Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.7479 3.78741 -1.21284 H -3.77075 3.70457 -0.90981 H -2.4584 4.54457 -1.91126 C -1.81784 2.93664 -0.71511 H -0.79499 3.01949 -1.01814 C -2.2345 1.84689 0.2901 H -1.96631 0.88524 -0.09485 H -3.29286 1.88774 0.4421 C -1.51391 2.08243 1.63057 H -1.69668 1.25503 2.28396 H -0.46194 2.17541 1.45849 C -2.04433 3.37497 2.27833 H -1.95846 4.30611 1.75822 C -2.61948 3.33714 3.50485 H -2.70817 2.409 4.02981 H -2.98616 4.23851 3.9498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.4 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 2.4 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -117.6 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.6 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -177.6 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 62.4 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -172.3 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -52.3 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -52.3 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 67.7 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -172.3 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 67.7 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -172.3 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -52.3 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -59.2 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 120.8 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -179.2 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.8 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 60.8 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -119.2 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -2.747903 3.787410 -1.212844 2 1 0 -3.770746 3.704568 -0.909809 3 1 0 -2.458402 4.544574 -1.911265 4 6 0 -1.817838 2.936644 -0.715107 5 1 0 -0.794995 3.019486 -1.018142 6 6 0 -2.234503 1.846894 0.290097 7 1 0 -1.966313 0.885236 -0.094855 8 1 0 -3.292864 1.887738 0.442100 9 6 0 -1.513914 2.082429 1.630573 10 1 0 -1.696683 1.255034 2.283958 11 1 0 -0.461944 2.175409 1.458490 12 6 0 -2.044327 3.374974 2.278331 13 1 0 -1.958455 4.306105 1.758215 14 6 0 -2.619478 3.337144 3.504845 15 1 0 -2.708167 2.409003 4.029812 16 1 0 -2.986158 4.238509 3.949802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.206773 3.445107 4.114881 2.148263 2.603741 8 H 2.577707 2.314498 3.646015 2.148263 3.106849 9 C 3.537613 3.765390 4.415747 2.514809 2.900105 10 H 4.443604 4.527925 5.385275 3.440477 3.851000 11 H 3.867840 4.346878 4.577558 2.672537 2.637631 12 C 3.585167 3.640521 4.369455 3.033826 3.543153 13 H 3.117606 3.280945 3.711051 2.830639 3.273712 14 C 4.740867 4.577072 5.551403 4.314050 4.887439 15 H 5.420980 5.216073 6.318183 4.856475 5.432748 16 H 5.187790 4.951413 5.892733 4.982088 5.564861 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.422437 2.518045 1.070000 0.000000 11 H 2.148263 2.518045 3.021575 1.070000 1.747303 12 C 2.514810 3.440478 2.672538 1.540000 2.148263 13 H 2.877376 3.890537 3.059625 2.271265 3.107083 14 C 3.564219 4.404125 3.454654 2.511867 2.584046 15 H 3.811271 4.459270 3.672229 2.699859 2.324382 16 H 4.436017 5.351987 4.233694 3.492135 3.652246 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.620925 1.070000 0.000000 14 C 3.192515 1.355200 2.103938 0.000000 15 H 3.422248 2.107479 3.053066 1.070000 0.000000 16 H 4.103008 2.103938 2.421527 1.070000 1.852234 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 2.212735 -0.996506 0.161764 2 1 0 1.910326 -1.363249 1.120382 3 1 0 2.933987 -1.538754 -0.413270 4 6 0 1.685389 0.152411 -0.326562 5 1 0 1.987798 0.519154 -1.285180 6 6 0 0.647325 0.932842 0.501057 7 1 0 1.000702 1.928776 0.668810 8 1 0 0.499910 0.443605 1.441171 9 6 0 -0.687168 0.984008 -0.265827 10 1 0 -1.365963 1.636361 0.242672 11 1 0 -0.515411 1.349951 -1.256526 12 6 0 -1.291904 -0.430412 -0.338703 13 1 0 -0.742719 -1.221707 -0.804694 14 6 0 -2.517250 -0.676332 0.185337 15 1 0 -3.071179 0.110918 0.652563 16 1 0 -2.932218 -1.661127 0.131682 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7481687 1.9918737 1.6995173 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 217.4777931647 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= 1.05D-02 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723056. 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) = -231.684364338 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17899 -11.17328 -11.16575 -11.16555 -11.16185 Alpha occ. eigenvalues -- -11.15680 -1.09521 -1.03724 -0.97078 -0.85807 Alpha occ. eigenvalues -- -0.76835 -0.75257 -0.65083 -0.63548 -0.59493 Alpha occ. eigenvalues -- -0.59244 -0.54855 -0.52700 -0.50889 -0.47426 Alpha occ. eigenvalues -- -0.46556 -0.35938 -0.34599 Alpha virt. eigenvalues -- 0.17691 0.18961 0.29560 0.29870 0.30498 Alpha virt. eigenvalues -- 0.31281 0.32982 0.36115 0.37050 0.37537 Alpha virt. eigenvalues -- 0.38228 0.38903 0.43534 0.49405 0.50669 Alpha virt. eigenvalues -- 0.57782 0.58433 0.87667 0.88406 0.94813 Alpha virt. eigenvalues -- 0.95877 0.97274 1.01540 1.02050 1.03004 Alpha virt. eigenvalues -- 1.08510 1.09656 1.09877 1.10078 1.13775 Alpha virt. eigenvalues -- 1.16801 1.19294 1.30130 1.32471 1.35525 Alpha virt. eigenvalues -- 1.35995 1.38947 1.39395 1.40407 1.44632 Alpha virt. eigenvalues -- 1.45614 1.52184 1.58542 1.64175 1.65486 Alpha virt. eigenvalues -- 1.75347 1.78423 2.00542 2.08062 2.32223 Alpha virt. eigenvalues -- 2.48077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214658 0.399206 0.393258 0.531912 -0.038438 -0.085412 2 H 0.399206 0.457529 -0.018778 -0.052482 0.001929 -0.001975 3 H 0.393258 -0.018778 0.466377 -0.052032 -0.001219 0.002709 4 C 0.531912 -0.052482 -0.052032 5.303166 0.396960 0.282222 5 H -0.038438 0.001929 -0.001219 0.396960 0.445722 -0.031637 6 C -0.085412 -0.001975 0.002709 0.282222 -0.031637 5.458217 7 H 0.001219 0.000083 -0.000061 -0.045216 -0.000238 0.385803 8 H 0.001129 0.002145 0.000096 -0.046164 0.001688 0.390809 9 C 0.001306 0.000028 -0.000084 -0.097660 -0.000168 0.235097 10 H -0.000064 -0.000001 0.000001 0.003865 -0.000029 -0.039981 11 H 0.000185 0.000006 0.000001 -0.002191 0.001591 -0.048294 12 C -0.000053 0.000128 0.000005 -0.001966 0.000171 -0.097116 13 H 0.001963 0.000035 0.000045 0.004343 0.000060 -0.001305 14 C 0.000072 0.000007 0.000000 0.000217 0.000000 0.001123 15 H -0.000001 0.000000 0.000000 -0.000003 0.000000 0.000030 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C 0.001219 0.001129 0.001306 -0.000064 0.000185 -0.000053 2 H 0.000083 0.002145 0.000028 -0.000001 0.000006 0.000128 3 H -0.000061 0.000096 -0.000084 0.000001 0.000001 0.000005 4 C -0.045216 -0.046164 -0.097660 0.003865 -0.002191 -0.001966 5 H -0.000238 0.001688 -0.000168 -0.000029 0.001591 0.000171 6 C 0.385803 0.390809 0.235097 -0.039981 -0.048294 -0.097116 7 H 0.498684 -0.021232 -0.045291 -0.002064 -0.000390 0.004308 8 H -0.021232 0.481198 -0.043307 -0.000600 0.003303 -0.000495 9 C -0.045291 -0.043307 5.464411 0.394529 0.384087 0.279364 10 H -0.002064 -0.000600 0.394529 0.484733 -0.021958 -0.046162 11 H -0.000390 0.003303 0.384087 -0.021958 0.507148 -0.046714 12 C 0.004308 -0.000495 0.279364 -0.046162 -0.046714 5.302042 13 H 0.000017 0.000332 -0.031532 0.001683 0.000154 0.393518 14 C -0.000039 0.001082 -0.084142 0.001105 0.000908 0.533746 15 H -0.000002 0.000058 -0.001813 0.002234 0.000103 -0.053245 16 H 0.000001 -0.000013 0.002698 0.000088 -0.000064 -0.051942 13 14 15 16 1 C 0.001963 0.000072 -0.000001 0.000000 2 H 0.000035 0.000007 0.000000 0.000000 3 H 0.000045 0.000000 0.000000 0.000000 4 C 0.004343 0.000217 -0.000003 0.000001 5 H 0.000060 0.000000 0.000000 0.000000 6 C -0.001305 0.001123 0.000030 -0.000078 7 H 0.000017 -0.000039 -0.000002 0.000001 8 H 0.000332 0.001082 0.000058 -0.000013 9 C -0.031532 -0.084142 -0.001813 0.002698 10 H 0.001683 0.001105 0.002234 0.000088 11 H 0.000154 0.000908 0.000103 -0.000064 12 C 0.393518 0.533746 -0.053245 -0.051942 13 H 0.429779 -0.037602 0.001890 -0.001152 14 C -0.037602 5.216055 0.399192 0.394287 15 H 0.001890 0.399192 0.466321 -0.019227 16 H -0.001152 0.394287 -0.019227 0.466949 Mulliken charges: 1 1 C -0.420939 2 H 0.212137 3 H 0.209683 4 C -0.224972 5 H 0.223608 6 C -0.450213 7 H 0.224417 8 H 0.229971 9 C -0.457525 10 H 0.222621 11 H 0.222127 12 C -0.215588 13 H 0.237771 14 C -0.426012 15 H 0.204462 16 H 0.208453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000881 4 C -0.001365 6 C 0.004175 9 C -0.012777 12 C 0.022183 14 C -0.013097 Electronic spatial extent (au): = 758.6382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1825 Y= 0.3202 Z= -0.0772 Tot= 0.3765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5112 YY= -37.3738 ZZ= -39.0842 XY= -0.8892 XZ= -2.3316 YZ= -0.0751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5215 YY= 1.6160 ZZ= -0.0945 XY= -0.8892 XZ= -2.3316 YZ= -0.0751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3525 YYY= -0.3536 ZZZ= -0.1586 XYY= -0.4709 XXY= -3.8560 XXZ= 0.3966 XZZ= 4.3830 YZZ= 0.9616 YYZ= 0.0140 XYZ= -1.9443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.6307 YYYY= -217.3419 ZZZZ= -91.7722 XXXY= -10.8178 XXXZ= -30.9199 YYYX= 3.0632 YYYZ= 2.0998 ZZZX= -3.1657 ZZZY= -3.0646 XXYY= -145.7821 XXZZ= -141.9612 YYZZ= -51.8322 XXYZ= 1.8754 YYXZ= -0.1778 ZZXY= -3.1742 N-N= 2.174777931647D+02 E-N=-9.730684130496D+02 KE= 2.311196237722D+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 0.042529575 -0.028896989 0.014803777 2 1 -0.002597279 0.002949731 -0.002226235 3 1 -0.004415651 0.003586876 -0.001607602 4 6 -0.054954508 0.017166758 -0.009186974 5 1 0.003871739 -0.002875115 0.001607454 6 6 0.022024345 0.019166033 -0.010924077 7 1 0.001697483 -0.010837805 -0.004477209 8 1 -0.008395224 -0.000985651 0.000098711 9 6 -0.016318436 0.025082813 -0.000754224 10 1 0.000448665 -0.006057871 0.007824015 11 1 0.011423065 -0.001322187 -0.001242266 12 6 -0.013723572 -0.023089055 0.049734554 13 1 0.001847037 -0.001138440 -0.004371205 14 6 0.021238606 0.007656775 -0.048911086 15 1 -0.002054598 0.000488365 0.004648440 16 1 -0.002621248 -0.000894238 0.004983927 ------------------------------------------------------------------- Cartesian Forces: Max 0.054954508 RMS 0.017579633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042780623 RMS 0.009140600 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.48599187D-02 EMin= 2.36824040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05649357 RMS(Int)= 0.00120179 Iteration 2 RMS(Cart)= 0.00199695 RMS(Int)= 0.00014175 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00014174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00162 0.00000 0.00419 0.00419 2.02620 R2 2.02201 0.00239 0.00000 0.00618 0.00618 2.02819 R3 2.56096 -0.04244 0.00000 -0.07659 -0.07659 2.48437 R4 2.02201 0.00302 0.00000 0.00781 0.00781 2.02982 R5 2.91018 -0.01213 0.00000 -0.04044 -0.04044 2.86974 R6 2.02201 0.01178 0.00000 0.03042 0.03042 2.05242 R7 2.02201 0.00828 0.00000 0.02139 0.02139 2.04339 R8 2.91018 0.01059 0.00000 0.03530 0.03530 2.94548 R9 2.02201 0.00939 0.00000 0.02424 0.02424 2.04625 R10 2.02201 0.01132 0.00000 0.02923 0.02923 2.05123 R11 2.91018 -0.01330 0.00000 -0.04434 -0.04434 2.86584 R12 2.02201 0.00128 0.00000 0.00331 0.00331 2.02532 R13 2.56096 -0.04278 0.00000 -0.07720 -0.07720 2.48376 R14 2.02201 0.00203 0.00000 0.00524 0.00524 2.02724 R15 2.02201 0.00222 0.00000 0.00573 0.00573 2.02773 A1 2.09241 -0.00647 0.00000 -0.03702 -0.03702 2.05539 A2 2.09836 0.00203 0.00000 0.01162 0.01162 2.10997 A3 2.09241 0.00444 0.00000 0.02540 0.02540 2.11782 A4 2.09836 -0.00410 0.00000 -0.01141 -0.01142 2.08693 A5 2.09241 0.01646 0.00000 0.07007 0.07005 2.16247 A6 2.09241 -0.01236 0.00000 -0.05866 -0.05867 2.03374 A7 1.91063 -0.00314 0.00000 -0.01262 -0.01278 1.89786 A8 1.91063 -0.00304 0.00000 -0.00914 -0.00951 1.90113 A9 1.91063 0.01004 0.00000 0.04861 0.04844 1.95907 A10 1.91063 0.00041 0.00000 -0.01751 -0.01771 1.89292 A11 1.91063 -0.00236 0.00000 -0.00751 -0.00752 1.90312 A12 1.91063 -0.00191 0.00000 -0.00182 -0.00199 1.90865 A13 1.91063 -0.00010 0.00000 0.00783 0.00801 1.91864 A14 1.91063 -0.00295 0.00000 -0.00858 -0.00888 1.90175 A15 1.91063 0.00910 0.00000 0.04524 0.04502 1.95565 A16 1.91063 -0.00013 0.00000 -0.02209 -0.02222 1.88841 A17 1.91063 -0.00460 0.00000 -0.02543 -0.02578 1.88485 A18 1.91063 -0.00132 0.00000 0.00303 0.00275 1.91338 A19 2.09241 -0.01128 0.00000 -0.05497 -0.05503 2.03738 A20 2.09836 0.01307 0.00000 0.05567 0.05560 2.15396 A21 2.09241 -0.00179 0.00000 -0.00070 -0.00077 2.09165 A22 2.09836 0.00278 0.00000 0.01589 0.01589 2.11424 A23 2.09241 0.00391 0.00000 0.02235 0.02235 2.11476 A24 2.09241 -0.00669 0.00000 -0.03824 -0.03824 2.05417 D1 3.14159 -0.00010 0.00000 -0.00074 -0.00067 3.14092 D2 0.00000 -0.00037 0.00000 -0.01057 -0.01065 -0.01065 D3 0.00000 -0.00012 0.00000 -0.00109 -0.00102 -0.00102 D4 3.14159 -0.00038 0.00000 -0.01092 -0.01100 3.13060 D5 2.13628 -0.00139 0.00000 -0.00992 -0.00987 2.12641 D6 0.04189 0.00189 0.00000 0.02486 0.02474 0.06663 D7 -2.05251 -0.00006 0.00000 0.00292 0.00285 -2.04966 D8 -1.00531 -0.00165 0.00000 -0.01971 -0.01957 -1.02488 D9 -3.09970 0.00163 0.00000 0.01506 0.01504 -3.08466 D10 1.08909 -0.00032 0.00000 -0.00688 -0.00685 1.08223 D11 -3.00720 0.00084 0.00000 0.01668 0.01687 -2.99033 D12 -0.91281 -0.00118 0.00000 -0.01083 -0.01081 -0.92362 D13 1.18159 0.00097 0.00000 0.01533 0.01526 1.19685 D14 -0.91281 0.00170 0.00000 0.02638 0.02654 -0.88626 D15 1.18159 -0.00033 0.00000 -0.00113 -0.00113 1.18045 D16 -3.00720 0.00183 0.00000 0.02503 0.02493 -2.98227 D17 1.18159 -0.00041 0.00000 -0.00078 -0.00071 1.18088 D18 -3.00720 -0.00244 0.00000 -0.02829 -0.02839 -3.03559 D19 -0.91281 -0.00028 0.00000 -0.00213 -0.00232 -0.91512 D20 -1.03323 0.00069 0.00000 0.00611 0.00570 -1.02754 D21 2.10836 0.00010 0.00000 -0.01541 -0.01556 2.09279 D22 -3.12763 -0.00194 0.00000 -0.01561 -0.01550 3.14005 D23 0.01396 -0.00252 0.00000 -0.03713 -0.03677 -0.02280 D24 1.06116 0.00184 0.00000 0.02516 0.02507 1.08623 D25 -2.08043 0.00126 0.00000 0.00364 0.00381 -2.07662 D26 0.00000 0.00047 0.00000 0.01514 0.01533 0.01533 D27 3.14159 0.00061 0.00000 0.01850 0.01868 -3.12291 D28 -3.14159 -0.00011 0.00000 -0.00638 -0.00656 3.13503 D29 0.00000 0.00003 0.00000 -0.00302 -0.00321 -0.00321 Item Value Threshold Converged? Maximum Force 0.042781 0.000450 NO RMS Force 0.009141 0.000300 NO Maximum Displacement 0.201523 0.001800 NO RMS Displacement 0.055817 0.001200 NO Predicted change in Energy=-7.820543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738192 3.771563 -1.281613 2 1 0 -3.776292 3.730431 -1.016450 3 1 0 -2.433696 4.511992 -1.996426 4 6 0 -1.871290 2.940920 -0.746005 5 1 0 -0.836398 3.000497 -1.027445 6 6 0 -2.235331 1.881682 0.279486 7 1 0 -1.950591 0.908010 -0.108447 8 1 0 -3.306315 1.891030 0.428332 9 6 0 -1.521798 2.113198 1.645779 10 1 0 -1.683965 1.262429 2.295709 11 1 0 -0.454362 2.210172 1.474276 12 6 0 -2.038189 3.349997 2.355396 13 1 0 -1.944440 4.280575 1.832052 14 6 0 -2.601199 3.321172 3.542704 15 1 0 -2.711143 2.400524 4.082293 16 1 0 -2.969491 4.216965 4.004562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072220 0.000000 3 H 1.073271 1.836778 0.000000 4 C 1.314672 2.079784 2.085214 0.000000 5 H 2.067841 3.029175 2.403102 1.074132 0.000000 6 C 2.502309 2.733475 3.483914 1.518599 2.217393 7 H 3.193207 3.481912 4.097138 2.132016 2.542535 8 H 2.604435 2.385723 3.675644 2.130876 3.074198 9 C 3.577626 3.845211 4.455493 2.554975 2.898827 10 H 4.494928 4.630255 5.435455 3.479145 3.844815 11 H 3.904964 4.421552 4.611063 2.733372 2.651259 12 C 3.727675 3.812490 4.521616 3.132712 3.606947 13 H 3.253313 3.431079 3.866544 2.906269 3.323113 14 C 4.847232 4.725910 5.668162 4.366964 4.909543 15 H 5.536422 5.375907 6.440970 4.930501 5.475770 16 H 5.309946 5.108640 6.032078 5.040061 5.599194 6 7 8 9 10 6 C 0.000000 7 H 1.086097 0.000000 8 H 1.081318 1.758535 0.000000 9 C 1.558680 2.171094 2.171643 0.000000 10 H 2.180053 2.444723 2.552303 1.082828 0.000000 11 H 2.169627 2.537585 3.054420 1.085466 1.756387 12 C 2.550337 3.470086 2.729524 1.516538 2.118248 13 H 2.872241 3.890985 3.087889 2.216043 3.064642 14 C 3.585328 4.424652 3.498829 2.494520 2.575798 15 H 3.867419 4.513129 3.737009 2.726481 2.354195 16 H 4.457435 5.376260 4.279350 3.476421 3.647195 11 12 13 14 15 11 H 0.000000 12 C 2.141046 0.000000 13 H 2.575831 1.071753 0.000000 14 C 3.181450 1.314348 2.068360 0.000000 15 H 3.454135 2.082436 3.030843 1.072771 0.000000 16 H 4.093340 2.082955 2.403034 1.073031 1.836367 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 2.289945 -0.960140 0.137791 2 1 0 2.036061 -1.375675 1.093055 3 1 0 3.025965 -1.473402 -0.451061 4 6 0 1.715804 0.141137 -0.293385 5 1 0 1.986626 0.539225 -1.253563 6 6 0 0.659114 0.905840 0.484292 7 1 0 1.010027 1.921195 0.644040 8 1 0 0.523595 0.434854 1.448166 9 6 0 -0.706952 0.951898 -0.264858 10 1 0 -1.383625 1.627961 0.242654 11 1 0 -0.545108 1.326116 -1.270842 12 6 0 -1.367537 -0.411714 -0.328698 13 1 0 -0.813810 -1.193667 -0.808895 14 6 0 -2.548263 -0.668863 0.188284 15 1 0 -3.117689 0.096618 0.678826 16 1 0 -2.974711 -1.652181 0.137067 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0851139 1.9061660 1.6488569 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 217.3124076886 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001875 -0.002553 -0.002016 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722900. 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) = -231.692074523 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.001800195 0.000408154 -0.000405501 2 1 -0.001950605 0.002171809 -0.001247984 3 1 -0.002179914 0.000389419 -0.000457052 4 6 -0.001523562 -0.003016661 0.005585650 5 1 0.002282568 -0.001267268 0.000583035 6 6 0.004405890 0.004553185 -0.002052759 7 1 -0.000133733 -0.000667151 0.001284164 8 1 -0.001268041 -0.001966104 0.001380154 9 6 -0.003265570 0.005598929 -0.000479219 10 1 0.001066770 -0.002758079 -0.001872094 11 1 0.000762456 -0.000882547 -0.000355899 12 6 0.001089068 -0.004823307 -0.003647730 13 1 0.000919794 0.001271903 -0.002401595 14 6 -0.000224794 0.001830263 -0.000769096 15 1 -0.001359897 0.000241083 0.002684187 16 1 -0.000420626 -0.001083628 0.002171740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005598929 RMS 0.002252432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004839153 RMS 0.001848089 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.71D-03 DEPred=-7.82D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8733D-01 Trust test= 9.86D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.04025 Eigenvalues --- 0.04047 0.05283 0.05321 0.09126 0.09229 Eigenvalues --- 0.12703 0.12766 0.14664 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20698 0.21995 Eigenvalues --- 0.22000 0.22983 0.27730 0.28519 0.29325 Eigenvalues --- 0.36684 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37540 Eigenvalues --- 0.53929 0.60867 RFO step: Lambda=-1.23103334D-03 EMin= 2.36801515D-03 Quartic linear search produced a step of 0.02008. Iteration 1 RMS(Cart)= 0.03414601 RMS(Int)= 0.00046180 Iteration 2 RMS(Cart)= 0.00058843 RMS(Int)= 0.00004997 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02620 0.00150 0.00008 0.00434 0.00442 2.03062 R2 2.02819 -0.00005 0.00012 0.00025 0.00037 2.02856 R3 2.48437 0.00427 -0.00154 0.00342 0.00188 2.48625 R4 2.02982 0.00198 0.00016 0.00586 0.00602 2.03584 R5 2.86974 -0.00403 -0.00081 -0.01677 -0.01758 2.85215 R6 2.05242 0.00010 0.00061 0.00211 0.00272 2.05515 R7 2.04339 0.00143 0.00043 0.00519 0.00562 2.04901 R8 2.94548 -0.00484 0.00071 -0.01513 -0.01442 2.93106 R9 2.04625 0.00088 0.00049 0.00387 0.00436 2.05060 R10 2.05123 0.00073 0.00059 0.00374 0.00433 2.05556 R11 2.86584 -0.00301 -0.00089 -0.01336 -0.01425 2.85159 R12 2.02532 0.00236 0.00007 0.00664 0.00670 2.03202 R13 2.48376 0.00453 -0.00155 0.00386 0.00231 2.48607 R14 2.02724 0.00128 0.00011 0.00382 0.00392 2.03116 R15 2.02773 0.00017 0.00011 0.00082 0.00094 2.02867 A1 2.05539 -0.00339 -0.00074 -0.02356 -0.02431 2.03108 A2 2.10997 0.00228 0.00023 0.01507 0.01530 2.12527 A3 2.11782 0.00111 0.00051 0.00849 0.00899 2.12680 A4 2.08693 0.00027 -0.00023 0.00374 0.00350 2.09043 A5 2.16247 0.00311 0.00141 0.01847 0.01986 2.18232 A6 2.03374 -0.00338 -0.00118 -0.02212 -0.02331 2.01043 A7 1.89786 0.00163 -0.00026 0.00973 0.00939 1.90725 A8 1.90113 0.00222 -0.00019 0.02127 0.02105 1.92218 A9 1.95907 -0.00278 0.00097 -0.00881 -0.00782 1.95125 A10 1.89292 -0.00074 -0.00036 -0.00789 -0.00842 1.88449 A11 1.90312 -0.00021 -0.00015 -0.01091 -0.01107 1.89205 A12 1.90865 -0.00005 -0.00004 -0.00341 -0.00345 1.90519 A13 1.91864 -0.00123 0.00016 -0.01078 -0.01065 1.90799 A14 1.90175 0.00049 -0.00018 -0.00758 -0.00782 1.89394 A15 1.95565 -0.00257 0.00090 -0.00752 -0.00661 1.94904 A16 1.88841 -0.00076 -0.00045 -0.00961 -0.01028 1.87813 A17 1.88485 0.00337 -0.00052 0.03271 0.03218 1.91703 A18 1.91338 0.00076 0.00006 0.00285 0.00282 1.91620 A19 2.03738 -0.00331 -0.00110 -0.02124 -0.02237 2.01501 A20 2.15396 0.00332 0.00112 0.01864 0.01973 2.17369 A21 2.09165 -0.00001 -0.00002 0.00283 0.00280 2.09445 A22 2.11424 0.00205 0.00032 0.01392 0.01422 2.12846 A23 2.11476 0.00143 0.00045 0.01036 0.01079 2.12556 A24 2.05417 -0.00349 -0.00077 -0.02425 -0.02503 2.02914 D1 3.14092 0.00007 -0.00001 -0.00097 -0.00103 3.13989 D2 -0.01065 0.00022 -0.00021 0.01094 0.01077 0.00012 D3 -0.00102 0.00031 -0.00002 0.00779 0.00772 0.00670 D4 3.13060 0.00046 -0.00022 0.01970 0.01952 -3.13307 D5 2.12641 0.00073 -0.00020 0.01916 0.01907 2.14548 D6 0.06663 -0.00056 0.00050 0.01103 0.01150 0.07813 D7 -2.04966 -0.00022 0.00006 0.00645 0.00652 -2.04314 D8 -1.02488 0.00089 -0.00039 0.03087 0.03051 -0.99436 D9 -3.08466 -0.00040 0.00030 0.02274 0.02295 -3.06171 D10 1.08223 -0.00005 -0.00014 0.01815 0.01797 1.10020 D11 -2.99033 0.00122 0.00034 -0.00332 -0.00305 -2.99338 D12 -0.92362 -0.00014 -0.00022 -0.02585 -0.02607 -0.94968 D13 1.19685 -0.00052 0.00031 -0.03236 -0.03205 1.16480 D14 -0.88626 0.00133 0.00053 -0.00415 -0.00366 -0.88993 D15 1.18045 -0.00003 -0.00002 -0.02668 -0.02668 1.15377 D16 -2.98227 -0.00041 0.00050 -0.03319 -0.03267 -3.01494 D17 1.18088 0.00027 -0.00001 -0.02208 -0.02212 1.15876 D18 -3.03559 -0.00109 -0.00057 -0.04461 -0.04514 -3.08073 D19 -0.91512 -0.00147 -0.00005 -0.05112 -0.05112 -0.96625 D20 -1.02754 -0.00020 0.00011 0.00186 0.00202 -1.02552 D21 2.09279 -0.00001 -0.00031 0.01426 0.01393 2.10673 D22 3.14005 0.00069 -0.00031 -0.00193 -0.00217 3.13788 D23 -0.02280 0.00087 -0.00074 0.01047 0.00975 -0.01306 D24 1.08623 -0.00075 0.00050 -0.01074 -0.01026 1.07598 D25 -2.07662 -0.00056 0.00008 0.00166 0.00166 -2.07496 D26 0.01533 -0.00010 0.00031 -0.00697 -0.00671 0.00862 D27 -3.12291 -0.00042 0.00038 -0.01851 -0.01817 -3.14108 D28 3.13503 0.00005 -0.00013 0.00553 0.00544 3.14047 D29 -0.00321 -0.00027 -0.00006 -0.00600 -0.00603 -0.00924 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.108674 0.001800 NO RMS Displacement 0.034241 0.001200 NO Predicted change in Energy=-6.316568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743747 3.788829 -1.252240 2 1 0 -3.788949 3.760075 -1.004440 3 1 0 -2.442717 4.534063 -1.963815 4 6 0 -1.882078 2.949721 -0.718947 5 1 0 -0.841389 3.006283 -0.991677 6 6 0 -2.227219 1.869999 0.277573 7 1 0 -1.911495 0.905782 -0.114014 8 1 0 -3.299866 1.833522 0.431788 9 6 0 -1.524372 2.098741 1.641185 10 1 0 -1.676394 1.230144 2.273594 11 1 0 -0.455087 2.195643 1.466680 12 6 0 -2.042860 3.334399 2.335009 13 1 0 -1.933445 4.252708 1.786369 14 6 0 -2.607575 3.341256 3.523194 15 1 0 -2.733770 2.441962 4.098206 16 1 0 -2.961726 4.248031 3.975736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074560 0.000000 3 H 1.073467 1.825321 0.000000 4 C 1.315667 2.091492 2.091448 0.000000 5 H 2.073461 3.042446 2.417316 1.077318 0.000000 6 C 2.507795 2.766757 3.488193 1.509295 2.196056 7 H 3.209387 3.530536 4.107114 2.131783 2.515458 8 H 2.639781 2.452256 3.710329 2.140143 3.073391 9 C 3.565836 3.858455 4.446367 2.534234 2.867414 10 H 4.485267 4.648543 5.427594 3.457536 3.809712 11 H 3.894707 4.434921 4.602954 2.716966 2.617229 12 C 3.683220 3.792354 4.480956 3.082284 3.552188 13 H 3.178823 3.387358 3.795049 2.824361 3.234764 14 C 4.798295 4.697927 5.617582 4.321504 4.859597 15 H 5.517375 5.374740 6.419478 4.918146 5.459531 16 H 5.252630 5.071938 5.969041 4.989118 5.541928 6 7 8 9 10 6 C 0.000000 7 H 1.087537 0.000000 8 H 1.084289 1.756751 0.000000 9 C 1.551050 2.157252 2.164569 0.000000 10 H 2.167239 2.420982 2.528236 1.085133 0.000000 11 H 2.158813 2.506683 3.048754 1.087756 1.753537 12 C 2.532094 3.451544 2.730375 1.508998 2.136811 13 H 2.835501 3.848876 3.091027 2.197269 3.072354 14 C 3.583758 4.432306 3.508463 2.501825 2.624003 15 H 3.896277 4.558375 3.759426 2.759963 2.432233 16 H 4.457684 5.385134 4.301599 3.483613 3.695539 11 12 13 14 15 11 H 0.000000 12 C 2.138174 0.000000 13 H 2.553284 1.075299 0.000000 14 C 3.189810 1.315573 2.074068 0.000000 15 H 3.489699 2.093481 3.043668 1.074846 0.000000 16 H 4.097670 2.090698 2.418825 1.073526 1.824513 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 2.263388 -0.974861 0.135497 2 1 0 2.027453 -1.403170 1.092349 3 1 0 2.997247 -1.493867 -0.451371 4 6 0 1.690212 0.130755 -0.288840 5 1 0 1.952102 0.532932 -1.253351 6 6 0 0.660275 0.922744 0.479246 7 1 0 1.013528 1.943478 0.605941 8 1 0 0.517919 0.493220 1.464603 9 6 0 -0.702808 0.964390 -0.259689 10 1 0 -1.363748 1.661324 0.245242 11 1 0 -0.537991 1.338613 -1.267661 12 6 0 -1.345988 -0.399347 -0.319808 13 1 0 -0.766475 -1.162488 -0.807712 14 6 0 -2.526224 -0.690315 0.183294 15 1 0 -3.131211 0.047508 0.678171 16 1 0 -2.941962 -1.677753 0.115582 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9506888 1.9459804 1.6682840 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 217.8519099226 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000028 -0.000043 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723013. 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) = -231.692634346 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000694392 0.000431037 -0.000646251 2 1 0.000050322 -0.000008339 -0.000063694 3 1 0.000062022 0.000279396 0.000329376 4 6 0.000953309 -0.001699824 -0.000392876 5 1 -0.000039457 0.000292607 -0.000074285 6 6 -0.001057981 -0.000050114 -0.000210449 7 1 -0.000329585 0.000735606 -0.000251212 8 1 0.000420202 -0.000296229 -0.000065042 9 6 0.000162624 -0.000037769 0.000631263 10 1 0.000186305 0.000535470 -0.000182046 11 1 -0.000342424 0.000088946 0.000499206 12 6 0.001397311 -0.000174967 -0.000597664 13 1 -0.000297297 -0.000140009 0.000200047 14 6 -0.000048529 0.000101144 0.001003788 15 1 -0.000097733 0.000021098 -0.000032991 16 1 -0.000324698 -0.000078053 -0.000147171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699824 RMS 0.000505872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001542925 RMS 0.000368163 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.60D-04 DEPred=-6.32D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1525D-01 Trust test= 8.86D-01 RLast= 1.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01264 0.01289 Eigenvalues --- 0.02681 0.02681 0.02682 0.02748 0.03946 Eigenvalues --- 0.04102 0.05233 0.05362 0.09024 0.09469 Eigenvalues --- 0.12380 0.12760 0.14522 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16057 0.20615 0.21976 Eigenvalues --- 0.22003 0.23283 0.27590 0.28519 0.30604 Eigenvalues --- 0.37022 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37528 Eigenvalues --- 0.53930 0.60520 RFO step: Lambda=-6.99858335D-05 EMin= 2.36777646D-03 Quartic linear search produced a step of -0.08938. Iteration 1 RMS(Cart)= 0.01830509 RMS(Int)= 0.00009746 Iteration 2 RMS(Cart)= 0.00016706 RMS(Int)= 0.00001155 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 -0.00006 -0.00040 0.00049 0.00009 2.03072 R2 2.02856 -0.00001 -0.00003 0.00000 -0.00003 2.02853 R3 2.48625 0.00098 -0.00017 0.00237 0.00220 2.48845 R4 2.03584 0.00000 -0.00054 0.00085 0.00031 2.03615 R5 2.85215 0.00013 0.00157 -0.00200 -0.00043 2.85172 R6 2.05515 -0.00066 -0.00024 -0.00137 -0.00161 2.05354 R7 2.04901 -0.00041 -0.00050 -0.00029 -0.00079 2.04822 R8 2.93106 0.00154 0.00129 0.00256 0.00385 2.93491 R9 2.05060 -0.00056 -0.00039 -0.00085 -0.00124 2.04936 R10 2.05556 -0.00041 -0.00039 -0.00051 -0.00090 2.05466 R11 2.85159 -0.00024 0.00127 -0.00267 -0.00140 2.85019 R12 2.03202 -0.00025 -0.00060 0.00037 -0.00023 2.03180 R13 2.48607 0.00095 -0.00021 0.00238 0.00217 2.48824 R14 2.03116 -0.00002 -0.00035 0.00050 0.00015 2.03132 R15 2.02867 -0.00002 -0.00008 0.00006 -0.00003 2.02864 A1 2.03108 -0.00002 0.00217 -0.00358 -0.00142 2.02967 A2 2.12527 0.00003 -0.00137 0.00242 0.00104 2.12631 A3 2.12680 0.00000 -0.00080 0.00122 0.00040 2.12720 A4 2.09043 -0.00026 -0.00031 -0.00090 -0.00124 2.08919 A5 2.18232 -0.00005 -0.00177 0.00240 0.00060 2.18292 A6 2.01043 0.00031 0.00208 -0.00148 0.00058 2.01101 A7 1.90725 -0.00069 -0.00084 -0.00512 -0.00595 1.90130 A8 1.92218 0.00011 -0.00188 0.00649 0.00460 1.92677 A9 1.95125 0.00061 0.00070 0.00169 0.00238 1.95363 A10 1.88449 -0.00005 0.00075 -0.00352 -0.00274 1.88175 A11 1.89205 0.00020 0.00099 -0.00088 0.00011 1.89216 A12 1.90519 -0.00019 0.00031 0.00103 0.00132 1.90651 A13 1.90799 -0.00013 0.00095 -0.00185 -0.00089 1.90710 A14 1.89394 0.00013 0.00070 0.00200 0.00270 1.89664 A15 1.94904 0.00080 0.00059 0.00260 0.00319 1.95223 A16 1.87813 0.00000 0.00092 -0.00335 -0.00241 1.87572 A17 1.91703 -0.00040 -0.00288 0.00176 -0.00111 1.91592 A18 1.91620 -0.00043 -0.00025 -0.00140 -0.00165 1.91455 A19 2.01501 0.00023 0.00200 -0.00182 0.00015 2.01517 A20 2.17369 -0.00005 -0.00176 0.00244 0.00064 2.17433 A21 2.09445 -0.00019 -0.00025 -0.00073 -0.00101 2.09343 A22 2.12846 0.00003 -0.00127 0.00224 0.00094 2.12941 A23 2.12556 0.00001 -0.00096 0.00158 0.00059 2.12615 A24 2.02914 -0.00003 0.00224 -0.00374 -0.00152 2.02762 D1 3.13989 0.00007 0.00009 0.00651 0.00660 -3.13669 D2 0.00012 -0.00015 -0.00096 -0.00758 -0.00855 -0.00843 D3 0.00670 -0.00026 -0.00069 -0.00355 -0.00424 0.00246 D4 -3.13307 -0.00049 -0.00175 -0.01764 -0.01939 3.13073 D5 2.14548 -0.00013 -0.00170 -0.00309 -0.00480 2.14068 D6 0.07813 0.00029 -0.00103 0.00044 -0.00058 0.07755 D7 -2.04314 0.00005 -0.00058 -0.00652 -0.00710 -2.05024 D8 -0.99436 -0.00034 -0.00273 -0.01661 -0.01934 -1.01371 D9 -3.06171 0.00008 -0.00205 -0.01308 -0.01512 -3.07683 D10 1.10020 -0.00016 -0.00161 -0.02003 -0.02164 1.07856 D11 -2.99338 0.00029 0.00027 0.02585 0.02614 -2.96724 D12 -0.94968 0.00030 0.00233 0.02195 0.02428 -0.92540 D13 1.16480 0.00036 0.00286 0.02318 0.02605 1.19085 D14 -0.88993 -0.00006 0.00033 0.01996 0.02029 -0.86964 D15 1.15377 -0.00006 0.00238 0.01605 0.01843 1.17220 D16 -3.01494 0.00001 0.00292 0.01728 0.02020 -2.99473 D17 1.15876 -0.00011 0.00198 0.01583 0.01781 1.17657 D18 -3.08073 -0.00011 0.00403 0.01193 0.01595 -3.06477 D19 -0.96625 -0.00005 0.00457 0.01316 0.01772 -0.94852 D20 -1.02552 0.00002 -0.00018 0.01205 0.01187 -1.01365 D21 2.10673 -0.00020 -0.00125 -0.00167 -0.00291 2.10381 D22 3.13788 -0.00007 0.00019 0.01145 0.01164 -3.13366 D23 -0.01306 -0.00029 -0.00087 -0.00227 -0.00314 -0.01620 D24 1.07598 0.00042 0.00092 0.01532 0.01624 1.09221 D25 -2.07496 0.00020 -0.00015 0.00160 0.00146 -2.07351 D26 0.00862 0.00003 0.00060 0.00417 0.00477 0.01339 D27 -3.14108 0.00043 0.00162 0.01588 0.01750 -3.12358 D28 3.14047 -0.00020 -0.00049 -0.01014 -0.01063 3.12984 D29 -0.00924 0.00020 0.00054 0.00157 0.00210 -0.00713 Item Value Threshold Converged? Maximum Force 0.001543 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.051166 0.001800 NO RMS Displacement 0.018309 0.001200 NO Predicted change in Energy=-4.101919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736909 3.783233 -1.273234 2 1 0 -3.783787 3.763199 -1.031516 3 1 0 -2.426466 4.528449 -1.980750 4 6 0 -1.882356 2.941819 -0.729349 5 1 0 -0.839036 2.995387 -0.993143 6 6 0 -2.236586 1.877538 0.280160 7 1 0 -1.932220 0.908888 -0.107088 8 1 0 -3.308387 1.849311 0.438975 9 6 0 -1.523661 2.108028 1.640561 10 1 0 -1.663615 1.236200 2.270178 11 1 0 -0.456480 2.212980 1.460865 12 6 0 -2.043496 3.335630 2.345973 13 1 0 -1.956336 4.255925 1.796908 14 6 0 -2.599866 3.332444 3.539371 15 1 0 -2.713582 2.430217 4.112541 16 1 0 -2.969905 4.231911 3.993749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073452 1.824547 0.000000 4 C 1.316833 2.093182 2.092715 0.000000 5 H 2.073903 3.043446 2.417763 1.077485 0.000000 6 C 2.508990 2.769484 3.489283 1.509066 2.196368 7 H 3.204573 3.525615 4.105619 2.126618 2.516669 8 H 2.645431 2.459943 3.716266 2.142922 3.076060 9 C 3.573302 3.871403 4.448302 2.537783 2.862257 10 H 4.493897 4.667123 5.430583 3.457477 3.797886 11 H 3.891189 4.436904 4.592053 2.713183 2.603971 12 C 3.712119 3.823461 4.504444 3.104618 3.565976 13 H 3.202890 3.403283 3.816542 2.848565 3.259095 14 C 4.835614 4.741332 5.650861 4.346191 4.874198 15 H 5.553176 5.420655 6.450829 4.939288 5.468212 16 H 5.291191 5.112277 6.006487 5.015451 5.562255 6 7 8 9 10 6 C 0.000000 7 H 1.086685 0.000000 8 H 1.083870 1.753971 0.000000 9 C 1.553087 2.158503 2.167024 0.000000 10 H 2.167898 2.414679 2.536629 1.084476 0.000000 11 H 2.162259 2.517327 3.051211 1.087281 1.751075 12 C 2.535921 3.452385 2.728687 1.508257 2.134867 13 H 2.834746 3.850771 3.076332 2.196614 3.070571 14 C 3.587642 4.428999 3.509151 2.502577 2.623290 15 H 3.901297 4.553047 3.766475 2.762318 2.433600 16 H 4.457753 5.379231 4.292758 3.484249 3.694776 11 12 13 14 15 11 H 0.000000 12 C 2.135973 0.000000 13 H 2.556583 1.075180 0.000000 14 C 3.188650 1.316722 2.074397 0.000000 15 H 3.488995 2.095125 3.044468 1.074926 0.000000 16 H 4.099864 2.092061 2.419505 1.073512 1.823708 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 2.284272 -0.965873 0.131473 2 1 0 2.055255 -1.402411 1.086339 3 1 0 3.013938 -1.480872 -0.464062 4 6 0 1.699949 0.138084 -0.285536 5 1 0 1.952266 0.543620 -1.251378 6 6 0 0.657677 0.911549 0.484335 7 1 0 1.006242 1.931456 0.622807 8 1 0 0.511528 0.474934 1.465551 9 6 0 -0.702545 0.955336 -0.263967 10 1 0 -1.361042 1.660302 0.231505 11 1 0 -0.532734 1.321402 -1.273591 12 6 0 -1.357082 -0.402384 -0.318922 13 1 0 -0.776683 -1.176674 -0.787563 14 6 0 -2.542700 -0.681241 0.181382 15 1 0 -3.146207 0.064502 0.666267 16 1 0 -2.959983 -1.669077 0.131536 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0361521 1.9217959 1.6554211 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 217.5693099688 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 0.000041 -0.000334 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.692648741 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000186999 0.000024146 0.000413220 2 1 0.000108392 -0.000190354 0.000009396 3 1 0.000089580 -0.000238395 -0.000224699 4 6 -0.000179193 0.000979002 0.000461670 5 1 -0.000222382 -0.000069874 -0.000209911 6 6 -0.000144060 -0.000465735 -0.000407107 7 1 0.000012231 -0.000166628 0.000130719 8 1 0.000176336 0.000182921 -0.000054354 9 6 0.000467717 -0.000245782 0.000363847 10 1 -0.000061520 0.000115057 0.000045084 11 1 -0.000062689 -0.000053112 -0.000115853 12 6 -0.000918531 0.000023750 -0.000037633 13 1 0.000159470 0.000107068 0.000229214 14 6 -0.000139448 -0.000118454 -0.000471513 15 1 0.000237120 0.000002700 -0.000102506 16 1 0.000289979 0.000113687 -0.000029576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979002 RMS 0.000288460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710857 RMS 0.000198175 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= -1.44D-05 DEPred=-4.10D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 8.25D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00264 0.01264 0.01508 Eigenvalues --- 0.02667 0.02681 0.02682 0.03151 0.04035 Eigenvalues --- 0.04441 0.05300 0.05354 0.09054 0.09526 Eigenvalues --- 0.12659 0.12775 0.14790 0.15964 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.20488 0.21976 Eigenvalues --- 0.22021 0.24165 0.27387 0.28518 0.30591 Eigenvalues --- 0.36898 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37340 0.37442 Eigenvalues --- 0.53929 0.61853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.82270900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60940 0.39060 Iteration 1 RMS(Cart)= 0.00560642 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 -0.00010 -0.00004 -0.00022 -0.00026 2.03046 R2 2.02853 0.00001 0.00001 -0.00001 0.00000 2.02853 R3 2.48845 -0.00059 -0.00086 0.00026 -0.00060 2.48786 R4 2.03615 -0.00017 -0.00012 -0.00027 -0.00039 2.03576 R5 2.85172 0.00005 0.00017 0.00034 0.00051 2.85224 R6 2.05354 0.00011 0.00063 -0.00059 0.00004 2.05357 R7 2.04822 -0.00019 0.00031 -0.00076 -0.00045 2.04776 R8 2.93491 -0.00013 -0.00150 0.00178 0.00028 2.93519 R9 2.04936 -0.00006 0.00048 -0.00073 -0.00024 2.04912 R10 2.05466 -0.00005 0.00035 -0.00056 -0.00021 2.05445 R11 2.85019 0.00004 0.00055 -0.00018 0.00037 2.85056 R12 2.03180 -0.00001 0.00009 -0.00028 -0.00020 2.03160 R13 2.48824 -0.00071 -0.00085 0.00011 -0.00074 2.48751 R14 2.03132 -0.00008 -0.00006 -0.00016 -0.00022 2.03110 R15 2.02864 -0.00002 0.00001 -0.00006 -0.00005 2.02859 A1 2.02967 0.00021 0.00055 0.00074 0.00129 2.03096 A2 2.12631 -0.00013 -0.00041 -0.00040 -0.00081 2.12551 A3 2.12720 -0.00008 -0.00016 -0.00033 -0.00049 2.12671 A4 2.08919 -0.00008 0.00049 -0.00093 -0.00044 2.08875 A5 2.18292 -0.00009 -0.00023 -0.00043 -0.00066 2.18225 A6 2.01101 0.00017 -0.00023 0.00139 0.00117 2.01218 A7 1.90130 0.00035 0.00232 -0.00053 0.00179 1.90309 A8 1.92677 -0.00006 -0.00180 -0.00006 -0.00185 1.92492 A9 1.95363 -0.00039 -0.00093 0.00005 -0.00088 1.95275 A10 1.88175 -0.00001 0.00107 -0.00042 0.00065 1.88240 A11 1.89216 0.00003 -0.00004 0.00100 0.00096 1.89312 A12 1.90651 0.00011 -0.00052 -0.00004 -0.00055 1.90596 A13 1.90710 0.00023 0.00035 0.00068 0.00102 1.90812 A14 1.89664 0.00002 -0.00106 0.00094 -0.00012 1.89653 A15 1.95223 -0.00052 -0.00125 0.00002 -0.00122 1.95101 A16 1.87572 -0.00003 0.00094 -0.00020 0.00074 1.87646 A17 1.91592 0.00010 0.00043 -0.00110 -0.00066 1.91526 A18 1.91455 0.00022 0.00065 -0.00033 0.00032 1.91487 A19 2.01517 0.00024 -0.00006 0.00142 0.00137 2.01653 A20 2.17433 -0.00015 -0.00025 -0.00054 -0.00079 2.17354 A21 2.09343 -0.00009 0.00039 -0.00082 -0.00043 2.09301 A22 2.12941 -0.00013 -0.00037 -0.00040 -0.00076 2.12864 A23 2.12615 -0.00010 -0.00023 -0.00038 -0.00061 2.12554 A24 2.02762 0.00023 0.00059 0.00078 0.00138 2.02900 D1 -3.13669 -0.00019 -0.00258 -0.00374 -0.00631 3.14018 D2 -0.00843 0.00002 0.00334 -0.00097 0.00236 -0.00606 D3 0.00246 0.00016 0.00166 -0.00122 0.00044 0.00290 D4 3.13073 0.00037 0.00757 0.00154 0.00911 3.13985 D5 2.14068 -0.00003 0.00188 -0.00037 0.00151 2.14219 D6 0.07755 -0.00018 0.00023 0.00050 0.00072 0.07828 D7 -2.05024 -0.00001 0.00277 0.00056 0.00334 -2.04691 D8 -1.01371 0.00018 0.00756 0.00227 0.00983 -1.00388 D9 -3.07683 0.00002 0.00591 0.00314 0.00905 -3.06778 D10 1.07856 0.00020 0.00845 0.00320 0.01166 1.09022 D11 -2.96724 -0.00025 -0.01021 0.00052 -0.00969 -2.97693 D12 -0.92540 -0.00015 -0.00948 0.00118 -0.00830 -0.93370 D13 1.19085 -0.00019 -0.01018 0.00142 -0.00875 1.18209 D14 -0.86964 -0.00004 -0.00793 0.00055 -0.00738 -0.87701 D15 1.17220 0.00006 -0.00720 0.00121 -0.00598 1.16622 D16 -2.99473 0.00002 -0.00789 0.00146 -0.00644 -3.00117 D17 1.17657 0.00002 -0.00696 0.00059 -0.00637 1.17020 D18 -3.06477 0.00012 -0.00623 0.00125 -0.00498 -3.06975 D19 -0.94852 0.00008 -0.00692 0.00149 -0.00543 -0.95395 D20 -1.01365 -0.00004 -0.00464 0.00152 -0.00312 -1.01677 D21 2.10381 0.00017 0.00114 0.00449 0.00563 2.10944 D22 -3.13366 -0.00006 -0.00455 0.00140 -0.00315 -3.13681 D23 -0.01620 0.00016 0.00123 0.00438 0.00560 -0.01059 D24 1.09221 -0.00021 -0.00634 0.00250 -0.00385 1.08837 D25 -2.07351 0.00001 -0.00057 0.00547 0.00491 -2.06860 D26 0.01339 0.00003 -0.00186 0.00029 -0.00157 0.01182 D27 -3.12358 -0.00034 -0.00684 -0.00185 -0.00868 -3.13226 D28 3.12984 0.00026 0.00415 0.00342 0.00757 3.13741 D29 -0.00713 -0.00011 -0.00082 0.00128 0.00045 -0.00668 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.015982 0.001800 NO RMS Displacement 0.005610 0.001200 NO Predicted change in Energy=-1.267746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738311 3.785688 -1.266520 2 1 0 -3.784565 3.761857 -1.023059 3 1 0 -2.430951 4.529623 -1.976727 4 6 0 -1.881360 2.944802 -0.726372 5 1 0 -0.839724 2.998122 -0.995962 6 6 0 -2.233395 1.874866 0.278322 7 1 0 -1.925349 0.908087 -0.110744 8 1 0 -3.305287 1.843970 0.434358 9 6 0 -1.525119 2.105058 1.641367 10 1 0 -1.669800 1.235189 2.272403 11 1 0 -0.457183 2.207704 1.465541 12 6 0 -2.045961 3.335088 2.342209 13 1 0 -1.952506 4.255290 1.794228 14 6 0 -2.601986 3.334978 3.535342 15 1 0 -2.715521 2.433852 4.110061 16 1 0 -2.965673 4.236983 3.989755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 H 1.073454 1.825163 0.000000 4 C 1.316516 2.092318 2.092151 0.000000 5 H 2.073185 3.042386 2.416484 1.077277 0.000000 6 C 2.508529 2.767753 3.488840 1.509338 2.197230 7 H 3.205824 3.526046 4.105246 2.128177 2.516036 8 H 2.642861 2.456025 3.713559 2.141657 3.075204 9 C 3.571016 3.866425 4.448555 2.537373 2.867548 10 H 4.491184 4.660080 5.430262 3.458349 3.805150 11 H 3.893293 4.436213 4.597420 2.715893 2.613445 12 C 3.702069 3.811811 4.497593 3.097678 3.565381 13 H 3.194713 3.396619 3.811072 2.841806 3.256365 14 C 4.824893 4.728608 5.642635 4.339786 4.873577 15 H 5.543969 5.408823 6.443774 4.934367 5.468865 16 H 5.280510 5.101434 5.997539 5.008725 5.559839 6 7 8 9 10 6 C 0.000000 7 H 1.086704 0.000000 8 H 1.083630 1.754207 0.000000 9 C 1.553234 2.159356 2.166572 0.000000 10 H 2.168682 2.419027 2.534530 1.084348 0.000000 11 H 2.162221 2.515789 3.050793 1.087170 1.751356 12 C 2.535155 3.452805 2.729328 1.508452 2.134466 13 H 2.836069 3.851418 3.081189 2.197617 3.070762 14 C 3.588310 4.431882 3.511956 2.501896 2.621660 15 H 3.902196 4.557140 3.769161 2.760364 2.430497 16 H 4.459884 5.383114 4.299151 3.483565 3.693150 11 12 13 14 15 11 H 0.000000 12 C 2.136295 0.000000 13 H 2.556684 1.075077 0.000000 14 C 3.186691 1.316331 2.073710 0.000000 15 H 3.484927 2.094238 3.043503 1.074812 0.000000 16 H 4.096602 2.091337 2.418095 1.073486 1.824371 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 2.277474 -0.969071 0.132821 2 1 0 2.046124 -1.401369 1.088899 3 1 0 3.009916 -1.484637 -0.458806 4 6 0 1.697287 0.135463 -0.287419 5 1 0 1.955854 0.540107 -1.251750 6 6 0 0.659502 0.915846 0.482065 7 1 0 1.010095 1.935691 0.615955 8 1 0 0.515576 0.482311 1.464708 9 6 0 -0.703035 0.957713 -0.262432 10 1 0 -1.362836 1.659287 0.235832 11 1 0 -0.536730 1.325417 -1.271925 12 6 0 -1.353206 -0.402336 -0.316943 13 1 0 -0.773982 -1.174314 -0.790587 14 6 0 -2.538700 -0.683251 0.181472 15 1 0 -3.143719 0.061938 0.665070 16 1 0 -2.956221 -1.670614 0.125219 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0128551 1.9285889 1.6586897 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 217.6432018374 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 -0.000017 0.000173 Ang= 0.05 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) = -231.692660915 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000007492 -0.000073262 -0.000021249 2 1 0.000012817 0.000025437 0.000051022 3 1 0.000022717 0.000001818 0.000016047 4 6 -0.000045083 -0.000013757 -0.000029731 5 1 -0.000008145 0.000048442 0.000044055 6 6 0.000015495 -0.000005377 -0.000073326 7 1 0.000030462 -0.000020947 0.000032138 8 1 0.000003787 0.000043511 0.000028439 9 6 0.000006367 -0.000012099 0.000056962 10 1 -0.000030157 -0.000023806 -0.000010334 11 1 -0.000007233 0.000004292 -0.000057654 12 6 0.000037653 0.000017779 0.000022253 13 1 -0.000064793 0.000007379 -0.000014346 14 6 0.000064522 0.000007083 0.000010442 15 1 -0.000044342 -0.000013025 -0.000033573 16 1 -0.000001559 0.000006534 -0.000021146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073326 RMS 0.000032743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076191 RMS 0.000028364 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= -1.22D-05 DEPred=-1.27D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0412D-01 Trust test= 9.60D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00259 0.01262 0.01622 Eigenvalues --- 0.02681 0.02681 0.02737 0.03489 0.04053 Eigenvalues --- 0.04443 0.05260 0.05358 0.09045 0.09592 Eigenvalues --- 0.12597 0.12772 0.14701 0.15838 0.16000 Eigenvalues --- 0.16000 0.16002 0.16032 0.20657 0.21975 Eigenvalues --- 0.22032 0.23673 0.27462 0.28538 0.30852 Eigenvalues --- 0.36796 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37325 0.37426 Eigenvalues --- 0.53948 0.61347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.93310338D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76383 0.13608 0.10009 Iteration 1 RMS(Cart)= 0.00197009 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00005 -0.00007 -0.00002 2.03044 R2 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R3 2.48786 -0.00008 -0.00008 -0.00007 -0.00015 2.48771 R4 2.03576 -0.00002 0.00006 -0.00012 -0.00006 2.03570 R5 2.85224 -0.00005 -0.00008 -0.00002 -0.00010 2.85214 R6 2.05357 0.00002 0.00015 -0.00012 0.00003 2.05361 R7 2.04776 0.00000 0.00019 -0.00021 -0.00003 2.04774 R8 2.93519 -0.00006 -0.00045 0.00033 -0.00012 2.93506 R9 2.04912 0.00002 0.00018 -0.00016 0.00002 2.04914 R10 2.05445 0.00000 0.00014 -0.00015 -0.00001 2.05445 R11 2.85056 0.00001 0.00005 -0.00001 0.00005 2.85061 R12 2.03160 0.00001 0.00007 -0.00007 0.00000 2.03160 R13 2.48751 -0.00005 -0.00004 -0.00007 -0.00011 2.48739 R14 2.03110 0.00000 0.00004 -0.00005 -0.00002 2.03108 R15 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02859 A1 2.03096 0.00002 -0.00016 0.00036 0.00020 2.03116 A2 2.12551 0.00000 0.00009 -0.00016 -0.00007 2.12543 A3 2.12671 -0.00002 0.00008 -0.00020 -0.00012 2.12659 A4 2.08875 0.00000 0.00023 -0.00029 -0.00006 2.08869 A5 2.18225 -0.00002 0.00010 -0.00020 -0.00010 2.18215 A6 2.01218 0.00002 -0.00033 0.00049 0.00016 2.01233 A7 1.90309 0.00005 0.00017 0.00033 0.00050 1.90359 A8 1.92492 0.00001 -0.00002 -0.00023 -0.00025 1.92467 A9 1.95275 -0.00006 -0.00003 -0.00027 -0.00030 1.95244 A10 1.88240 0.00002 0.00012 0.00025 0.00037 1.88277 A11 1.89312 -0.00001 -0.00024 0.00025 0.00001 1.89313 A12 1.90596 -0.00001 0.00000 -0.00029 -0.00029 1.90567 A13 1.90812 0.00000 -0.00015 0.00017 0.00002 1.90813 A14 1.89653 -0.00003 -0.00024 -0.00011 -0.00036 1.89617 A15 1.95101 -0.00005 -0.00003 -0.00025 -0.00028 1.95073 A16 1.87646 0.00002 0.00007 0.00027 0.00033 1.87679 A17 1.91526 0.00003 0.00027 -0.00010 0.00017 1.91543 A18 1.91487 0.00004 0.00009 0.00004 0.00013 1.91500 A19 2.01653 0.00002 -0.00034 0.00052 0.00018 2.01671 A20 2.17354 0.00000 0.00012 -0.00019 -0.00007 2.17348 A21 2.09301 -0.00002 0.00020 -0.00034 -0.00013 2.09288 A22 2.12864 0.00000 0.00009 -0.00015 -0.00006 2.12858 A23 2.12554 -0.00002 0.00008 -0.00021 -0.00013 2.12541 A24 2.02900 0.00002 -0.00017 0.00037 0.00019 2.02919 D1 3.14018 0.00007 0.00083 0.00134 0.00217 -3.14083 D2 -0.00606 0.00003 0.00030 0.00013 0.00043 -0.00563 D3 0.00290 0.00000 0.00032 0.00032 0.00064 0.00355 D4 3.13985 -0.00003 -0.00021 -0.00088 -0.00110 3.13875 D5 2.14219 0.00004 0.00012 0.00172 0.00184 2.14403 D6 0.07828 -0.00001 -0.00011 0.00135 0.00124 0.07952 D7 -2.04691 0.00003 -0.00008 0.00207 0.00199 -2.04491 D8 -1.00388 0.00001 -0.00039 0.00055 0.00017 -1.00371 D9 -3.06778 -0.00005 -0.00062 0.00019 -0.00044 -3.06822 D10 1.09022 -0.00001 -0.00059 0.00091 0.00032 1.09054 D11 -2.97693 -0.00002 -0.00033 -0.00140 -0.00173 -2.97866 D12 -0.93370 -0.00002 -0.00047 -0.00105 -0.00152 -0.93522 D13 1.18209 -0.00003 -0.00054 -0.00123 -0.00177 1.18033 D14 -0.87701 0.00000 -0.00029 -0.00100 -0.00129 -0.87830 D15 1.16622 0.00000 -0.00043 -0.00065 -0.00108 1.16514 D16 -3.00117 0.00000 -0.00050 -0.00083 -0.00133 -3.00250 D17 1.17020 0.00001 -0.00028 -0.00072 -0.00100 1.16920 D18 -3.06975 0.00001 -0.00042 -0.00037 -0.00079 -3.07054 D19 -0.95395 0.00001 -0.00049 -0.00055 -0.00104 -0.95499 D20 -1.01677 0.00003 -0.00045 0.00178 0.00133 -1.01544 D21 2.10944 0.00000 -0.00104 0.00110 0.00006 2.10951 D22 -3.13681 0.00004 -0.00042 0.00180 0.00138 -3.13543 D23 -0.01059 0.00001 -0.00101 0.00112 0.00011 -0.01048 D24 1.08837 -0.00002 -0.00072 0.00151 0.00079 1.08916 D25 -2.06860 -0.00005 -0.00130 0.00083 -0.00048 -2.06908 D26 0.01182 -0.00003 -0.00011 -0.00047 -0.00058 0.01124 D27 -3.13226 0.00002 0.00030 0.00043 0.00072 -3.13154 D28 3.13741 -0.00006 -0.00072 -0.00118 -0.00190 3.13551 D29 -0.00668 -0.00001 -0.00032 -0.00028 -0.00059 -0.00727 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007318 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-4.590517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738641 3.786088 -1.264226 2 1 0 -3.784523 3.762592 -1.019186 3 1 0 -2.431577 4.531201 -1.973322 4 6 0 -1.881396 2.944417 -0.725960 5 1 0 -0.839847 2.998717 -0.995564 6 6 0 -2.232749 1.873713 0.278078 7 1 0 -1.924060 0.907126 -0.111003 8 1 0 -3.304607 1.842509 0.434188 9 6 0 -1.524881 2.104242 1.641203 10 1 0 -1.670252 1.234785 2.272668 11 1 0 -0.456911 2.206385 1.465314 12 6 0 -2.045555 3.335045 2.340863 13 1 0 -1.952648 4.254698 1.791868 14 6 0 -2.602114 3.335996 3.533680 15 1 0 -2.716712 2.435213 4.108706 16 1 0 -2.966216 4.238430 3.986896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074461 0.000000 3 H 1.073451 1.825266 0.000000 4 C 1.316439 2.092196 2.092007 0.000000 5 H 2.073054 3.042233 2.416221 1.077246 0.000000 6 C 2.508347 2.767446 3.488635 1.509287 2.197264 7 H 3.206538 3.527010 4.106059 2.128508 2.516489 8 H 2.642428 2.455470 3.713131 2.141418 3.075069 9 C 3.569782 3.864425 4.447136 2.537017 2.867385 10 H 4.490013 4.657923 5.429033 3.458206 3.805570 11 H 3.892575 4.434808 4.596552 2.715792 2.613493 12 C 3.698713 3.807458 4.493550 3.095956 3.563509 13 H 3.190156 3.391159 3.805586 2.839255 3.253551 14 C 4.820905 4.723205 5.637789 4.337890 4.871692 15 H 5.540194 5.403465 6.439373 4.932650 5.467516 16 H 5.275480 5.094792 5.991306 5.006227 5.557269 6 7 8 9 10 6 C 0.000000 7 H 1.086722 0.000000 8 H 1.083616 1.754447 0.000000 9 C 1.553168 2.159319 2.166290 0.000000 10 H 2.168645 2.419435 2.533861 1.084359 0.000000 11 H 2.161897 2.515030 3.050410 1.087167 1.751578 12 C 2.534880 3.452709 2.729155 1.508477 2.134618 13 H 2.835332 3.850711 3.080543 2.197759 3.070959 14 C 3.587986 4.432029 3.511531 2.501823 2.621756 15 H 3.901694 4.557334 3.768156 2.760176 2.430461 16 H 4.459282 5.382978 4.298451 3.483458 3.693235 11 12 13 14 15 11 H 0.000000 12 C 2.136411 0.000000 13 H 2.557235 1.075076 0.000000 14 C 3.186856 1.316271 2.073578 0.000000 15 H 3.485195 2.094139 3.043363 1.074802 0.000000 16 H 4.096852 2.091207 2.417795 1.073482 1.824468 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 2.274963 -0.970171 0.133051 2 1 0 2.041979 -1.402533 1.088690 3 1 0 3.006246 -1.487158 -0.458767 4 6 0 1.696809 0.135323 -0.287224 5 1 0 1.955485 0.538900 -1.251937 6 6 0 0.659787 0.916973 0.481901 7 1 0 1.010570 1.936873 0.615018 8 1 0 0.515712 0.483857 1.464691 9 6 0 -0.702814 0.958516 -0.262360 10 1 0 -1.362895 1.659573 0.236286 11 1 0 -0.536411 1.326558 -1.271710 12 6 0 -1.352012 -0.402012 -0.317198 13 1 0 -0.771925 -1.173837 -0.790034 14 6 0 -2.537190 -0.683846 0.181293 15 1 0 -3.142357 0.060725 0.665634 16 1 0 -2.953664 -1.671662 0.125345 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0037847 1.9312200 1.6600871 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 217.6751709835 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000026 0.000076 Ang= 0.01 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) = -231.692661160 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000020883 0.000042737 0.000003226 2 1 -0.000010227 -0.000012249 -0.000022017 3 1 -0.000003111 -0.000002946 -0.000003555 4 6 0.000039341 -0.000027870 0.000044156 5 1 0.000004856 -0.000015575 -0.000018897 6 6 -0.000027175 -0.000000883 -0.000051486 7 1 0.000001752 0.000009334 0.000013477 8 1 -0.000012487 -0.000005525 0.000003474 9 6 0.000035746 0.000042315 0.000022769 10 1 -0.000003602 -0.000003462 -0.000006798 11 1 0.000005259 -0.000003894 -0.000003134 12 6 -0.000004459 -0.000016562 -0.000039385 13 1 0.000018738 -0.000004168 0.000006881 14 6 -0.000037747 -0.000004703 0.000030424 15 1 0.000008273 0.000003424 0.000014256 16 1 0.000005724 0.000000027 0.000006609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051486 RMS 0.000020669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056518 RMS 0.000014386 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= -2.45D-07 DEPred=-4.59D-07 R= 5.34D-01 Trust test= 5.34D-01 RLast= 6.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00300 0.01264 0.01678 Eigenvalues --- 0.02660 0.02681 0.02840 0.03950 0.04416 Eigenvalues --- 0.04560 0.05340 0.05381 0.09027 0.09233 Eigenvalues --- 0.12522 0.12765 0.14818 0.15732 0.16000 Eigenvalues --- 0.16000 0.16009 0.16027 0.20608 0.21961 Eigenvalues --- 0.22017 0.23913 0.27310 0.28489 0.31697 Eigenvalues --- 0.36731 0.37177 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37421 0.37497 Eigenvalues --- 0.53934 0.63169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.32108934D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67857 0.28868 0.02221 0.01054 Iteration 1 RMS(Cart)= 0.00098736 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00001 0.00001 0.00000 0.00001 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48771 0.00005 0.00004 0.00001 0.00005 2.48776 R4 2.03570 0.00001 0.00003 -0.00001 0.00002 2.03572 R5 2.85214 -0.00001 0.00002 -0.00007 -0.00005 2.85208 R6 2.05361 -0.00001 0.00000 -0.00002 -0.00002 2.05359 R7 2.04774 0.00001 0.00003 -0.00001 0.00003 2.04776 R8 2.93506 0.00004 -0.00001 0.00008 0.00007 2.93513 R9 2.04914 0.00000 0.00001 -0.00001 0.00001 2.04915 R10 2.05445 0.00001 0.00002 -0.00001 0.00001 2.05446 R11 2.85061 -0.00001 -0.00001 -0.00001 -0.00002 2.85059 R12 2.03160 -0.00001 0.00001 -0.00001 0.00000 2.03160 R13 2.48739 0.00006 0.00004 0.00003 0.00006 2.48746 R14 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03116 -0.00001 -0.00009 0.00007 -0.00003 2.03113 A2 2.12543 0.00001 0.00004 0.00000 0.00004 2.12547 A3 2.12659 0.00000 0.00005 -0.00006 -0.00001 2.12658 A4 2.08869 0.00000 0.00005 -0.00005 0.00000 2.08869 A5 2.18215 0.00000 0.00005 -0.00003 0.00001 2.18217 A6 2.01233 0.00000 -0.00009 0.00008 -0.00001 2.01232 A7 1.90359 0.00000 -0.00016 0.00014 -0.00002 1.90357 A8 1.92467 0.00000 0.00009 0.00002 0.00012 1.92479 A9 1.95244 0.00001 0.00010 -0.00010 0.00000 1.95245 A10 1.88277 0.00000 -0.00011 0.00014 0.00002 1.88280 A11 1.89313 -0.00002 -0.00004 -0.00013 -0.00017 1.89296 A12 1.90567 0.00000 0.00010 -0.00006 0.00004 1.90571 A13 1.90813 -0.00002 -0.00003 -0.00012 -0.00015 1.90798 A14 1.89617 -0.00001 0.00009 -0.00011 -0.00002 1.89615 A15 1.95073 0.00004 0.00010 -0.00001 0.00008 1.95081 A16 1.87679 0.00001 -0.00011 0.00012 0.00001 1.87680 A17 1.91543 -0.00001 -0.00002 -0.00002 -0.00004 1.91539 A18 1.91500 0.00000 -0.00004 0.00015 0.00011 1.91512 A19 2.01671 -0.00001 -0.00010 0.00007 -0.00003 2.01668 A20 2.17348 0.00001 0.00004 0.00000 0.00004 2.17352 A21 2.09288 0.00000 0.00007 -0.00007 0.00000 2.09288 A22 2.12858 0.00001 0.00004 0.00001 0.00005 2.12862 A23 2.12541 0.00000 0.00005 -0.00006 -0.00001 2.12541 A24 2.02919 -0.00001 -0.00009 0.00005 -0.00004 2.02915 D1 -3.14083 -0.00003 -0.00056 -0.00007 -0.00063 -3.14146 D2 -0.00563 -0.00002 -0.00013 -0.00005 -0.00018 -0.00581 D3 0.00355 0.00000 -0.00018 0.00003 -0.00015 0.00340 D4 3.13875 0.00001 0.00026 0.00004 0.00030 3.13905 D5 2.14403 0.00000 -0.00059 -0.00011 -0.00070 2.14333 D6 0.07952 -0.00001 -0.00042 -0.00037 -0.00078 0.07873 D7 -2.04491 -0.00002 -0.00068 -0.00024 -0.00091 -2.04583 D8 -1.00371 0.00001 -0.00017 -0.00009 -0.00026 -1.00397 D9 -3.06822 0.00001 0.00000 -0.00036 -0.00035 -3.06857 D10 1.09054 -0.00001 -0.00026 -0.00023 -0.00048 1.09006 D11 -2.97866 0.00001 0.00060 0.00058 0.00118 -2.97748 D12 -0.93522 0.00000 0.00050 0.00059 0.00109 -0.93413 D13 1.18033 0.00002 0.00058 0.00069 0.00127 1.18160 D14 -0.87830 0.00000 0.00044 0.00061 0.00105 -0.87725 D15 1.16514 0.00000 0.00035 0.00061 0.00096 1.16610 D16 -3.00250 0.00001 0.00043 0.00072 0.00114 -3.00135 D17 1.16920 0.00000 0.00034 0.00066 0.00100 1.17021 D18 -3.07054 -0.00001 0.00025 0.00067 0.00092 -3.06962 D19 -0.95499 0.00000 0.00033 0.00077 0.00110 -0.95390 D20 -1.01544 -0.00001 -0.00045 -0.00023 -0.00068 -1.01612 D21 2.10951 0.00000 -0.00017 -0.00017 -0.00034 2.10917 D22 -3.13543 0.00000 -0.00046 -0.00005 -0.00052 -3.13595 D23 -0.01048 0.00001 -0.00019 0.00001 -0.00018 -0.01066 D24 1.08916 0.00000 -0.00030 -0.00027 -0.00057 1.08859 D25 -2.06908 0.00001 -0.00002 -0.00021 -0.00023 -2.06931 D26 0.01124 0.00001 0.00019 -0.00022 -0.00003 0.01121 D27 -3.13154 -0.00001 -0.00013 -0.00020 -0.00033 -3.13187 D28 3.13551 0.00002 0.00047 -0.00016 0.00032 3.13583 D29 -0.00727 0.00000 0.00015 -0.00014 0.00002 -0.00726 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003080 0.001800 NO RMS Displacement 0.000987 0.001200 YES Predicted change in Energy=-6.850862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738391 3.785821 -1.265276 2 1 0 -3.784417 3.762401 -1.020816 3 1 0 -2.431042 4.530368 -1.974841 4 6 0 -1.881378 2.944402 -0.726184 5 1 0 -0.839771 2.998265 -0.995687 6 6 0 -2.233155 1.874254 0.278254 7 1 0 -1.924949 0.907394 -0.110508 8 1 0 -3.305007 1.843579 0.434608 9 6 0 -1.524817 2.104776 1.641179 10 1 0 -1.669660 1.235044 2.272390 11 1 0 -0.456946 2.207314 1.464870 12 6 0 -2.045727 3.335102 2.341477 13 1 0 -1.952891 4.255056 1.792979 14 6 0 -2.602084 3.335406 3.534426 15 1 0 -2.716368 2.434373 4.109132 16 1 0 -2.966086 4.237602 3.988199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825256 0.000000 4 C 1.316465 2.092245 2.092024 0.000000 5 H 2.073085 3.042282 2.416243 1.077255 0.000000 6 C 2.508354 2.767507 3.488630 1.509258 2.197236 7 H 3.206325 3.526662 4.105826 2.128463 2.516524 8 H 2.642530 2.455600 3.713232 2.141488 3.075131 9 C 3.570176 3.865195 4.447510 2.537029 2.867171 10 H 4.490404 4.658856 5.429349 3.458059 3.804995 11 H 3.892348 4.434973 4.596221 2.715330 2.612756 12 C 3.700216 3.809284 4.495301 3.096805 3.564331 13 H 3.192196 3.393322 3.808003 2.840618 3.255029 14 C 4.822716 4.725512 5.639965 4.338790 4.872508 15 H 5.541765 5.405622 6.441221 4.933317 5.467976 16 H 5.277779 5.097618 5.994149 5.007431 5.558443 6 7 8 9 10 6 C 0.000000 7 H 1.086712 0.000000 8 H 1.083630 1.754467 0.000000 9 C 1.553206 2.159222 2.166360 0.000000 10 H 2.168569 2.418828 2.534190 1.084362 0.000000 11 H 2.161921 2.515281 3.050441 1.087173 1.751592 12 C 2.534975 3.452620 2.728842 1.508465 2.134583 13 H 2.835694 3.851089 3.080359 2.197725 3.070917 14 C 3.587998 4.431625 3.511199 2.501867 2.621769 15 H 3.901647 4.556684 3.767978 2.760293 2.430557 16 H 4.459405 5.382717 4.298165 3.483490 3.693248 11 12 13 14 15 11 H 0.000000 12 C 2.136486 0.000000 13 H 2.557098 1.075074 0.000000 14 C 3.187047 1.316305 2.073607 0.000000 15 H 3.485493 2.094200 3.043411 1.074807 0.000000 16 H 4.096955 2.091233 2.417822 1.073482 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276072 -0.969643 0.132888 2 1 0 2.043669 -1.402227 1.088576 3 1 0 3.007841 -1.485879 -0.458982 4 6 0 1.697057 0.135509 -0.287185 5 1 0 1.955619 0.539617 -1.251716 6 6 0 0.659599 0.916325 0.482143 7 1 0 1.010004 1.936258 0.615928 8 1 0 0.515298 0.482612 1.464652 9 6 0 -0.702791 0.958089 -0.262571 10 1 0 -1.362683 1.659542 0.235774 11 1 0 -0.535947 1.325862 -1.271953 12 6 0 -1.352568 -0.402160 -0.317154 13 1 0 -0.772913 -1.174226 -0.790124 14 6 0 -2.537901 -0.683443 0.181369 15 1 0 -3.142812 0.061417 0.665597 16 1 0 -2.954888 -1.671038 0.125315 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083805 1.9300470 1.6595242 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 217.6634483814 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000000 -0.000026 Ang= -0.01 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) = -231.692661220 A.U. after 8 cycles NFock= 8 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 -0.000005669 0.000006992 -0.000005586 2 1 -0.000000054 -0.000000121 -0.000001539 3 1 -0.000000390 0.000002381 0.000002046 4 6 0.000000984 -0.000010692 0.000007133 5 1 0.000001207 -0.000000947 -0.000001443 6 6 -0.000006529 0.000000357 -0.000022682 7 1 -0.000001671 0.000003214 -0.000000644 8 1 0.000000849 -0.000003315 -0.000001406 9 6 -0.000000879 0.000004218 0.000021804 10 1 0.000002674 0.000000734 0.000002129 11 1 -0.000003926 0.000002078 0.000004933 12 6 0.000013658 -0.000006424 -0.000006211 13 1 0.000003287 0.000002509 -0.000001072 14 6 -0.000004146 -0.000002001 0.000001615 15 1 0.000005158 0.000001655 0.000002713 16 1 -0.000004551 -0.000000637 -0.000001790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022682 RMS 0.000006123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026623 RMS 0.000004361 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= -6.02D-08 DEPred=-6.85D-08 R= 8.79D-01 Trust test= 8.79D-01 RLast= 3.89D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00234 0.00238 0.00360 0.01263 0.01690 Eigenvalues --- 0.02680 0.02744 0.02822 0.03922 0.04422 Eigenvalues --- 0.04749 0.05347 0.05392 0.08967 0.09469 Eigenvalues --- 0.12620 0.12745 0.14785 0.15657 0.15990 Eigenvalues --- 0.16001 0.16003 0.16024 0.20487 0.21866 Eigenvalues --- 0.22035 0.24218 0.26798 0.28540 0.30948 Eigenvalues --- 0.36799 0.37174 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37255 0.37399 0.37501 Eigenvalues --- 0.54036 0.61786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.06285412D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72152 0.20034 0.08201 -0.00037 -0.00350 Iteration 1 RMS(Cart)= 0.00018286 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 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 0.00002 0.00002 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85208 0.00000 0.00002 -0.00004 -0.00002 2.85207 R6 2.05359 0.00000 0.00000 0.00000 -0.00001 2.05358 R7 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R8 2.93513 0.00003 0.00000 0.00007 0.00008 2.93521 R9 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R10 2.05446 0.00000 -0.00001 0.00000 -0.00001 2.05445 R11 2.85059 -0.00001 0.00000 -0.00003 -0.00003 2.85055 R12 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R13 2.48746 0.00000 0.00000 0.00001 0.00001 2.48746 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 A2 2.12547 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.12658 0.00000 0.00001 -0.00001 0.00000 2.12658 A4 2.08869 0.00000 0.00000 -0.00001 -0.00001 2.08868 A5 2.18217 0.00000 0.00000 0.00001 0.00001 2.18218 A6 2.01232 0.00000 0.00000 -0.00001 -0.00001 2.01231 A7 1.90357 0.00000 -0.00005 0.00005 0.00000 1.90357 A8 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A9 1.95245 0.00000 0.00003 -0.00003 0.00000 1.95244 A10 1.88280 0.00000 -0.00004 0.00003 -0.00001 1.88278 A11 1.89296 0.00000 0.00005 -0.00005 0.00000 1.89296 A12 1.90571 0.00000 0.00002 -0.00001 0.00000 1.90571 A13 1.90798 0.00000 0.00004 -0.00002 0.00003 1.90801 A14 1.89615 0.00000 0.00004 -0.00004 0.00000 1.89615 A15 1.95081 0.00000 0.00000 0.00000 0.00000 1.95082 A16 1.87680 0.00000 -0.00003 0.00002 -0.00001 1.87679 A17 1.91539 0.00000 -0.00001 0.00003 0.00002 1.91541 A18 1.91512 0.00000 -0.00005 0.00000 -0.00004 1.91507 A19 2.01668 0.00000 0.00000 -0.00001 -0.00001 2.01667 A20 2.17352 0.00000 -0.00001 0.00001 0.00001 2.17352 A21 2.09288 0.00000 0.00000 0.00000 0.00000 2.09288 A22 2.12862 0.00000 -0.00001 0.00002 0.00001 2.12863 A23 2.12541 0.00000 0.00001 -0.00001 0.00000 2.12540 A24 2.02915 0.00000 0.00000 0.00000 -0.00001 2.02915 D1 -3.14146 0.00000 0.00000 -0.00006 -0.00005 -3.14151 D2 -0.00581 0.00000 0.00000 -0.00007 -0.00007 -0.00588 D3 0.00340 0.00000 -0.00002 -0.00003 -0.00006 0.00334 D4 3.13905 0.00000 -0.00003 -0.00005 -0.00008 3.13897 D5 2.14333 0.00000 0.00004 0.00005 0.00009 2.14342 D6 0.07873 0.00000 0.00012 -0.00002 0.00010 0.07883 D7 -2.04583 0.00000 0.00009 0.00000 0.00009 -2.04574 D8 -1.00397 0.00000 0.00003 0.00004 0.00007 -1.00390 D9 -3.06857 0.00000 0.00011 -0.00003 0.00008 -3.06849 D10 1.09006 0.00000 0.00008 -0.00001 0.00007 1.09013 D11 -2.97748 0.00000 -0.00014 -0.00010 -0.00024 -2.97772 D12 -0.93413 0.00000 -0.00013 -0.00010 -0.00023 -0.93436 D13 1.18160 0.00000 -0.00016 -0.00012 -0.00028 1.18132 D14 -0.87725 0.00000 -0.00015 -0.00009 -0.00024 -0.87749 D15 1.16610 0.00000 -0.00014 -0.00009 -0.00023 1.16587 D16 -3.00135 0.00000 -0.00017 -0.00011 -0.00028 -3.00164 D17 1.17021 0.00000 -0.00016 -0.00009 -0.00025 1.16996 D18 -3.06962 0.00000 -0.00016 -0.00009 -0.00025 -3.06987 D19 -0.95390 0.00000 -0.00018 -0.00011 -0.00029 -0.95419 D20 -1.01612 0.00000 0.00011 0.00000 0.00011 -1.01600 D21 2.10917 0.00000 0.00010 -0.00004 0.00006 2.10923 D22 -3.13595 0.00000 0.00006 0.00000 0.00007 -3.13588 D23 -0.01066 0.00000 0.00005 -0.00004 0.00001 -0.01065 D24 1.08859 0.00000 0.00014 -0.00005 0.00009 1.08868 D25 -2.06931 0.00000 0.00013 -0.00009 0.00004 -2.06928 D26 0.01121 0.00001 0.00006 0.00011 0.00018 0.01139 D27 -3.13187 0.00000 0.00006 0.00007 0.00013 -3.13174 D28 3.13583 0.00000 0.00005 0.00007 0.00012 3.13595 D29 -0.00726 0.00000 0.00005 0.00002 0.00007 -0.00718 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-5.502369D-09 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) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -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) 116.3754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7804 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.844 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.673 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0288 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2974 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0666 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2821 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.867 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8763 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4588 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1889 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3193 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6415 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7734 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5328 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7437 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.728 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5472 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5332 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.913 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9612 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7768 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.262 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9925 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3328 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1947 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8544 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8037 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 4.5109 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.2173 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5234 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -175.8162 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4557 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5972 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5216 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7007 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.2629 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 66.8128 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.9649 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 67.0479 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.8764 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.6542 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2193 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8464 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6765 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6108 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3715 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5629 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6423 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.4432 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6697 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738391 3.785821 -1.265276 2 1 0 -3.784417 3.762401 -1.020816 3 1 0 -2.431042 4.530368 -1.974841 4 6 0 -1.881378 2.944402 -0.726184 5 1 0 -0.839771 2.998265 -0.995687 6 6 0 -2.233155 1.874254 0.278254 7 1 0 -1.924949 0.907394 -0.110508 8 1 0 -3.305007 1.843579 0.434608 9 6 0 -1.524817 2.104776 1.641179 10 1 0 -1.669660 1.235044 2.272390 11 1 0 -0.456946 2.207314 1.464870 12 6 0 -2.045727 3.335102 2.341477 13 1 0 -1.952891 4.255056 1.792979 14 6 0 -2.602084 3.335406 3.534426 15 1 0 -2.716368 2.434373 4.109132 16 1 0 -2.966086 4.237602 3.988199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073450 1.825256 0.000000 4 C 1.316465 2.092245 2.092024 0.000000 5 H 2.073085 3.042282 2.416243 1.077255 0.000000 6 C 2.508354 2.767507 3.488630 1.509258 2.197236 7 H 3.206325 3.526662 4.105826 2.128463 2.516524 8 H 2.642530 2.455600 3.713232 2.141488 3.075131 9 C 3.570176 3.865195 4.447510 2.537029 2.867171 10 H 4.490404 4.658856 5.429349 3.458059 3.804995 11 H 3.892348 4.434973 4.596221 2.715330 2.612756 12 C 3.700216 3.809284 4.495301 3.096805 3.564331 13 H 3.192196 3.393322 3.808003 2.840618 3.255029 14 C 4.822716 4.725512 5.639965 4.338790 4.872508 15 H 5.541765 5.405622 6.441221 4.933317 5.467976 16 H 5.277779 5.097618 5.994149 5.007431 5.558443 6 7 8 9 10 6 C 0.000000 7 H 1.086712 0.000000 8 H 1.083630 1.754467 0.000000 9 C 1.553206 2.159222 2.166360 0.000000 10 H 2.168569 2.418828 2.534190 1.084362 0.000000 11 H 2.161921 2.515281 3.050441 1.087173 1.751592 12 C 2.534975 3.452620 2.728842 1.508465 2.134583 13 H 2.835694 3.851089 3.080359 2.197725 3.070917 14 C 3.587998 4.431625 3.511199 2.501867 2.621769 15 H 3.901647 4.556684 3.767978 2.760293 2.430557 16 H 4.459405 5.382717 4.298165 3.483490 3.693248 11 12 13 14 15 11 H 0.000000 12 C 2.136486 0.000000 13 H 2.557098 1.075074 0.000000 14 C 3.187047 1.316305 2.073607 0.000000 15 H 3.485493 2.094200 3.043411 1.074807 0.000000 16 H 4.096955 2.091233 2.417822 1.073482 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276072 -0.969643 0.132888 2 1 0 2.043669 -1.402227 1.088576 3 1 0 3.007841 -1.485879 -0.458982 4 6 0 1.697057 0.135509 -0.287185 5 1 0 1.955619 0.539617 -1.251716 6 6 0 0.659599 0.916325 0.482143 7 1 0 1.010004 1.936258 0.615928 8 1 0 0.515298 0.482612 1.464652 9 6 0 -0.702791 0.958089 -0.262571 10 1 0 -1.362683 1.659542 0.235774 11 1 0 -0.535947 1.325862 -1.271953 12 6 0 -1.352568 -0.402160 -0.317154 13 1 0 -0.772913 -1.174226 -0.790124 14 6 0 -2.537901 -0.683443 0.181369 15 1 0 -3.142812 0.061417 0.665597 16 1 0 -2.954888 -1.671038 0.125315 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083805 1.9300470 1.6595242 ********************************************************************** 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 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53743 1.59658 1.63877 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77061 2.01322 2.08156 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195650 0.399409 0.395995 0.541979 -0.041056 -0.078902 2 H 0.399409 0.464954 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395995 -0.021369 0.466345 -0.051579 -0.002096 0.002579 4 C 0.541979 -0.054380 -0.051579 5.288891 0.397756 0.270163 5 H -0.041056 0.002299 -0.002096 0.397756 0.460403 -0.040630 6 C -0.078902 -0.001786 0.002579 0.270163 -0.040630 5.455990 7 H 0.001059 0.000055 -0.000063 -0.048692 -0.000654 0.386854 8 H 0.001850 0.002248 0.000054 -0.048855 0.002209 0.388732 9 C 0.000616 0.000001 -0.000071 -0.091483 0.000037 0.248833 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037515 11 H 0.000181 0.000006 0.000000 -0.001456 0.001979 -0.048722 12 C 0.000110 0.000066 0.000002 -0.000163 0.000154 -0.090474 13 H 0.001673 0.000050 0.000035 0.004259 0.000078 -0.001726 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000540 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000013 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001059 0.001850 0.000616 -0.000048 0.000181 0.000110 2 H 0.000055 0.002248 0.000001 0.000000 0.000006 0.000066 3 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000002 4 C -0.048692 -0.048855 -0.091483 0.003526 -0.001456 -0.000163 5 H -0.000654 0.002209 0.000037 -0.000037 0.001979 0.000154 6 C 0.386854 0.388732 0.248833 -0.037515 -0.048722 -0.090474 7 H 0.503824 -0.021918 -0.044840 -0.002194 -0.000457 0.004086 8 H -0.021918 0.489416 -0.041347 -0.000744 0.003158 -0.000315 9 C -0.044840 -0.041347 5.462641 0.393966 0.383749 0.265665 10 H -0.002194 -0.000744 0.393966 0.491675 -0.023283 -0.050610 11 H -0.000457 0.003158 0.383749 -0.023283 0.514252 -0.048363 12 C 0.004086 -0.000315 0.265665 -0.050610 -0.048363 5.290700 13 H 0.000020 0.000339 -0.039530 0.002173 -0.000048 0.394987 14 C -0.000026 0.000863 -0.080358 0.001973 0.000664 0.544567 15 H -0.000001 0.000046 -0.001840 0.002396 0.000083 -0.054819 16 H 0.000001 -0.000011 0.002671 0.000058 -0.000066 -0.051774 13 14 15 16 1 C 0.001673 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 0.004259 0.000198 -0.000001 0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001726 0.000540 0.000013 -0.000070 7 H 0.000020 -0.000026 -0.000001 0.000001 8 H 0.000339 0.000863 0.000046 -0.000011 9 C -0.039530 -0.080358 -0.001840 0.002671 10 H 0.002173 0.001973 0.002396 0.000058 11 H -0.000048 0.000664 0.000083 -0.000066 12 C 0.394987 0.544567 -0.054819 -0.051774 13 H 0.441881 -0.038970 0.002189 -0.001941 14 C -0.038970 5.195733 0.399797 0.396778 15 H 0.002189 0.399797 0.472544 -0.021971 16 H -0.001941 0.396778 -0.021971 0.467842 Mulliken charges: 1 1 C -0.418569 2 H 0.208444 3 H 0.210167 4 C -0.210163 5 H 0.219559 6 C -0.453878 7 H 0.222946 8 H 0.224275 9 C -0.458709 10 H 0.218663 11 H 0.218323 12 C -0.203819 13 H 0.234532 14 C -0.421818 15 H 0.201566 16 H 0.208482 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000042 4 C 0.009395 6 C -0.006657 9 C -0.021724 12 C 0.030714 14 C -0.011770 Electronic spatial extent (au): = 772.0586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0490 YY= -37.4381 ZZ= -39.2188 XY= -0.8899 XZ= -2.1011 YZ= -0.1633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4638 ZZ= -0.3169 XY= -0.8899 XZ= -2.1011 YZ= -0.1633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7487 YYY= -0.4722 ZZZ= -0.0855 XYY= -0.1315 XXY= -4.9277 XXZ= 1.0528 XZZ= 4.0061 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8791 YYYY= -212.8734 ZZZZ= -90.0067 XXXY= -11.2228 XXXZ= -30.2891 YYYX= 2.8077 YYYZ= 1.4234 ZZZX= -2.5795 ZZZY= -2.9709 XXYY= -148.5355 XXZZ= -145.8831 YYZZ= -50.9558 XXYZ= 1.3002 YYXZ= 0.0233 ZZXY= -3.3534 N-N= 2.176634483814D+02 E-N=-9.735437085912D+02 KE= 2.312810945387D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|ETZ13|18-Jan-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.7383912979,3.7858211425,-1.2652760951|H,-3.784417 0991,3.7624009425,-1.020815877|H,-2.4310424492,4.5303683852,-1.9748406 07|C,-1.8813775032,2.9444016412,-0.7261837436|H,-0.8397708616,2.998264 5697,-0.9956867453|C,-2.2331551361,1.8742535309,0.2782542103|H,-1.9249 493501,0.9073943963,-0.110508252|H,-3.3050072265,1.843579037,0.4346079 913|C,-1.5248167498,2.1047762523,1.6411793259|H,-1.6696601776,1.235043 6228,2.2723896787|H,-0.4569464375,2.2073141979,1.4648698083|C,-2.04572 7497,3.3351023606,2.3414773487|H,-1.9528906367,4.2550564274,1.79297851 94|C,-2.6020838064,3.3354063733,3.5344257017|H,-2.7163677022,2.4343726 165,4.1091318446|H,-2.9660864488,4.237601704,3.9881988712||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.350e-009|RMSF=6.123e-00 6|Dipole=0.06726,-0.0947721,-0.0666849|Quadrupole=0.0694622,0.8427635, -0.9122257,-0.5612716,-1.1645352,-1.1964017|PG=C01 [X(C6H10)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:18:31 2016.