Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5144. 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 12-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.c hk 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 -1.94268 1.30573 0. H -1.40951 0.37803 0. H -3.01268 1.30573 0. C -1.2674 2.48071 0. H -1.80056 3.40841 0. C 0.2726 2.48071 0. H 0.62927 1.4719 0. H 0.62927 2.98511 0.87365 C 0.78593 3.20667 -1.2574 H 0.39712 4.20333 -1.27755 H 0.46216 2.6798 -2.1306 C 2.32486 3.25651 -1.22907 H 2.88745 2.34662 -1.20677 C 2.96903 4.44882 -1.23228 H 2.41274 5.36174 -1.18757 H 4.0376 4.47738 -1.27968 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) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 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) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 57.7373 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -62.2627 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 177.7373 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.7373 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 57.7373 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -62.2627 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.2627 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.7373 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 57.7373 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 4.15 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -175.85 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -175.85 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 4.15 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942675 1.305733 0.000000 2 1 0 -1.409511 0.378028 0.000000 3 1 0 -3.012675 1.305733 0.000000 4 6 0 -1.267401 2.480710 0.000000 5 1 0 -1.800565 3.408415 0.000000 6 6 0 0.272599 2.480710 0.000000 7 1 0 0.629266 1.471904 0.000000 8 1 0 0.629266 2.985113 0.873651 9 6 0 0.785932 3.206673 -1.257405 10 1 0 0.397116 4.203325 -1.277546 11 1 0 0.462156 2.679799 -2.130602 12 6 0 2.324865 3.256505 -1.229070 13 1 0 2.887451 2.346615 -1.206773 14 6 0 2.969032 4.448816 -1.232279 15 1 0 2.412735 5.361743 -1.187574 16 1 0 4.037600 4.477378 -1.279680 --------------------------------------------------------------------- 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 2.577303 2.313693 3.645730 2.148263 3.107112 8 H 3.193504 3.422977 4.104549 2.148263 2.616587 9 C 3.555269 3.795033 4.429905 2.514809 2.883007 10 H 3.937358 4.419155 4.653476 2.714801 2.663420 11 H 3.494387 3.652500 4.301392 2.751449 3.192217 12 C 4.850569 4.872557 5.814246 3.875157 4.307303 13 H 5.086242 4.878065 6.111565 4.328634 4.955927 14 C 5.960063 6.104217 6.868647 4.831078 5.034878 15 H 6.068867 6.391973 6.877254 4.822249 4.793508 16 H 6.889166 6.936373 7.836025 5.810964 6.071608 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 3.024348 2.483060 1.070000 0.000000 11 H 2.148263 2.454873 3.024348 1.070000 1.747303 12 C 2.514809 2.751449 2.714801 1.540000 2.148263 13 H 2.883007 2.705702 3.136119 2.271265 3.107113 14 C 3.558469 3.981837 3.471581 2.511867 2.584003 15 H 3.780326 4.440939 3.616321 2.701053 2.326531 16 H 4.449662 4.720932 4.298887 3.491208 3.650786 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.447736 2.107479 3.052330 1.070000 0.000000 16 H 4.091352 2.103938 2.422459 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 2.970684 -0.215846 0.142377 2 1 0 2.935067 -1.284737 0.175598 3 1 0 3.885603 0.294173 0.360791 4 6 0 1.860989 0.494206 -0.175381 5 1 0 1.896606 1.563097 -0.208602 6 6 0 0.544190 -0.239839 -0.489734 7 1 0 0.696230 -1.295829 -0.408067 8 1 0 0.231098 -0.000452 -1.484504 9 6 0 -0.540813 0.201412 0.510098 10 1 0 -0.664938 1.262827 0.456328 11 1 0 -0.245551 -0.073405 1.501155 12 6 0 -1.872127 -0.489450 0.160935 13 1 0 -1.935348 -1.557576 0.163864 14 6 0 -2.963886 0.250776 -0.150025 15 1 0 -2.890516 1.315996 -0.219486 16 1 0 -3.902476 -0.231652 -0.326689 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5512470 1.3637926 1.3363413 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 212.0227208060 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722378. 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) = -231.683709748 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -- -11.17802 -11.17781 -11.16593 -11.16545 -11.16067 Alpha occ. eigenvalues -- -11.16066 -1.09397 -1.04185 -0.96996 -0.85854 Alpha occ. eigenvalues -- -0.76808 -0.75483 -0.65825 -0.63437 -0.60919 Alpha occ. eigenvalues -- -0.56108 -0.55894 -0.52908 -0.50892 -0.49078 Alpha occ. eigenvalues -- -0.45782 -0.36179 -0.34509 Alpha virt. eigenvalues -- 0.18019 0.18482 0.28463 0.28783 0.30325 Alpha virt. eigenvalues -- 0.32268 0.33219 0.34441 0.37072 0.37608 Alpha virt. eigenvalues -- 0.38841 0.39022 0.43579 0.49856 0.51821 Alpha virt. eigenvalues -- 0.57695 0.58749 0.86388 0.91603 0.93898 Alpha virt. eigenvalues -- 0.95194 0.98236 0.99445 1.00057 1.02437 Alpha virt. eigenvalues -- 1.09277 1.09507 1.10168 1.10361 1.12000 Alpha virt. eigenvalues -- 1.19354 1.22453 1.26886 1.30692 1.33061 Alpha virt. eigenvalues -- 1.37146 1.38280 1.39321 1.40101 1.41189 Alpha virt. eigenvalues -- 1.43232 1.46797 1.62199 1.66512 1.73808 Alpha virt. eigenvalues -- 1.77180 1.78631 1.99024 2.14108 2.21469 Alpha virt. eigenvalues -- 2.51421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212273 0.399773 0.393267 0.536245 -0.038246 -0.085116 2 H 0.399773 0.462769 -0.019059 -0.053076 0.001950 -0.002114 3 H 0.393267 -0.019059 0.466512 -0.051700 -0.001249 0.002747 4 C 0.536245 -0.053076 -0.051700 5.283247 0.397079 0.281541 5 H -0.038246 0.001950 -0.001249 0.397079 0.446372 -0.031923 6 C -0.085116 -0.002114 0.002747 0.281541 -0.031923 5.464620 7 H 0.001006 0.002117 0.000096 -0.045945 0.001701 0.393492 8 H 0.000787 0.000095 -0.000061 -0.044932 0.000042 0.382765 9 C 0.001730 0.000079 -0.000081 -0.086382 -0.000484 0.223054 10 H 0.000153 0.000002 0.000000 -0.000768 0.001273 -0.045373 11 H 0.000758 0.000047 -0.000008 0.000969 0.000219 -0.048072 12 C -0.000073 -0.000002 0.000001 0.004876 -0.000025 -0.087434 13 H 0.000002 0.000000 0.000000 -0.000030 0.000000 -0.000150 14 C 0.000000 0.000000 0.000000 -0.000081 0.000002 0.001753 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000114 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000080 7 8 9 10 11 12 1 C 0.001006 0.000787 0.001730 0.000153 0.000758 -0.000073 2 H 0.002117 0.000095 0.000079 0.000002 0.000047 -0.000002 3 H 0.000096 -0.000061 -0.000081 0.000000 -0.000008 0.000001 4 C -0.045945 -0.044932 -0.086382 -0.000768 0.000969 0.004876 5 H 0.001701 0.000042 -0.000484 0.001273 0.000219 -0.000025 6 C 0.393492 0.382765 0.223054 -0.045373 -0.048072 -0.087434 7 H 0.491584 -0.021603 -0.045255 0.002966 -0.001176 -0.000294 8 H -0.021603 0.494543 -0.048385 -0.000823 0.003363 0.000534 9 C -0.045255 -0.048385 5.462450 0.393832 0.383420 0.281344 10 H 0.002966 -0.000823 0.393832 0.491095 -0.021657 -0.046230 11 H -0.001176 0.003363 0.383420 -0.021657 0.492661 -0.044484 12 C -0.000294 0.000534 0.281344 -0.046230 -0.044484 5.283251 13 H 0.001141 0.000242 -0.032023 0.001716 -0.000127 0.396941 14 C 0.000120 0.000772 -0.083639 0.001090 0.000645 0.536383 15 H 0.000001 0.000054 -0.002060 0.002096 0.000072 -0.053209 16 H 0.000001 -0.000008 0.002702 0.000091 -0.000059 -0.051735 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000030 -0.000081 -0.000003 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000150 0.001753 0.000114 -0.000080 7 H 0.001141 0.000120 0.000001 0.000001 8 H 0.000242 0.000772 0.000054 -0.000008 9 C -0.032023 -0.083639 -0.002060 0.002702 10 H 0.001716 0.001090 0.002096 0.000091 11 H -0.000127 0.000645 0.000072 -0.000059 12 C 0.396941 0.536383 -0.053209 -0.051735 13 H 0.447613 -0.038941 0.001989 -0.001293 14 C -0.038941 5.212329 0.399464 0.393429 15 H 0.001989 0.399464 0.463385 -0.019100 16 H -0.001293 0.393429 -0.019100 0.466149 Mulliken charges: 1 1 C -0.422559 2 H 0.207419 3 H 0.209534 4 C -0.221041 5 H 0.223289 6 C -0.449824 7 H 0.220049 8 H 0.232617 9 C -0.450303 10 H 0.220538 11 H 0.233428 12 C -0.219843 13 H 0.222921 14 C -0.423324 15 H 0.207196 16 H 0.209903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005606 4 C 0.002248 6 C 0.002842 9 C 0.003662 12 C 0.003079 14 C -0.006225 Electronic spatial extent (au): = 913.4357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -0.0085 Z= 0.0072 Tot= 0.0112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4673 YY= -35.7903 ZZ= -42.3021 XY= 0.3143 XZ= 1.4274 YZ= -0.4868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2807 YY= 3.3962 ZZ= -3.1155 XY= 0.3143 XZ= 1.4274 YZ= -0.4868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3543 YYY= 0.0568 ZZZ= 0.1078 XYY= 0.1121 XXY= -0.1565 XXZ= 0.2898 XZZ= 0.0634 YZZ= -0.0289 YYZ= -0.1218 XYZ= 0.1566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.4185 YYYY= -96.0926 ZZZZ= -83.5195 XXXY= 9.9072 XXXZ= 30.8998 YYYX= -0.4947 YYYZ= -1.2043 ZZZX= 0.4839 ZZZY= -1.0143 XXYY= -183.6023 XXZZ= -220.6479 YYZZ= -33.9718 XXYZ= -0.6668 YYXZ= 0.8941 ZZXY= -0.3071 N-N= 2.120227208060D+02 E-N=-9.621084410081D+02 KE= 2.311177714305D+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 0.018863888 0.050684472 -0.000856950 2 1 -0.002901727 -0.003656720 0.000328427 3 1 -0.002317915 -0.005502309 -0.000414499 4 6 -0.003842930 -0.059164915 0.004509836 5 1 0.001996335 0.004505197 0.000058211 6 6 -0.030816682 0.012812061 -0.010778920 7 1 0.002439176 -0.008790696 0.002477049 8 1 0.005551699 0.004548598 0.008085522 9 6 0.030936318 -0.011339794 0.014675341 10 1 -0.002432324 0.008794633 -0.002584392 11 1 -0.004998758 -0.004450120 -0.008279199 12 6 0.003093827 0.057779458 -0.005416208 13 1 -0.002023276 -0.004963958 -0.002861095 14 6 -0.018465606 -0.050604940 0.000914270 15 1 0.002628282 0.003929879 -0.003442978 16 1 0.002289694 0.005419155 0.003585588 ------------------------------------------------------------------- Cartesian Forces: Max 0.059164915 RMS 0.018190127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042801846 RMS 0.009122243 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=-1.54931227D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03933612 RMS(Int)= 0.00124104 Iteration 2 RMS(Cart)= 0.00160944 RMS(Int)= 0.00013459 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00013458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00172 0.00000 0.00445 0.00445 2.02645 R2 2.02201 0.00232 0.00000 0.00598 0.00598 2.02798 R3 2.56096 -0.04280 0.00000 -0.07715 -0.07715 2.48381 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02951 R5 2.91018 -0.01180 0.00000 -0.03924 -0.03924 2.87094 R6 2.02201 0.00910 0.00000 0.02347 0.02347 2.04548 R7 2.02201 0.01060 0.00000 0.02733 0.02733 2.04933 R8 2.91018 0.00861 0.00000 0.02864 0.02864 2.93882 R9 2.02201 0.00912 0.00000 0.02353 0.02353 2.04554 R10 2.02201 0.01046 0.00000 0.02697 0.02697 2.04898 R11 2.91018 -0.01223 0.00000 -0.04066 -0.04066 2.86951 R12 2.02201 0.00310 0.00000 0.00799 0.00799 2.03000 R13 2.56096 -0.04274 0.00000 -0.07704 -0.07704 2.48392 R14 2.02201 0.00184 0.00000 0.00475 0.00475 2.02676 R15 2.02201 0.00227 0.00000 0.00586 0.00586 2.02787 A1 2.09241 -0.00663 0.00000 -0.03779 -0.03779 2.05462 A2 2.09836 0.00214 0.00000 0.01219 0.01219 2.11054 A3 2.09241 0.00449 0.00000 0.02560 0.02560 2.11802 A4 2.09836 -0.00410 0.00000 -0.01158 -0.01163 2.08672 A5 2.09241 0.01624 0.00000 0.06896 0.06891 2.16132 A6 2.09241 -0.01214 0.00000 -0.05738 -0.05743 2.03498 A7 1.91063 -0.00383 0.00000 -0.01837 -0.01861 1.89202 A8 1.91063 -0.00072 0.00000 0.00596 0.00596 1.91659 A9 1.91063 0.00820 0.00000 0.04015 0.04001 1.95064 A10 1.91063 0.00018 0.00000 -0.01667 -0.01675 1.89388 A11 1.91063 -0.00032 0.00000 0.00504 0.00506 1.91569 A12 1.91063 -0.00351 0.00000 -0.01611 -0.01636 1.89428 A13 1.91063 -0.00048 0.00000 0.00692 0.00687 1.91750 A14 1.91063 -0.00354 0.00000 -0.01629 -0.01641 1.89422 A15 1.91063 0.00929 0.00000 0.04512 0.04496 1.95559 A16 1.91063 0.00027 0.00000 -0.01756 -0.01769 1.89295 A17 1.91063 -0.00397 0.00000 -0.01699 -0.01742 1.89321 A18 1.91063 -0.00157 0.00000 -0.00120 -0.00120 1.90944 A19 2.09241 -0.01175 0.00000 -0.05630 -0.05636 2.03606 A20 2.09836 0.01469 0.00000 0.06238 0.06231 2.16067 A21 2.09241 -0.00294 0.00000 -0.00608 -0.00615 2.08627 A22 2.09836 0.00224 0.00000 0.01278 0.01278 2.11114 A23 2.09241 0.00438 0.00000 0.02494 0.02494 2.11735 A24 2.09241 -0.00662 0.00000 -0.03772 -0.03772 2.05469 D1 3.14159 0.00001 0.00000 -0.00306 -0.00320 3.13840 D2 0.00000 0.00056 0.00000 0.01662 0.01676 0.01676 D3 0.00000 0.00009 0.00000 -0.00125 -0.00139 -0.00139 D4 3.14159 0.00064 0.00000 0.01842 0.01857 -3.12303 D5 0.00000 -0.00216 0.00000 -0.04076 -0.04056 -0.04056 D6 -2.09440 0.00041 0.00000 -0.01275 -0.01254 -2.10693 D7 2.09440 0.00013 0.00000 -0.02125 -0.02138 2.07302 D8 3.14159 -0.00162 0.00000 -0.02116 -0.02115 3.12045 D9 1.04720 0.00095 0.00000 0.00686 0.00687 1.05407 D10 -1.04720 0.00067 0.00000 -0.00165 -0.00196 -1.04916 D11 1.00771 -0.00013 0.00000 0.00094 0.00067 1.00837 D12 -1.08669 0.00200 0.00000 0.02818 0.02799 -1.05870 D13 3.10210 0.00041 0.00000 0.01199 0.01203 3.11413 D14 3.10210 0.00001 0.00000 0.00611 0.00606 3.10816 D15 1.00771 0.00214 0.00000 0.03335 0.03338 1.04109 D16 -1.08669 0.00055 0.00000 0.01717 0.01742 -1.06927 D17 -1.08669 -0.00212 0.00000 -0.02108 -0.02115 -1.10783 D18 3.10210 0.00001 0.00000 0.00616 0.00618 3.10828 D19 1.00771 -0.00158 0.00000 -0.01003 -0.00979 0.99792 D20 1.04720 -0.00091 0.00000 -0.00872 -0.00843 1.03877 D21 -2.09440 -0.00032 0.00000 0.01278 0.01284 -2.08156 D22 3.14159 0.00176 0.00000 0.01698 0.01696 -3.12464 D23 0.00000 0.00236 0.00000 0.03848 0.03822 0.03822 D24 -1.04720 -0.00130 0.00000 -0.01566 -0.01557 -1.06277 D25 2.09440 -0.00070 0.00000 0.00584 0.00569 2.10009 D26 0.07243 -0.00327 0.00000 -0.08107 -0.08124 -0.00881 D27 -3.06916 -0.00342 0.00000 -0.08466 -0.08483 3.12919 D28 -3.06916 -0.00268 0.00000 -0.05956 -0.05939 -3.12855 D29 0.07243 -0.00283 0.00000 -0.06315 -0.06298 0.00945 Item Value Threshold Converged? Maximum Force 0.042802 0.000450 NO RMS Force 0.009122 0.000300 NO Maximum Displacement 0.125621 0.001800 NO RMS Displacement 0.039111 0.001200 NO Predicted change in Energy=-8.318593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952437 1.306697 0.000951 2 1 0 -1.460935 0.353633 -0.005077 3 1 0 -3.025530 1.315037 -0.008095 4 6 0 -1.259954 2.423744 0.016851 5 1 0 -1.774768 3.366281 0.019627 6 6 0 0.258280 2.478036 0.006813 7 1 0 0.636645 1.464095 0.026701 8 1 0 0.613439 2.995477 0.891217 9 6 0 0.800547 3.217058 -1.249490 10 1 0 0.396379 4.220445 -1.289017 11 1 0 0.473598 2.680220 -2.132983 12 6 0 2.316261 3.308640 -1.246962 13 1 0 2.855198 2.379623 -1.226002 14 6 0 2.980210 4.443059 -1.245449 15 1 0 2.465185 5.383784 -1.254049 16 1 0 4.053074 4.461368 -1.232311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072353 0.000000 3 H 1.073163 1.836372 0.000000 4 C 1.314374 2.079960 2.084973 0.000000 5 H 2.067317 3.029051 2.402660 1.073973 0.000000 6 C 2.501867 2.732934 3.483704 1.519237 2.218654 7 H 2.593990 2.373600 3.665372 2.125584 3.071363 8 H 3.198167 3.476451 4.107887 2.144993 2.569182 9 C 3.576591 3.855135 4.449450 2.545316 2.874921 10 H 3.958647 4.477762 4.668149 2.770716 2.675075 11 H 3.510824 3.699109 4.315411 2.773584 3.187407 12 C 4.877176 4.953943 5.834722 3.894814 4.283001 13 H 5.076410 4.921819 6.099148 4.298966 4.895066 14 C 5.976729 6.163254 6.883638 4.863129 5.036833 15 H 6.141095 6.502059 6.946586 4.924803 4.865159 16 H 6.894857 6.984546 7.842496 5.825855 6.060554 6 7 8 9 10 6 C 0.000000 7 H 1.082419 0.000000 8 H 1.084460 1.758709 0.000000 9 C 1.555154 2.174490 2.160262 0.000000 10 H 2.175830 3.063708 2.510196 1.082451 0.000000 11 H 2.160085 2.483903 3.043801 1.084274 1.757992 12 C 2.548949 2.801013 2.751269 1.518481 2.125819 13 H 2.876370 2.707293 3.144420 2.218883 3.072196 14 C 3.583069 3.998110 3.501777 2.500805 2.593769 15 H 3.860515 4.510858 3.706095 2.732351 2.373719 16 H 4.457522 4.716009 4.299918 3.482461 3.665062 11 12 13 14 15 11 H 0.000000 12 C 2.139007 0.000000 13 H 2.566123 1.074227 0.000000 14 C 3.190364 1.314434 2.067311 0.000000 15 H 3.471052 2.080493 3.029501 1.072514 0.000000 16 H 4.098335 2.084590 2.401793 1.073101 1.836495 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 2.979488 -0.190950 0.154565 2 1 0 2.995173 -1.260748 0.226879 3 1 0 3.887583 0.337529 0.373086 4 6 0 1.882620 0.446881 -0.188407 5 1 0 1.890782 1.518986 -0.251188 6 6 0 0.561776 -0.241876 -0.486848 7 1 0 0.708299 -1.311345 -0.406858 8 1 0 0.247910 -0.012114 -1.499148 9 6 0 -0.558434 0.210074 0.492629 10 1 0 -0.683152 1.283951 0.438484 11 1 0 -0.259498 -0.050354 1.501818 12 6 0 -1.890986 -0.445625 0.176164 13 1 0 -1.919835 -1.518963 0.208969 14 6 0 -2.975158 0.222016 -0.150278 15 1 0 -2.968887 1.293277 -0.201726 16 1 0 -3.894206 -0.283329 -0.377268 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2754612 1.3473902 1.3258882 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 212.5992352997 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012588 0.000727 -0.000946 Ang= 1.45 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=4722264. 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) = -231.691891219 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000737540 0.001580488 -0.000404519 2 1 -0.001835229 -0.002654142 -0.000108313 3 1 0.000027443 -0.002212572 0.000380907 4 6 0.006459741 0.000522790 -0.001497321 5 1 0.000572092 0.002532341 0.000377651 6 6 -0.006139730 0.002770329 -0.001763141 7 1 0.003137116 -0.000311253 0.000599287 8 1 0.000719387 -0.000167520 0.000579637 9 6 0.006305034 -0.002787271 0.001219841 10 1 -0.002892191 0.000270312 -0.000357329 11 1 -0.001616818 0.000190962 -0.000606102 12 6 -0.006008405 -0.000549265 0.002300294 13 1 -0.000621409 -0.002437340 -0.000763518 14 6 0.000853142 -0.001579220 0.000527752 15 1 0.001795763 0.002554627 -0.000299975 16 1 -0.000018394 0.002276733 -0.000185151 ------------------------------------------------------------------- Cartesian Forces: Max 0.006459741 RMS 0.002314865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483554 RMS 0.001768759 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= -8.18D-03 DEPred=-8.32D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1527D-01 Trust test= 9.84D-01 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01257 Eigenvalues --- 0.02678 0.02681 0.02681 0.02789 0.04048 Eigenvalues --- 0.04084 0.05294 0.05339 0.09048 0.09127 Eigenvalues --- 0.12666 0.12793 0.14693 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16035 0.20776 0.21997 Eigenvalues --- 0.22001 0.23027 0.27645 0.28519 0.28944 Eigenvalues --- 0.36651 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37404 Eigenvalues --- 0.53930 0.60087 RFO step: Lambda=-1.20462365D-03 EMin= 2.36760939D-03 Quartic linear search produced a step of 0.03552. Iteration 1 RMS(Cart)= 0.03352480 RMS(Int)= 0.00054051 Iteration 2 RMS(Cart)= 0.00068391 RMS(Int)= 0.00005354 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02645 0.00152 0.00016 0.00434 0.00450 2.03096 R2 2.02798 -0.00005 0.00021 0.00005 0.00027 2.02825 R3 2.48381 0.00414 -0.00274 0.00544 0.00270 2.48650 R4 2.02951 0.00195 0.00027 0.00563 0.00590 2.03541 R5 2.87094 -0.00448 -0.00139 -0.01739 -0.01878 2.85216 R6 2.04548 0.00140 0.00083 0.00461 0.00544 2.05092 R7 2.04933 0.00063 0.00097 0.00259 0.00357 2.05290 R8 2.93882 -0.00323 0.00102 -0.01080 -0.00978 2.92903 R9 2.04554 0.00134 0.00084 0.00446 0.00529 2.05083 R10 2.04898 0.00089 0.00096 0.00330 0.00426 2.05324 R11 2.86951 -0.00397 -0.00144 -0.01559 -0.01703 2.85248 R12 2.03000 0.00178 0.00028 0.00518 0.00547 2.03546 R13 2.48392 0.00414 -0.00274 0.00544 0.00270 2.48662 R14 2.02676 0.00138 0.00017 0.00397 0.00414 2.03090 R15 2.02787 0.00002 0.00021 0.00023 0.00044 2.02831 A1 2.05462 -0.00342 -0.00134 -0.02297 -0.02433 2.03029 A2 2.11054 0.00236 0.00043 0.01546 0.01587 2.12642 A3 2.11802 0.00106 0.00091 0.00753 0.00842 2.12644 A4 2.08672 0.00037 -0.00041 0.00450 0.00404 2.09076 A5 2.16132 0.00274 0.00245 0.01490 0.01731 2.17863 A6 2.03498 -0.00310 -0.00204 -0.01910 -0.02119 2.01379 A7 1.89202 0.00260 -0.00066 0.02493 0.02426 1.91628 A8 1.91659 0.00057 0.00021 0.00229 0.00248 1.91907 A9 1.95064 -0.00236 0.00142 -0.00782 -0.00640 1.94425 A10 1.89388 -0.00097 -0.00060 -0.01155 -0.01224 1.88164 A11 1.91569 -0.00066 0.00018 -0.00675 -0.00658 1.90911 A12 1.89428 0.00083 -0.00058 -0.00141 -0.00201 1.89226 A13 1.91750 -0.00055 0.00024 -0.00862 -0.00835 1.90915 A14 1.89422 0.00066 -0.00058 -0.00253 -0.00311 1.89111 A15 1.95559 -0.00301 0.00160 -0.01077 -0.00914 1.94645 A16 1.89295 -0.00105 -0.00063 -0.01165 -0.01246 1.88049 A17 1.89321 0.00270 -0.00062 0.02378 0.02311 1.91632 A18 1.90944 0.00128 -0.00004 0.00962 0.00953 1.91897 A19 2.03606 -0.00325 -0.00200 -0.01978 -0.02187 2.01419 A20 2.16067 0.00294 0.00221 0.01566 0.01778 2.17845 A21 2.08627 0.00032 -0.00022 0.00459 0.00428 2.09054 A22 2.11114 0.00224 0.00045 0.01477 0.01519 2.12632 A23 2.11735 0.00119 0.00089 0.00833 0.00918 2.12653 A24 2.05469 -0.00343 -0.00134 -0.02305 -0.02442 2.03027 D1 3.13840 0.00005 -0.00011 0.00701 0.00696 -3.13783 D2 0.01676 -0.00016 0.00060 -0.01130 -0.01077 0.00599 D3 -0.00139 -0.00024 -0.00005 -0.00377 -0.00376 -0.00515 D4 -3.12303 -0.00046 0.00066 -0.02208 -0.02148 3.13867 D5 -0.04056 0.00037 -0.00144 -0.03826 -0.03972 -0.08028 D6 -2.10693 -0.00032 -0.00045 -0.04032 -0.04083 -2.14776 D7 2.07302 -0.00021 -0.00076 -0.03499 -0.03579 2.03723 D8 3.12045 0.00013 -0.00075 -0.05631 -0.05700 3.06345 D9 1.05407 -0.00056 0.00024 -0.05837 -0.05810 0.99597 D10 -1.04916 -0.00045 -0.00007 -0.05303 -0.05307 -1.10223 D11 1.00837 -0.00117 0.00002 0.00271 0.00275 1.01112 D12 -1.05870 0.00003 0.00099 0.02328 0.02426 -1.03444 D13 3.11413 -0.00011 0.00043 0.01977 0.02020 3.13433 D14 3.10816 0.00012 0.00022 0.02443 0.02464 3.13280 D15 1.04109 0.00132 0.00119 0.04500 0.04615 1.08724 D16 -1.06927 0.00118 0.00062 0.04149 0.04210 -1.02717 D17 -1.10783 -0.00094 -0.00075 0.00576 0.00503 -1.10280 D18 3.10828 0.00026 0.00022 0.02633 0.02654 3.13482 D19 0.99792 0.00012 -0.00035 0.02281 0.02248 1.02040 D20 1.03877 0.00052 -0.00030 0.05837 0.05802 1.09679 D21 -2.08156 0.00017 0.00046 0.03233 0.03287 -2.04869 D22 -3.12464 -0.00026 0.00060 0.05682 0.05728 -3.06735 D23 0.03822 -0.00061 0.00136 0.03078 0.03213 0.07035 D24 -1.06277 0.00077 -0.00055 0.06201 0.06145 -1.00132 D25 2.10009 0.00042 0.00020 0.03597 0.03629 2.13638 D26 -0.00881 -0.00011 -0.00289 0.00344 0.00065 -0.00816 D27 3.12919 0.00031 -0.00301 0.01913 0.01622 -3.13777 D28 -3.12855 -0.00043 -0.00211 -0.02304 -0.02524 3.12939 D29 0.00945 -0.00001 -0.00224 -0.00734 -0.00967 -0.00023 Item Value Threshold Converged? Maximum Force 0.004484 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.105194 0.001800 NO RMS Displacement 0.033623 0.001200 NO Predicted change in Energy=-6.439189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940013 1.302149 -0.018049 2 1 0 -1.462418 0.339626 -0.040625 3 1 0 -3.013313 1.301027 -0.015344 4 6 0 -1.247025 2.420203 0.014441 5 1 0 -1.759773 3.367078 0.039951 6 6 0 0.260140 2.500365 0.016668 7 1 0 0.681245 1.501488 0.069496 8 1 0 0.600823 3.051143 0.888865 9 6 0 0.790250 3.215688 -1.252083 10 1 0 0.362235 4.211308 -1.309665 11 1 0 0.454718 2.660104 -2.123453 12 6 0 2.296983 3.306400 -1.247943 13 1 0 2.816745 2.363136 -1.264974 14 6 0 2.981949 4.429784 -1.229764 15 1 0 2.497400 5.389038 -1.223660 16 1 0 4.055246 4.438660 -1.231136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074736 0.000000 3 H 1.073304 1.824886 0.000000 4 C 1.315801 2.092421 2.091224 0.000000 5 H 2.073592 3.043087 2.417228 1.077095 0.000000 6 C 2.505514 2.763924 3.486393 1.509297 2.198132 7 H 2.630284 2.440766 3.700965 2.136655 3.072437 8 H 3.215170 3.531747 4.116125 2.139449 2.528415 9 C 3.555110 3.848880 4.434247 2.527325 2.862672 10 H 3.928336 4.464273 4.641048 2.747914 2.652755 11 H 3.465762 3.660355 4.280007 2.743005 3.175548 12 C 4.845802 4.938871 5.808620 3.865094 4.256716 13 H 5.030632 4.889259 6.056338 4.260796 4.863666 14 C 5.956179 6.155959 6.870743 4.844655 5.022495 15 H 6.151974 6.525050 6.967052 4.936354 4.879401 16 H 6.874039 6.975959 7.828629 5.808590 6.048008 6 7 8 9 10 6 C 0.000000 7 H 1.085299 0.000000 8 H 1.086347 1.754783 0.000000 9 C 1.549978 2.167242 2.155601 0.000000 10 H 2.167235 3.057282 2.497286 1.085252 0.000000 11 H 2.154877 2.490529 3.041105 1.086527 1.754149 12 C 2.529360 2.757528 2.740085 1.509467 2.136801 13 H 2.863156 2.661505 3.165862 2.198566 3.072841 14 C 3.561530 3.944139 3.472607 2.505608 2.630023 15 H 3.858520 4.481486 3.677705 2.763804 2.439953 16 H 4.440364 4.658595 4.283999 3.486589 3.700836 11 12 13 14 15 11 H 0.000000 12 C 2.139662 0.000000 13 H 2.530681 1.077120 0.000000 14 C 3.212062 1.315865 2.073539 0.000000 15 H 3.525514 2.092400 3.042987 1.074706 0.000000 16 H 4.113793 2.091360 2.417195 1.073335 1.824872 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 2.966541 -0.204859 0.153745 2 1 0 2.994880 -1.278072 0.203425 3 1 0 3.882599 0.306502 0.380303 4 6 0 1.871634 0.445984 -0.176277 5 1 0 1.881169 1.522182 -0.219187 6 6 0 0.550775 -0.203152 -0.510841 7 1 0 0.662915 -1.282624 -0.517169 8 1 0 0.227596 0.103155 -1.501740 9 6 0 -0.548399 0.193904 0.507293 10 1 0 -0.654352 1.273895 0.520133 11 1 0 -0.227199 -0.119098 1.496940 12 6 0 -1.873242 -0.445791 0.169548 13 1 0 -1.888274 -1.522309 0.202269 14 6 0 -2.967358 0.213810 -0.145634 15 1 0 -2.992419 1.287753 -0.177450 16 1 0 -3.886631 -0.290761 -0.374526 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1766785 1.3575141 1.3385803 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 212.9937694146 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.019917 -0.000905 -0.000129 Ang= -2.28 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=4722238. 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) = -231.692486384 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.000245949 -0.000224677 0.000096391 2 1 -0.000044742 0.000075394 0.000042249 3 1 -0.000063710 -0.000055376 -0.000505134 4 6 0.000570994 0.000646277 0.001391875 5 1 -0.000206383 -0.000214807 -0.000190042 6 6 -0.000297107 -0.000936259 0.000204637 7 1 0.000135159 0.000410008 0.000305864 8 1 -0.000298541 -0.000320050 -0.000316345 9 6 0.000322094 0.000906313 -0.000439932 10 1 -0.000054417 -0.000319634 -0.000214299 11 1 0.000345954 0.000361082 0.000376356 12 6 -0.000626242 -0.000690287 -0.001754685 13 1 0.000169895 0.000205648 0.000553414 14 6 0.000214212 0.000164186 -0.000239630 15 1 0.000041391 -0.000057315 0.000264645 16 1 0.000037393 0.000049498 0.000424635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754685 RMS 0.000482012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282603 RMS 0.000280878 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= -5.95D-04 DEPred=-6.44D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4853D-01 6.1721D-01 Trust test= 9.24D-01 RLast= 2.06D-01 DXMaxT set to 6.17D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01262 0.01362 Eigenvalues --- 0.02681 0.02682 0.02760 0.02779 0.04014 Eigenvalues --- 0.04083 0.05245 0.05368 0.08976 0.09117 Eigenvalues --- 0.12537 0.12634 0.14666 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16105 0.20541 0.21972 Eigenvalues --- 0.22000 0.22962 0.27399 0.28519 0.29676 Eigenvalues --- 0.36985 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37282 0.37424 Eigenvalues --- 0.53930 0.59906 RFO step: Lambda=-1.31932196D-04 EMin= 2.35731314D-03 Quartic linear search produced a step of -0.03417. Iteration 1 RMS(Cart)= 0.01999855 RMS(Int)= 0.00019212 Iteration 2 RMS(Cart)= 0.00033793 RMS(Int)= 0.00004605 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 -0.00009 -0.00015 0.00033 0.00018 2.03113 R2 2.02825 0.00006 -0.00001 0.00018 0.00017 2.02842 R3 2.48650 0.00037 -0.00009 0.00124 0.00115 2.48765 R4 2.03541 -0.00010 -0.00020 0.00048 0.00028 2.03569 R5 2.85216 -0.00002 0.00064 -0.00235 -0.00171 2.85045 R6 2.05092 -0.00031 -0.00019 -0.00018 -0.00037 2.05055 R7 2.05290 -0.00051 -0.00012 -0.00095 -0.00107 2.05182 R8 2.92903 0.00128 0.00033 0.00302 0.00335 2.93239 R9 2.05083 -0.00026 -0.00018 -0.00007 -0.00025 2.05057 R10 2.05324 -0.00059 -0.00015 -0.00108 -0.00123 2.05201 R11 2.85248 -0.00018 0.00058 -0.00267 -0.00209 2.85039 R12 2.03546 -0.00011 -0.00019 0.00039 0.00021 2.03567 R13 2.48662 0.00029 -0.00009 0.00110 0.00101 2.48763 R14 2.03090 -0.00007 -0.00014 0.00034 0.00019 2.03109 R15 2.02831 0.00004 -0.00002 0.00014 0.00012 2.02843 A1 2.03029 -0.00005 0.00083 -0.00326 -0.00246 2.02784 A2 2.12642 -0.00004 -0.00054 0.00178 0.00121 2.12763 A3 2.12644 0.00009 -0.00029 0.00158 0.00127 2.12771 A4 2.09076 -0.00031 -0.00014 -0.00131 -0.00154 2.08922 A5 2.17863 0.00003 -0.00059 0.00211 0.00142 2.18005 A6 2.01379 0.00028 0.00072 -0.00085 -0.00023 2.01356 A7 1.91628 0.00012 -0.00083 0.00566 0.00483 1.92110 A8 1.91907 -0.00024 -0.00008 -0.00246 -0.00254 1.91653 A9 1.94425 0.00017 0.00022 0.00039 0.00060 1.94485 A10 1.88164 -0.00011 0.00042 -0.00387 -0.00344 1.87820 A11 1.90911 -0.00003 0.00022 0.00039 0.00061 1.90972 A12 1.89226 0.00008 0.00007 -0.00033 -0.00026 1.89200 A13 1.90915 0.00002 0.00029 0.00016 0.00045 1.90960 A14 1.89111 0.00019 0.00011 0.00028 0.00038 1.89149 A15 1.94645 -0.00010 0.00031 -0.00149 -0.00118 1.94527 A16 1.88049 -0.00011 0.00043 -0.00288 -0.00245 1.87804 A17 1.91632 0.00019 -0.00079 0.00542 0.00463 1.92095 A18 1.91897 -0.00020 -0.00033 -0.00161 -0.00193 1.91704 A19 2.01419 0.00024 0.00075 -0.00113 -0.00057 2.01362 A20 2.17845 0.00005 -0.00061 0.00230 0.00150 2.17996 A21 2.09054 -0.00028 -0.00015 -0.00105 -0.00138 2.08916 A22 2.12632 -0.00002 -0.00052 0.00185 0.00128 2.12760 A23 2.12653 0.00007 -0.00031 0.00156 0.00119 2.12773 A24 2.03027 -0.00005 0.00083 -0.00322 -0.00244 2.02783 D1 -3.13783 -0.00016 -0.00024 -0.01250 -0.01273 3.13262 D2 0.00599 0.00023 0.00037 0.01446 0.01482 0.02081 D3 -0.00515 0.00024 0.00013 0.00044 0.00058 -0.00457 D4 3.13867 0.00063 0.00073 0.02740 0.02813 -3.11638 D5 -0.08028 -0.00035 0.00136 -0.03927 -0.03792 -0.11820 D6 -2.14776 -0.00015 0.00139 -0.03649 -0.03509 -2.18285 D7 2.03723 -0.00019 0.00122 -0.03468 -0.03346 2.00377 D8 3.06345 0.00002 0.00195 -0.01337 -0.01143 3.05202 D9 0.99597 0.00023 0.00199 -0.01059 -0.00860 0.98737 D10 -1.10223 0.00018 0.00181 -0.00879 -0.00697 -1.10920 D11 1.01112 -0.00017 -0.00009 0.00482 0.00473 1.01585 D12 -1.03444 -0.00017 -0.00083 0.00803 0.00720 -1.02724 D13 3.13433 0.00002 -0.00069 0.01078 0.01009 -3.13876 D14 3.13280 0.00007 -0.00084 0.01246 0.01161 -3.13877 D15 1.08724 0.00008 -0.00158 0.01566 0.01408 1.10133 D16 -1.02717 0.00027 -0.00144 0.01841 0.01698 -1.01020 D17 -1.10280 -0.00003 -0.00017 0.00786 0.00769 -1.09512 D18 3.13482 -0.00003 -0.00091 0.01106 0.01015 -3.13821 D19 1.02040 0.00016 -0.00077 0.01382 0.01305 1.03345 D20 1.09679 -0.00022 -0.00198 0.00976 0.00778 1.10457 D21 -2.04869 0.00030 -0.00112 0.04547 0.04435 -2.00434 D22 -3.06735 -0.00012 -0.00196 0.01268 0.01072 -3.05663 D23 0.07035 0.00039 -0.00110 0.04838 0.04729 0.11764 D24 -1.00132 -0.00026 -0.00210 0.01146 0.00936 -0.99197 D25 2.13638 0.00026 -0.00124 0.04717 0.04592 2.18231 D26 -0.00816 -0.00004 -0.00002 -0.01171 -0.01172 -0.01988 D27 -3.13777 -0.00063 -0.00055 -0.03101 -0.03157 3.11385 D28 3.12939 0.00050 0.00086 0.02546 0.02631 -3.12748 D29 -0.00023 -0.00010 0.00033 0.00615 0.00647 0.00625 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.060354 0.001800 NO RMS Displacement 0.020109 0.001200 NO Predicted change in Energy=-6.765654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930453 1.302138 -0.018591 2 1 0 -1.449489 0.341420 -0.049465 3 1 0 -3.003725 1.295245 -0.033247 4 6 0 -1.242421 2.423397 0.029534 5 1 0 -1.760987 3.367367 0.051024 6 6 0 0.263275 2.513222 0.021668 7 1 0 0.695918 1.520516 0.090976 8 1 0 0.602553 3.080359 0.883155 9 6 0 0.782774 3.213967 -1.261691 10 1 0 0.352293 4.207738 -1.329393 11 1 0 0.440308 2.648350 -2.123042 12 6 0 2.288612 3.300570 -1.271956 13 1 0 2.805194 2.355468 -1.290668 14 6 0 2.979009 4.420395 -1.224548 15 1 0 2.500038 5.382020 -1.191722 16 1 0 4.052289 4.425025 -1.209309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074829 0.000000 3 H 1.073394 1.823648 0.000000 4 C 1.316407 2.093740 2.092573 0.000000 5 H 2.073340 3.043598 2.417683 1.077243 0.000000 6 C 2.506150 2.766829 3.487086 1.508393 2.197284 7 H 2.637711 2.452094 3.708576 2.139189 3.073896 8 H 3.223560 3.547174 4.126944 2.136398 2.522130 9 C 3.544291 3.834582 4.419066 2.528572 2.866613 10 H 3.920669 4.453431 4.628765 2.752029 2.660399 11 H 3.444054 3.632214 4.249647 2.741489 3.176357 12 C 4.833753 4.921834 5.793493 3.864130 4.260750 13 H 5.015380 4.868193 6.037277 4.258020 4.865602 14 C 5.939755 6.134366 6.854113 4.835410 5.020310 15 H 6.136036 6.504704 6.952353 4.924522 4.874380 16 H 6.852988 6.949146 7.808071 5.794411 6.041627 6 7 8 9 10 6 C 0.000000 7 H 1.085104 0.000000 8 H 1.085778 1.751963 0.000000 9 C 1.551752 2.169108 2.156547 0.000000 10 H 2.169026 3.058871 2.495794 1.085117 0.000000 11 H 2.156242 2.497843 3.041410 1.085878 1.751946 12 C 2.528907 2.750063 2.745139 1.508361 2.139062 13 H 2.865042 2.656149 3.178459 2.197280 3.073944 14 C 3.544795 3.918215 3.447557 2.506051 2.637396 15 H 3.834766 4.450998 3.633622 2.766649 2.451674 16 H 4.418928 4.625164 4.252906 3.486995 3.708316 11 12 13 14 15 11 H 0.000000 12 C 2.136813 0.000000 13 H 2.524146 1.077230 0.000000 14 C 3.223730 1.316398 2.073284 0.000000 15 H 3.547224 2.093699 3.043506 1.074809 0.000000 16 H 4.127698 2.092578 2.417630 1.073398 1.823631 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 2.957910 -0.217704 0.147555 2 1 0 2.979426 -1.292187 0.164335 3 1 0 3.872310 0.278569 0.411679 4 6 0 1.870781 0.451453 -0.173859 5 1 0 1.886603 1.528576 -0.171111 6 6 0 0.544113 -0.174495 -0.525130 7 1 0 0.646818 -1.252733 -0.590745 8 1 0 0.213654 0.183709 -1.495388 9 6 0 -0.544176 0.177225 0.523608 10 1 0 -0.648804 1.255421 0.587059 11 1 0 -0.211659 -0.178141 1.494319 12 6 0 -1.870099 -0.451681 0.174954 13 1 0 -1.883009 -1.528823 0.170097 14 6 0 -2.958770 0.215088 -0.146167 15 1 0 -2.981905 1.289475 -0.165391 16 1 0 -3.871994 -0.283177 -0.410625 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9373129 1.3627918 1.3455693 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 213.0785577473 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.017417 -0.000297 0.000330 Ang= -2.00 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=4722238. 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) = -231.692508825 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000156494 0.000032832 -0.000422401 2 1 0.000168043 0.000212191 0.000245309 3 1 -0.000009663 0.000188373 0.000331348 4 6 -0.000472217 -0.000066072 -0.001266965 5 1 -0.000092617 -0.000278857 0.000429245 6 6 0.000539501 -0.000433507 0.001278500 7 1 -0.000279554 0.000091251 -0.000084994 8 1 0.000251608 0.000078865 -0.000184579 9 6 -0.000615952 0.000430216 -0.001399460 10 1 0.000262759 -0.000106026 0.000064247 11 1 -0.000153592 -0.000054034 0.000212635 12 6 0.000456550 0.000049146 0.001635313 13 1 0.000092359 0.000267752 -0.000656213 14 6 -0.000139463 -0.000034859 0.000632693 15 1 -0.000171155 -0.000190017 -0.000415014 16 1 0.000006898 -0.000187254 -0.000399664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635313 RMS 0.000496347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577414 RMS 0.000243652 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= -2.24D-05 DEPred=-6.77D-05 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.22D-01 DXMaxT set to 6.17D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00239 0.01263 0.01750 Eigenvalues --- 0.02644 0.02681 0.02751 0.03576 0.04074 Eigenvalues --- 0.04337 0.05281 0.05370 0.08983 0.09092 Eigenvalues --- 0.12636 0.13017 0.14773 0.15996 0.16000 Eigenvalues --- 0.16000 0.16013 0.16121 0.20166 0.21956 Eigenvalues --- 0.22002 0.23189 0.27294 0.28519 0.29612 Eigenvalues --- 0.36974 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.37347 Eigenvalues --- 0.53930 0.60132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.25782888D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60159 0.39841 Iteration 1 RMS(Cart)= 0.00416931 RMS(Int)= 0.00002508 Iteration 2 RMS(Cart)= 0.00003001 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03113 -0.00012 -0.00007 -0.00025 -0.00032 2.03081 R2 2.02842 0.00000 -0.00007 0.00009 0.00002 2.02844 R3 2.48765 -0.00054 -0.00046 -0.00016 -0.00062 2.48703 R4 2.03569 -0.00019 -0.00011 -0.00035 -0.00047 2.03523 R5 2.85045 0.00024 0.00068 0.00024 0.00092 2.85137 R6 2.05055 -0.00020 0.00015 -0.00067 -0.00052 2.05003 R7 2.05182 -0.00003 0.00043 -0.00068 -0.00025 2.05157 R8 2.93239 0.00026 -0.00133 0.00257 0.00124 2.93363 R9 2.05057 -0.00021 0.00010 -0.00061 -0.00051 2.05006 R10 2.05201 -0.00009 0.00049 -0.00088 -0.00039 2.05162 R11 2.85039 0.00023 0.00083 -0.00003 0.00080 2.85119 R12 2.03567 -0.00018 -0.00008 -0.00036 -0.00044 2.03523 R13 2.48763 -0.00052 -0.00040 -0.00021 -0.00061 2.48702 R14 2.03109 -0.00011 -0.00008 -0.00021 -0.00028 2.03081 R15 2.02843 0.00000 -0.00005 0.00005 0.00000 2.02843 A1 2.02784 0.00031 0.00098 0.00067 0.00164 2.02948 A2 2.12763 -0.00020 -0.00048 -0.00067 -0.00115 2.12648 A3 2.12771 -0.00010 -0.00051 0.00001 -0.00049 2.12722 A4 2.08922 -0.00008 0.00061 -0.00127 -0.00063 2.08858 A5 2.18005 -0.00027 -0.00057 -0.00046 -0.00100 2.17905 A6 2.01356 0.00035 0.00009 0.00175 0.00186 2.01542 A7 1.92110 -0.00008 -0.00192 0.00047 -0.00145 1.91965 A8 1.91653 0.00039 0.00101 0.00078 0.00179 1.91831 A9 1.94485 -0.00038 -0.00024 -0.00065 -0.00088 1.94396 A10 1.87820 0.00001 0.00137 -0.00063 0.00074 1.87895 A11 1.90972 0.00019 -0.00024 0.00057 0.00033 1.91005 A12 1.89200 -0.00012 0.00011 -0.00055 -0.00045 1.89155 A13 1.90960 0.00021 -0.00018 0.00061 0.00043 1.91003 A14 1.89149 -0.00005 -0.00015 0.00012 -0.00004 1.89145 A15 1.94527 -0.00046 0.00047 -0.00171 -0.00124 1.94403 A16 1.87804 0.00000 0.00098 -0.00004 0.00094 1.87897 A17 1.92095 -0.00005 -0.00184 0.00045 -0.00139 1.91956 A18 1.91704 0.00037 0.00077 0.00062 0.00139 1.91843 A19 2.01362 0.00034 0.00023 0.00156 0.00183 2.01545 A20 2.17996 -0.00025 -0.00060 -0.00038 -0.00094 2.17902 A21 2.08916 -0.00007 0.00055 -0.00117 -0.00057 2.08859 A22 2.12760 -0.00020 -0.00051 -0.00059 -0.00109 2.12651 A23 2.12773 -0.00010 -0.00048 -0.00006 -0.00054 2.12719 A24 2.02783 0.00030 0.00097 0.00067 0.00165 2.02948 D1 3.13262 0.00037 0.00507 0.00538 0.01044 -3.14012 D2 0.02081 0.00004 -0.00591 0.00470 -0.00120 0.01961 D3 -0.00457 -0.00011 -0.00023 0.00194 0.00171 -0.00286 D4 -3.11638 -0.00045 -0.01121 0.00126 -0.00994 -3.12632 D5 -0.11820 0.00023 0.01511 -0.01506 0.00005 -0.11815 D6 -2.18285 0.00003 0.01398 -0.01505 -0.00106 -2.18392 D7 2.00377 0.00016 0.01333 -0.01445 -0.00112 2.00265 D8 3.05202 -0.00009 0.00455 -0.01567 -0.01112 3.04090 D9 0.98737 -0.00029 0.00343 -0.01565 -0.01223 0.97514 D10 -1.10920 -0.00015 0.00278 -0.01506 -0.01229 -1.12148 D11 1.01585 0.00022 -0.00188 0.00259 0.00070 1.01656 D12 -1.02724 0.00013 -0.00287 0.00223 -0.00064 -1.02787 D13 -3.13876 0.00000 -0.00402 0.00245 -0.00157 -3.14034 D14 -3.13877 0.00000 -0.00463 0.00314 -0.00149 -3.14025 D15 1.10133 -0.00008 -0.00561 0.00278 -0.00283 1.09850 D16 -1.01020 -0.00022 -0.00676 0.00300 -0.00376 -1.01396 D17 -1.09512 0.00005 -0.00306 0.00239 -0.00067 -1.09579 D18 -3.13821 -0.00003 -0.00405 0.00203 -0.00201 -3.14022 D19 1.03345 -0.00017 -0.00520 0.00225 -0.00295 1.03050 D20 1.10457 0.00023 -0.00310 0.01982 0.01673 1.12129 D21 -2.00434 -0.00020 -0.01767 0.01920 0.00152 -2.00282 D22 -3.05663 0.00015 -0.00427 0.01976 0.01549 -3.04113 D23 0.11764 -0.00028 -0.01884 0.01914 0.00029 0.11793 D24 -0.99197 0.00035 -0.00373 0.02037 0.01664 -0.97532 D25 2.18231 -0.00008 -0.01830 0.01974 0.00144 2.18375 D26 -0.01988 -0.00012 0.00467 -0.00342 0.00124 -0.01864 D27 3.11385 0.00057 0.01258 0.00103 0.01360 3.12744 D28 -3.12748 -0.00058 -0.01048 -0.00412 -0.01459 3.14111 D29 0.00625 0.00011 -0.00258 0.00033 -0.00224 0.00401 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.015040 0.001800 NO RMS Displacement 0.004174 0.001200 NO Predicted change in Energy=-2.544102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930899 1.303161 -0.021691 2 1 0 -1.448249 0.343445 -0.051472 3 1 0 -3.004248 1.295807 -0.029735 4 6 0 -1.243821 2.424607 0.026779 5 1 0 -1.763640 3.367370 0.056913 6 6 0 0.262409 2.513847 0.022197 7 1 0 0.692937 1.520664 0.093535 8 1 0 0.601724 3.082390 0.882574 9 6 0 0.784089 3.211998 -1.262484 10 1 0 0.354600 4.205702 -1.333100 11 1 0 0.443540 2.644158 -2.122869 12 6 0 2.290313 3.299715 -1.267961 13 1 0 2.809188 2.356448 -1.298627 14 6 0 2.978519 4.420471 -1.219633 15 1 0 2.496849 5.380633 -1.188435 16 1 0 4.051882 4.426781 -1.213267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074659 0.000000 3 H 1.073404 1.824445 0.000000 4 C 1.316080 2.092641 2.092005 0.000000 5 H 2.072466 3.042259 2.416193 1.076997 0.000000 6 C 2.505651 2.764493 3.486741 1.508879 2.198768 7 H 2.635356 2.447764 3.706067 2.138364 3.073505 8 H 3.224521 3.546357 4.126405 2.138014 2.521484 9 C 3.543217 3.831250 4.420741 2.528755 2.873303 10 H 3.920210 4.450827 4.631210 2.752548 2.668685 11 H 3.442555 3.628061 4.252823 2.741601 3.185299 12 C 4.833017 4.918965 5.794932 3.864230 4.265490 13 H 5.020797 4.871687 6.044095 4.264766 4.875470 14 C 5.937599 6.130498 6.853677 4.833754 5.022615 15 H 6.131234 6.498441 6.949134 4.920107 4.874001 16 H 6.853504 6.948009 7.809783 5.795764 6.046156 6 7 8 9 10 6 C 0.000000 7 H 1.084830 0.000000 8 H 1.085645 1.752110 0.000000 9 C 1.552408 2.169725 2.156694 0.000000 10 H 2.169724 3.059279 2.496420 1.084848 0.000000 11 H 2.156640 2.497375 3.041342 1.085670 1.752161 12 C 2.528734 2.751419 2.742876 1.508787 2.138233 13 H 2.873227 2.667427 3.187088 2.198704 3.073423 14 C 3.543249 3.918823 3.443674 2.505547 2.635138 15 H 3.831033 4.449372 3.628016 2.764418 2.447574 16 H 4.421062 4.629876 4.254824 3.486630 3.705823 11 12 13 14 15 11 H 0.000000 12 C 2.138035 0.000000 13 H 2.521595 1.076998 0.000000 14 C 3.224476 1.316076 2.072464 0.000000 15 H 3.546483 2.092655 3.042268 1.074659 0.000000 16 H 4.126167 2.091983 2.416165 1.073400 1.824439 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 2.956972 -0.219015 0.146963 2 1 0 2.976396 -1.293470 0.154848 3 1 0 3.873754 0.274833 0.407389 4 6 0 1.870701 0.453420 -0.169126 5 1 0 1.890813 1.530227 -0.166997 6 6 0 0.544108 -0.170211 -0.526828 7 1 0 0.648808 -1.247405 -0.601298 8 1 0 0.212072 0.195947 -1.493423 9 6 0 -0.544183 0.171491 0.526183 10 1 0 -0.649825 1.248680 0.599661 11 1 0 -0.211418 -0.193471 1.493008 12 6 0 -1.870301 -0.453507 0.169496 13 1 0 -1.889511 -1.530333 0.168153 14 6 0 -2.957254 0.217789 -0.146655 15 1 0 -2.977361 1.292217 -0.156183 16 1 0 -3.873994 -0.277031 -0.405361 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9225035 1.3632720 1.3460311 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 213.0847536859 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003811 0.000014 0.000120 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692534400 A.U. after 9 cycles NFock= 9 Conv=0.90D-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 -0.000025593 -0.000147075 0.000064433 2 1 0.000042551 0.000017651 -0.000055775 3 1 0.000017914 0.000049888 0.000000867 4 6 -0.000042880 0.000152968 -0.000058802 5 1 0.000000917 -0.000032367 -0.000043319 6 6 -0.000012787 -0.000145300 0.000382012 7 1 -0.000053218 0.000003664 -0.000107454 8 1 0.000060390 0.000061186 -0.000093407 9 6 -0.000056816 0.000149801 -0.000341569 10 1 0.000040473 -0.000022847 0.000099498 11 1 -0.000027645 -0.000052057 0.000098878 12 6 0.000079522 -0.000152123 0.000067832 13 1 -0.000000583 0.000035345 -0.000001781 14 6 0.000036788 0.000148342 -0.000075958 15 1 -0.000044299 -0.000017726 0.000014815 16 1 -0.000014734 -0.000049349 0.000049730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382012 RMS 0.000102422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121694 RMS 0.000048817 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= -2.56D-05 DEPred=-2.54D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.0380D+00 1.3152D-01 Trust test= 1.01D+00 RLast= 4.38D-02 DXMaxT set to 6.17D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00239 0.01260 0.01747 Eigenvalues --- 0.02681 0.02712 0.02747 0.03939 0.04083 Eigenvalues --- 0.04330 0.05301 0.05363 0.08902 0.08987 Eigenvalues --- 0.12626 0.12779 0.14821 0.15983 0.15999 Eigenvalues --- 0.16000 0.16001 0.16065 0.20691 0.21901 Eigenvalues --- 0.22001 0.22376 0.27462 0.28520 0.29295 Eigenvalues --- 0.36688 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37245 0.37344 Eigenvalues --- 0.53930 0.60799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.87907582D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97571 0.00746 0.01682 Iteration 1 RMS(Cart)= 0.00147994 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 -0.00002 -0.00001 2.03080 R2 2.02844 -0.00002 0.00000 -0.00005 -0.00005 2.02839 R3 2.48703 0.00005 0.00000 0.00011 0.00011 2.48714 R4 2.03523 -0.00003 0.00001 -0.00012 -0.00012 2.03511 R5 2.85137 0.00000 0.00001 0.00010 0.00011 2.85147 R6 2.05003 -0.00003 0.00002 -0.00015 -0.00013 2.04990 R7 2.05157 -0.00002 0.00002 -0.00012 -0.00010 2.05147 R8 2.93363 0.00010 -0.00009 0.00049 0.00040 2.93403 R9 2.05006 -0.00004 0.00002 -0.00018 -0.00016 2.04990 R10 2.05162 -0.00004 0.00003 -0.00019 -0.00016 2.05146 R11 2.85119 0.00005 0.00002 0.00025 0.00027 2.85146 R12 2.03523 -0.00003 0.00001 -0.00012 -0.00012 2.03511 R13 2.48702 0.00006 0.00000 0.00013 0.00012 2.48715 R14 2.03081 0.00000 0.00000 -0.00002 -0.00001 2.03080 R15 2.02843 -0.00001 0.00000 -0.00004 -0.00004 2.02839 A1 2.02948 0.00006 0.00000 0.00052 0.00052 2.03000 A2 2.12648 -0.00003 0.00001 -0.00025 -0.00024 2.12623 A3 2.12722 -0.00004 -0.00001 -0.00026 -0.00027 2.12695 A4 2.08858 0.00004 0.00004 0.00009 0.00013 2.08871 A5 2.17905 -0.00012 0.00000 -0.00065 -0.00065 2.17839 A6 2.01542 0.00008 -0.00004 0.00056 0.00052 2.01594 A7 1.91965 -0.00001 -0.00005 -0.00036 -0.00040 1.91924 A8 1.91831 0.00010 0.00000 0.00113 0.00113 1.91945 A9 1.94396 -0.00006 0.00001 -0.00054 -0.00053 1.94344 A10 1.87895 0.00005 0.00004 0.00089 0.00093 1.87988 A11 1.91005 -0.00001 -0.00002 -0.00051 -0.00053 1.90952 A12 1.89155 -0.00007 0.00002 -0.00058 -0.00056 1.89099 A13 1.91003 -0.00002 -0.00002 -0.00049 -0.00051 1.90952 A14 1.89145 -0.00006 -0.00001 -0.00044 -0.00044 1.89101 A15 1.94403 -0.00006 0.00005 -0.00059 -0.00054 1.94349 A16 1.87897 0.00005 0.00002 0.00090 0.00092 1.87989 A17 1.91956 0.00000 -0.00004 -0.00026 -0.00030 1.91926 A18 1.91843 0.00009 0.00000 0.00092 0.00092 1.91935 A19 2.01545 0.00007 -0.00003 0.00053 0.00050 2.01595 A20 2.17902 -0.00011 0.00000 -0.00061 -0.00061 2.17841 A21 2.08859 0.00004 0.00004 0.00007 0.00011 2.08869 A22 2.12651 -0.00003 0.00001 -0.00028 -0.00027 2.12623 A23 2.12719 -0.00003 -0.00001 -0.00023 -0.00024 2.12695 A24 2.02948 0.00006 0.00000 0.00052 0.00052 2.03000 D1 -3.14012 -0.00005 -0.00004 -0.00171 -0.00175 3.14132 D2 0.01961 -0.00004 -0.00022 -0.00107 -0.00129 0.01832 D3 -0.00286 0.00000 -0.00005 -0.00028 -0.00033 -0.00320 D4 -3.12632 0.00001 -0.00023 0.00035 0.00012 -3.12620 D5 -0.11815 0.00005 0.00064 -0.00082 -0.00018 -0.11833 D6 -2.18392 -0.00006 0.00062 -0.00239 -0.00177 -2.18569 D7 2.00265 -0.00001 0.00059 -0.00206 -0.00147 2.00118 D8 3.04090 0.00006 0.00046 -0.00020 0.00026 3.04116 D9 0.97514 -0.00005 0.00044 -0.00177 -0.00133 0.97381 D10 -1.12148 0.00001 0.00042 -0.00145 -0.00103 -1.12252 D11 1.01656 0.00005 -0.00010 -0.00015 -0.00024 1.01631 D12 -1.02787 0.00004 -0.00011 -0.00070 -0.00081 -1.02868 D13 -3.14034 0.00000 -0.00013 -0.00119 -0.00132 3.14152 D14 -3.14025 -0.00001 -0.00016 -0.00130 -0.00146 3.14147 D15 1.09850 -0.00002 -0.00017 -0.00185 -0.00202 1.09648 D16 -1.01396 -0.00005 -0.00019 -0.00234 -0.00254 -1.01650 D17 -1.09579 0.00000 -0.00011 -0.00084 -0.00095 -1.09674 D18 -3.14022 -0.00001 -0.00012 -0.00139 -0.00152 3.14145 D19 1.03050 -0.00004 -0.00015 -0.00188 -0.00203 1.02847 D20 1.12129 0.00000 -0.00054 0.00147 0.00093 1.12222 D21 -2.00282 0.00001 -0.00078 0.00191 0.00113 -2.00169 D22 -3.04113 -0.00006 -0.00056 0.00028 -0.00028 -3.04141 D23 0.11793 -0.00005 -0.00080 0.00072 -0.00008 0.11786 D24 -0.97532 0.00005 -0.00056 0.00179 0.00122 -0.97410 D25 2.18375 0.00006 -0.00081 0.00223 0.00142 2.18517 D26 -0.01864 0.00001 0.00017 -0.00017 -0.00001 -0.01865 D27 3.12744 -0.00005 0.00020 -0.00175 -0.00155 3.12589 D28 3.14111 0.00002 -0.00009 0.00028 0.00020 3.14131 D29 0.00401 -0.00004 -0.00005 -0.00130 -0.00135 0.00266 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004318 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-8.767115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930644 1.304060 -0.021750 2 1 0 -1.447796 0.344519 -0.053640 3 1 0 -3.003970 1.297051 -0.029606 4 6 0 -1.243477 2.425487 0.027480 5 1 0 -1.763096 3.368274 0.058125 6 6 0 0.262870 2.513691 0.022517 7 1 0 0.692300 1.520056 0.093087 8 1 0 0.603893 3.082616 0.881899 9 6 0 0.784057 3.210857 -1.263155 10 1 0 0.354530 4.204448 -1.333786 11 1 0 0.443170 2.641873 -2.122544 12 6 0 2.290390 3.299180 -1.268136 13 1 0 2.810092 2.356429 -1.298479 14 6 0 2.977485 4.420681 -1.219501 15 1 0 2.494579 5.380220 -1.188438 16 1 0 4.050809 4.427755 -1.211348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824711 0.000000 4 C 1.316138 2.092547 2.091880 0.000000 5 H 2.072542 3.042203 2.416078 1.076936 0.000000 6 C 2.505328 2.763600 3.486427 1.508935 2.199117 7 H 2.634326 2.446104 3.705023 2.138070 3.073451 8 H 3.225480 3.547089 4.127440 2.138838 2.522467 9 C 3.542112 3.828836 4.419665 2.528525 2.873769 10 H 3.918637 4.448169 4.629619 2.751614 2.668510 11 H 3.440650 3.624079 4.251083 2.741205 3.185998 12 C 4.832299 4.917221 5.794198 3.863959 4.265500 13 H 5.021164 4.871038 6.044471 4.265484 4.876295 14 C 5.936133 6.128413 6.852060 4.832421 5.021255 15 H 6.128527 6.495257 6.946165 4.917517 4.871308 16 H 6.852036 6.946061 7.808183 5.794242 6.044465 6 7 8 9 10 6 C 0.000000 7 H 1.084759 0.000000 8 H 1.085592 1.752608 0.000000 9 C 1.552620 2.169474 2.156423 0.000000 10 H 2.169475 3.058761 2.495987 1.084760 0.000000 11 H 2.156438 2.495908 3.040849 1.085585 1.752609 12 C 2.528561 2.751746 2.741135 1.508929 2.138077 13 H 2.873692 2.668524 3.185703 2.199116 3.073467 14 C 3.542367 3.919004 3.440965 2.505336 2.634333 15 H 3.829351 4.448751 3.624910 2.763622 2.446094 16 H 4.419791 4.629886 4.251154 3.486430 3.705041 11 12 13 14 15 11 H 0.000000 12 C 2.138758 0.000000 13 H 2.522475 1.076936 0.000000 14 C 3.225275 1.316142 2.072533 0.000000 15 H 3.546742 2.092551 3.042198 1.074653 0.000000 16 H 4.127312 2.091884 2.416063 1.073378 1.824710 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 2.956308 -0.218938 0.146591 2 1 0 2.974838 -1.293402 0.154452 3 1 0 3.873004 0.274625 0.407747 4 6 0 1.870243 0.454162 -0.169034 5 1 0 1.890417 1.530903 -0.165442 6 6 0 0.543874 -0.169642 -0.527501 7 1 0 0.649412 -1.246616 -0.602930 8 1 0 0.210025 0.197866 -1.492898 9 6 0 -0.543795 0.169543 0.527279 10 1 0 -0.649246 1.246521 0.602794 11 1 0 -0.210037 -0.198082 1.492656 12 6 0 -1.870212 -0.454150 0.168822 13 1 0 -1.890396 -1.530890 0.164915 14 6 0 -2.956400 0.219032 -0.146218 15 1 0 -2.975088 1.293499 -0.153265 16 1 0 -3.873048 -0.274465 -0.407666 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9072580 1.3638516 1.3466194 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 213.0965301545 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000964 -0.000023 0.000026 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722238. 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) = -231.692535227 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000000646 -0.000006970 -0.000044399 2 1 -0.000001296 -0.000003209 0.000032407 3 1 0.000000929 -0.000003950 -0.000005651 4 6 0.000018000 0.000023611 0.000033078 5 1 0.000003682 0.000002966 0.000010315 6 6 -0.000045229 -0.000059619 0.000095237 7 1 0.000003961 -0.000005602 -0.000002213 8 1 -0.000019890 -0.000008349 -0.000015333 9 6 0.000053099 0.000060663 -0.000115099 10 1 -0.000001749 0.000004895 0.000001874 11 1 0.000005454 0.000004247 0.000015232 12 6 -0.000008812 -0.000014241 -0.000042659 13 1 -0.000005400 -0.000005500 0.000014627 14 6 -0.000003642 0.000004848 0.000047000 15 1 0.000001074 0.000001954 -0.000010460 16 1 -0.000000828 0.000004255 -0.000013957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115099 RMS 0.000030843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126259 RMS 0.000017729 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= -8.27D-07 DEPred=-8.77D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 7.33D-03 DXMaxT set to 6.17D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00239 0.01261 0.01768 Eigenvalues --- 0.02679 0.02682 0.02900 0.04074 0.04220 Eigenvalues --- 0.04281 0.05187 0.05367 0.08741 0.08980 Eigenvalues --- 0.12614 0.12797 0.14923 0.15997 0.16000 Eigenvalues --- 0.16000 0.16031 0.16147 0.20252 0.21613 Eigenvalues --- 0.22001 0.22059 0.27637 0.28425 0.29436 Eigenvalues --- 0.36816 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37332 0.37358 Eigenvalues --- 0.53933 0.60650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.02398982D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97086 0.06755 -0.01816 -0.02025 Iteration 1 RMS(Cart)= 0.00034935 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 -0.00001 0.00002 0.00001 2.03081 R2 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 R3 2.48714 0.00001 0.00000 0.00004 0.00004 2.48718 R4 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R5 2.85147 -0.00002 0.00000 -0.00009 -0.00009 2.85138 R6 2.04990 0.00001 -0.00002 0.00003 0.00001 2.04990 R7 2.05147 -0.00002 -0.00003 -0.00004 -0.00007 2.05140 R8 2.93403 0.00013 0.00010 0.00037 0.00047 2.93450 R9 2.04990 0.00001 -0.00002 0.00002 0.00000 2.04990 R10 2.05146 -0.00002 -0.00004 -0.00002 -0.00006 2.05140 R11 2.85146 -0.00002 -0.00002 -0.00004 -0.00006 2.85141 R12 2.03511 0.00000 -0.00001 0.00001 0.00000 2.03511 R13 2.48715 0.00001 -0.00001 0.00004 0.00003 2.48718 R14 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03081 R15 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A1 2.03000 0.00000 0.00000 0.00000 0.00000 2.03000 A2 2.12623 0.00000 -0.00001 0.00000 -0.00001 2.12622 A3 2.12695 0.00000 0.00001 -0.00001 0.00001 2.12696 A4 2.08871 0.00001 -0.00006 0.00013 0.00007 2.08878 A5 2.17839 -0.00001 0.00001 -0.00012 -0.00011 2.17828 A6 2.01594 0.00000 0.00005 -0.00002 0.00003 2.01598 A7 1.91924 0.00000 0.00005 -0.00001 0.00004 1.91929 A8 1.91945 -0.00001 -0.00002 0.00002 0.00001 1.91945 A9 1.94344 0.00000 -0.00001 -0.00006 -0.00007 1.94337 A10 1.87988 0.00000 -0.00007 0.00020 0.00013 1.88001 A11 1.90952 0.00000 0.00004 -0.00008 -0.00004 1.90948 A12 1.89099 0.00000 -0.00001 -0.00006 -0.00007 1.89092 A13 1.90952 0.00000 0.00004 -0.00010 -0.00005 1.90947 A14 1.89101 0.00000 0.00002 -0.00011 -0.00009 1.89093 A15 1.94349 -0.00001 -0.00006 -0.00008 -0.00013 1.94335 A16 1.87989 0.00000 -0.00004 0.00016 0.00012 1.88001 A17 1.91926 0.00000 0.00005 -0.00002 0.00003 1.91929 A18 1.91935 0.00000 -0.00001 0.00014 0.00013 1.91947 A19 2.01595 0.00000 0.00004 -0.00003 0.00002 2.01597 A20 2.17841 -0.00001 0.00001 -0.00012 -0.00011 2.17830 A21 2.08869 0.00001 -0.00005 0.00014 0.00008 2.08877 A22 2.12623 0.00000 -0.00001 -0.00001 -0.00002 2.12622 A23 2.12695 0.00000 0.00001 0.00000 0.00001 2.12696 A24 2.03000 0.00000 0.00000 0.00001 0.00000 2.03000 D1 3.14132 0.00003 0.00019 0.00054 0.00073 -3.14114 D2 0.01832 0.00003 0.00029 0.00074 0.00104 0.01936 D3 -0.00320 0.00000 0.00009 -0.00012 -0.00003 -0.00323 D4 -3.12620 0.00001 0.00018 0.00009 0.00027 -3.12592 D5 -0.11833 0.00000 -0.00076 0.00093 0.00017 -0.11816 D6 -2.18569 0.00000 -0.00070 0.00068 -0.00002 -2.18570 D7 2.00118 0.00000 -0.00068 0.00079 0.00011 2.00128 D8 3.04116 0.00000 -0.00067 0.00113 0.00047 3.04163 D9 0.97381 0.00000 -0.00061 0.00088 0.00028 0.97408 D10 -1.12252 0.00000 -0.00058 0.00099 0.00040 -1.12211 D11 1.01631 0.00000 0.00013 -0.00012 0.00001 1.01632 D12 -1.02868 -0.00001 0.00014 -0.00020 -0.00006 -1.02874 D13 3.14152 0.00000 0.00018 -0.00026 -0.00008 3.14145 D14 3.14147 0.00000 0.00022 -0.00023 -0.00001 3.14147 D15 1.09648 0.00000 0.00024 -0.00031 -0.00007 1.09640 D16 -1.01650 0.00000 0.00027 -0.00037 -0.00009 -1.01659 D17 -1.09674 0.00001 0.00016 -0.00007 0.00009 -1.09665 D18 3.14145 0.00000 0.00017 -0.00015 0.00002 3.14147 D19 1.02847 0.00001 0.00021 -0.00021 0.00000 1.02848 D20 1.12222 -0.00001 0.00077 -0.00079 -0.00001 1.12221 D21 -2.00169 0.00000 0.00092 -0.00034 0.00059 -2.00111 D22 -3.04141 -0.00001 0.00082 -0.00097 -0.00015 -3.04156 D23 0.11786 0.00000 0.00097 -0.00052 0.00045 0.11831 D24 -0.97410 0.00000 0.00079 -0.00070 0.00010 -0.97400 D25 2.18517 0.00001 0.00094 -0.00025 0.00070 2.18587 D26 -0.01865 -0.00001 -0.00019 -0.00051 -0.00070 -0.01935 D27 3.12589 0.00001 -0.00007 0.00008 0.00001 3.12589 D28 3.14131 0.00000 -0.00003 -0.00004 -0.00007 3.14123 D29 0.00266 0.00002 0.00008 0.00055 0.00063 0.00329 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001944 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-8.010871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930583 1.304092 -0.021678 2 1 0 -1.447722 0.344522 -0.052612 3 1 0 -3.003903 1.297071 -0.029724 4 6 0 -1.243416 2.425545 0.027471 5 1 0 -1.762973 3.368374 0.057823 6 6 0 0.262891 2.513598 0.022414 7 1 0 0.692274 1.519927 0.092819 8 1 0 0.604018 3.082519 0.881711 9 6 0 0.784045 3.210924 -1.263486 10 1 0 0.354556 4.204543 -1.333942 11 1 0 0.443028 2.641941 -2.122785 12 6 0 2.290355 3.299149 -1.268427 13 1 0 2.810010 2.356374 -1.298786 14 6 0 2.977415 4.420659 -1.219086 15 1 0 2.494463 5.380179 -1.188051 16 1 0 4.050735 4.427779 -1.210938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824712 0.000000 4 C 1.316158 2.092561 2.091899 0.000000 5 H 2.072601 3.042246 2.416168 1.076934 0.000000 6 C 2.505230 2.763461 3.486345 1.508887 2.199096 7 H 2.634212 2.445876 3.704917 2.138062 3.073470 8 H 3.225386 3.546720 4.127425 2.138774 2.522529 9 C 3.542217 3.829264 4.419678 2.528634 2.873665 10 H 3.918739 4.448570 4.629647 2.751689 2.668355 11 H 3.440715 3.624733 4.250990 2.741263 3.185781 12 C 4.832282 4.917443 5.794123 3.863945 4.265348 13 H 5.021108 4.871220 6.044355 4.265443 4.876136 14 C 5.935927 6.128410 6.851829 4.832164 5.020865 15 H 6.128290 6.495221 6.945900 4.917224 4.870865 16 H 6.851856 6.946060 7.807978 5.794017 6.044113 6 7 8 9 10 6 C 0.000000 7 H 1.084762 0.000000 8 H 1.085555 1.752664 0.000000 9 C 1.552870 2.169667 2.156564 0.000000 10 H 2.169654 3.058899 2.496054 1.084760 0.000000 11 H 2.156571 2.495984 3.040892 1.085554 1.752663 12 C 2.528630 2.751814 2.741123 1.508899 2.138071 13 H 2.873691 2.668523 3.185632 2.199099 3.073470 14 C 3.542153 3.918828 3.440492 2.505256 2.634253 15 H 3.829155 4.448602 3.624492 2.763492 2.445937 16 H 4.419616 4.629757 4.250737 3.486368 3.704957 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522524 1.076934 0.000000 14 C 3.225466 1.316159 2.072595 0.000000 15 H 3.546838 2.092560 3.042241 1.074656 0.000000 16 H 4.127497 2.091901 2.416161 1.073374 1.824712 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 2.956272 -0.218896 0.146494 2 1 0 2.975054 -1.293365 0.153549 3 1 0 3.872917 0.274685 0.407777 4 6 0 1.870168 0.454182 -0.169126 5 1 0 1.890188 1.530923 -0.165388 6 6 0 0.543882 -0.169790 -0.527405 7 1 0 0.649443 -1.246786 -0.602542 8 1 0 0.209920 0.197555 -1.492784 9 6 0 -0.543889 0.169654 0.527553 10 1 0 -0.649348 1.246652 0.602769 11 1 0 -0.209992 -0.197798 1.492914 12 6 0 -1.870226 -0.454164 0.169145 13 1 0 -1.890356 -1.530904 0.165385 14 6 0 -2.956218 0.219019 -0.146642 15 1 0 -2.974873 1.293489 -0.153767 16 1 0 -3.872882 -0.274472 -0.408032 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037363 1.3639049 1.3466842 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 213.0954707090 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\react_anti_ci.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000002 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535292 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000000932 0.000014983 0.000026150 2 1 -0.000002152 0.000002265 -0.000012131 3 1 -0.000002301 -0.000004189 -0.000004764 4 6 -0.000001085 -0.000018095 -0.000012555 5 1 0.000000250 0.000000065 -0.000001018 6 6 -0.000010444 -0.000003948 0.000015583 7 1 0.000005260 0.000003665 0.000001116 8 1 0.000000864 -0.000000892 0.000000752 9 6 0.000016175 0.000007010 -0.000012098 10 1 -0.000004499 -0.000001602 -0.000001715 11 1 0.000000278 0.000001298 -0.000001053 12 6 -0.000001879 0.000011800 0.000015305 13 1 -0.000000242 -0.000000035 -0.000003041 14 6 -0.000004969 -0.000014410 -0.000024482 15 1 0.000002229 -0.000001562 0.000008576 16 1 0.000001582 0.000003647 0.000005374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026150 RMS 0.000008945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016547 RMS 0.000004639 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= -6.43D-08 DEPred=-8.01D-08 R= 8.02D-01 Trust test= 8.02D-01 RLast= 2.13D-03 DXMaxT set to 6.17D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00210 0.00238 0.00241 0.01262 0.01963 Eigenvalues --- 0.02672 0.02773 0.03061 0.04078 0.04220 Eigenvalues --- 0.04779 0.05213 0.05368 0.08404 0.08989 Eigenvalues --- 0.12638 0.12935 0.14866 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16107 0.20434 0.21031 Eigenvalues --- 0.22013 0.22053 0.26499 0.27819 0.28610 Eigenvalues --- 0.36676 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37284 0.37375 Eigenvalues --- 0.53931 0.60962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.30483947D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.80101 0.19737 0.00861 -0.00187 -0.00511 Iteration 1 RMS(Cart)= 0.00014389 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R3 2.48718 -0.00001 -0.00001 -0.00001 -0.00002 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85138 0.00000 0.00002 -0.00001 0.00000 2.85138 R6 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R7 2.05140 0.00000 0.00001 -0.00001 0.00000 2.05140 R8 2.93450 0.00002 -0.00007 0.00015 0.00008 2.93458 R9 2.04990 0.00000 0.00000 0.00001 0.00000 2.04990 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R11 2.85141 0.00000 0.00001 -0.00003 -0.00002 2.85139 R12 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R13 2.48718 -0.00001 -0.00001 -0.00001 -0.00002 2.48716 R14 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02998 A2 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A3 2.12696 0.00001 0.00000 0.00003 0.00003 2.12699 A4 2.08878 -0.00001 -0.00003 0.00001 -0.00002 2.08876 A5 2.17828 0.00001 0.00002 0.00003 0.00005 2.17833 A6 2.01598 -0.00001 0.00000 -0.00003 -0.00003 2.01595 A7 1.91929 0.00000 0.00001 0.00004 0.00004 1.91933 A8 1.91945 0.00000 0.00000 0.00000 -0.00001 1.91945 A9 1.94337 0.00000 0.00001 -0.00001 0.00000 1.94337 A10 1.88001 0.00000 -0.00004 0.00001 -0.00003 1.87999 A11 1.90948 0.00000 0.00001 -0.00003 -0.00002 1.90947 A12 1.89092 0.00000 0.00001 -0.00001 0.00000 1.89092 A13 1.90947 0.00000 0.00002 -0.00002 0.00000 1.90947 A14 1.89093 0.00000 0.00002 -0.00003 -0.00001 1.89092 A15 1.94335 0.00000 0.00001 0.00000 0.00001 1.94336 A16 1.88001 0.00000 -0.00003 0.00001 -0.00002 1.87999 A17 1.91929 0.00000 0.00001 0.00004 0.00005 1.91934 A18 1.91947 0.00000 -0.00003 0.00000 -0.00002 1.91945 A19 2.01597 0.00000 0.00001 -0.00002 -0.00002 2.01595 A20 2.17830 0.00001 0.00002 0.00000 0.00003 2.17833 A21 2.08877 0.00000 -0.00003 0.00002 -0.00001 2.08877 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12696 0.00000 0.00000 0.00003 0.00003 2.12698 A24 2.03000 0.00000 0.00000 -0.00002 -0.00003 2.02998 D1 -3.14114 -0.00001 -0.00013 -0.00005 -0.00018 -3.14132 D2 0.01936 -0.00001 -0.00014 -0.00014 -0.00027 0.01908 D3 -0.00323 0.00000 0.00002 0.00015 0.00017 -0.00306 D4 -3.12592 0.00000 0.00002 0.00006 0.00007 -3.12585 D5 -0.11816 0.00000 -0.00023 0.00014 -0.00009 -0.11825 D6 -2.18570 0.00000 -0.00018 0.00010 -0.00008 -2.18578 D7 2.00128 0.00000 -0.00020 0.00012 -0.00008 2.00121 D8 3.04163 0.00000 -0.00023 0.00005 -0.00018 3.04145 D9 0.97408 0.00000 -0.00018 0.00001 -0.00017 0.97391 D10 -1.12211 0.00000 -0.00020 0.00003 -0.00017 -1.12228 D11 1.01632 0.00000 0.00003 0.00007 0.00010 1.01642 D12 -1.02874 0.00000 0.00005 0.00009 0.00013 -1.02861 D13 3.14145 0.00000 0.00006 0.00011 0.00016 -3.14158 D14 3.14147 0.00000 0.00005 0.00009 0.00015 -3.14157 D15 1.09640 0.00000 0.00007 0.00011 0.00018 1.09658 D16 -1.01659 0.00000 0.00008 0.00013 0.00021 -1.01638 D17 -1.09665 0.00000 0.00002 0.00009 0.00010 -1.09654 D18 3.14147 0.00000 0.00004 0.00010 0.00014 -3.14157 D19 1.02848 0.00000 0.00005 0.00012 0.00017 1.02865 D20 1.12221 0.00000 0.00016 -0.00002 0.00014 1.12235 D21 -2.00111 0.00000 0.00012 -0.00016 -0.00004 -2.00115 D22 -3.04156 0.00000 0.00019 -0.00001 0.00018 -3.04138 D23 0.11831 0.00000 0.00015 -0.00016 -0.00001 0.11830 D24 -0.97400 0.00000 0.00014 0.00002 0.00016 -0.97384 D25 2.18587 0.00000 0.00010 -0.00013 -0.00002 2.18584 D26 -0.01935 0.00001 0.00009 0.00019 0.00028 -0.01906 D27 3.12589 0.00000 -0.00006 0.00008 0.00001 3.12590 D28 3.14123 0.00001 0.00005 0.00004 0.00009 3.14132 D29 0.00329 -0.00001 -0.00011 -0.00008 -0.00018 0.00310 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-8.630665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3107 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8235 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8656 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6785 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8064 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.507 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9672 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9765 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3469 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7167 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4054 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3416 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4044 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3422 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3459 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7168 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9671 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9778 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5063 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8077 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6778 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8233 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8657 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3107 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1091 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1851 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1021 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.77 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2317 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6651 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2725 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8108 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2924 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.231 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9427 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0084 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0071 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8192 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2465 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8333 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.007 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9273 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2979 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.655 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2688 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7784 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8062 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2409 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1084 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1005 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9794 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930583 1.304092 -0.021678 2 1 0 -1.447722 0.344522 -0.052612 3 1 0 -3.003903 1.297071 -0.029724 4 6 0 -1.243416 2.425545 0.027471 5 1 0 -1.762973 3.368374 0.057823 6 6 0 0.262891 2.513598 0.022414 7 1 0 0.692274 1.519927 0.092819 8 1 0 0.604018 3.082519 0.881711 9 6 0 0.784045 3.210924 -1.263486 10 1 0 0.354556 4.204543 -1.333942 11 1 0 0.443028 2.641941 -2.122785 12 6 0 2.290355 3.299149 -1.268427 13 1 0 2.810010 2.356374 -1.298786 14 6 0 2.977415 4.420659 -1.219086 15 1 0 2.494463 5.380179 -1.188051 16 1 0 4.050735 4.427779 -1.210938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824712 0.000000 4 C 1.316158 2.092561 2.091899 0.000000 5 H 2.072601 3.042246 2.416168 1.076934 0.000000 6 C 2.505230 2.763461 3.486345 1.508887 2.199096 7 H 2.634212 2.445876 3.704917 2.138062 3.073470 8 H 3.225386 3.546720 4.127425 2.138774 2.522529 9 C 3.542217 3.829264 4.419678 2.528634 2.873665 10 H 3.918739 4.448570 4.629647 2.751689 2.668355 11 H 3.440715 3.624733 4.250990 2.741263 3.185781 12 C 4.832282 4.917443 5.794123 3.863945 4.265348 13 H 5.021108 4.871220 6.044355 4.265443 4.876136 14 C 5.935927 6.128410 6.851829 4.832164 5.020865 15 H 6.128290 6.495221 6.945900 4.917224 4.870865 16 H 6.851856 6.946060 7.807978 5.794017 6.044113 6 7 8 9 10 6 C 0.000000 7 H 1.084762 0.000000 8 H 1.085555 1.752664 0.000000 9 C 1.552870 2.169667 2.156564 0.000000 10 H 2.169654 3.058899 2.496054 1.084760 0.000000 11 H 2.156571 2.495984 3.040892 1.085554 1.752663 12 C 2.528630 2.751814 2.741123 1.508899 2.138071 13 H 2.873691 2.668523 3.185632 2.199099 3.073470 14 C 3.542153 3.918828 3.440492 2.505256 2.634253 15 H 3.829155 4.448602 3.624492 2.763492 2.445937 16 H 4.419616 4.629757 4.250737 3.486368 3.704957 11 12 13 14 15 11 H 0.000000 12 C 2.138800 0.000000 13 H 2.522524 1.076934 0.000000 14 C 3.225466 1.316159 2.072595 0.000000 15 H 3.546838 2.092560 3.042241 1.074656 0.000000 16 H 4.127497 2.091901 2.416161 1.073374 1.824712 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 2.956272 -0.218896 0.146494 2 1 0 2.975054 -1.293365 0.153549 3 1 0 3.872917 0.274685 0.407777 4 6 0 1.870168 0.454182 -0.169126 5 1 0 1.890188 1.530923 -0.165388 6 6 0 0.543882 -0.169790 -0.527405 7 1 0 0.649443 -1.246786 -0.602542 8 1 0 0.209920 0.197555 -1.492784 9 6 0 -0.543889 0.169654 0.527553 10 1 0 -0.649348 1.246652 0.602769 11 1 0 -0.209992 -0.197798 1.492914 12 6 0 -1.870226 -0.454164 0.169145 13 1 0 -1.890356 -1.530904 0.165385 14 6 0 -2.956218 0.219019 -0.146642 15 1 0 -2.974873 1.293489 -0.153767 16 1 0 -3.872882 -0.274472 -0.408032 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037363 1.3639049 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43785 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11892 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21505 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66278 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98568 2.16365 2.22784 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195560 0.399801 0.396009 0.544569 -0.040979 -0.080099 2 H 0.399801 0.469527 -0.021667 -0.054803 0.002309 -0.001950 3 H 0.396009 -0.021667 0.466151 -0.051142 -0.002115 0.002628 4 C 0.544569 -0.054803 -0.051142 5.268848 0.398239 0.273833 5 H -0.040979 0.002309 -0.002115 0.398239 0.459300 -0.040147 6 C -0.080099 -0.001950 0.002628 0.273833 -0.040147 5.462951 7 H 0.001784 0.002263 0.000055 -0.049634 0.002211 0.391654 8 H 0.000950 0.000058 -0.000059 -0.045506 -0.000552 0.382649 9 C 0.000762 0.000056 -0.000070 -0.082171 -0.000139 0.234599 10 H 0.000182 0.000003 0.000000 -0.000106 0.001404 -0.043504 11 H 0.000918 0.000062 -0.000010 0.000962 0.000209 -0.049127 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082176 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001784 0.000950 0.000762 0.000182 0.000918 -0.000055 2 H 0.002263 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049634 -0.045506 -0.082171 -0.000106 0.000962 0.004459 5 H 0.002211 -0.000552 -0.000139 0.001404 0.000209 -0.000032 6 C 0.391654 0.382649 0.234599 -0.043504 -0.049127 -0.082176 7 H 0.499275 -0.022573 -0.043501 0.002813 -0.001046 -0.000105 8 H -0.022573 0.500979 -0.049130 -0.001044 0.003367 0.000961 9 C -0.043501 -0.049130 5.462941 0.391653 0.382649 0.273838 10 H 0.002813 -0.001044 0.391653 0.499277 -0.022573 -0.049634 11 H -0.001046 0.003367 0.382649 -0.022573 0.500975 -0.045501 12 C -0.000105 0.000961 0.273838 -0.049634 -0.045501 5.268841 13 H 0.001403 0.000209 -0.040147 0.002211 -0.000552 0.398238 14 C 0.000182 0.000919 -0.080093 0.001784 0.000951 0.544568 15 H 0.000003 0.000062 -0.001949 0.002263 0.000058 -0.054803 16 H 0.000000 -0.000010 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000761 0.000056 -0.000070 7 H 0.001403 0.000182 0.000003 0.000000 8 H 0.000209 0.000919 0.000062 -0.000010 9 C -0.040147 -0.080093 -0.001949 0.002628 10 H 0.002211 0.001784 0.002263 0.000055 11 H -0.000552 0.000951 0.000058 -0.000059 12 C 0.398238 0.544568 -0.054803 -0.051142 13 H 0.459306 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195559 0.399800 0.396010 15 H 0.002310 0.399800 0.469528 -0.021667 16 H -0.002115 0.396010 -0.021667 0.466149 Mulliken charges: 1 1 C -0.419404 2 H 0.204342 3 H 0.210219 4 C -0.207459 5 H 0.220291 6 C -0.451921 7 H 0.215215 8 H 0.228721 9 C -0.451925 10 H 0.215217 11 H 0.228718 12 C -0.207458 13 H 0.220289 14 C -0.419406 15 H 0.204341 16 H 0.210220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004843 4 C 0.012832 6 C -0.007985 9 C -0.007990 12 C 0.012831 14 C -0.004844 Electronic spatial extent (au): = 910.2439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8994 YY= -36.1945 ZZ= -42.0929 XY= -0.0379 XZ= 1.6271 YZ= -0.2377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8678 ZZ= -3.0306 XY= -0.0379 XZ= 1.6271 YZ= -0.2377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0002 ZZZ= 0.0004 XYY= 0.0002 XXY= -0.0004 XXZ= -0.0023 XZZ= -0.0007 YZZ= -0.0002 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1032 YYYY= -93.2283 ZZZZ= -87.8286 XXXY= 3.8960 XXXZ= 36.2232 YYYX= -1.7142 YYYZ= -0.1238 ZZZX= 1.0239 ZZZY= -1.3286 XXYY= -183.1969 XXZZ= -217.8860 YYZZ= -33.4092 XXYZ= 1.2425 YYXZ= 0.6170 ZZXY= -0.2029 N-N= 2.130954707090D+02 E-N=-9.643658855497D+02 KE= 2.312828300886D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RHF|3-21G|C6H10|SH2313|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.9305829669,1.3040918053,-0.0216778683|H,-1.44772 24075,0.3445219965,-0.052611559|H,-3.00390349,1.297070967,-0.029724348 4|C,-1.243416278,2.4255454971,0.0274709439|H,-1.7629732981,3.368373915 7,0.0578233276|C,0.2628911357,2.5135980644,0.0224139636|H,0.6922737475 ,1.5199274567,0.0928187891|H,0.6040179081,3.0825190359,0.8817112341|C, 0.7840449099,3.2109241964,-1.2634863018|H,0.3545558358,4.2045431976,-1 .3339417714|H,0.443027893,2.6419409252,-2.1227848549|C,2.2903545323,3. 2991487701,-1.2684267003|H,2.8100098683,2.3563741563,-1.2987858309|C,2 .9774154754,4.4206594715,-1.2190857939|H,2.4944626034,5.3801793196,-1. 1880509002|H,4.0507351913,4.4277792047,-1.2109383689||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6925353|RMSD=2.125e-009|RMSF=8.945e-006|Dip ole=-0.0000006,-0.000011,0.0000288|Quadrupole=0.8506739,1.8300414,-2.6 807153,-0.6093737,0.2853917,0.4816423|PG=C01 [X(C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:04:12 2015.