0.00765 -0.00679 2.01378 A7 1.92951 -0.00065 -0.00430 0.00103 -0.00325 1.92627 A8 1.90887 -0.00135 -0.00175 -0.00613 -0.00772 1.90115 A9 1.95572 0.00084 0.00658 -0.00708 -0.00045 1.95527 A10 1.88679 -0.00028 -0.00269 0.00024 -0.00246 1.88433 A11 1.90245 0.00014 -0.00076 0.00423 0.00339 1.90584 A12 1.87858 0.00132 0.00255 0.00813 0.01071 1.88929 A13 1.89520 0.00099 0.00024 0.00860 0.00882 1.90402 A14 1.89532 -0.00026 0.00022 0.00166 0.00187 1.89718 A15 1.95038 0.00151 0.00733 -0.00551 0.00184 1.95222 A16 1.88114 -0.00018 -0.00190 -0.00167 -0.00354 1.87759 A17 1.92264 -0.00170 -0.00334 -0.00628 -0.00956 1.91308 A18 1.91757 -0.00039 -0.00296 0.00347 0.00057 1.91814 A19 2.02223 -0.00067 0.00063 -0.00417 -0.00355 2.01867 A20 2.16944 0.00075 0.00033 0.00227 0.00259 2.17203 A21 2.09144 -0.00008 -0.00097 0.00169 0.00071 2.09215 A22 2.12869 -0.00010 -0.00029 -0.00005 -0.00034 2.12835 A23 2.12518 0.00015 0.00018 0.00047 0.00065 2.12583 A24 2.02931 -0.00004 0.00011 -0.00042 -0.00031 2.02900 D1 3.13555 0.00024 0.00113 0.00299 0.00412 3.13967 D2 -0.00286 0.00031 -0.00200 0.01318 0.01118 0.00832 D3 -0.00860 0.00029 0.00184 0.00283 0.00466 -0.00394 D4 3.13618 0.00036 -0.00129 0.01301 0.01172 -3.13528 D5 -0.08802 -0.00060 -0.00091 0.00150 0.00054 -0.08748 D6 -2.16360 0.00098 0.00583 0.00439 0.01025 -2.15335 D7 2.03795 -0.00030 -0.00050 0.00275 0.00227 2.04022 D8 3.05664 -0.00053 -0.00395 0.01132 0.00732 3.06397 D9 0.98107 0.00105 0.00279 0.01421 0.01703 0.99810 D10 -1.10056 -0.00023 -0.00353 0.01257 0.00905 -1.09152 D11 3.04879 -0.00010 0.00797 -0.11721 -0.10925 2.93954 D12 1.00779 -0.00029 0.00998 -0.12085 -0.11093 0.89686 D13 -1.11017 -0.00059 0.00875 -0.12280 -0.11408 -1.22425 D14 -1.09300 -0.00026 0.00636 -0.11767 -0.11130 -1.20430 D15 -3.13399 -0.00045 0.00837 -0.12131 -0.11298 3.03621 D16 1.03123 -0.00075 0.00715 -0.12326 -0.11613 0.91510 D17 0.94944 0.00020 0.00416 -0.11068 -0.10644 0.84300 D18 -1.09156 0.00001 0.00616 -0.11432 -0.10812 -1.19968 D19 3.07366 -0.00029 0.00494 -0.11627 -0.11127 2.96239 D20 1.08352 -0.00044 0.00590 -0.03491 -0.02901 1.05451 D21 -2.04479 -0.00025 0.00145 -0.01614 -0.01469 -2.05948 D22 -3.09133 0.00066 0.00877 -0.03199 -0.02318 -3.11451 D23 0.06354 0.00084 0.00431 -0.01321 -0.00886 0.05468 D24 -1.02152 -0.00084 0.00283 -0.03575 -0.03296 -1.05447 D25 2.13336 -0.00065 -0.00163 -0.01697 -0.01864 2.11472 D26 -0.00342 -0.00043 0.00287 -0.01940 -0.01653 -0.01995 D27 3.14116 -0.00054 0.00211 -0.02078 -0.01867 3.12249 D28 -3.13123 -0.00023 -0.00173 0.00011 -0.00162 -3.13285 D29 0.01334 -0.00034 -0.00250 -0.00126 -0.00376 0.00959 Item Value Threshold Converged? Maximum Force 0.005628 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.207055 0.001800 NO RMS Displacement 0.082749 0.001200 NO Predicted change in Energy=-2.713069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868324 -0.756266 2.137675 2 1 0 0.082724 -1.216785 2.331684 3 1 0 -1.727155 -1.237571 2.565782 4 6 0 -0.973421 0.339929 1.415905 5 1 0 -1.944586 0.772191 1.241071 6 6 0 0.183097 1.067889 0.776464 7 1 0 1.122488 0.612336 1.066971 8 1 0 0.187806 2.097475 1.125127 9 6 0 0.078930 1.079641 -0.772451 10 1 0 0.806527 1.777834 -1.171642 11 1 0 -0.908531 1.438338 -1.052743 12 6 0 0.314309 -0.288438 -1.361238 13 1 0 -0.372830 -1.053718 -1.049625 14 6 0 1.299811 -0.586586 -2.181786 15 1 0 2.010573 0.150542 -2.508490 16 1 0 1.437647 -1.580730 -2.562705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074341 0.000000 3 H 1.073555 1.825074 0.000000 4 C 1.316678 2.092236 2.092567 0.000000 5 H 2.073263 3.042276 2.416873 1.077301 0.000000 6 C 2.507174 2.765595 3.487960 1.508756 2.197802 7 H 2.642501 2.454850 3.713361 2.142147 3.076168 8 H 3.206946 3.528617 4.106713 2.126492 2.513348 9 C 3.568848 3.861249 4.446933 2.538408 2.871135 10 H 4.492034 4.665290 5.429599 3.454155 3.794882 11 H 3.872554 4.414364 4.574315 2.702765 2.603603 12 C 3.722885 3.814857 4.526578 3.124998 3.605489 13 H 3.239271 3.415753 3.865121 2.895134 3.324402 14 C 4.836046 4.716976 5.667954 4.355386 4.907987 15 H 5.540505 5.386415 6.453348 4.933656 5.485339 16 H 5.300077 5.091495 6.036150 5.033043 5.607535 6 7 8 9 10 6 C 0.000000 7 H 1.083687 0.000000 8 H 1.087031 1.755748 0.000000 9 C 1.552459 2.165840 2.156072 0.000000 10 H 2.165134 2.543543 2.400028 1.084539 0.000000 11 H 2.162148 3.049674 2.525775 1.087339 1.752375 12 C 2.535075 2.713069 3.448274 1.507883 2.132535 13 H 2.853922 3.080858 3.869609 2.198210 3.069765 14 C 3.568694 3.467460 4.401865 2.500617 2.618054 15 H 3.869382 3.712933 4.507350 2.758315 2.425896 16 H 4.442874 4.252460 5.356436 3.482627 3.689624 11 12 13 14 15 11 H 0.000000 12 C 2.138285 0.000000 13 H 2.548986 1.074670 0.000000 14 C 3.201848 1.316589 2.073095 0.000000 15 H 3.506963 2.094327 3.042883 1.074839 0.000000 16 H 4.110877 2.091753 2.417639 1.073508 1.824414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285586 -0.965942 0.124610 2 1 0 -2.032557 -1.430897 1.059490 3 1 0 -3.033716 -1.459661 -0.466206 4 6 0 -1.710437 0.149804 -0.272830 5 1 0 -1.988783 0.585963 -1.217746 6 6 0 -0.648425 0.896199 0.496176 7 1 0 -0.487372 0.433516 1.462801 8 1 0 -0.985925 1.915701 0.664537 9 6 0 0.698245 0.950909 -0.274289 10 1 0 1.357509 1.660522 0.213610 11 1 0 0.509449 1.316450 -1.280789 12 6 0 1.365162 -0.400085 -0.335524 13 1 0 0.804020 -1.174291 -0.826075 14 6 0 2.541244 -0.674507 0.188812 15 1 0 3.126995 0.071997 0.693693 16 1 0 2.969162 -1.657567 0.134960 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0687991 1.9160482 1.6559696 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 217.5655695783 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001277 -0.001782 -0.000219 Ang= -0.25 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=4722860. 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) = -231.692604094 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000247369 0.000084838 -0.000122604 2 1 0.000089647 -0.000019554 0.000031122 3 1 0.000045622 0.000111881 0.000027550 4 6 0.000119113 -0.001222651 -0.000352891 5 1 0.000143314 0.000100764 0.000027569 6 6 -0.000381113 0.000891138 0.000635038 7 1 -0.000109750 0.000198696 0.000052180 8 1 0.000244156 -0.000204428 0.000185493 9 6 0.000251751 0.000595597 -0.000744522 10 1 -0.000160173 -0.000037247 -0.000204188 11 1 0.000305519 -0.000041277 -0.000054658 12 6 0.000607580 -0.000379694 0.000459254 13 1 -0.000435520 -0.000193781 0.000118844 14 6 -0.000334426 0.000071511 0.000003518 15 1 -0.000053521 0.000009755 -0.000025671 16 1 -0.000084832 0.000034451 -0.000036036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222651 RMS 0.000339760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001053049 RMS 0.000295485 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= -1.77D-04 DEPred=-2.71D-04 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 8.4853D-01 1.0242D+00 Trust test= 6.53D-01 RLast= 3.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00344 0.00594 0.00633 0.01706 0.01736 Eigenvalues --- 0.03130 0.03203 0.03203 0.03216 0.04149 Eigenvalues --- 0.04387 0.05428 0.05448 0.09182 0.09743 Eigenvalues --- 0.12453 0.12747 0.15590 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.20034 0.21976 Eigenvalues --- 0.22006 0.22616 0.30348 0.31322 0.31917 Eigenvalues --- 0.35366 0.35389 0.35605 0.35730 0.36543 Eigenvalues --- 0.36650 0.36665 0.36713 0.36810 0.36829 Eigenvalues --- 0.62992 0.63037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.93854334D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76577 0.23423 Iteration 1 RMS(Cart)= 0.02843707 RMS(Int)= 0.00021581 Iteration 2 RMS(Cart)= 0.00037528 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 0.00009 0.00004 0.00012 0.00016 2.03037 R2 2.02873 -0.00008 -0.00004 -0.00009 -0.00012 2.02860 R3 2.48816 -0.00019 -0.00002 -0.00017 -0.00019 2.48797 R4 2.03580 -0.00009 -0.00002 -0.00012 -0.00014 2.03566 R5 2.85114 0.00018 -0.00007 0.00049 0.00042 2.85155 R6 2.04787 -0.00016 0.00038 -0.00092 -0.00054 2.04733 R7 2.05419 -0.00013 -0.00026 0.00016 -0.00010 2.05410 R8 2.93372 0.00048 -0.00305 0.00568 0.00263 2.93635 R9 2.04948 -0.00006 0.00002 -0.00013 -0.00010 2.04938 R10 2.05477 -0.00028 0.00008 -0.00065 -0.00057 2.05420 R11 2.84949 0.00017 -0.00043 0.00100 0.00058 2.85006 R12 2.03083 0.00045 0.00032 0.00038 0.00069 2.03153 R13 2.48799 -0.00034 -0.00002 -0.00034 -0.00037 2.48763 R14 2.03115 -0.00002 0.00005 -0.00011 -0.00006 2.03109 R15 2.02864 -0.00003 -0.00008 0.00008 -0.00001 2.02863 A1 2.03084 0.00003 -0.00008 0.00029 0.00021 2.03105 A2 2.12530 0.00001 0.00022 -0.00030 -0.00008 2.12522 A3 2.12704 -0.00005 -0.00014 0.00001 -0.00013 2.12690 A4 2.08860 -0.00002 -0.00018 0.00040 0.00022 2.08882 A5 2.18076 0.00029 -0.00140 0.00323 0.00183 2.18259 A6 2.01378 -0.00027 0.00159 -0.00363 -0.00204 2.01175 A7 1.92627 0.00008 0.00076 -0.00357 -0.00281 1.92345 A8 1.90115 0.00050 0.00181 0.00141 0.00323 1.90437 A9 1.95527 -0.00104 0.00011 -0.00404 -0.00394 1.95133 A10 1.88433 -0.00029 0.00058 -0.00187 -0.00128 1.88304 A11 1.90584 0.00028 -0.00079 0.00038 -0.00042 1.90541 A12 1.88929 0.00050 -0.00251 0.00798 0.00547 1.89476 A13 1.90402 0.00059 -0.00207 0.00802 0.00596 1.90998 A14 1.89718 0.00023 -0.00044 -0.00054 -0.00099 1.89619 A15 1.95222 -0.00105 -0.00043 -0.00337 -0.00381 1.94841 A16 1.87759 -0.00024 0.00083 -0.00170 -0.00086 1.87673 A17 1.91308 0.00044 0.00224 0.00032 0.00256 1.91564 A18 1.91814 0.00006 -0.00013 -0.00260 -0.00274 1.91540 A19 2.01867 -0.00026 0.00083 -0.00236 -0.00152 2.01715 A20 2.17203 0.00021 -0.00061 0.00168 0.00107 2.17310 A21 2.09215 0.00005 -0.00017 0.00076 0.00059 2.09275 A22 2.12835 0.00000 0.00008 -0.00010 -0.00002 2.12833 A23 2.12583 -0.00004 -0.00015 0.00005 -0.00010 2.12572 A24 2.02900 0.00004 0.00007 0.00005 0.00012 2.02912 D1 3.13967 0.00006 -0.00096 0.00370 0.00274 -3.14078 D2 0.00832 -0.00002 -0.00262 0.00307 0.00045 0.00877 D3 -0.00394 -0.00004 -0.00109 0.00169 0.00060 -0.00334 D4 -3.13528 -0.00012 -0.00275 0.00105 -0.00169 -3.13698 D5 -0.08748 0.00013 -0.00013 0.00247 0.00234 -0.08514 D6 -2.15335 0.00013 -0.00240 0.00601 0.00361 -2.14974 D7 2.04022 -0.00018 -0.00053 -0.00234 -0.00287 2.03735 D8 3.06397 0.00005 -0.00172 0.00185 0.00012 3.06409 D9 0.99810 0.00005 -0.00399 0.00538 0.00140 0.99950 D10 -1.09152 -0.00025 -0.00212 -0.00297 -0.00509 -1.09660 D11 2.93954 0.00038 0.02559 0.01376 0.03935 2.97889 D12 0.89686 0.00021 0.02598 0.01164 0.03762 0.93449 D13 -1.22425 0.00065 0.02672 0.01744 0.04415 -1.18010 D14 -1.20430 -0.00002 0.02607 0.00679 0.03286 -1.17144 D15 3.03621 -0.00019 0.02646 0.00466 0.03113 3.06734 D16 0.91510 0.00025 0.02720 0.01046 0.03766 0.95276 D17 0.84300 0.00007 0.02493 0.00924 0.03417 0.87717 D18 -1.19968 -0.00010 0.02533 0.00712 0.03245 -1.16723 D19 2.96239 0.00034 0.02606 0.01292 0.03898 3.00137 D20 1.05451 -0.00023 0.00679 -0.02136 -0.01456 1.03995 D21 -2.05948 -0.00044 0.00344 -0.02480 -0.02135 -2.08083 D22 -3.11451 0.00013 0.00543 -0.01323 -0.00780 -3.12231 D23 0.05468 -0.00009 0.00208 -0.01667 -0.01459 0.04010 D24 -1.05447 0.00013 0.00772 -0.01667 -0.00896 -1.06343 D25 2.11472 -0.00008 0.00437 -0.02010 -0.01574 2.09898 D26 -0.01995 0.00006 0.00387 -0.00274 0.00114 -0.01881 D27 3.12249 0.00018 0.00437 -0.00084 0.00354 3.12603 D28 -3.13285 -0.00015 0.00038 -0.00627 -0.00590 -3.13874 D29 0.00959 -0.00003 0.00088 -0.00437 -0.00349 0.00610 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.064075 0.001800 NO RMS Displacement 0.028421 0.001200 NO Predicted change in Energy=-5.251534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853598 -0.768207 2.120600 2 1 0 0.104038 -1.209200 2.327598 3 1 0 -1.708395 -1.268258 2.534908 4 6 0 -0.970817 0.328471 1.401617 5 1 0 -1.947790 0.742292 1.215357 6 6 0 0.178049 1.085195 0.781550 7 1 0 1.121485 0.646243 1.083226 8 1 0 0.159588 2.112823 1.135339 9 6 0 0.092521 1.094592 -0.769917 10 1 0 0.833533 1.779092 -1.167999 11 1 0 -0.886517 1.466043 -1.061732 12 6 0 0.307956 -0.282042 -1.347061 13 1 0 -0.390861 -1.033830 -1.027413 14 6 0 1.283667 -0.600895 -2.171207 15 1 0 2.001816 0.123630 -2.509634 16 1 0 1.404390 -1.599866 -2.545232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074425 0.000000 3 H 1.073490 1.825206 0.000000 4 C 1.316578 2.092172 2.092346 0.000000 5 H 2.073241 3.042269 2.416782 1.077227 0.000000 6 C 2.508476 2.767669 3.488793 1.508976 2.196580 7 H 2.641546 2.454858 3.712265 2.140112 3.073619 8 H 3.208991 3.529930 4.108511 2.128998 2.515115 9 C 3.566545 3.860335 4.443897 2.536373 2.868501 10 H 4.488878 4.656313 5.427638 3.458744 3.806717 11 H 3.888470 4.430089 4.592135 2.714640 2.614432 12 C 3.689205 3.795303 4.484191 3.092445 3.564216 13 H 3.192909 3.395848 3.805389 2.844715 3.257094 14 C 4.797447 4.690502 5.616522 4.325678 4.869834 15 H 5.512515 5.364402 6.414859 4.916950 5.464219 16 H 5.249776 5.058459 5.967178 4.993767 5.555614 6 7 8 9 10 6 C 0.000000 7 H 1.083401 0.000000 8 H 1.086980 1.754656 0.000000 9 C 1.553851 2.166546 2.161317 0.000000 10 H 2.170689 2.536588 2.423002 1.084485 0.000000 11 H 2.162414 3.050409 2.517892 1.087036 1.751532 12 C 2.533219 2.725773 3.452492 1.508188 2.134612 13 H 2.843638 3.092674 3.857709 2.197759 3.071064 14 C 3.575481 3.488982 4.422789 2.501424 2.621715 15 H 3.883636 3.735874 4.542744 2.759491 2.430108 16 H 4.447577 4.276768 5.374029 3.483224 3.693238 11 12 13 14 15 11 H 0.000000 12 C 2.136348 0.000000 13 H 2.548769 1.075037 0.000000 14 C 3.195758 1.316395 2.073581 0.000000 15 H 3.498709 2.094112 3.043287 1.074806 0.000000 16 H 4.104732 2.091516 2.418077 1.073504 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264351 -0.975458 0.131244 2 1 0 -2.022765 -1.415633 1.081124 3 1 0 -2.996927 -1.490721 -0.460546 4 6 0 -1.695584 0.137884 -0.281491 5 1 0 -1.963577 0.550268 -1.239895 6 6 0 -0.656186 0.916586 0.486808 7 1 0 -0.506035 0.476031 1.465136 8 1 0 -1.008110 1.935049 0.629668 9 6 0 0.702528 0.963713 -0.265605 10 1 0 1.366387 1.662279 0.231794 11 1 0 0.529679 1.336330 -1.272048 12 6 0 1.349871 -0.396949 -0.330235 13 1 0 0.776637 -1.160593 -0.824154 14 6 0 2.524234 -0.689493 0.187631 15 1 0 3.123461 0.047477 0.690632 16 1 0 2.938178 -1.678191 0.128173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9476295 1.9434015 1.6683420 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 217.7828751647 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002509 0.000736 -0.000013 Ang= 0.30 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=4722941. 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) = -231.692653260 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000032606 0.000222612 0.000024137 2 1 0.000023335 -0.000060807 -0.000051641 3 1 0.000006693 0.000057577 -0.000012509 4 6 -0.000301847 -0.000107932 0.000038733 5 1 -0.000070777 -0.000055232 0.000022636 6 6 0.000113636 0.000117737 -0.000000935 7 1 0.000222175 0.000052392 -0.000066365 8 1 -0.000043267 -0.000173680 -0.000187741 9 6 -0.000174422 0.000080802 0.000028348 10 1 0.000027647 -0.000064580 0.000266458 11 1 -0.000029628 0.000079286 -0.000004625 12 6 0.000290758 -0.000216147 -0.000057733 13 1 0.000081411 -0.000013381 0.000091161 14 6 -0.000212509 0.000084875 -0.000152338 15 1 0.000109977 -0.000037559 0.000119656 16 1 -0.000075787 0.000034035 -0.000057244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301847 RMS 0.000121552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000341014 RMS 0.000108582 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.92D-05 DEPred=-5.25D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 1.4270D+00 3.5073D-01 Trust test= 9.36D-01 RLast= 1.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00348 0.00507 0.00633 0.01702 0.01710 Eigenvalues --- 0.03199 0.03203 0.03216 0.03265 0.04169 Eigenvalues --- 0.04817 0.05424 0.05490 0.09158 0.10248 Eigenvalues --- 0.12584 0.12751 0.15754 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16035 0.21010 0.21995 Eigenvalues --- 0.22018 0.23439 0.30578 0.31334 0.31777 Eigenvalues --- 0.35333 0.35437 0.35622 0.35933 0.36572 Eigenvalues --- 0.36660 0.36671 0.36711 0.36809 0.36823 Eigenvalues --- 0.62933 0.63019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.15067885D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87060 0.08657 0.04283 Iteration 1 RMS(Cart)= 0.00547682 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00004 -0.00001 0.00011 0.00010 2.03047 R2 2.02860 -0.00004 0.00001 -0.00011 -0.00010 2.02850 R3 2.48797 -0.00020 0.00002 -0.00032 -0.00030 2.48767 R4 2.03566 0.00004 0.00001 0.00005 0.00007 2.03573 R5 2.85155 0.00022 -0.00007 0.00072 0.00065 2.85221 R6 2.04733 0.00015 0.00014 0.00017 0.00031 2.04765 R7 2.05410 -0.00022 -0.00003 -0.00053 -0.00057 2.05353 R8 2.93635 -0.00023 -0.00090 0.00061 -0.00029 2.93606 R9 2.04938 -0.00012 0.00002 -0.00033 -0.00031 2.04907 R10 2.05420 0.00006 0.00009 -0.00002 0.00007 2.05427 R11 2.85006 0.00018 -0.00015 0.00075 0.00060 2.85066 R12 2.03153 -0.00002 -0.00003 0.00005 0.00002 2.03155 R13 2.48763 -0.00010 0.00004 -0.00021 -0.00017 2.48746 R14 2.03109 0.00001 0.00002 0.00000 0.00002 2.03110 R15 2.02863 -0.00002 -0.00001 -0.00003 -0.00005 2.02858 A1 2.03105 0.00002 -0.00004 0.00019 0.00014 2.03119 A2 2.12522 0.00004 0.00005 0.00014 0.00019 2.12542 A3 2.12690 -0.00006 -0.00001 -0.00033 -0.00033 2.12657 A4 2.08882 -0.00003 -0.00006 -0.00016 -0.00022 2.08860 A5 2.18259 -0.00011 -0.00049 0.00021 -0.00028 2.18231 A6 2.01175 0.00014 0.00055 -0.00004 0.00051 2.01226 A7 1.92345 0.00011 0.00050 0.00111 0.00161 1.92507 A8 1.90437 -0.00005 -0.00009 -0.00048 -0.00057 1.90381 A9 1.95133 0.00016 0.00053 0.00003 0.00056 1.95189 A10 1.88304 0.00004 0.00027 -0.00054 -0.00027 1.88277 A11 1.90541 -0.00011 -0.00009 -0.00003 -0.00012 1.90530 A12 1.89476 -0.00016 -0.00117 -0.00013 -0.00130 1.89346 A13 1.90998 -0.00027 -0.00115 -0.00046 -0.00161 1.90836 A14 1.89619 -0.00010 0.00005 -0.00021 -0.00016 1.89603 A15 1.94841 0.00034 0.00041 0.00087 0.00128 1.94969 A16 1.87673 0.00009 0.00026 -0.00018 0.00009 1.87682 A17 1.91564 -0.00003 0.00008 -0.00021 -0.00013 1.91551 A18 1.91540 -0.00004 0.00033 0.00015 0.00048 1.91589 A19 2.01715 -0.00001 0.00035 -0.00052 -0.00017 2.01698 A20 2.17310 0.00002 -0.00025 0.00047 0.00022 2.17332 A21 2.09275 -0.00001 -0.00011 0.00012 0.00001 2.09276 A22 2.12833 0.00003 0.00002 0.00014 0.00016 2.12849 A23 2.12572 -0.00004 -0.00001 -0.00019 -0.00020 2.12552 A24 2.02912 0.00001 0.00000 0.00005 0.00005 2.02917 D1 -3.14078 -0.00005 -0.00053 0.00004 -0.00049 -3.14127 D2 0.00877 -0.00008 -0.00054 -0.00219 -0.00272 0.00605 D3 -0.00334 0.00000 -0.00028 0.00086 0.00058 -0.00275 D4 -3.13698 -0.00004 -0.00028 -0.00137 -0.00165 -3.13862 D5 -0.08514 0.00004 -0.00033 0.00291 0.00258 -0.08256 D6 -2.14974 -0.00004 -0.00091 0.00321 0.00230 -2.14744 D7 2.03735 0.00009 0.00027 0.00367 0.00394 2.04129 D8 3.06409 0.00001 -0.00033 0.00077 0.00044 3.06453 D9 0.99950 -0.00008 -0.00091 0.00107 0.00016 0.99965 D10 -1.09660 0.00006 0.00027 0.00153 0.00180 -1.09480 D11 2.97889 -0.00012 -0.00041 -0.00067 -0.00109 2.97780 D12 0.93449 -0.00002 -0.00012 -0.00008 -0.00020 0.93429 D13 -1.18010 -0.00012 -0.00083 -0.00068 -0.00151 -1.18161 D14 -1.17144 0.00005 0.00052 0.00073 0.00125 -1.17019 D15 3.06734 0.00015 0.00081 0.00132 0.00213 3.06948 D16 0.95276 0.00005 0.00010 0.00072 0.00082 0.95358 D17 0.87717 -0.00005 0.00014 -0.00001 0.00013 0.87730 D18 -1.16723 0.00005 0.00043 0.00058 0.00101 -1.16622 D19 3.00137 -0.00005 -0.00028 -0.00002 -0.00030 3.00107 D20 1.03995 0.00005 0.00313 -0.00848 -0.00536 1.03459 D21 -2.08083 -0.00001 0.00339 -0.01265 -0.00926 -2.09009 D22 -3.12231 -0.00008 0.00200 -0.00864 -0.00663 -3.12895 D23 0.04010 -0.00015 0.00227 -0.01281 -0.01054 0.02956 D24 -1.06343 -0.00002 0.00257 -0.00889 -0.00632 -1.06975 D25 2.09898 -0.00008 0.00284 -0.01306 -0.01022 2.08876 D26 -0.01881 0.00018 0.00056 0.00515 0.00571 -0.01311 D27 3.12603 0.00012 0.00034 0.00392 0.00426 3.13029 D28 -3.13874 0.00011 0.00083 0.00082 0.00165 -3.13710 D29 0.00610 0.00005 0.00061 -0.00041 0.00020 0.00630 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.018754 0.001800 NO RMS Displacement 0.005471 0.001200 NO Predicted change in Energy=-4.262606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856405 -0.766031 2.125209 2 1 0 0.100899 -1.206656 2.334784 3 1 0 -1.711915 -1.264499 2.539817 4 6 0 -0.972740 0.327745 1.401965 5 1 0 -1.949616 0.740699 1.213078 6 6 0 0.177633 1.083493 0.782656 7 1 0 1.121458 0.646103 1.085975 8 1 0 0.157922 2.111387 1.134676 9 6 0 0.094747 1.092375 -0.768804 10 1 0 0.836552 1.777339 -1.164149 11 1 0 -0.883698 1.464204 -1.062256 12 6 0 0.312157 -0.283815 -1.347092 13 1 0 -0.383526 -1.037529 -1.025115 14 6 0 1.283308 -0.598998 -2.177866 15 1 0 1.999209 0.127093 -2.517724 16 1 0 1.403080 -1.596827 -2.555156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074478 0.000000 3 H 1.073437 1.825288 0.000000 4 C 1.316420 2.092185 2.091968 0.000000 5 H 2.072999 3.042207 2.416103 1.077263 0.000000 6 C 2.508469 2.767629 3.488706 1.509322 2.197261 7 H 2.643118 2.456376 3.713767 2.141697 3.075158 8 H 3.207733 3.528870 4.106984 2.128666 2.515283 9 C 3.568427 3.862362 4.445880 2.537011 2.868963 10 H 4.489400 4.657032 5.428335 3.458294 3.806384 11 H 3.890324 4.432020 4.594202 2.715115 2.614725 12 C 3.695260 3.801641 4.490731 3.095526 3.566471 13 H 3.197166 3.398852 3.811151 2.846377 3.259484 14 C 4.808609 4.704397 5.627680 4.331719 4.872892 15 H 5.523498 5.378597 6.425549 4.923079 5.467048 16 H 5.263204 5.075374 5.981002 5.000730 5.559153 6 7 8 9 10 6 C 0.000000 7 H 1.083567 0.000000 8 H 1.086680 1.754375 0.000000 9 C 1.553698 2.166448 2.160002 0.000000 10 H 2.169251 2.534546 2.420066 1.084319 0.000000 11 H 2.162190 3.050383 2.516014 1.087072 1.751484 12 C 2.534454 2.727550 3.452529 1.508504 2.134670 13 H 2.842827 3.091326 3.856622 2.197937 3.071058 14 C 3.580221 3.497017 4.425563 2.501774 2.621867 15 H 3.889133 3.745192 4.546184 2.759976 2.430483 16 H 4.452732 4.285776 5.377372 3.483475 3.693352 11 12 13 14 15 11 H 0.000000 12 C 2.137000 0.000000 13 H 2.551512 1.075047 0.000000 14 C 3.193321 1.316305 2.073518 0.000000 15 H 3.495340 2.094127 3.043296 1.074814 0.000000 16 H 4.102196 2.091299 2.417809 1.073479 1.824464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269764 -0.972985 0.132125 2 1 0 -2.030715 -1.411212 1.083606 3 1 0 -3.002902 -1.487716 -0.459339 4 6 0 -1.696700 0.136865 -0.283555 5 1 0 -1.962200 0.546785 -1.243749 6 6 0 -0.657383 0.915932 0.485164 7 1 0 -0.508644 0.478595 1.465333 8 1 0 -1.008300 1.934931 0.624346 9 6 0 0.702546 0.961299 -0.264843 10 1 0 1.364220 1.661142 0.233309 11 1 0 0.531488 1.332597 -1.272118 12 6 0 1.351804 -0.398970 -0.325795 13 1 0 0.777943 -1.165435 -0.814613 14 6 0 2.530022 -0.686798 0.185689 15 1 0 3.129463 0.052633 0.684824 16 1 0 2.946491 -1.674377 0.125695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9726689 1.9370126 1.6643369 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 217.7152439669 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000745 0.000087 -0.000007 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692658586 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000048677 -0.000037127 0.000015475 2 1 -0.000014162 -0.000004907 -0.000004316 3 1 -0.000005745 -0.000004018 0.000011705 4 6 0.000011459 0.000113987 0.000031401 5 1 0.000002902 -0.000018298 -0.000036235 6 6 -0.000057909 -0.000028513 -0.000129604 7 1 0.000006688 -0.000036082 0.000006716 8 1 -0.000028705 0.000019383 -0.000031202 9 6 0.000034035 -0.000053948 0.000168686 10 1 0.000064586 0.000002875 0.000063007 11 1 -0.000013753 -0.000024865 -0.000057913 12 6 -0.000099281 0.000061691 -0.000094259 13 1 0.000059348 -0.000019398 0.000090405 14 6 -0.000014640 0.000039101 -0.000041869 15 1 0.000015048 -0.000010152 0.000012649 16 1 -0.000008548 0.000000272 -0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168686 RMS 0.000051689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000137850 RMS 0.000037346 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.33D-06 DEPred=-4.26D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.4270D+00 6.9208D-02 Trust test= 1.25D+00 RLast= 2.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00346 0.00633 0.01709 0.01940 Eigenvalues --- 0.03197 0.03201 0.03215 0.03302 0.04152 Eigenvalues --- 0.04863 0.05434 0.05577 0.09165 0.10458 Eigenvalues --- 0.12477 0.12840 0.15753 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16113 0.20658 0.21945 Eigenvalues --- 0.22046 0.22697 0.30501 0.31467 0.32726 Eigenvalues --- 0.35399 0.35489 0.35741 0.36206 0.36579 Eigenvalues --- 0.36665 0.36705 0.36738 0.36815 0.36968 Eigenvalues --- 0.62992 0.63782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.82833158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45819 -0.40750 -0.03769 -0.01301 Iteration 1 RMS(Cart)= 0.00748372 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00005 -0.00005 0.00000 2.03047 R2 2.02850 0.00001 -0.00005 0.00005 0.00000 2.02850 R3 2.48767 0.00005 -0.00015 0.00014 0.00000 2.48767 R4 2.03573 0.00000 0.00003 -0.00001 0.00001 2.03574 R5 2.85221 -0.00005 0.00032 -0.00027 0.00006 2.85227 R6 2.04765 0.00002 0.00010 0.00004 0.00014 2.04779 R7 2.05353 0.00001 -0.00025 0.00008 -0.00017 2.05336 R8 2.93606 -0.00014 0.00017 -0.00069 -0.00052 2.93554 R9 2.04907 0.00002 -0.00015 0.00012 -0.00003 2.04903 R10 2.05427 0.00002 0.00000 0.00006 0.00006 2.05433 R11 2.85066 -0.00006 0.00033 -0.00028 0.00004 2.85070 R12 2.03155 0.00000 0.00003 0.00002 0.00005 2.03159 R13 2.48746 0.00001 -0.00010 0.00002 -0.00007 2.48738 R14 2.03110 0.00000 0.00000 -0.00001 -0.00001 2.03110 R15 2.02858 0.00000 -0.00002 0.00001 -0.00001 2.02857 A1 2.03119 -0.00001 0.00008 -0.00007 0.00001 2.03120 A2 2.12542 0.00001 0.00007 0.00005 0.00012 2.12554 A3 2.12657 0.00000 -0.00015 0.00002 -0.00013 2.12644 A4 2.08860 0.00002 -0.00008 0.00021 0.00013 2.08872 A5 2.18231 -0.00003 0.00004 -0.00006 -0.00002 2.18229 A6 2.01226 0.00001 0.00004 -0.00015 -0.00011 2.01215 A7 1.92507 -0.00004 0.00055 -0.00033 0.00022 1.92529 A8 1.90381 -0.00002 -0.00020 -0.00015 -0.00035 1.90346 A9 1.95189 0.00009 0.00005 0.00028 0.00033 1.95222 A10 1.88277 0.00003 -0.00022 0.00038 0.00016 1.88293 A11 1.90530 -0.00001 -0.00003 0.00026 0.00023 1.90552 A12 1.89346 -0.00006 -0.00018 -0.00044 -0.00061 1.89285 A13 1.90836 -0.00008 -0.00032 -0.00026 -0.00059 1.90778 A14 1.89603 -0.00001 -0.00010 0.00013 0.00003 1.89606 A15 1.94969 0.00014 0.00042 0.00058 0.00100 1.95069 A16 1.87682 0.00004 -0.00005 0.00031 0.00026 1.87707 A17 1.91551 -0.00002 -0.00006 0.00007 0.00002 1.91552 A18 1.91589 -0.00008 0.00009 -0.00083 -0.00074 1.91514 A19 2.01698 0.00000 -0.00020 -0.00014 -0.00034 2.01664 A20 2.17332 -0.00002 0.00019 -0.00008 0.00011 2.17343 A21 2.09276 0.00002 0.00005 0.00018 0.00023 2.09299 A22 2.12849 0.00001 0.00007 0.00011 0.00017 2.12866 A23 2.12552 -0.00001 -0.00009 -0.00009 -0.00018 2.12535 A24 2.02917 0.00000 0.00002 -0.00002 0.00000 2.02918 D1 -3.14127 -0.00001 -0.00003 -0.00077 -0.00080 3.14112 D2 0.00605 0.00000 -0.00108 0.00064 -0.00044 0.00561 D3 -0.00275 -0.00001 0.00036 -0.00090 -0.00054 -0.00329 D4 -3.13862 0.00000 -0.00069 0.00051 -0.00017 -3.13880 D5 -0.08256 -0.00001 0.00131 0.00122 0.00253 -0.08004 D6 -2.14744 -0.00001 0.00137 0.00104 0.00241 -2.14503 D7 2.04129 0.00002 0.00169 0.00151 0.00320 2.04448 D8 3.06453 0.00001 0.00030 0.00257 0.00287 3.06740 D9 0.99965 0.00000 0.00036 0.00239 0.00276 1.00241 D10 -1.09480 0.00003 0.00068 0.00286 0.00354 -1.09126 D11 2.97780 -0.00001 0.00008 0.00038 0.00046 2.97826 D12 0.93429 -0.00001 0.00037 0.00009 0.00046 0.93475 D13 -1.18161 0.00001 0.00006 0.00067 0.00073 -1.18088 D14 -1.17019 0.00000 0.00079 0.00033 0.00112 -1.16907 D15 3.06948 0.00000 0.00109 0.00004 0.00112 3.07060 D16 0.95358 0.00001 0.00077 0.00062 0.00140 0.95498 D17 0.87730 0.00000 0.00041 0.00068 0.00109 0.87839 D18 -1.16622 0.00000 0.00070 0.00039 0.00109 -1.16513 D19 3.00107 0.00001 0.00039 0.00097 0.00137 3.00243 D20 1.03459 -0.00003 -0.00357 -0.01070 -0.01427 1.02033 D21 -2.09009 -0.00001 -0.00552 -0.00866 -0.01418 -2.10426 D22 -3.12895 -0.00005 -0.00374 -0.01060 -0.01434 3.13990 D23 0.02956 -0.00003 -0.00568 -0.00856 -0.01424 0.01532 D24 -1.06975 -0.00006 -0.00378 -0.01068 -0.01446 -1.08420 D25 2.08876 -0.00004 -0.00572 -0.00864 -0.01436 2.07439 D26 -0.01311 0.00001 0.00246 -0.00062 0.00184 -0.01127 D27 3.13029 0.00000 0.00189 -0.00095 0.00094 3.13123 D28 -3.13710 0.00003 0.00044 0.00150 0.00194 -3.13516 D29 0.00630 0.00002 -0.00013 0.00117 0.00104 0.00734 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.028357 0.001800 NO RMS Displacement 0.007480 0.001200 NO Predicted change in Energy=-2.005134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859584 -0.764394 2.128386 2 1 0 0.097422 -1.203246 2.342988 3 1 0 -1.716122 -1.262723 2.541032 4 6 0 -0.974570 0.327014 1.401364 5 1 0 -1.951248 0.737825 1.206836 6 6 0 0.177262 1.082630 0.784534 7 1 0 1.120593 0.646145 1.090943 8 1 0 0.155688 2.110769 1.135449 9 6 0 0.098777 1.090862 -0.766882 10 1 0 0.842064 1.775572 -1.159827 11 1 0 -0.878749 1.462849 -1.063301 12 6 0 0.316885 -0.285173 -1.345336 13 1 0 -0.371931 -1.041523 -1.014814 14 6 0 1.280879 -0.597078 -2.185565 15 1 0 1.990871 0.131350 -2.532730 16 1 0 1.400831 -1.594796 -2.563076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074480 0.000000 3 H 1.073436 1.825295 0.000000 4 C 1.316418 2.092252 2.091891 0.000000 5 H 2.073077 3.042310 2.416103 1.077269 0.000000 6 C 2.508483 2.767740 3.488677 1.509354 2.197222 7 H 2.643296 2.456572 3.713959 2.141941 3.075393 8 H 3.206754 3.527640 4.106067 2.128374 2.515801 9 C 3.569736 3.864483 4.446967 2.537090 2.867543 10 H 4.489920 4.658064 5.428804 3.458059 3.805339 11 H 3.892023 4.434386 4.595775 2.715487 2.613318 12 C 3.698713 3.807198 4.493615 3.096286 3.564342 13 H 3.192853 3.394301 3.807862 2.841475 3.255157 14 C 4.818688 4.719725 5.636118 4.336710 4.872063 15 H 5.536557 5.398049 6.436482 4.930438 5.467401 16 H 5.273410 5.091331 5.989790 5.005263 5.557858 6 7 8 9 10 6 C 0.000000 7 H 1.083641 0.000000 8 H 1.086590 1.754465 0.000000 9 C 1.553422 2.166425 2.159239 0.000000 10 H 2.168564 2.533604 2.419042 1.084301 0.000000 11 H 2.161994 3.050432 2.514828 1.087104 1.751659 12 C 2.535098 2.729241 3.452654 1.508527 2.134688 13 H 2.837479 3.083839 3.852137 2.197750 3.070967 14 C 3.586206 3.508105 4.430308 2.501833 2.621862 15 H 3.898506 3.762101 4.554288 2.760236 2.430655 16 H 4.457827 4.295603 5.381513 3.483449 3.693333 11 12 13 14 15 11 H 0.000000 12 C 2.136508 0.000000 13 H 2.555601 1.075071 0.000000 14 C 3.188537 1.316266 2.073638 0.000000 15 H 3.488098 2.094189 3.043442 1.074811 0.000000 16 H 4.098171 2.091158 2.417832 1.073473 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274208 -0.970670 0.132878 2 1 0 -2.040097 -1.404550 1.087575 3 1 0 -3.005986 -1.486818 -0.459031 4 6 0 -1.696869 0.135643 -0.286294 5 1 0 -1.956914 0.540839 -1.249986 6 6 0 -0.659188 0.916593 0.482787 7 1 0 -0.513716 0.482870 1.465131 8 1 0 -1.009819 1.936283 0.616829 9 6 0 0.702782 0.959028 -0.263105 10 1 0 1.362945 1.659911 0.235550 11 1 0 0.535032 1.327702 -1.271933 12 6 0 1.352318 -0.401330 -0.319487 13 1 0 0.773810 -1.171873 -0.796322 14 6 0 2.535715 -0.684435 0.182489 15 1 0 3.139107 0.058783 0.671124 16 1 0 2.952337 -1.672119 0.125463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9971637 1.9320915 1.6608455 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 217.6763973002 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001097 0.000139 0.000033 Ang= 0.13 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=4722941. 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) = -231.692660965 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000009420 -0.000061732 0.000005376 2 1 -0.000010869 0.000016670 0.000013410 3 1 -0.000000756 -0.000015038 0.000016311 4 6 0.000068891 0.000083457 -0.000045750 5 1 0.000006865 -0.000003785 0.000009002 6 6 -0.000070371 -0.000087956 -0.000091167 7 1 -0.000042601 -0.000021874 0.000023921 8 1 0.000017134 0.000073361 0.000029217 9 6 0.000015663 -0.000077109 0.000082184 10 1 0.000018544 0.000021780 -0.000032700 11 1 -0.000015363 0.000024757 -0.000028214 12 6 -0.000027242 0.000078029 0.000080910 13 1 -0.000000297 -0.000003261 -0.000019482 14 6 0.000052585 -0.000028615 -0.000004730 15 1 -0.000025626 0.000005723 -0.000025027 16 1 0.000004022 -0.000004407 -0.000013259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091167 RMS 0.000042011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000078510 RMS 0.000024270 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.38D-06 DEPred=-2.01D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.4270D+00 1.0826D-01 Trust test= 1.19D+00 RLast= 3.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00355 0.00634 0.01709 0.01941 Eigenvalues --- 0.03193 0.03200 0.03212 0.03401 0.04195 Eigenvalues --- 0.04885 0.05433 0.05542 0.09174 0.10462 Eigenvalues --- 0.12651 0.12958 0.15790 0.15995 0.16000 Eigenvalues --- 0.16001 0.16015 0.16149 0.20963 0.22032 Eigenvalues --- 0.22132 0.22754 0.30443 0.31471 0.32988 Eigenvalues --- 0.35405 0.35531 0.35753 0.36434 0.36597 Eigenvalues --- 0.36666 0.36706 0.36760 0.36816 0.37417 Eigenvalues --- 0.63034 0.64267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.29284979D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18325 -0.16075 0.00032 -0.01182 -0.01100 Iteration 1 RMS(Cart)= 0.00298390 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00001 0.00000 -0.00003 -0.00003 2.03044 R2 2.02850 0.00001 0.00000 0.00003 0.00003 2.02853 R3 2.48767 0.00007 -0.00001 0.00010 0.00009 2.48776 R4 2.03574 -0.00001 0.00000 -0.00002 -0.00002 2.03573 R5 2.85227 -0.00007 0.00004 -0.00019 -0.00016 2.85211 R6 2.04779 -0.00002 0.00000 -0.00003 -0.00003 2.04775 R7 2.05336 0.00008 -0.00003 0.00021 0.00018 2.05353 R8 2.93554 -0.00004 0.00010 -0.00036 -0.00026 2.93528 R9 2.04903 0.00004 -0.00002 0.00010 0.00009 2.04912 R10 2.05433 0.00003 0.00000 0.00011 0.00011 2.05444 R11 2.85070 -0.00005 0.00005 -0.00015 -0.00010 2.85060 R12 2.03159 0.00000 0.00001 0.00000 0.00000 2.03160 R13 2.48738 0.00006 -0.00002 0.00009 0.00007 2.48745 R14 2.03110 0.00000 0.00000 -0.00001 -0.00002 2.03108 R15 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 A1 2.03120 -0.00001 0.00001 -0.00007 -0.00006 2.03115 A2 2.12554 -0.00001 0.00001 -0.00007 -0.00005 2.12548 A3 2.12644 0.00002 -0.00003 0.00013 0.00011 2.12655 A4 2.08872 0.00000 0.00003 -0.00003 0.00000 2.08873 A5 2.18229 -0.00001 0.00010 -0.00012 -0.00003 2.18227 A6 2.01215 0.00001 -0.00013 0.00016 0.00003 2.01218 A7 1.92529 -0.00005 -0.00002 -0.00040 -0.00042 1.92487 A8 1.90346 0.00000 -0.00009 0.00022 0.00013 1.90359 A9 1.95222 0.00004 -0.00002 0.00020 0.00018 1.95240 A10 1.88293 0.00000 -0.00003 -0.00002 -0.00005 1.88288 A11 1.90552 0.00002 0.00007 0.00009 0.00015 1.90568 A12 1.89285 -0.00001 0.00010 -0.00009 0.00001 1.89287 A13 1.90778 0.00002 0.00009 0.00004 0.00013 1.90791 A14 1.89606 0.00001 0.00000 0.00006 0.00006 1.89612 A15 1.95069 -0.00001 0.00014 -0.00003 0.00011 1.95080 A16 1.87707 -0.00001 -0.00001 -0.00018 -0.00019 1.87688 A17 1.91552 -0.00001 -0.00005 -0.00007 -0.00012 1.91540 A18 1.91514 0.00001 -0.00018 0.00018 0.00000 1.91514 A19 2.01664 0.00001 -0.00014 0.00011 -0.00004 2.01660 A20 2.17343 0.00000 0.00008 0.00002 0.00010 2.17353 A21 2.09299 -0.00002 0.00006 -0.00011 -0.00005 2.09295 A22 2.12866 -0.00001 0.00003 -0.00005 -0.00002 2.12864 A23 2.12535 0.00001 -0.00003 0.00008 0.00005 2.12540 A24 2.02918 0.00000 0.00000 -0.00003 -0.00003 2.02915 D1 3.14112 0.00002 -0.00005 0.00065 0.00060 -3.14147 D2 0.00561 0.00002 -0.00001 0.00026 0.00026 0.00587 D3 -0.00329 0.00000 -0.00002 -0.00005 -0.00007 -0.00336 D4 -3.13880 -0.00001 0.00002 -0.00043 -0.00041 -3.13921 D5 -0.08004 -0.00001 0.00058 0.00058 0.00116 -0.07887 D6 -2.14503 0.00002 0.00069 0.00071 0.00140 -2.14363 D7 2.04448 0.00000 0.00063 0.00055 0.00118 2.04567 D8 3.06740 -0.00001 0.00062 0.00021 0.00083 3.06824 D9 1.00241 0.00001 0.00073 0.00034 0.00107 1.00348 D10 -1.09126 0.00000 0.00067 0.00018 0.00085 -1.09041 D11 2.97826 0.00002 -0.00024 -0.00040 -0.00064 2.97762 D12 0.93475 0.00002 -0.00028 -0.00025 -0.00053 0.93422 D13 -1.18088 0.00001 -0.00015 -0.00049 -0.00063 -1.18151 D14 -1.16907 -0.00001 -0.00024 -0.00071 -0.00096 -1.17003 D15 3.07060 -0.00001 -0.00028 -0.00056 -0.00084 3.06976 D16 0.95498 -0.00002 -0.00014 -0.00080 -0.00094 0.95403 D17 0.87839 -0.00001 -0.00019 -0.00074 -0.00093 0.87746 D18 -1.16513 -0.00001 -0.00023 -0.00058 -0.00081 -1.16594 D19 3.00243 -0.00001 -0.00009 -0.00082 -0.00091 3.00152 D20 1.02033 -0.00001 -0.00339 -0.00090 -0.00429 1.01604 D21 -2.10426 -0.00002 -0.00346 -0.00207 -0.00552 -2.10978 D22 3.13990 0.00001 -0.00321 -0.00092 -0.00413 3.13577 D23 0.01532 0.00000 -0.00328 -0.00208 -0.00536 0.00995 D24 -1.08420 -0.00001 -0.00336 -0.00108 -0.00443 -1.08864 D25 2.07439 -0.00002 -0.00343 -0.00224 -0.00567 2.06873 D26 -0.01127 -0.00003 0.00031 -0.00023 0.00008 -0.01119 D27 3.13123 0.00001 0.00014 0.00105 0.00119 3.13242 D28 -3.13516 -0.00004 0.00024 -0.00144 -0.00120 -3.13636 D29 0.00734 0.00000 0.00007 -0.00017 -0.00009 0.00724 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011873 0.001800 NO RMS Displacement 0.002982 0.001200 NO Predicted change in Energy=-2.710702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861134 -0.763657 2.129663 2 1 0 0.095704 -1.201861 2.346251 3 1 0 -1.718043 -1.261589 2.542057 4 6 0 -0.975370 0.326931 1.401205 5 1 0 -1.951843 0.737468 1.205121 6 6 0 0.177101 1.082040 0.785153 7 1 0 1.119826 0.645081 1.092689 8 1 0 0.155766 2.110332 1.135925 9 6 0 0.100108 1.090061 -0.766200 10 1 0 0.843509 1.774994 -1.158664 11 1 0 -0.877261 1.461781 -1.063677 12 6 0 0.319230 -0.285855 -1.344418 13 1 0 -0.367111 -1.043343 -1.011351 14 6 0 1.280525 -0.596199 -2.188367 15 1 0 1.987364 0.133615 -2.539013 16 1 0 1.400695 -1.593716 -2.566375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.073452 1.825264 0.000000 4 C 1.316465 2.092251 2.092009 0.000000 5 H 2.073112 3.042305 2.416254 1.077260 0.000000 6 C 2.508433 2.767645 3.488679 1.509271 2.197158 7 H 2.642737 2.455898 3.713429 2.141552 3.075114 8 H 3.206464 3.526914 4.105876 2.128465 2.516259 9 C 3.570193 3.865266 4.447527 2.537059 2.867217 10 H 4.490395 4.658896 5.429339 3.458054 3.804988 11 H 3.892332 4.435004 4.596192 2.715355 2.612815 12 C 3.700106 3.809208 4.495245 3.096763 3.564423 13 H 3.191904 3.393054 3.807802 2.840432 3.255059 14 C 4.822875 4.725822 5.640130 4.338924 4.872641 15 H 5.542163 5.406263 6.441577 4.933608 5.468138 16 H 5.278033 5.098082 5.994407 5.007620 5.558607 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086684 1.754492 0.000000 9 C 1.553283 2.166403 2.159197 0.000000 10 H 2.168573 2.534097 2.418798 1.084346 0.000000 11 H 2.161956 3.050454 2.515156 1.087160 1.751620 12 C 2.535036 2.728935 3.452613 1.508475 2.134589 13 H 2.835638 3.080379 3.850956 2.197682 3.070883 14 C 3.588293 3.511684 4.431852 2.501883 2.621798 15 H 3.902133 3.768751 4.557119 2.760325 2.430616 16 H 4.459774 4.298819 5.383015 3.483506 3.693279 11 12 13 14 15 11 H 0.000000 12 C 2.136501 0.000000 13 H 2.557076 1.075074 0.000000 14 C 3.186887 1.316303 2.073646 0.000000 15 H 3.485214 2.094203 3.043441 1.074803 0.000000 16 H 4.096736 2.091231 2.417881 1.073486 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276068 -0.969716 0.132884 2 1 0 -2.043800 -1.402188 1.088653 3 1 0 -3.007843 -1.485943 -0.458989 4 6 0 -1.697070 0.135435 -0.287214 5 1 0 -1.955654 0.539580 -1.251729 6 6 0 -0.659727 0.916485 0.482058 7 1 0 -0.515485 0.483089 1.464711 8 1 0 -1.010081 1.936461 0.615401 9 6 0 0.702803 0.958033 -0.262572 10 1 0 1.362631 1.659529 0.235762 11 1 0 0.536042 1.325610 -1.272025 12 6 0 1.352509 -0.402274 -0.316810 13 1 0 0.772761 -1.174367 -0.789618 14 6 0 2.538057 -0.683382 0.181295 15 1 0 3.143230 0.061658 0.664909 16 1 0 2.955174 -1.670916 0.125072 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085019 1.9299760 1.6594178 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 217.6610291755 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000331 0.000035 0.000014 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661192 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.000000073 0.000005741 0.000014607 2 1 0.000000617 -0.000004793 -0.000005568 3 1 0.000002199 -0.000006857 -0.000006597 4 6 0.000008614 0.000039565 -0.000000493 5 1 -0.000004688 -0.000014172 -0.000001096 6 6 -0.000015842 -0.000027349 -0.000023998 7 1 0.000000237 0.000002476 0.000006665 8 1 0.000003509 0.000009029 0.000017617 9 6 0.000033038 -0.000029125 0.000034848 10 1 -0.000000019 0.000009797 -0.000012954 11 1 -0.000000260 -0.000003211 -0.000009863 12 6 -0.000045562 0.000036100 -0.000024104 13 1 0.000013096 -0.000011617 0.000008565 14 6 -0.000016581 -0.000002068 -0.000024693 15 1 0.000008287 -0.000000495 0.000009263 16 1 0.000013426 -0.000003020 0.000017801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045562 RMS 0.000016897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000027600 RMS 0.000008112 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.27D-07 DEPred=-2.71D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 1.28D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00355 0.00633 0.01711 0.02134 Eigenvalues --- 0.03200 0.03202 0.03292 0.03767 0.04279 Eigenvalues --- 0.04861 0.05435 0.05522 0.09178 0.10347 Eigenvalues --- 0.12679 0.12965 0.15742 0.15991 0.16000 Eigenvalues --- 0.16001 0.16009 0.16127 0.20805 0.22026 Eigenvalues --- 0.22159 0.22861 0.30571 0.31463 0.32762 Eigenvalues --- 0.35390 0.35485 0.35724 0.36157 0.36581 Eigenvalues --- 0.36666 0.36710 0.36732 0.36818 0.36976 Eigenvalues --- 0.63028 0.63798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.58776224D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79729 0.29969 -0.16979 0.06768 0.00514 Iteration 1 RMS(Cart)= 0.00026627 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48776 0.00001 0.00000 0.00001 0.00001 2.48777 R4 2.03573 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85211 -0.00001 -0.00001 -0.00003 -0.00004 2.85207 R6 2.04775 0.00000 0.00000 0.00000 0.00000 2.04776 R7 2.05353 0.00001 -0.00001 0.00005 0.00004 2.05358 R8 2.93528 0.00000 0.00001 -0.00003 -0.00002 2.93526 R9 2.04912 0.00001 0.00000 0.00002 0.00003 2.04914 R10 2.05444 0.00000 -0.00002 0.00003 0.00001 2.05445 R11 2.85060 -0.00002 -0.00002 -0.00002 -0.00004 2.85056 R12 2.03160 0.00000 0.00000 0.00001 0.00000 2.03160 R13 2.48745 0.00000 -0.00001 0.00002 0.00001 2.48746 R14 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03115 0.00000 0.00000 -0.00002 -0.00001 2.03113 A2 2.12548 0.00000 0.00001 -0.00002 -0.00001 2.12547 A3 2.12655 0.00000 -0.00001 0.00004 0.00003 2.12658 A4 2.08873 0.00000 0.00003 -0.00007 -0.00004 2.08868 A5 2.18227 -0.00002 0.00001 -0.00009 -0.00007 2.18220 A6 2.01218 0.00002 -0.00004 0.00015 0.00011 2.01229 A7 1.92487 0.00000 0.00000 -0.00005 -0.00005 1.92482 A8 1.90359 -0.00001 -0.00004 0.00003 -0.00001 1.90358 A9 1.95240 0.00000 -0.00002 0.00006 0.00004 1.95244 A10 1.88288 0.00000 0.00005 -0.00013 -0.00007 1.88281 A11 1.90568 0.00000 0.00000 0.00001 0.00001 1.90569 A12 1.89287 0.00001 0.00000 0.00007 0.00007 1.89294 A13 1.90791 0.00000 0.00000 0.00006 0.00007 1.90798 A14 1.89612 0.00000 0.00001 0.00001 0.00002 1.89614 A15 1.95080 0.00001 0.00000 0.00002 0.00002 1.95082 A16 1.87688 0.00000 0.00006 -0.00014 -0.00008 1.87681 A17 1.91540 0.00000 0.00002 -0.00001 0.00002 1.91542 A18 1.91514 -0.00001 -0.00009 0.00004 -0.00005 1.91509 A19 2.01660 0.00001 -0.00001 0.00006 0.00006 2.01666 A20 2.17353 0.00000 -0.00003 0.00002 -0.00001 2.17352 A21 2.09295 -0.00001 0.00003 -0.00009 -0.00006 2.09289 A22 2.12864 0.00000 0.00001 -0.00002 -0.00001 2.12863 A23 2.12540 0.00000 -0.00001 0.00002 0.00001 2.12541 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 -3.14147 -0.00001 -0.00018 -0.00007 -0.00025 3.14147 D2 0.00587 0.00000 0.00010 -0.00012 -0.00001 0.00586 D3 -0.00336 0.00000 -0.00008 0.00014 0.00006 -0.00331 D4 -3.13921 0.00001 0.00019 0.00009 0.00029 -3.13892 D5 -0.07887 -0.00001 -0.00019 0.00007 -0.00012 -0.07899 D6 -2.14363 0.00000 -0.00024 0.00024 0.00001 -2.14363 D7 2.04567 -0.00001 -0.00020 0.00010 -0.00011 2.04556 D8 3.06824 0.00000 0.00008 0.00003 0.00011 3.06835 D9 1.00348 0.00001 0.00003 0.00020 0.00023 1.00371 D10 -1.09041 0.00000 0.00007 0.00005 0.00012 -1.09029 D11 2.97762 0.00000 0.00005 0.00001 0.00007 2.97768 D12 0.93422 0.00000 -0.00003 0.00014 0.00011 0.93433 D13 -1.18151 0.00001 0.00008 0.00006 0.00015 -1.18136 D14 -1.17003 0.00000 0.00004 0.00000 0.00004 -1.16999 D15 3.06976 0.00000 -0.00004 0.00012 0.00008 3.06984 D16 0.95403 0.00000 0.00007 0.00005 0.00012 0.95415 D17 0.87746 0.00000 0.00011 -0.00011 0.00000 0.87746 D18 -1.16594 0.00000 0.00003 0.00002 0.00004 -1.16589 D19 3.00152 0.00000 0.00014 -0.00006 0.00008 3.00160 D20 1.01604 -0.00001 -0.00005 -0.00012 -0.00017 1.01586 D21 -2.10978 0.00001 0.00053 -0.00015 0.00038 -2.10941 D22 3.13577 0.00000 -0.00003 -0.00003 -0.00006 3.13571 D23 0.00995 0.00002 0.00055 -0.00006 0.00049 0.01044 D24 -1.08864 -0.00001 0.00000 -0.00018 -0.00017 -1.08881 D25 2.06873 0.00000 0.00058 -0.00021 0.00037 2.06910 D26 -0.01119 0.00000 -0.00026 0.00019 -0.00007 -0.01127 D27 3.13242 -0.00003 -0.00048 -0.00022 -0.00070 3.13172 D28 -3.13636 0.00002 0.00034 0.00015 0.00049 -3.13587 D29 0.00724 -0.00001 0.00012 -0.00026 -0.00013 0.00711 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.517105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7812 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8423 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6752 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0347 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2894 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2867 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0675 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.864 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8811 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1872 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4532 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3153 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6397 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7727 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5375 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7445 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7294 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5428 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.534 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9171 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.962 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7764 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2615 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3363 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1926 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8634 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -4.5192 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.8211 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.2081 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 175.7971 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.4952 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.4757 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 170.6048 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 53.5268 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -67.6955 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.0377 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 175.8843 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 54.6621 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 50.2748 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.8032 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 171.9745 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 58.2145 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -120.8817 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 179.6666 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.5703 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -62.3744 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 118.5294 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6412 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.4743 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7005 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861134 -0.763657 2.129663 2 1 0 0.095704 -1.201861 2.346251 3 1 0 -1.718043 -1.261589 2.542057 4 6 0 -0.975370 0.326931 1.401205 5 1 0 -1.951843 0.737468 1.205121 6 6 0 0.177101 1.082040 0.785153 7 1 0 1.119826 0.645081 1.092689 8 1 0 0.155766 2.110332 1.135925 9 6 0 0.100108 1.090061 -0.766200 10 1 0 0.843509 1.774994 -1.158664 11 1 0 -0.877261 1.461781 -1.063677 12 6 0 0.319230 -0.285855 -1.344418 13 1 0 -0.367111 -1.043343 -1.011351 14 6 0 1.280525 -0.596199 -2.188367 15 1 0 1.987364 0.133615 -2.539013 16 1 0 1.400695 -1.593716 -2.566375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 H 1.073452 1.825264 0.000000 4 C 1.316465 2.092251 2.092009 0.000000 5 H 2.073112 3.042305 2.416254 1.077260 0.000000 6 C 2.508433 2.767645 3.488679 1.509271 2.197158 7 H 2.642737 2.455898 3.713429 2.141552 3.075114 8 H 3.206464 3.526914 4.105876 2.128465 2.516259 9 C 3.570193 3.865266 4.447527 2.537059 2.867217 10 H 4.490395 4.658896 5.429339 3.458054 3.804988 11 H 3.892332 4.435004 4.596192 2.715355 2.612815 12 C 3.700106 3.809208 4.495245 3.096763 3.564423 13 H 3.191904 3.393054 3.807802 2.840432 3.255059 14 C 4.822875 4.725822 5.640130 4.338924 4.872641 15 H 5.542163 5.406263 6.441577 4.933608 5.468138 16 H 5.278033 5.098082 5.994407 5.007620 5.558607 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086684 1.754492 0.000000 9 C 1.553283 2.166403 2.159197 0.000000 10 H 2.168573 2.534097 2.418798 1.084346 0.000000 11 H 2.161956 3.050454 2.515156 1.087160 1.751620 12 C 2.535036 2.728935 3.452613 1.508475 2.134589 13 H 2.835638 3.080379 3.850956 2.197682 3.070883 14 C 3.588293 3.511684 4.431852 2.501883 2.621798 15 H 3.902133 3.768751 4.557119 2.760325 2.430616 16 H 4.459774 4.298819 5.383015 3.483506 3.693279 11 12 13 14 15 11 H 0.000000 12 C 2.136501 0.000000 13 H 2.557076 1.075074 0.000000 14 C 3.186887 1.316303 2.073646 0.000000 15 H 3.485214 2.094203 3.043441 1.074803 0.000000 16 H 4.096736 2.091231 2.417881 1.073486 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276068 -0.969716 0.132884 2 1 0 -2.043800 -1.402188 1.088653 3 1 0 -3.007843 -1.485943 -0.458989 4 6 0 -1.697070 0.135435 -0.287214 5 1 0 -1.955654 0.539580 -1.251729 6 6 0 -0.659727 0.916485 0.482058 7 1 0 -0.515485 0.483089 1.464711 8 1 0 -1.010081 1.936461 0.615401 9 6 0 0.702803 0.958033 -0.262572 10 1 0 1.362631 1.659529 0.235762 11 1 0 0.536042 1.325610 -1.272025 12 6 0 1.352509 -0.402274 -0.316810 13 1 0 0.772761 -1.174367 -0.789618 14 6 0 2.538057 -0.683382 0.181295 15 1 0 3.143230 0.061658 0.664909 16 1 0 2.955174 -1.670916 0.125072 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085019 1.9299760 1.6594178 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50524 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86677 0.87428 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01302 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11575 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34793 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40321 1.43621 Alpha virt. eigenvalues -- 1.44693 1.53740 1.59665 1.63880 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77061 2.01326 2.08153 2.33001 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195637 0.399408 0.395996 0.541986 -0.041054 -0.078881 2 H 0.399408 0.464947 -0.021368 -0.054377 0.002299 -0.001786 3 H 0.395996 -0.021368 0.466343 -0.051582 -0.002097 0.002579 4 C 0.541986 -0.054377 -0.051582 5.288862 0.397755 0.270159 5 H -0.041054 0.002299 -0.002097 0.397755 0.460420 -0.040644 6 C -0.078881 -0.001786 0.002579 0.270159 -0.040644 5.455972 7 H 0.001850 0.002247 0.000054 -0.048846 0.002209 0.388729 8 H 0.001059 0.000055 -0.000063 -0.048689 -0.000654 0.386856 9 C 0.000615 0.000001 -0.000071 -0.091479 0.000038 0.248846 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037518 11 H 0.000181 0.000006 0.000000 -0.001454 0.001979 -0.048719 12 C 0.000109 0.000066 0.000002 -0.000167 0.000154 -0.090457 13 H 0.001674 0.000050 0.000035 0.004261 0.000078 -0.001729 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000543 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001850 0.001059 0.000615 -0.000048 0.000181 0.000109 2 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000066 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 C -0.048846 -0.048689 -0.091479 0.003526 -0.001454 -0.000167 5 H 0.002209 -0.000654 0.000038 -0.000037 0.001979 0.000154 6 C 0.388729 0.386856 0.248846 -0.037518 -0.048719 -0.090457 7 H 0.489406 -0.021913 -0.041342 -0.000744 0.003157 -0.000314 8 H -0.021913 0.503815 -0.044846 -0.002193 -0.000457 0.004086 9 C -0.041342 -0.044846 5.462627 0.393963 0.383749 0.265658 10 H -0.000744 -0.002193 0.393963 0.491675 -0.023276 -0.050611 11 H 0.003157 -0.000457 0.383749 -0.023276 0.514234 -0.048362 12 C -0.000314 0.004086 0.265658 -0.050611 -0.048362 5.290687 13 H 0.000339 0.000020 -0.039537 0.002173 -0.000046 0.394982 14 C 0.000861 -0.000026 -0.080350 0.001975 0.000660 0.544577 15 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054818 16 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051775 13 14 15 16 1 C 0.001674 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004261 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001729 0.000543 0.000012 -0.000070 7 H 0.000339 0.000861 0.000046 -0.000011 8 H 0.000020 -0.000026 -0.000001 0.000001 9 C -0.039537 -0.080350 -0.001840 0.002671 10 H 0.002173 0.001975 0.002396 0.000058 11 H -0.000046 0.000660 0.000083 -0.000066 12 C 0.394982 0.544577 -0.054818 -0.051775 13 H 0.441874 -0.038962 0.002189 -0.001941 14 C -0.038962 5.195721 0.399798 0.396778 15 H 0.002189 0.399798 0.472540 -0.021972 16 H -0.001941 0.396778 -0.021972 0.467845 Mulliken charges: 1 1 C -0.418585 2 H 0.208449 3 H 0.210170 4 C -0.210151 5 H 0.219554 6 C -0.453892 7 H 0.224272 8 H 0.222951 9 C -0.458702 10 H 0.218663 11 H 0.218331 12 C -0.203817 13 H 0.234540 14 C -0.421831 15 H 0.201569 16 H 0.208480 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000034 4 C 0.009403 6 C -0.006670 9 C -0.021709 12 C 0.030723 14 C -0.011781 Electronic spatial extent (au): = 772.0889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2973 Z= -0.0522 Tot= 0.3410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0463 YY= -37.4382 ZZ= -39.2198 XY= 0.8905 XZ= 2.0988 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1448 YY= 1.4632 ZZ= -0.3184 XY= 0.8905 XZ= 2.0988 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7583 YYY= -0.4700 ZZZ= -0.0862 XYY= 0.1310 XXY= -4.9266 XXZ= 1.0474 XZZ= -4.0093 YZZ= 0.8160 YYZ= 0.1316 XYZ= 1.8123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8705 YYYY= -212.8859 ZZZZ= -89.9876 XXXY= 11.2267 XXXZ= 30.2677 YYYX= -2.8071 YYYZ= 1.4232 ZZZX= 2.5725 ZZZY= -2.9711 XXYY= -148.5440 XXZZ= -145.8952 YYZZ= -50.9568 XXYZ= 1.3026 YYXZ= -0.0245 ZZXY= 3.3557 N-N= 2.176610291755D+02 E-N=-9.735388356084D+02 KE= 2.312809999190D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|SI211|10-Mar-2014| 0||# opt hf/3-21g geom=connectivity||reactants-gauche||0,1|C,-0.861134 069,-0.7636565909,2.1296626382|H,0.0957043753,-1.2018608638,2.34625134 07|H,-1.7180433027,-1.2615886654,2.5420572893|C,-0.9753699773,0.326930 7852,1.4012052239|H,-1.9518427487,0.7374675025,1.2051214346|C,0.177100 8473,1.0820397866,0.7851525943|H,1.1198258327,0.6450805031,1.092689088 8|H,0.1557657323,2.1103320691,1.1359251162|C,0.1001075704,1.0900613793 ,-0.7662001725|H,0.843509083,1.77499365,-1.1586642004|H,-0.8772609951, 1.4617810865,-1.0636770151|C,0.3192295685,-0.2858552873,-1.3444176993| H,-0.3671108808,-1.043342736,-1.0113508186|C,1.2805250482,-0.596198613 9,-2.1883670534|H,1.9873637339,0.1336146593,-2.5390132466|H,1.40069472 2,-1.5937163044,-2.5663745202||Version=EM64W-G09RevD.01|State=1-A|HF=- 231.6926612|RMSD=2.358e-009|RMSF=1.690e-005|Dipole=-0.0443724,0.118457 3,0.0446528|Quadrupole=0.8736342,1.054055,-1.9276891,0.1647754,-0.7394 017,-0.7076869|PG=C01 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:33:50 2014.