Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5892. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ react_gauch3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.61462 1.54364 -1.28258 C 0.61292 1.41272 -0.43851 H 1.57547 2.23071 -2.10638 H 2.51585 0.96584 -1.18721 H -0.27509 2.0046 -0.57347 C 0.61292 0.47874 0.74778 H 1.51573 -0.12338 0.74308 H 0.60268 1.05886 1.66415 C -0.61292 -0.47874 0.74778 H -0.60268 -1.05886 1.66415 H -1.51573 0.12338 0.74308 C -0.61292 -1.41272 -0.43851 C -0.38507 -2.70728 -0.36644 H -0.8068 -0.96085 -1.39523 H -0.3826 -3.33177 -1.23951 H -0.19465 -3.19834 0.57045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0748 estimate D2E/DX2 ! ! R4 R(2,5) 1.0757 estimate D2E/DX2 ! ! R5 R(2,6) 1.5098 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5555 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5098 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.869 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8494 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2813 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.5369 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.4233 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.0376 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.8661 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4489 estimate D2E/DX2 ! ! A9 A(2,6,9) 112.3823 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9558 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3062 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7723 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7723 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3062 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3823 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9558 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4489 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8661 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.4233 estimate D2E/DX2 ! ! A20 A(9,12,14) 116.0376 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5369 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.869 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8494 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2813 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.2459 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.1965 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.5294 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0282 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -5.0877 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 113.2857 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -125.75 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 175.4522 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -66.1744 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 54.7899 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -175.0114 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -57.9202 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 63.6366 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4318 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4769 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.9202 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.6595 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4318 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -175.0114 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 109.4257 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -70.0344 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -11.5386 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 169.0013 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -129.912 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 50.6278 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.1965 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.0282 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2459 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5294 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 1.614615 1.543637 -1.282579 2 6 0 0.612918 1.412716 -0.438507 3 1 0 1.575468 2.230713 -2.106379 4 1 0 2.515848 0.965842 -1.187207 5 1 0 -0.275085 2.004599 -0.573475 6 6 0 0.612918 0.478739 0.747784 7 1 0 1.515735 -0.123384 0.743081 8 1 0 0.602684 1.058861 1.664150 9 6 0 -0.612918 -0.478739 0.747784 10 1 0 -0.602684 -1.058861 1.664150 11 1 0 -1.515735 0.123384 0.743081 12 6 0 -0.612918 -1.412716 -0.438507 13 6 0 -0.385071 -2.707277 -0.366436 14 1 0 -0.806799 -0.960848 -1.395228 15 1 0 -0.382599 -3.331771 -1.239508 16 1 0 -0.194654 -3.198338 0.570454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316433 0.000000 3 H 1.073431 2.092229 0.000000 4 H 1.074785 2.093178 1.824579 0.000000 5 H 2.070334 1.075682 2.413601 3.040558 0.000000 6 C 2.501955 1.509833 3.484561 2.757283 2.205112 7 H 2.625268 2.137950 3.696588 2.431595 3.077120 8 H 3.153129 2.132248 4.066501 3.434980 2.582995 9 C 3.629639 2.547069 4.502934 3.952238 2.833165 10 H 4.513603 3.465189 5.457337 4.685606 3.807764 11 H 3.989926 2.754938 4.702743 4.548562 2.609885 12 C 3.796627 3.079892 4.565677 4.000908 3.436624 13 C 4.786264 4.239754 5.590605 4.751926 4.717704 14 H 3.485453 2.926553 4.045614 3.846478 3.122799 15 H 5.268806 4.913533 5.960430 5.183937 5.378847 16 H 5.403102 4.788736 6.306613 5.270351 5.327813 6 7 8 9 10 6 C 0.000000 7 H 1.085198 0.000000 8 H 1.084606 1.754917 0.000000 9 C 1.555454 2.158115 2.163707 0.000000 10 H 2.163707 2.492224 2.436730 1.084606 0.000000 11 H 2.158115 3.041497 2.492224 1.085198 1.754917 12 C 2.547069 2.754938 3.465189 1.509833 2.132248 13 C 3.519683 3.394199 4.391210 2.501955 2.624482 14 H 2.946270 3.266171 3.927551 2.205112 3.067745 15 H 4.411391 4.222330 5.355339 3.484561 3.694020 16 H 3.768888 3.522864 4.467176 2.757283 2.437216 11 12 13 14 15 11 H 0.000000 12 C 2.137950 0.000000 13 C 3.243774 1.316433 0.000000 14 H 2.500103 1.075682 2.070334 0.000000 15 H 4.141588 2.092229 1.073431 2.413601 0.000000 16 H 3.578951 2.093178 1.074785 3.040558 1.824579 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 2.320032 -0.931427 0.150189 2 6 0 1.653730 0.105097 -0.313120 3 1 0 3.040621 -1.455563 -0.448382 4 1 0 2.170146 -1.302166 1.147811 5 1 0 1.827710 0.440219 -1.320351 6 6 0 0.641794 0.894199 0.482431 7 1 0 0.485760 0.425541 1.448696 8 1 0 1.019334 1.896402 0.653963 9 6 0 -0.732183 0.993701 -0.239874 10 1 0 -1.383190 1.642318 0.336195 11 1 0 -0.574746 1.453886 -1.209976 12 6 0 -1.390099 -0.354286 -0.412139 13 6 0 -2.461835 -0.748439 0.242860 14 1 0 -0.925333 -1.019803 -1.117950 15 1 0 -2.888782 -1.722478 0.097197 16 1 0 -2.960144 -0.111421 0.950715 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8095105 1.9358417 1.6803643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5450152586 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722913. 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) = -231.692036111 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17231 -11.16919 -11.16832 -11.16810 -11.15753 Alpha occ. eigenvalues -- -11.15478 -1.09878 -1.04993 -0.97657 -0.86516 Alpha occ. eigenvalues -- -0.76815 -0.74494 -0.65519 -0.63411 -0.60124 Alpha occ. eigenvalues -- -0.59515 -0.55393 -0.52045 -0.50244 -0.47706 Alpha occ. eigenvalues -- -0.46395 -0.36844 -0.35311 Alpha virt. eigenvalues -- 0.18893 0.19145 0.28834 0.29713 0.30710 Alpha virt. eigenvalues -- 0.31122 0.33241 0.36210 0.36547 0.37352 Alpha virt. eigenvalues -- 0.38241 0.38845 0.44048 0.50279 0.52688 Alpha virt. eigenvalues -- 0.59784 0.60600 0.85392 0.88892 0.94454 Alpha virt. eigenvalues -- 0.94753 0.96566 1.01226 1.03026 1.03871 Alpha virt. eigenvalues -- 1.08668 1.09459 1.11724 1.12102 1.14647 Alpha virt. eigenvalues -- 1.17496 1.19625 1.29239 1.31674 1.34812 Alpha virt. eigenvalues -- 1.35004 1.38456 1.39448 1.41136 1.43313 Alpha virt. eigenvalues -- 1.44959 1.53113 1.58552 1.63849 1.64019 Alpha virt. eigenvalues -- 1.75089 1.76360 2.00126 2.10178 2.31303 Alpha virt. eigenvalues -- 2.49952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191588 0.545200 0.395924 0.399616 -0.041179 -0.079110 2 C 0.545200 5.286181 -0.051699 -0.054203 0.397739 0.269184 3 H 0.395924 -0.051699 0.467913 -0.021588 -0.002065 0.002641 4 H 0.399616 -0.054203 -0.021588 0.465646 0.002298 -0.001804 5 H -0.041179 0.397739 -0.002065 0.002298 0.460558 -0.039796 6 C -0.079110 0.269184 0.002641 -0.001804 -0.039796 5.449895 7 H 0.001746 -0.049761 0.000068 0.002277 0.002208 0.388224 8 H 0.000326 -0.049057 -0.000065 0.000085 -0.000069 0.385327 9 C 0.001072 -0.087183 -0.000072 0.000010 -0.000440 0.250020 10 H -0.000049 0.003522 0.000000 0.000000 -0.000027 -0.038702 11 H 0.000091 -0.001236 0.000001 0.000003 0.002077 -0.049020 12 C 0.000404 0.000343 0.000004 0.000027 0.000184 -0.089447 13 C 0.000029 0.000128 0.000000 0.000003 0.000002 0.000303 14 H 0.000549 0.002945 0.000013 0.000006 0.000072 -0.000608 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000028 7 8 9 10 11 12 1 C 0.001746 0.000326 0.001072 -0.000049 0.000091 0.000404 2 C -0.049761 -0.049057 -0.087183 0.003522 -0.001236 0.000343 3 H 0.000068 -0.000065 -0.000072 0.000000 0.000001 0.000004 4 H 0.002277 0.000085 0.000010 0.000000 0.000003 0.000027 5 H 0.002208 -0.000069 -0.000440 -0.000027 0.002077 0.000184 6 C 0.388224 0.385327 0.250020 -0.038702 -0.049020 -0.089447 7 H 0.493163 -0.021873 -0.042775 -0.001089 0.003282 -0.000196 8 H -0.021873 0.504600 -0.044426 -0.001869 -0.000736 0.004040 9 C -0.042775 -0.044426 5.456759 0.394126 0.384209 0.267841 10 H -0.001089 -0.001869 0.394126 0.492086 -0.022765 -0.050484 11 H 0.003282 -0.000736 0.384209 -0.022765 0.515013 -0.047330 12 C -0.000196 0.004040 0.267841 -0.050484 -0.047330 5.282635 13 C 0.001413 -0.000030 -0.081597 0.001460 0.001497 0.542602 14 H 0.000174 -0.000008 -0.038268 0.002138 -0.000669 0.397520 15 H -0.000012 0.000001 0.002611 0.000052 -0.000062 -0.051057 16 H 0.000089 -0.000002 -0.001865 0.002364 0.000061 -0.055204 13 14 15 16 1 C 0.000029 0.000549 0.000000 0.000000 2 C 0.000128 0.002945 0.000000 -0.000001 3 H 0.000000 0.000013 0.000000 0.000000 4 H 0.000003 0.000006 0.000000 0.000000 5 H 0.000002 0.000072 0.000000 0.000000 6 C 0.000303 -0.000608 -0.000063 0.000028 7 H 0.001413 0.000174 -0.000012 0.000089 8 H -0.000030 -0.000008 0.000001 -0.000002 9 C -0.081597 -0.038268 0.002611 -0.001865 10 H 0.001460 0.002138 0.000052 0.002364 11 H 0.001497 -0.000669 -0.000062 0.000061 12 C 0.542602 0.397520 -0.051057 -0.055204 13 C 5.198122 -0.040562 0.396666 0.399774 14 H -0.040562 0.446962 -0.002034 0.002258 15 H 0.396666 -0.002034 0.466407 -0.021908 16 H 0.399774 0.002258 -0.021908 0.472848 Mulliken charges: 1 1 C -0.416206 2 C -0.212103 3 H 0.208924 4 H 0.207626 5 H 0.218437 6 C -0.447070 7 H 0.223061 8 H 0.223757 9 C -0.460022 10 H 0.219236 11 H 0.215585 12 C -0.201882 13 C -0.419811 14 H 0.229511 15 H 0.209398 16 H 0.201558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000344 2 C 0.006334 6 C -0.000252 9 C -0.025201 12 C 0.027629 13 C -0.008855 Electronic spatial extent (au): = 769.5697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1089 Y= 0.2844 Z= -0.0506 Tot= 0.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4286 YY= -37.9622 ZZ= -38.2456 XY= -0.6365 XZ= -2.0390 YZ= 0.1492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5498 YY= 0.9166 ZZ= 0.6332 XY= -0.6365 XZ= -2.0390 YZ= 0.1492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0183 YYY= 0.1817 ZZZ= -0.3083 XYY= -0.4201 XXY= -6.7561 XXZ= 2.6032 XZZ= 2.8349 YZZ= 0.2461 YYZ= -0.1768 XYZ= -2.0341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -770.8160 YYYY= -213.0054 ZZZZ= -96.8693 XXXY= -9.7245 XXXZ= -29.0332 YYYX= 3.8990 YYYZ= 2.2673 ZZZX= -3.1293 ZZZY= -2.0594 XXYY= -147.0716 XXZZ= -141.2239 YYZZ= -51.4786 XXYZ= 1.7718 YYXZ= 0.9472 ZZXY= -3.1186 N-N= 2.175450152586D+02 E-N=-9.733127514990D+02 KE= 2.312763153060D+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 -0.000416112 -0.000355384 -0.000986224 2 6 0.002454503 -0.000423934 0.000291537 3 1 -0.000106059 -0.000019370 -0.000101556 4 1 -0.000235166 0.000298873 0.000208719 5 1 -0.001075461 0.000684046 0.000927652 6 6 0.000289765 -0.004951201 -0.003520725 7 1 -0.000072007 0.001603259 0.000325500 8 1 -0.000951004 0.000811565 0.001162235 9 6 0.001245043 0.000880023 0.000999620 10 1 -0.000613299 0.000555193 0.000142959 11 1 -0.001532946 -0.000482010 0.000381890 12 6 -0.000108747 0.000678545 -0.000804203 13 6 -0.000288988 0.000207986 0.000585164 14 1 0.001278741 0.000530088 0.000328575 15 1 -0.000038729 0.000100900 0.000011833 16 1 0.000170467 -0.000118579 0.000047023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951201 RMS 0.001148115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003664257 RMS 0.000813253 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00636 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04114 Eigenvalues --- 0.04114 0.05437 0.05437 0.09233 0.09233 Eigenvalues --- 0.12775 0.12775 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21992 0.21992 Eigenvalues --- 0.22000 0.22000 0.27193 0.31367 0.31367 Eigenvalues --- 0.35374 0.35374 0.35443 0.35443 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62828 0.62828 RFO step: Lambda=-6.13592145D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06081634 RMS(Int)= 0.00188839 Iteration 2 RMS(Cart)= 0.00237160 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48770 -0.00002 0.00000 -0.00003 -0.00003 2.48767 R2 2.02849 0.00007 0.00000 0.00019 0.00019 2.02868 R3 2.03105 -0.00034 0.00000 -0.00092 -0.00092 2.03012 R4 2.03274 0.00115 0.00000 0.00314 0.00314 2.03588 R5 2.85317 -0.00015 0.00000 -0.00049 -0.00049 2.85268 R6 2.05073 -0.00095 0.00000 -0.00268 -0.00268 2.04804 R7 2.04961 0.00143 0.00000 0.00401 0.00401 2.05362 R8 2.93938 -0.00154 0.00000 -0.00564 -0.00564 2.93375 R9 2.04961 -0.00018 0.00000 -0.00051 -0.00051 2.04910 R10 2.05073 0.00101 0.00000 0.00284 0.00284 2.05357 R11 2.85317 -0.00100 0.00000 -0.00317 -0.00317 2.85000 R12 2.48770 -0.00018 0.00000 -0.00028 -0.00028 2.48741 R13 2.03274 -0.00030 0.00000 -0.00082 -0.00082 2.03192 R14 2.02849 -0.00007 0.00000 -0.00019 -0.00019 2.02830 R15 2.03105 0.00013 0.00000 0.00034 0.00034 2.03139 A1 2.12701 0.00000 0.00000 -0.00002 -0.00002 2.12700 A2 2.12667 -0.00012 0.00000 -0.00076 -0.00076 2.12591 A3 2.02949 0.00013 0.00000 0.00079 0.00079 2.03028 A4 2.08631 -0.00001 0.00000 0.00155 0.00153 2.08785 A5 2.17160 0.00185 0.00000 0.00839 0.00837 2.17997 A6 2.02524 -0.00184 0.00000 -0.00986 -0.00987 2.01537 A7 1.91753 0.00007 0.00000 0.00496 0.00494 1.92247 A8 1.91024 0.00012 0.00000 -0.00708 -0.00717 1.90308 A9 1.96144 -0.00094 0.00000 -0.00466 -0.00473 1.95671 A10 1.88418 -0.00016 0.00000 0.00067 0.00071 1.88490 A11 1.89030 0.00126 0.00000 0.01465 0.01465 1.90495 A12 1.89844 -0.00032 0.00000 -0.00827 -0.00834 1.89010 A13 1.89844 0.00128 0.00000 0.00793 0.00793 1.90637 A14 1.89030 0.00160 0.00000 0.00851 0.00847 1.89877 A15 1.96144 -0.00366 0.00000 -0.01632 -0.01630 1.94514 A16 1.88418 -0.00103 0.00000 -0.00565 -0.00568 1.87850 A17 1.91024 0.00122 0.00000 0.00614 0.00618 1.91642 A18 1.91753 0.00068 0.00000 -0.00024 -0.00021 1.91731 A19 2.17160 -0.00047 0.00000 -0.00216 -0.00223 2.16937 A20 2.02524 -0.00028 0.00000 -0.00218 -0.00224 2.02300 A21 2.08631 0.00074 0.00000 0.00417 0.00410 2.09041 A22 2.12701 -0.00018 0.00000 -0.00109 -0.00109 2.12592 A23 2.12667 0.00019 0.00000 0.00117 0.00116 2.12784 A24 2.02949 -0.00001 0.00000 -0.00006 -0.00006 2.02943 D1 0.00429 -0.00002 0.00000 0.00168 0.00170 0.00599 D2 -3.12757 -0.00018 0.00000 -0.00774 -0.00775 -3.13532 D3 -3.13338 -0.00013 0.00000 -0.00167 -0.00165 -3.13503 D4 0.01794 -0.00029 0.00000 -0.01109 -0.01110 0.00684 D5 -0.08880 0.00085 0.00000 0.06785 0.06784 -0.02096 D6 1.97721 0.00077 0.00000 0.06736 0.06733 2.04454 D7 -2.19475 -0.00018 0.00000 0.04891 0.04892 -2.14584 D8 3.06222 0.00068 0.00000 0.05867 0.05869 3.12091 D9 -1.15496 0.00060 0.00000 0.05819 0.05818 -1.09679 D10 0.95626 -0.00034 0.00000 0.03973 0.03976 0.99603 D11 -3.05453 0.00038 0.00000 0.06004 0.06001 -2.99451 D12 -1.01090 0.00074 0.00000 0.06235 0.06236 -0.94854 D13 1.11067 0.00035 0.00000 0.05742 0.05741 1.16808 D14 1.10709 0.00003 0.00000 0.04674 0.04670 1.15380 D15 -3.13246 0.00039 0.00000 0.04904 0.04905 -3.08342 D16 -1.01090 -0.00001 0.00000 0.04412 0.04410 -0.96680 D17 -0.93653 -0.00030 0.00000 0.04238 0.04239 -0.89415 D18 1.10709 0.00006 0.00000 0.04468 0.04473 1.15183 D19 -3.05453 -0.00034 0.00000 0.03976 0.03978 -3.01474 D20 1.90984 0.00022 0.00000 0.05076 0.05076 1.96059 D21 -1.22233 0.00060 0.00000 0.07212 0.07208 -1.15025 D22 -0.20139 0.00018 0.00000 0.04722 0.04724 -0.15415 D23 2.94963 0.00055 0.00000 0.06858 0.06856 3.01819 D24 -2.26739 0.00030 0.00000 0.05055 0.05058 -2.21681 D25 0.88362 0.00067 0.00000 0.07191 0.07191 0.95553 D26 -3.12757 0.00018 0.00000 0.01045 0.01047 -3.11710 D27 0.01794 0.00007 0.00000 0.00728 0.00730 0.02525 D28 0.00429 -0.00022 0.00000 -0.01164 -0.01166 -0.00737 D29 -3.13338 -0.00032 0.00000 -0.01481 -0.01483 3.13498 Item Value Threshold Converged? Maximum Force 0.003664 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.283085 0.001800 NO RMS Displacement 0.061089 0.001200 NO Predicted change in Energy=-3.270970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580448 1.549132 -1.300833 2 6 0 0.616674 1.432082 -0.411793 3 1 0 1.526481 2.257976 -2.105256 4 1 0 2.464308 0.939758 -1.261283 5 1 0 -0.257385 2.057228 -0.488465 6 6 0 0.624503 0.466504 0.748559 7 1 0 1.528740 -0.130680 0.731201 8 1 0 0.611591 1.029275 1.678131 9 6 0 -0.608760 -0.476350 0.732522 10 1 0 -0.636548 -1.043674 1.656186 11 1 0 -1.510913 0.128006 0.690200 12 6 0 -0.567551 -1.418272 -0.444598 13 6 0 -0.399105 -2.720097 -0.347248 14 1 0 -0.656997 -0.962522 -1.414366 15 1 0 -0.354019 -3.351086 -1.214348 16 1 0 -0.299743 -3.210723 0.604048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316417 0.000000 3 H 1.073530 2.092287 0.000000 4 H 1.074296 2.092312 1.824694 0.000000 5 H 2.072615 1.077342 2.415883 3.041973 0.000000 6 C 2.507174 1.509575 3.488150 2.765559 2.199627 7 H 2.636969 2.140216 3.708257 2.447676 3.076487 8 H 3.175400 2.128394 4.081758 3.475735 2.550676 9 C 3.609674 2.540327 4.482051 3.927387 2.834307 10 H 4.514607 3.460704 5.452342 4.696907 3.789312 11 H 3.942122 2.727935 4.645116 4.502178 2.585050 12 C 3.761984 3.086743 4.545057 3.926760 3.489588 13 C 4.801486 4.275110 5.619580 4.735940 4.781512 14 H 3.365628 2.891629 3.951773 3.658503 3.183688 15 H 5.268945 4.946215 5.982606 5.133859 5.457665 16 H 5.460761 4.840186 6.370407 5.324090 5.380213 6 7 8 9 10 6 C 0.000000 7 H 1.083778 0.000000 8 H 1.086730 1.755942 0.000000 9 C 1.552472 2.165270 2.156465 0.000000 10 H 2.166720 2.525396 2.419804 1.084335 0.000000 11 H 2.162866 3.050916 2.508648 1.086700 1.752277 12 C 2.529228 2.726689 3.447730 1.508154 2.135036 13 C 3.521788 3.403633 4.379664 2.498852 2.623075 14 H 2.891816 3.173778 3.891029 2.201776 3.071692 15 H 4.402784 4.207251 5.337265 3.481279 3.693771 16 H 3.794353 3.584158 4.467859 2.754776 2.432393 11 12 13 14 15 11 H 0.000000 12 C 2.137446 0.000000 13 C 3.228638 1.316283 0.000000 14 H 2.519449 1.075248 2.072274 0.000000 15 H 4.131560 2.091383 1.073332 2.415997 0.000000 16 H 3.552670 2.093863 1.074966 3.042373 1.824613 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 2.309515 -0.940241 0.137174 2 6 0 1.671503 0.128199 -0.292163 3 1 0 3.045046 -1.440767 -0.463605 4 1 0 2.122080 -1.359522 1.108349 5 1 0 1.882757 0.515554 -1.275013 6 6 0 0.632650 0.888782 0.495945 7 1 0 0.473180 0.415356 1.457719 8 1 0 0.992230 1.898666 0.674323 9 6 0 -0.721622 0.979680 -0.257618 10 1 0 -1.381918 1.655148 0.274862 11 1 0 -0.545842 1.400667 -1.243918 12 6 0 -1.372530 -0.374581 -0.387324 13 6 0 -2.486341 -0.723484 0.221193 14 1 0 -0.853944 -1.088158 -1.002169 15 1 0 -2.903291 -1.707094 0.117716 16 1 0 -3.029348 -0.039977 0.848498 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9129981 1.9346736 1.6765936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7334815497 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= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001288 0.003229 0.001012 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722943. 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) = -231.692437306 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000389327 -0.000194236 -0.000360599 2 6 0.000360729 -0.000205264 -0.000303081 3 1 -0.000077854 -0.000037823 0.000044147 4 1 0.000102846 0.000004984 0.000103400 5 1 0.000133161 0.000244418 0.000502622 6 6 -0.000541427 0.000471735 0.000054023 7 1 -0.000176552 0.000195966 0.000277007 8 1 0.000210466 0.000307412 0.000157940 9 6 0.000200944 -0.000097399 -0.000595905 10 1 0.000092791 -0.000035732 -0.000100192 11 1 -0.000042697 0.000027400 0.000268086 12 6 0.000357245 -0.000723344 -0.000071892 13 6 -0.000365858 -0.000175741 -0.000062511 14 1 0.000284078 0.000296947 0.000213650 15 1 -0.000045874 -0.000102338 -0.000049688 16 1 -0.000102671 0.000023017 -0.000077007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723344 RMS 0.000263925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000644682 RMS 0.000250631 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.01D-04 DEPred=-3.27D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7605D-01 Trust test= 1.23D+00 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00240 0.00355 0.00636 0.01705 0.01774 Eigenvalues --- 0.03183 0.03194 0.03194 0.03204 0.04175 Eigenvalues --- 0.04424 0.05427 0.05461 0.09149 0.09183 Eigenvalues --- 0.12699 0.13187 0.15782 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21421 0.21993 Eigenvalues --- 0.21994 0.24405 0.27673 0.31363 0.31862 Eigenvalues --- 0.35313 0.35409 0.35438 0.35463 0.36516 Eigenvalues --- 0.36577 0.36632 0.36723 0.36800 0.36853 Eigenvalues --- 0.62827 0.62861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.52391521D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43137 -0.43137 Iteration 1 RMS(Cart)= 0.06319287 RMS(Int)= 0.00207196 Iteration 2 RMS(Cart)= 0.00287619 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00001153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 -0.00014 -0.00001 -0.00032 -0.00034 2.48733 R2 2.02868 -0.00005 0.00008 -0.00022 -0.00014 2.02854 R3 2.03012 0.00009 -0.00040 0.00039 -0.00001 2.03011 R4 2.03588 0.00000 0.00135 -0.00018 0.00117 2.03705 R5 2.85268 -0.00011 -0.00021 -0.00048 -0.00069 2.85200 R6 2.04804 -0.00026 -0.00116 -0.00090 -0.00206 2.04598 R7 2.05362 0.00029 0.00173 0.00096 0.00269 2.05631 R8 2.93375 0.00018 -0.00243 0.00127 -0.00116 2.93259 R9 2.04910 -0.00007 -0.00022 -0.00025 -0.00047 2.04862 R10 2.05357 0.00004 0.00122 0.00001 0.00123 2.05480 R11 2.85000 0.00047 -0.00137 0.00230 0.00093 2.85093 R12 2.48741 0.00017 -0.00012 0.00041 0.00029 2.48770 R13 2.03192 -0.00009 -0.00035 -0.00031 -0.00066 2.03126 R14 2.02830 0.00010 -0.00008 0.00039 0.00031 2.02862 R15 2.03139 -0.00009 0.00015 -0.00036 -0.00022 2.03118 A1 2.12700 -0.00007 -0.00001 -0.00060 -0.00061 2.12639 A2 2.12591 -0.00001 -0.00033 -0.00008 -0.00041 2.12550 A3 2.03028 0.00008 0.00034 0.00067 0.00101 2.03129 A4 2.08785 0.00005 0.00066 0.00088 0.00154 2.08939 A5 2.17997 0.00041 0.00361 0.00223 0.00584 2.18581 A6 2.01537 -0.00047 -0.00426 -0.00312 -0.00738 2.00798 A7 1.92247 0.00033 0.00213 0.00039 0.00252 1.92499 A8 1.90308 -0.00006 -0.00309 0.00056 -0.00256 1.90052 A9 1.95671 -0.00058 -0.00204 -0.00342 -0.00549 1.95122 A10 1.88490 -0.00020 0.00031 -0.00192 -0.00160 1.88330 A11 1.90495 -0.00012 0.00632 -0.00428 0.00204 1.90699 A12 1.89010 0.00064 -0.00360 0.00886 0.00523 1.89533 A13 1.90637 0.00016 0.00342 0.00275 0.00617 1.91254 A14 1.89877 -0.00039 0.00365 -0.00542 -0.00179 1.89699 A15 1.94514 0.00033 -0.00703 0.00349 -0.00354 1.94160 A16 1.87850 0.00001 -0.00245 -0.00102 -0.00348 1.87502 A17 1.91642 -0.00023 0.00267 -0.00092 0.00176 1.91819 A18 1.91731 0.00010 -0.00009 0.00095 0.00086 1.91818 A19 2.16937 0.00057 -0.00096 0.00389 0.00290 2.17227 A20 2.02300 -0.00063 -0.00097 -0.00475 -0.00574 2.01725 A21 2.09041 0.00006 0.00177 0.00117 0.00291 2.09332 A22 2.12592 0.00006 -0.00047 0.00059 0.00012 2.12604 A23 2.12784 -0.00002 0.00050 -0.00028 0.00022 2.12806 A24 2.02943 -0.00004 -0.00003 -0.00032 -0.00035 2.02908 D1 0.00599 -0.00003 0.00073 -0.00149 -0.00074 0.00525 D2 -3.13532 -0.00003 -0.00335 -0.00087 -0.00422 -3.13955 D3 -3.13503 -0.00009 -0.00071 -0.00412 -0.00482 -3.13985 D4 0.00684 -0.00009 -0.00479 -0.00350 -0.00830 -0.00146 D5 -0.02096 0.00020 0.02926 0.05377 0.08303 0.06208 D6 2.04454 0.00011 0.02904 0.05200 0.08102 2.12556 D7 -2.14584 0.00051 0.02110 0.06130 0.08240 -2.06343 D8 3.12091 0.00020 0.02532 0.05437 0.07970 -3.08258 D9 -1.09679 0.00011 0.02509 0.05260 0.07769 -1.01910 D10 0.99603 0.00051 0.01715 0.06190 0.07907 1.07509 D11 -2.99451 0.00004 0.02589 -0.00857 0.01730 -2.97721 D12 -0.94854 -0.00008 0.02690 -0.01133 0.01558 -0.93296 D13 1.16808 0.00000 0.02476 -0.01153 0.01323 1.18131 D14 1.15380 0.00009 0.02015 -0.00379 0.01634 1.17014 D15 -3.08342 -0.00002 0.02116 -0.00654 0.01462 -3.06880 D16 -0.96680 0.00005 0.01902 -0.00675 0.01227 -0.95453 D17 -0.89415 0.00003 0.01828 -0.00411 0.01417 -0.87998 D18 1.15183 -0.00009 0.01930 -0.00687 0.01244 1.16427 D19 -3.01474 -0.00001 0.01716 -0.00707 0.01010 -3.00465 D20 1.96059 0.00053 0.02189 0.07120 0.09309 2.05369 D21 -1.15025 0.00040 0.03109 0.05939 0.09048 -1.05977 D22 -0.15415 0.00025 0.02038 0.06607 0.08645 -0.06770 D23 3.01819 0.00013 0.02958 0.05426 0.08384 3.10203 D24 -2.21681 0.00032 0.02182 0.06730 0.08913 -2.12769 D25 0.95553 0.00019 0.03102 0.05549 0.08651 1.04204 D26 -3.11710 -0.00011 0.00452 -0.00821 -0.00369 -3.12078 D27 0.02525 0.00002 0.00315 -0.00213 0.00102 0.02627 D28 -0.00737 0.00001 -0.00503 0.00393 -0.00110 -0.00847 D29 3.13498 0.00014 -0.00640 0.01001 0.00361 3.13858 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.311053 0.001800 NO RMS Displacement 0.063407 0.001200 NO Predicted change in Energy=-1.594586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539820 1.535023 -1.322537 2 6 0 0.615262 1.451320 -0.389441 3 1 0 1.475439 2.249719 -2.120893 4 1 0 2.401563 0.893547 -1.324377 5 1 0 -0.236858 2.110794 -0.420919 6 6 0 0.629435 0.480294 0.765820 7 1 0 1.542752 -0.101064 0.756533 8 1 0 0.599311 1.041111 1.697837 9 6 0 -0.589064 -0.479903 0.726480 10 1 0 -0.635940 -1.045445 1.650171 11 1 0 -1.498079 0.113196 0.661205 12 6 0 -0.504986 -1.421993 -0.448855 13 6 0 -0.418135 -2.731756 -0.348969 14 1 0 -0.492394 -0.955837 -1.417329 15 1 0 -0.341514 -3.361493 -1.214970 16 1 0 -0.424888 -3.230956 0.602902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316238 0.000000 3 H 1.073456 2.091715 0.000000 4 H 1.074288 2.091910 1.825197 0.000000 5 H 2.073888 1.077963 2.416853 3.042892 0.000000 6 C 2.510475 1.509211 3.489942 2.771306 2.194844 7 H 2.645622 2.140885 3.716220 2.461096 3.073388 8 H 3.201743 2.127265 4.100126 3.521883 2.516451 9 C 3.576387 2.534818 4.452027 3.877658 2.855220 10 H 4.497748 3.458231 5.434791 4.672692 3.796119 11 H 3.896877 2.713050 4.598545 4.445075 2.598474 12 C 3.699796 3.084544 4.494359 3.817891 3.543057 13 C 4.794457 4.309022 5.616087 4.695204 4.846475 14 H 3.216095 2.842158 3.826612 3.435673 3.234557 15 H 5.246605 4.975951 5.967220 5.063774 5.530587 16 H 5.502904 4.897996 6.408440 5.358615 5.442229 6 7 8 9 10 6 C 0.000000 7 H 1.082687 0.000000 8 H 1.088153 1.755191 0.000000 9 C 1.551859 2.165424 2.160845 0.000000 10 H 2.170514 2.537152 2.425248 1.084086 0.000000 11 H 2.161486 3.049860 2.516878 1.087352 1.750368 12 C 2.526073 2.718647 3.448860 1.508647 2.136551 13 C 3.557727 3.462333 4.411250 2.501329 2.624432 14 H 2.843785 3.098086 3.857963 2.198130 3.072165 15 H 4.430079 4.250610 5.362137 3.483399 3.695917 16 H 3.861544 3.700194 4.527518 2.758717 2.432648 11 12 13 14 15 11 H 0.000000 12 C 2.138989 0.000000 13 C 3.206319 1.316434 0.000000 14 H 2.544512 1.074897 2.073836 0.000000 15 H 4.114747 2.091726 1.073498 2.418863 0.000000 16 H 3.512619 2.094029 1.074852 3.043364 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273600 -0.967506 0.130233 2 6 0 1.687438 0.137051 -0.280681 3 1 0 3.010517 -1.472543 -0.464913 4 1 0 2.042468 -1.410651 1.081178 5 1 0 1.943611 0.552059 -1.242007 6 6 0 0.646245 0.909570 0.491880 7 1 0 0.491313 0.461123 1.465072 8 1 0 1.003275 1.926027 0.644922 9 6 0 -0.706859 0.969166 -0.265632 10 1 0 -1.372454 1.664097 0.233664 11 1 0 -0.528612 1.351758 -1.267722 12 6 0 -1.350573 -0.393065 -0.342927 13 6 0 -2.512924 -0.699247 0.193909 14 1 0 -0.781969 -1.146579 -0.857036 15 1 0 -2.923140 -1.689138 0.128820 16 1 0 -3.106566 0.028032 0.717321 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9342907 1.9462955 1.6729532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8613929948 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005749 0.002490 0.003671 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722971. 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) = -231.692620764 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000051233 -0.000096315 0.000045160 2 6 -0.000872903 0.000628159 0.000273669 3 1 -0.000053673 -0.000086477 -0.000047881 4 1 0.000135919 -0.000043341 0.000021750 5 1 0.000497807 -0.000050256 -0.000205782 6 6 0.000081772 0.001586832 0.001069311 7 1 0.000442552 -0.000423774 0.000086561 8 1 -0.000002977 -0.000602248 -0.000637166 9 6 -0.000589792 -0.000046095 -0.000779475 10 1 0.000509668 -0.000188842 0.000044869 11 1 0.000155142 -0.000149560 -0.000165390 12 6 -0.000000052 -0.000666847 0.000454013 13 6 -0.000611350 0.000078749 -0.000074505 14 1 0.000080439 0.000012630 -0.000055928 15 1 -0.000056439 0.000029823 -0.000012218 16 1 0.000232654 0.000017562 -0.000016987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586832 RMS 0.000428785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001698827 RMS 0.000336818 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-04 DEPred=-1.59D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 8.4853D-01 8.8956D-01 Trust test= 1.15D+00 RLast= 2.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00209 0.00301 0.00640 0.01711 0.01791 Eigenvalues --- 0.03177 0.03194 0.03196 0.03240 0.04235 Eigenvalues --- 0.04437 0.05427 0.05461 0.09128 0.09205 Eigenvalues --- 0.12697 0.13260 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16100 0.21925 0.21987 Eigenvalues --- 0.22119 0.25765 0.29122 0.31391 0.31931 Eigenvalues --- 0.35396 0.35414 0.35445 0.36198 0.36519 Eigenvalues --- 0.36622 0.36634 0.36799 0.36805 0.38070 Eigenvalues --- 0.62827 0.62881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.55341469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18795 -0.24229 0.05434 Iteration 1 RMS(Cart)= 0.02380070 RMS(Int)= 0.00024066 Iteration 2 RMS(Cart)= 0.00038983 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 0.00007 -0.00006 0.00015 0.00009 2.48742 R2 2.02854 -0.00002 -0.00004 -0.00001 -0.00004 2.02850 R3 2.03011 0.00013 0.00005 0.00024 0.00029 2.03040 R4 2.03705 -0.00042 0.00005 -0.00080 -0.00075 2.03630 R5 2.85200 0.00016 -0.00010 0.00057 0.00046 2.85246 R6 2.04598 0.00060 -0.00024 0.00162 0.00138 2.04736 R7 2.05631 -0.00086 0.00029 -0.00224 -0.00195 2.05436 R8 2.93259 0.00080 0.00009 0.00236 0.00245 2.93504 R9 2.04862 0.00011 -0.00006 0.00032 0.00026 2.04888 R10 2.05480 -0.00020 0.00008 -0.00021 -0.00013 2.05467 R11 2.85093 0.00008 0.00035 -0.00044 -0.00009 2.85084 R12 2.48770 -0.00016 0.00007 -0.00038 -0.00031 2.48739 R13 2.03126 0.00006 -0.00008 0.00008 0.00000 2.03126 R14 2.02862 -0.00001 0.00007 -0.00011 -0.00004 2.02858 R15 2.03118 -0.00002 -0.00006 0.00001 -0.00005 2.03113 A1 2.12639 0.00000 -0.00011 0.00003 -0.00008 2.12631 A2 2.12550 0.00001 -0.00004 -0.00004 -0.00008 2.12542 A3 2.03129 -0.00001 0.00015 0.00002 0.00016 2.03145 A4 2.08939 -0.00003 0.00021 -0.00064 -0.00044 2.08895 A5 2.18581 -0.00062 0.00064 -0.00214 -0.00150 2.18431 A6 2.00798 0.00064 -0.00085 0.00277 0.00192 2.00991 A7 1.92499 0.00001 0.00021 0.00132 0.00153 1.92652 A8 1.90052 0.00003 -0.00009 0.00036 0.00027 1.90079 A9 1.95122 0.00030 -0.00077 0.00148 0.00071 1.95193 A10 1.88330 0.00003 -0.00034 -0.00059 -0.00093 1.88237 A11 1.90699 -0.00022 -0.00041 0.00049 0.00007 1.90707 A12 1.89533 -0.00015 0.00144 -0.00321 -0.00177 1.89356 A13 1.91254 -0.00066 0.00073 -0.00396 -0.00322 1.90932 A14 1.89699 -0.00040 -0.00080 0.00130 0.00050 1.89749 A15 1.94160 0.00170 0.00022 0.00597 0.00619 1.94779 A16 1.87502 0.00042 -0.00035 0.00137 0.00103 1.87604 A17 1.91819 -0.00056 -0.00001 -0.00303 -0.00303 1.91515 A18 1.91818 -0.00054 0.00017 -0.00179 -0.00163 1.91655 A19 2.17227 0.00019 0.00067 0.00027 0.00093 2.17320 A20 2.01725 -0.00007 -0.00096 -0.00014 -0.00110 2.01615 A21 2.09332 -0.00011 0.00032 0.00001 0.00033 2.09365 A22 2.12604 -0.00005 0.00008 -0.00060 -0.00052 2.12551 A23 2.12806 0.00004 -0.00002 0.00049 0.00047 2.12852 A24 2.02908 0.00001 -0.00006 0.00014 0.00007 2.02915 D1 0.00525 -0.00008 -0.00023 -0.00201 -0.00224 0.00301 D2 -3.13955 -0.00011 -0.00037 -0.00558 -0.00595 3.13769 D3 -3.13985 -0.00003 -0.00082 -0.00041 -0.00122 -3.14107 D4 -0.00146 -0.00006 -0.00096 -0.00398 -0.00494 -0.00639 D5 0.06208 0.00001 0.01192 0.01268 0.02460 0.08668 D6 2.12556 0.00006 0.01157 0.01296 0.02453 2.15009 D7 -2.06343 0.00008 0.01283 0.01012 0.02295 -2.04048 D8 -3.08258 -0.00002 0.01179 0.00925 0.02104 -3.06155 D9 -1.01910 0.00003 0.01144 0.00953 0.02097 -0.99813 D10 1.07509 0.00005 0.01270 0.00669 0.01939 1.09448 D11 -2.97721 0.00001 -0.00001 0.01444 0.01444 -2.96278 D12 -0.93296 -0.00009 -0.00046 0.01461 0.01415 -0.91882 D13 1.18131 0.00004 -0.00063 0.01700 0.01637 1.19768 D14 1.17014 -0.00005 0.00053 0.01144 0.01198 1.18212 D15 -3.06880 -0.00014 0.00008 0.01161 0.01169 -3.05711 D16 -0.95453 -0.00001 -0.00009 0.01400 0.01391 -0.94062 D17 -0.87998 0.00013 0.00036 0.01369 0.01405 -0.86593 D18 1.16427 0.00003 -0.00009 0.01386 0.01376 1.17803 D19 -3.00465 0.00016 -0.00026 0.01625 0.01599 -2.98866 D20 2.05369 0.00007 0.01474 0.02139 0.03613 2.08981 D21 -1.05977 -0.00009 0.01309 0.01542 0.02851 -1.03126 D22 -0.06770 0.00016 0.01368 0.02448 0.03816 -0.02954 D23 3.10203 0.00000 0.01203 0.01851 0.03054 3.13257 D24 -2.12769 0.00030 0.01400 0.02570 0.03970 -2.08799 D25 1.04204 0.00015 0.01235 0.01974 0.03209 1.07413 D26 -3.12078 -0.00013 -0.00126 -0.00467 -0.00594 -3.12673 D27 0.02627 -0.00028 -0.00020 -0.01130 -0.01151 0.01476 D28 -0.00847 0.00003 0.00043 0.00154 0.00197 -0.00651 D29 3.13858 -0.00012 0.00148 -0.00509 -0.00361 3.13498 Item Value Threshold Converged? Maximum Force 0.001699 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.101395 0.001800 NO RMS Displacement 0.023754 0.001200 NO Predicted change in Energy=-2.815103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530045 1.545939 -1.324817 2 6 0 0.615946 1.466457 -0.381043 3 1 0 1.462045 2.264080 -2.119744 4 1 0 2.385966 0.896633 -1.339655 5 1 0 -0.229433 2.134400 -0.399245 6 6 0 0.633969 0.485260 0.765860 7 1 0 1.551516 -0.090745 0.755252 8 1 0 0.597551 1.036845 1.701947 9 6 0 -0.579520 -0.482906 0.717007 10 1 0 -0.629628 -1.044456 1.643120 11 1 0 -1.491495 0.104230 0.641128 12 6 0 -0.484860 -1.433559 -0.450539 13 6 0 -0.434933 -2.744461 -0.342810 14 1 0 -0.438738 -0.972558 -1.420464 15 1 0 -0.354266 -3.379898 -1.204243 16 1 0 -0.472441 -3.238704 0.610904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316284 0.000000 3 H 1.073434 2.091690 0.000000 4 H 1.074439 2.092034 1.825399 0.000000 5 H 2.073338 1.077565 2.416201 3.042491 0.000000 6 C 2.509766 1.509456 3.489502 2.769823 2.196041 7 H 2.646863 2.142740 3.717366 2.461678 3.075047 8 H 3.207807 2.126912 4.105945 3.531209 2.510685 9 C 3.568686 2.536704 4.445344 3.863560 2.866858 10 H 4.492548 3.457366 5.429610 4.664610 3.799545 11 H 3.882418 2.709577 4.583750 4.425620 2.607062 12 C 3.701569 3.102692 4.499914 3.802889 3.577459 13 C 4.820063 4.340234 5.642828 4.712615 4.883513 14 H 3.198138 2.853340 3.818088 3.388121 3.277177 15 H 5.275324 5.010601 5.999302 5.080938 5.574145 16 H 5.536225 4.930222 6.440444 5.392235 5.472633 6 7 8 9 10 6 C 0.000000 7 H 1.083415 0.000000 8 H 1.087120 1.754349 0.000000 9 C 1.553154 2.167157 2.159918 0.000000 10 H 2.169400 2.540722 2.416866 1.084221 0.000000 11 H 2.162946 3.051386 2.521749 1.087283 1.751081 12 C 2.532444 2.721013 3.450754 1.508597 2.134424 13 C 3.578100 3.491980 4.421009 2.501749 2.621419 14 H 2.838300 3.077734 3.855003 2.197353 3.070367 15 H 4.449423 4.276699 5.372106 3.483462 3.692911 16 H 3.887939 3.745249 4.540438 2.759918 2.430000 11 12 13 14 15 11 H 0.000000 12 C 2.137720 0.000000 13 C 3.193665 1.316268 0.000000 14 H 2.553024 1.074897 2.073883 0.000000 15 H 4.103393 2.091258 1.073478 2.418507 0.000000 16 H 3.494938 2.094126 1.074828 3.043520 1.824462 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 2.275523 -0.970555 0.128123 2 6 0 1.700585 0.141191 -0.279395 3 1 0 3.013242 -1.476722 -0.465026 4 1 0 2.033131 -1.419174 1.073854 5 1 0 1.968852 0.561678 -1.234575 6 6 0 0.653825 0.910563 0.489252 7 1 0 0.501824 0.467863 1.466340 8 1 0 1.002537 1.929763 0.635752 9 6 0 -0.701130 0.957594 -0.268489 10 1 0 -1.363516 1.662245 0.221661 11 1 0 -0.524287 1.322736 -1.277243 12 6 0 -1.353991 -0.401297 -0.323750 13 6 0 -2.535590 -0.682246 0.183649 14 1 0 -0.777818 -1.172737 -0.801565 15 1 0 -2.953262 -1.669733 0.130965 16 1 0 -3.136037 0.062583 0.673493 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0099182 1.9302736 1.6609826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6756391421 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002572 0.000554 0.001493 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692651815 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123944 -0.000117975 -0.000060135 2 6 -0.000535031 -0.000094063 0.000112983 3 1 0.000050320 0.000021436 0.000007278 4 1 0.000038050 0.000005339 -0.000010231 5 1 0.000208194 -0.000071954 -0.000118648 6 6 -0.000063805 0.000889907 0.000455351 7 1 0.000018662 -0.000137399 -0.000098894 8 1 -0.000012654 -0.000258682 -0.000104924 9 6 -0.000043227 -0.000250877 -0.000170510 10 1 0.000173625 -0.000044692 0.000100441 11 1 0.000177207 -0.000020467 -0.000058828 12 6 -0.000062667 0.000118218 0.000183487 13 6 0.000043717 -0.000036566 -0.000038324 14 1 0.000004727 -0.000004653 -0.000171689 15 1 -0.000087317 -0.000006464 -0.000010710 16 1 -0.000033745 0.000008893 -0.000016645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889907 RMS 0.000192836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377928 RMS 0.000120761 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 2 3 4 DE= -3.11D-05 DEPred=-2.82D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.4270D+00 3.3188D-01 Trust test= 1.10D+00 RLast= 1.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00207 0.00308 0.00642 0.01709 0.01760 Eigenvalues --- 0.03156 0.03194 0.03197 0.03269 0.04237 Eigenvalues --- 0.04753 0.05422 0.05470 0.09167 0.09236 Eigenvalues --- 0.12730 0.13263 0.15973 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16034 0.21932 0.22018 Eigenvalues --- 0.22157 0.24299 0.28138 0.31459 0.31895 Eigenvalues --- 0.35399 0.35432 0.35446 0.35741 0.36559 Eigenvalues --- 0.36585 0.36635 0.36725 0.36802 0.36834 Eigenvalues --- 0.62864 0.62909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.07887611D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98351 0.16658 -0.31298 0.16288 Iteration 1 RMS(Cart)= 0.01199354 RMS(Int)= 0.00004674 Iteration 2 RMS(Cart)= 0.00009269 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48742 0.00019 -0.00005 0.00037 0.00032 2.48774 R2 2.02850 0.00001 -0.00005 0.00007 0.00002 2.02852 R3 2.03040 0.00003 0.00014 -0.00006 0.00009 2.03048 R4 2.03630 -0.00021 -0.00032 -0.00029 -0.00061 2.03569 R5 2.85246 -0.00011 -0.00003 -0.00018 -0.00021 2.85224 R6 2.04736 0.00009 0.00011 0.00045 0.00056 2.04791 R7 2.05436 -0.00022 -0.00022 -0.00079 -0.00101 2.05335 R8 2.93504 0.00002 0.00070 -0.00028 0.00042 2.93545 R9 2.04888 0.00010 0.00001 0.00033 0.00033 2.04921 R10 2.05467 -0.00016 -0.00028 -0.00008 -0.00036 2.05431 R11 2.85084 -0.00002 0.00066 -0.00098 -0.00032 2.85052 R12 2.48739 0.00003 0.00009 -0.00017 -0.00007 2.48731 R13 2.03126 0.00015 0.00003 0.00036 0.00039 2.03165 R14 2.02858 0.00001 0.00008 -0.00010 -0.00002 2.02856 R15 2.03113 -0.00002 -0.00009 0.00006 -0.00002 2.03111 A1 2.12631 0.00003 -0.00009 0.00027 0.00019 2.12649 A2 2.12542 0.00001 0.00006 -0.00005 0.00001 2.12544 A3 2.03145 -0.00004 0.00002 -0.00022 -0.00020 2.03125 A4 2.08895 0.00003 -0.00001 -0.00020 -0.00020 2.08875 A5 2.18431 -0.00036 -0.00046 -0.00132 -0.00178 2.18253 A6 2.00991 0.00032 0.00047 0.00151 0.00198 2.01189 A7 1.92652 -0.00007 -0.00045 -0.00088 -0.00134 1.92518 A8 1.90079 0.00025 0.00078 0.00237 0.00317 1.90396 A9 1.95193 -0.00009 -0.00006 -0.00019 -0.00024 1.95169 A10 1.88237 0.00002 -0.00034 0.00068 0.00034 1.88270 A11 1.90707 -0.00005 -0.00208 0.00095 -0.00114 1.90593 A12 1.89356 -0.00005 0.00217 -0.00293 -0.00075 1.89282 A13 1.90932 -0.00017 -0.00031 -0.00089 -0.00121 1.90811 A14 1.89749 -0.00017 -0.00166 0.00078 -0.00087 1.89662 A15 1.94779 0.00038 0.00202 0.00033 0.00235 1.95014 A16 1.87604 0.00013 0.00039 0.00066 0.00105 1.87710 A17 1.91515 -0.00001 -0.00069 0.00127 0.00056 1.91572 A18 1.91655 -0.00017 0.00019 -0.00214 -0.00195 1.91460 A19 2.17320 0.00005 0.00078 -0.00061 0.00017 2.17337 A20 2.01615 0.00005 -0.00048 0.00079 0.00031 2.01646 A21 2.09365 -0.00010 -0.00024 -0.00017 -0.00041 2.09324 A22 2.12551 0.00000 0.00020 -0.00041 -0.00020 2.12531 A23 2.12852 0.00000 -0.00016 0.00032 0.00015 2.12868 A24 2.02915 0.00000 -0.00004 0.00009 0.00005 2.02920 D1 0.00301 0.00003 -0.00035 0.00056 0.00021 0.00321 D2 3.13769 0.00005 0.00073 -0.00081 -0.00008 3.13761 D3 -3.14107 -0.00002 -0.00043 -0.00062 -0.00106 3.14105 D4 -0.00639 -0.00001 0.00064 -0.00200 -0.00135 -0.00774 D5 0.08668 -0.00012 0.00101 0.00046 0.00147 0.08815 D6 2.15009 0.00001 0.00079 0.00221 0.00301 2.15310 D7 -2.04048 0.00005 0.00402 0.00000 0.00402 -2.03646 D8 -3.06155 -0.00011 0.00206 -0.00087 0.00118 -3.06036 D9 -0.99813 0.00003 0.00184 0.00088 0.00273 -0.99541 D10 1.09448 0.00007 0.00507 -0.00133 0.00374 1.09822 D11 -2.96278 -0.00014 -0.00742 -0.00994 -0.01734 -2.98012 D12 -0.91882 -0.00017 -0.00805 -0.00920 -0.01725 -0.93607 D13 1.19768 -0.00025 -0.00764 -0.01114 -0.01878 1.17890 D14 1.18212 0.00005 -0.00535 -0.00935 -0.01470 1.16742 D15 -3.05711 0.00001 -0.00599 -0.00861 -0.01460 -3.07172 D16 -0.94062 -0.00007 -0.00557 -0.01056 -0.01613 -0.95675 D17 -0.86593 0.00008 -0.00501 -0.00903 -0.01404 -0.87997 D18 1.17803 0.00005 -0.00565 -0.00830 -0.01395 1.16408 D19 -2.98866 -0.00004 -0.00523 -0.01024 -0.01548 -3.00414 D20 2.08981 0.00010 0.00511 0.00984 0.01495 2.10476 D21 -1.03126 0.00004 0.00137 0.00952 0.01090 -1.02036 D22 -0.02954 0.00008 0.00465 0.00988 0.01453 -0.01501 D23 3.13257 0.00001 0.00091 0.00956 0.01048 -3.14013 D24 -2.08799 0.00002 0.00448 0.00960 0.01407 -2.07391 D25 1.07413 -0.00004 0.00074 0.00928 0.01002 1.08415 D26 -3.12673 -0.00011 -0.00216 -0.00259 -0.00476 -3.13149 D27 0.01476 0.00000 -0.00085 -0.00265 -0.00350 0.01126 D28 -0.00651 -0.00004 0.00170 -0.00225 -0.00054 -0.00705 D29 3.13498 0.00006 0.00302 -0.00231 0.00072 3.13570 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.031075 0.001800 NO RMS Displacement 0.011982 0.001200 NO Predicted change in Energy=-9.168358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530184 1.537993 -1.325598 2 6 0 0.612555 1.463857 -0.384580 3 1 0 1.462714 2.248247 -2.127642 4 1 0 2.389296 0.892683 -1.330307 5 1 0 -0.235095 2.128046 -0.412707 6 6 0 0.632103 0.492616 0.770593 7 1 0 1.553764 -0.077431 0.767077 8 1 0 0.587457 1.048589 1.703099 9 6 0 -0.573751 -0.485465 0.723160 10 1 0 -0.613184 -1.051643 1.647176 11 1 0 -1.490276 0.095159 0.655122 12 6 0 -0.481575 -1.429369 -0.449830 13 6 0 -0.437835 -2.741091 -0.350172 14 1 0 -0.435656 -0.963033 -1.417441 15 1 0 -0.363023 -3.371515 -1.215791 16 1 0 -0.475955 -3.241086 0.600501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316455 0.000000 3 H 1.073446 2.091961 0.000000 4 H 1.074486 2.092235 1.825336 0.000000 5 H 2.073100 1.077241 2.416197 3.042292 0.000000 6 C 2.508661 1.509343 3.488828 2.767953 2.197011 7 H 2.643754 2.141905 3.714359 2.457286 3.075066 8 H 3.209557 2.128727 4.108507 3.531640 2.513653 9 C 3.566277 2.536586 4.443809 3.859490 2.869725 10 H 4.487497 3.458065 5.426590 4.654105 3.807426 11 H 3.889499 2.715919 4.593443 4.430469 2.616939 12 C 3.690445 3.093888 4.485552 3.795928 3.566137 13 C 4.809898 4.334292 5.627164 4.707191 4.873757 14 H 3.182467 2.838194 3.797435 3.381069 3.256453 15 H 5.263037 5.002348 5.978839 5.076590 5.559360 16 H 5.529380 4.928664 6.429150 5.387553 5.469203 6 7 8 9 10 6 C 0.000000 7 H 1.083709 0.000000 8 H 1.086585 1.754368 0.000000 9 C 1.553376 2.166735 2.159168 0.000000 10 H 2.168842 2.533639 2.419844 1.084398 0.000000 11 H 2.162359 3.050984 2.514808 1.087094 1.751747 12 C 2.534510 2.729690 3.452276 1.508428 2.134814 13 C 3.585769 3.508532 4.430442 2.501671 2.621903 14 H 2.836638 3.084510 3.851123 2.197570 3.071033 15 H 4.457298 4.296141 5.381510 3.483277 3.693367 16 H 3.898366 3.762475 4.554984 2.760082 2.430641 11 12 13 14 15 11 H 0.000000 12 C 2.136021 0.000000 13 C 3.187877 1.316228 0.000000 14 H 2.554900 1.075104 2.073778 0.000000 15 H 4.097419 2.091095 1.073465 2.418000 0.000000 16 H 3.487458 2.094169 1.074815 3.043557 1.824467 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 2.267818 -0.974336 0.132464 2 6 0 1.697003 0.136097 -0.284863 3 1 0 2.998839 -1.492161 -0.458935 4 1 0 2.029404 -1.409579 1.085482 5 1 0 1.961825 0.543138 -1.246442 6 6 0 0.659773 0.919032 0.482784 7 1 0 0.514362 0.487274 1.466077 8 1 0 1.010391 1.938962 0.614982 9 6 0 -0.701909 0.960134 -0.263613 10 1 0 -1.363067 1.660800 0.234239 11 1 0 -0.534557 1.327834 -1.272851 12 6 0 -1.349720 -0.400969 -0.319261 13 6 0 -2.533111 -0.684974 0.182122 14 1 0 -0.769993 -1.171010 -0.795499 15 1 0 -2.948616 -1.673141 0.125473 16 1 0 -3.137714 0.057977 0.669672 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9780487 1.9374235 1.6634142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7267589953 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001757 -0.000351 0.000354 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692659917 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000069241 0.000031771 0.000064404 2 6 -0.000046833 -0.000001197 0.000093086 3 1 0.000014095 0.000004526 -0.000001886 4 1 -0.000025678 -0.000009020 -0.000022464 5 1 -0.000016154 -0.000003453 -0.000046161 6 6 0.000007049 0.000026289 -0.000044947 7 1 -0.000084433 -0.000005319 -0.000056231 8 1 0.000025872 0.000064716 0.000042913 9 6 0.000084480 -0.000064422 -0.000084401 10 1 0.000004767 0.000017904 -0.000028773 11 1 -0.000000790 0.000073118 0.000056224 12 6 -0.000044929 0.000046923 0.000037131 13 6 0.000030607 -0.000096239 -0.000028004 14 1 0.000005071 -0.000063366 0.000033289 15 1 -0.000004746 -0.000025620 -0.000005552 16 1 -0.000017617 0.000003388 -0.000008628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096239 RMS 0.000044579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000209886 RMS 0.000053642 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 2 3 4 5 DE= -8.10D-06 DEPred=-9.17D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 1.4270D+00 1.7387D-01 Trust test= 8.84D-01 RLast= 5.80D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00239 0.00349 0.00612 0.01717 0.01739 Eigenvalues --- 0.03154 0.03190 0.03201 0.03288 0.04197 Eigenvalues --- 0.04870 0.05459 0.05500 0.09054 0.09236 Eigenvalues --- 0.12751 0.13269 0.15617 0.15993 0.16000 Eigenvalues --- 0.16001 0.16022 0.16035 0.20712 0.22033 Eigenvalues --- 0.22538 0.23027 0.27824 0.31481 0.31842 Eigenvalues --- 0.35393 0.35435 0.35491 0.35839 0.36521 Eigenvalues --- 0.36636 0.36662 0.36692 0.36808 0.36814 Eigenvalues --- 0.62866 0.62984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.90622119D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81667 0.24101 -0.06367 -0.03587 0.04185 Iteration 1 RMS(Cart)= 0.00365879 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48774 0.00001 -0.00005 0.00010 0.00005 2.48779 R2 2.02852 0.00000 -0.00001 0.00003 0.00001 2.02853 R3 2.03048 -0.00002 0.00004 -0.00007 -0.00003 2.03045 R4 2.03569 0.00001 -0.00007 0.00005 -0.00002 2.03567 R5 2.85224 -0.00005 0.00009 -0.00026 -0.00017 2.85207 R6 2.04791 -0.00007 0.00010 -0.00024 -0.00014 2.04778 R7 2.05335 0.00007 -0.00011 0.00022 0.00010 2.05345 R8 2.93545 0.00002 0.00031 -0.00028 0.00003 2.93548 R9 2.04921 -0.00003 -0.00002 -0.00003 -0.00005 2.04917 R10 2.05431 0.00004 -0.00007 0.00010 0.00003 2.05434 R11 2.85052 0.00006 0.00018 -0.00005 0.00013 2.85064 R12 2.48731 0.00012 0.00001 0.00015 0.00015 2.48746 R13 2.03165 -0.00006 -0.00003 -0.00004 -0.00008 2.03158 R14 2.02856 0.00002 0.00001 0.00003 0.00004 2.02859 R15 2.03111 -0.00001 -0.00001 -0.00001 -0.00002 2.03109 A1 2.12649 0.00001 -0.00003 0.00012 0.00008 2.12657 A2 2.12544 0.00000 0.00003 -0.00001 0.00002 2.12545 A3 2.03125 -0.00001 0.00001 -0.00011 -0.00010 2.03115 A4 2.08875 0.00000 -0.00006 0.00001 -0.00005 2.08870 A5 2.18253 -0.00007 -0.00015 -0.00031 -0.00045 2.18208 A6 2.01189 0.00007 0.00021 0.00030 0.00050 2.01239 A7 1.92518 -0.00004 0.00011 -0.00045 -0.00034 1.92484 A8 1.90396 -0.00009 -0.00025 0.00017 -0.00008 1.90388 A9 1.95169 0.00018 0.00032 0.00034 0.00066 1.95235 A10 1.88270 0.00004 -0.00014 0.00035 0.00022 1.88292 A11 1.90593 -0.00008 -0.00041 -0.00007 -0.00048 1.90545 A12 1.89282 -0.00002 0.00035 -0.00034 0.00001 1.89283 A13 1.90811 -0.00005 -0.00033 -0.00007 -0.00040 1.90771 A14 1.89662 -0.00012 -0.00016 -0.00045 -0.00060 1.89602 A15 1.95014 0.00021 0.00063 0.00027 0.00090 1.95105 A16 1.87710 0.00003 0.00012 -0.00025 -0.00012 1.87698 A17 1.91572 -0.00010 -0.00055 0.00022 -0.00033 1.91539 A18 1.91460 0.00002 0.00027 0.00024 0.00051 1.91510 A19 2.17337 0.00003 0.00010 -0.00002 0.00008 2.17345 A20 2.01646 0.00003 0.00001 0.00029 0.00029 2.01676 A21 2.09324 -0.00006 -0.00009 -0.00027 -0.00037 2.09287 A22 2.12531 0.00002 0.00005 0.00007 0.00012 2.12543 A23 2.12868 -0.00001 -0.00005 -0.00002 -0.00007 2.12861 A24 2.02920 -0.00001 0.00000 -0.00005 -0.00005 2.02914 D1 0.00321 0.00000 -0.00023 0.00014 -0.00009 0.00312 D2 3.13761 0.00002 0.00002 0.00091 0.00094 3.13854 D3 3.14105 0.00002 0.00022 0.00002 0.00024 3.14129 D4 -0.00774 0.00004 0.00048 0.00079 0.00127 -0.00647 D5 0.08815 -0.00003 -0.00219 -0.00300 -0.00519 0.08296 D6 2.15310 -0.00005 -0.00244 -0.00274 -0.00517 2.14793 D7 -2.03646 -0.00002 -0.00195 -0.00284 -0.00479 -2.04125 D8 -3.06036 -0.00001 -0.00194 -0.00226 -0.00420 -3.06457 D9 -0.99541 -0.00004 -0.00219 -0.00200 -0.00419 -0.99959 D10 1.09822 -0.00001 -0.00170 -0.00210 -0.00380 1.09441 D11 -2.98012 0.00004 0.00140 0.00120 0.00260 -2.97752 D12 -0.93607 -0.00002 0.00128 0.00061 0.00189 -0.93418 D13 1.17890 0.00006 0.00190 0.00079 0.00269 1.18159 D14 1.16742 0.00002 0.00133 0.00159 0.00292 1.17034 D15 -3.07172 -0.00004 0.00121 0.00100 0.00221 -3.06950 D16 -0.95675 0.00004 0.00184 0.00118 0.00302 -0.95373 D17 -0.87997 0.00003 0.00153 0.00139 0.00292 -0.87705 D18 1.16408 -0.00004 0.00140 0.00081 0.00221 1.16629 D19 -3.00414 0.00004 0.00203 0.00098 0.00302 -3.00112 D20 2.10476 0.00001 -0.00334 0.00314 -0.00020 2.10456 D21 -1.02036 0.00001 -0.00391 0.00359 -0.00032 -1.02067 D22 -0.01501 0.00000 -0.00296 0.00289 -0.00007 -0.01508 D23 -3.14013 0.00000 -0.00353 0.00335 -0.00018 -3.14031 D24 -2.07391 0.00001 -0.00294 0.00291 -0.00003 -2.07394 D25 1.08415 0.00001 -0.00351 0.00337 -0.00014 1.08401 D26 -3.13149 -0.00001 0.00011 -0.00048 -0.00037 -3.13186 D27 0.01126 0.00002 -0.00033 0.00085 0.00052 0.01177 D28 -0.00705 0.00000 0.00071 -0.00095 -0.00025 -0.00729 D29 3.13570 0.00002 0.00026 0.00038 0.00064 3.13634 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.011863 0.001800 NO RMS Displacement 0.003659 0.001200 NO Predicted change in Energy=-9.879836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531896 1.542571 -1.324155 2 6 0 0.612343 1.464678 -0.385283 3 1 0 1.464716 2.254143 -2.125063 4 1 0 2.392262 0.898960 -1.328353 5 1 0 -0.236621 2.127138 -0.414038 6 6 0 0.632641 0.491897 0.768462 7 1 0 1.553849 -0.078726 0.762589 8 1 0 0.589748 1.046730 1.701792 9 6 0 -0.573496 -0.485901 0.721900 10 1 0 -0.612816 -1.050923 1.646599 11 1 0 -1.489560 0.095492 0.653938 12 6 0 -0.482585 -1.431714 -0.449736 13 6 0 -0.439617 -2.743395 -0.348175 14 1 0 -0.437016 -0.967206 -1.418198 15 1 0 -0.366036 -3.375266 -1.212870 16 1 0 -0.477985 -3.241920 0.603249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316482 0.000000 3 H 1.073453 2.092039 0.000000 4 H 1.074468 2.092254 1.825270 0.000000 5 H 2.073086 1.077228 2.416254 3.042272 0.000000 6 C 2.508310 1.509252 3.488602 2.767417 2.197256 7 H 2.642647 2.141527 3.713321 2.455778 3.075072 8 H 3.207781 2.128632 4.107096 3.528834 2.515334 9 C 3.568434 2.537091 4.446049 3.862267 2.869114 10 H 4.489029 3.458006 5.428170 4.656488 3.806286 11 H 3.890512 2.715262 4.594602 4.432108 2.614960 12 C 3.697176 3.097113 4.492688 3.803782 3.567520 13 C 4.817562 4.337727 5.635531 4.716677 4.875206 14 H 3.191306 2.842908 3.807011 3.390496 3.259365 15 H 5.272537 5.006713 5.989490 5.088276 5.561594 16 H 5.535870 4.931335 6.436185 5.395952 5.469909 6 7 8 9 10 6 C 0.000000 7 H 1.083637 0.000000 8 H 1.086640 1.754493 0.000000 9 C 1.553392 2.166344 2.159233 0.000000 10 H 2.168544 2.533985 2.418544 1.084372 0.000000 11 H 2.161941 3.050327 2.515229 1.087110 1.751663 12 C 2.535353 2.728988 3.452776 1.508495 2.134616 13 C 3.586604 3.508299 4.430238 2.501852 2.621752 14 H 2.838067 3.083630 3.852859 2.197794 3.070976 15 H 4.458472 4.295994 5.381712 3.483504 3.693242 16 H 3.898996 3.762915 4.554050 2.760224 2.430479 11 12 13 14 15 11 H 0.000000 12 C 2.136457 0.000000 13 C 3.188399 1.316309 0.000000 14 H 2.555566 1.075064 2.073598 0.000000 15 H 4.097979 2.091256 1.073486 2.417840 0.000000 16 H 3.487717 2.094193 1.074805 3.043395 1.824446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.272701 -0.971777 0.132585 2 6 0 1.697750 0.136187 -0.285713 3 1 0 3.004895 -1.488023 -0.458756 4 1 0 2.036462 -1.406682 1.086278 5 1 0 1.960369 0.542801 -1.248063 6 6 0 0.659578 0.916815 0.482830 7 1 0 0.514015 0.482656 1.464964 8 1 0 1.009564 1.936713 0.617382 9 6 0 -0.702192 0.958750 -0.263395 10 1 0 -1.362431 1.660099 0.234657 11 1 0 -0.534171 1.326822 -1.272405 12 6 0 -1.352167 -0.401389 -0.319189 13 6 0 -2.535986 -0.683747 0.182325 14 1 0 -0.774020 -1.172403 -0.795682 15 1 0 -2.953237 -1.671178 0.125289 16 1 0 -3.139553 0.060157 0.669685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9962372 1.9325058 1.6609294 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6782451285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000070 -0.000114 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660915 A.U. after 8 cycles NFock= 8 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 0.000003394 0.000020587 0.000017841 2 6 0.000031789 -0.000005924 0.000015897 3 1 0.000002440 -0.000000322 0.000000792 4 1 -0.000007565 -0.000005746 -0.000006831 5 1 -0.000026725 -0.000008862 -0.000015649 6 6 -0.000011448 -0.000082992 -0.000075320 7 1 -0.000003262 0.000014038 0.000001493 8 1 0.000011250 0.000031647 0.000017367 9 6 0.000035763 -0.000004269 0.000013885 10 1 -0.000012719 -0.000001184 -0.000008719 11 1 -0.000037559 -0.000004552 0.000012591 12 6 0.000010640 0.000043005 0.000021232 13 6 -0.000047200 -0.000003250 0.000001699 14 1 0.000023077 0.000004618 -0.000000184 15 1 0.000014675 0.000003822 0.000001825 16 1 0.000013450 -0.000000614 0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082992 RMS 0.000023501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069792 RMS 0.000015718 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 2 3 4 5 6 DE= -9.98D-07 DEPred=-9.88D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.40D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00360 0.00441 0.01723 0.01763 Eigenvalues --- 0.03154 0.03175 0.03202 0.03362 0.04274 Eigenvalues --- 0.04927 0.05471 0.05511 0.09176 0.09427 Eigenvalues --- 0.12773 0.13329 0.15727 0.15994 0.16000 Eigenvalues --- 0.16003 0.16028 0.16059 0.21476 0.22006 Eigenvalues --- 0.22448 0.25446 0.28490 0.31497 0.33535 Eigenvalues --- 0.35399 0.35461 0.35569 0.35876 0.36559 Eigenvalues --- 0.36637 0.36683 0.36774 0.36809 0.37068 Eigenvalues --- 0.62890 0.63177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.85407471D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06825 -0.05578 -0.01374 0.00185 -0.00057 Iteration 1 RMS(Cart)= 0.00153447 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00001 0.00001 -0.00001 0.00000 2.48779 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 0.00000 0.00000 -0.00001 2.03045 R4 2.03567 0.00002 -0.00001 0.00003 0.00002 2.03569 R5 2.85207 -0.00001 -0.00002 -0.00004 -0.00006 2.85202 R6 2.04778 -0.00001 -0.00001 -0.00002 -0.00003 2.04775 R7 2.05345 0.00003 0.00000 0.00007 0.00007 2.05352 R8 2.93548 -0.00003 0.00000 -0.00004 -0.00004 2.93545 R9 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R10 2.05434 0.00003 0.00000 0.00008 0.00008 2.05442 R11 2.85064 -0.00005 0.00001 -0.00014 -0.00014 2.85050 R12 2.48746 0.00000 0.00001 0.00001 0.00002 2.48749 R13 2.03158 0.00000 0.00000 0.00000 0.00000 2.03158 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12657 0.00000 0.00001 0.00002 0.00003 2.12660 A2 2.12545 0.00000 0.00000 0.00000 0.00000 2.12546 A3 2.03115 0.00000 -0.00001 -0.00002 -0.00003 2.03112 A4 2.08870 0.00000 0.00000 -0.00003 -0.00004 2.08866 A5 2.18208 0.00001 -0.00005 -0.00003 -0.00008 2.18200 A6 2.01239 0.00000 0.00005 0.00006 0.00012 2.01250 A7 1.92484 -0.00001 -0.00004 0.00000 -0.00004 1.92480 A8 1.90388 -0.00001 0.00003 -0.00023 -0.00019 1.90369 A9 1.95235 0.00000 0.00004 0.00010 0.00014 1.95248 A10 1.88292 0.00000 0.00002 -0.00005 -0.00003 1.88289 A11 1.90545 0.00002 -0.00005 0.00015 0.00010 1.90555 A12 1.89283 0.00001 0.00000 0.00003 0.00003 1.89286 A13 1.90771 0.00003 -0.00003 0.00017 0.00013 1.90785 A14 1.89602 0.00003 -0.00005 0.00007 0.00002 1.89604 A15 1.95105 -0.00007 0.00008 -0.00011 -0.00003 1.95102 A16 1.87698 -0.00002 0.00000 -0.00011 -0.00010 1.87688 A17 1.91539 0.00001 -0.00001 -0.00005 -0.00006 1.91532 A18 1.91510 0.00002 0.00001 0.00003 0.00004 1.91515 A19 2.17345 -0.00001 0.00001 0.00001 0.00002 2.17346 A20 2.01676 0.00000 0.00002 0.00000 0.00002 2.01677 A21 2.09287 0.00001 -0.00003 -0.00001 -0.00004 2.09283 A22 2.12543 0.00000 0.00001 -0.00001 0.00000 2.12543 A23 2.12861 0.00000 0.00000 0.00001 0.00001 2.12861 A24 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 D1 0.00312 0.00000 0.00000 0.00011 0.00010 0.00322 D2 3.13854 0.00000 0.00007 -0.00006 0.00001 3.13855 D3 3.14129 0.00001 0.00000 0.00045 0.00045 -3.14144 D4 -0.00647 0.00001 0.00007 0.00028 0.00035 -0.00612 D5 0.08296 0.00000 -0.00032 -0.00161 -0.00193 0.08102 D6 2.14793 -0.00001 -0.00030 -0.00181 -0.00211 2.14582 D7 -2.04125 -0.00001 -0.00026 -0.00186 -0.00212 -2.04337 D8 -3.06457 0.00000 -0.00025 -0.00177 -0.00202 -3.06659 D9 -0.99959 -0.00002 -0.00023 -0.00197 -0.00220 -1.00179 D10 1.09441 -0.00002 -0.00019 -0.00202 -0.00221 1.09220 D11 -2.97752 0.00000 -0.00005 -0.00025 -0.00030 -2.97782 D12 -0.93418 0.00001 -0.00010 -0.00024 -0.00034 -0.93452 D13 1.18159 0.00000 -0.00006 -0.00023 -0.00029 1.18130 D14 1.17034 -0.00001 0.00001 -0.00041 -0.00040 1.16994 D15 -3.06950 0.00001 -0.00004 -0.00040 -0.00044 -3.06994 D16 -0.95373 0.00000 -0.00001 -0.00039 -0.00040 -0.95412 D17 -0.87705 -0.00001 0.00001 -0.00045 -0.00044 -0.87749 D18 1.16629 0.00000 -0.00003 -0.00044 -0.00048 1.16581 D19 -3.00112 -0.00001 0.00000 -0.00043 -0.00043 -3.00155 D20 2.10456 0.00001 0.00018 0.00200 0.00218 2.10674 D21 -1.02067 0.00002 0.00013 0.00216 0.00229 -1.01838 D22 -0.01508 0.00000 0.00018 0.00189 0.00207 -0.01301 D23 -3.14031 0.00001 0.00013 0.00206 0.00218 -3.13813 D24 -2.07394 0.00001 0.00017 0.00203 0.00221 -2.07173 D25 1.08401 0.00001 0.00012 0.00220 0.00232 1.08633 D26 -3.13186 0.00002 -0.00008 0.00046 0.00038 -3.13148 D27 0.01177 -0.00001 0.00001 -0.00034 -0.00033 0.01144 D28 -0.00729 0.00001 -0.00003 0.00029 0.00026 -0.00703 D29 3.13634 -0.00001 0.00006 -0.00051 -0.00045 3.13589 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005055 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-1.595179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532415 1.543836 -1.323811 2 6 0 0.611990 1.464436 -0.385922 3 1 0 1.464826 2.255123 -2.124936 4 1 0 2.393803 0.901593 -1.327126 5 1 0 -0.238196 2.125294 -0.415811 6 6 0 0.632927 0.491895 0.767974 7 1 0 1.554367 -0.078327 0.761970 8 1 0 0.590186 1.047090 1.701137 9 6 0 -0.572888 -0.486305 0.722176 10 1 0 -0.611567 -1.051377 1.646858 11 1 0 -1.489239 0.094782 0.654794 12 6 0 -0.482333 -1.432061 -0.449439 13 6 0 -0.441191 -2.743823 -0.348011 14 1 0 -0.435280 -0.967521 -1.417815 15 1 0 -0.367438 -3.375665 -1.212712 16 1 0 -0.480660 -3.242412 0.603334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 1.073452 2.092052 0.000000 4 H 1.074466 2.092251 1.825251 0.000000 5 H 2.073070 1.077238 2.416247 3.042262 0.000000 6 C 2.508230 1.509222 3.488546 2.767306 2.197315 7 H 2.642418 2.141459 3.713116 2.455447 3.075125 8 H 3.207002 2.128490 4.106480 3.527688 2.515991 9 C 3.569290 2.537165 4.446768 3.863568 2.868358 10 H 4.489617 3.458122 5.428700 4.657352 3.805949 11 H 3.891661 2.715549 4.595701 4.433618 2.614246 12 C 3.698608 3.096979 4.493778 3.806368 3.565882 13 C 4.819889 4.338211 5.637360 4.720691 4.873819 14 H 3.191798 2.841830 3.807342 3.391979 3.257048 15 H 5.274777 5.006940 5.991253 5.092395 5.559884 16 H 5.538458 4.932234 6.438265 5.400184 5.468977 6 7 8 9 10 6 C 0.000000 7 H 1.083624 0.000000 8 H 1.086675 1.754492 0.000000 9 C 1.553371 2.166389 2.159261 0.000000 10 H 2.168615 2.533994 2.418826 1.084362 0.000000 11 H 2.161966 3.050408 2.515101 1.087152 1.751622 12 C 2.535253 2.729149 3.452748 1.508422 2.134499 13 C 3.587342 3.509869 4.431001 2.501806 2.621623 14 H 2.837012 3.082341 3.852026 2.197741 3.070885 15 H 4.458909 4.297109 5.382223 3.483447 3.693110 16 H 3.900286 3.765359 4.555404 2.760209 2.430373 11 12 13 14 15 11 H 0.000000 12 C 2.136455 0.000000 13 C 3.187742 1.316321 0.000000 14 H 2.556370 1.075065 2.073588 0.000000 15 H 4.097563 2.091263 1.073486 2.417815 0.000000 16 H 3.486652 2.094207 1.074805 3.043391 1.824445 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 2.274234 -0.970780 0.132810 2 6 0 1.697438 0.135843 -0.286488 3 1 0 3.006040 -1.487289 -0.458780 4 1 0 2.039749 -1.404453 1.087494 5 1 0 1.958050 0.540990 -1.250013 6 6 0 0.659691 0.916608 0.482434 7 1 0 0.514842 0.482747 1.464790 8 1 0 1.009919 1.936530 0.616462 9 6 0 -0.702549 0.958472 -0.262893 10 1 0 -1.362628 1.659684 0.235542 11 1 0 -0.535235 1.326693 -1.272011 12 6 0 -1.352372 -0.401673 -0.318344 13 6 0 -2.536845 -0.683655 0.181867 14 1 0 -0.773543 -1.173122 -0.793303 15 1 0 -2.953823 -1.671237 0.125440 16 1 0 -3.140962 0.060568 0.668054 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0016423 1.9313751 1.6602813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6711782459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000061 -0.000080 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661133 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000008910 0.000005376 -0.000007379 2 6 0.000021987 -0.000018559 -0.000026843 3 1 0.000003967 0.000006225 0.000005540 4 1 0.000001605 0.000002136 0.000001629 5 1 -0.000013732 -0.000002696 0.000006231 6 6 -0.000029502 -0.000050636 -0.000018434 7 1 0.000003860 0.000005606 0.000003366 8 1 0.000007854 0.000007035 0.000013397 9 6 0.000008218 0.000032084 0.000024194 10 1 -0.000004557 0.000006083 0.000004594 11 1 -0.000013139 -0.000008815 0.000003707 12 6 0.000018093 -0.000005156 -0.000009412 13 6 0.000010753 0.000011715 0.000001039 14 1 0.000007707 0.000007435 -0.000003459 15 1 -0.000008959 0.000003265 0.000000445 16 1 -0.000005245 -0.000001098 0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050636 RMS 0.000013794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056768 RMS 0.000012227 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 2 3 4 5 6 7 DE= -2.17D-07 DEPred=-1.60D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.64D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00202 0.00272 0.00375 0.01723 0.01804 Eigenvalues --- 0.03149 0.03181 0.03226 0.03774 0.04256 Eigenvalues --- 0.04986 0.05479 0.05519 0.09103 0.09453 Eigenvalues --- 0.12820 0.13325 0.15958 0.15998 0.16001 Eigenvalues --- 0.16007 0.16073 0.16093 0.21802 0.22126 Eigenvalues --- 0.22618 0.25734 0.29862 0.31740 0.32916 Eigenvalues --- 0.35334 0.35456 0.35565 0.35981 0.36526 Eigenvalues --- 0.36639 0.36680 0.36778 0.36809 0.37175 Eigenvalues --- 0.62906 0.63572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.50555497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54096 -0.50509 -0.03158 -0.01280 0.00851 Iteration 1 RMS(Cart)= 0.00180875 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 0.00000 0.00000 0.00000 0.00000 2.48779 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 -0.00001 0.00001 0.00000 2.03045 R4 2.03569 0.00001 0.00001 0.00001 0.00003 2.03571 R5 2.85202 0.00001 -0.00004 0.00006 0.00002 2.85204 R6 2.04775 0.00000 -0.00003 0.00003 0.00000 2.04775 R7 2.05352 0.00001 0.00005 0.00002 0.00007 2.05359 R8 2.93545 -0.00004 -0.00004 -0.00014 -0.00018 2.93527 R9 2.04915 0.00000 -0.00001 0.00001 -0.00001 2.04914 R10 2.05442 0.00001 0.00004 0.00001 0.00005 2.05447 R11 2.85050 0.00000 -0.00007 0.00004 -0.00003 2.85047 R12 2.48749 -0.00001 0.00002 -0.00003 -0.00001 2.48748 R13 2.03158 0.00001 0.00000 0.00002 0.00002 2.03160 R14 2.02859 0.00000 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12660 0.00000 0.00002 -0.00001 0.00001 2.12661 A2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12546 A3 2.03112 0.00000 -0.00002 0.00001 -0.00001 2.03111 A4 2.08866 0.00000 -0.00002 0.00000 -0.00002 2.08864 A5 2.18200 0.00003 -0.00005 0.00014 0.00009 2.18209 A6 2.01250 -0.00003 0.00007 -0.00014 -0.00007 2.01244 A7 1.92480 0.00000 -0.00005 0.00005 0.00000 1.92480 A8 1.90369 0.00001 -0.00010 0.00001 -0.00009 1.90360 A9 1.95248 -0.00002 0.00009 -0.00008 0.00001 1.95249 A10 1.88289 -0.00001 0.00000 -0.00009 -0.00009 1.88281 A11 1.90555 0.00001 0.00003 0.00011 0.00014 1.90569 A12 1.89286 0.00000 0.00003 0.00000 0.00002 1.89288 A13 1.90785 0.00002 0.00008 0.00001 0.00009 1.90794 A14 1.89604 0.00002 -0.00002 0.00009 0.00007 1.89611 A15 1.95102 -0.00006 -0.00002 -0.00015 -0.00017 1.95085 A16 1.87688 -0.00001 -0.00006 -0.00003 -0.00010 1.87678 A17 1.91532 0.00002 -0.00002 0.00009 0.00008 1.91540 A18 1.91515 0.00001 0.00005 -0.00002 0.00003 1.91518 A19 2.17346 0.00000 0.00000 0.00004 0.00004 2.17350 A20 2.01677 0.00000 0.00003 -0.00006 -0.00003 2.01674 A21 2.09283 0.00001 -0.00004 0.00003 -0.00001 2.09283 A22 2.12543 0.00000 0.00001 -0.00003 -0.00002 2.12541 A23 2.12861 0.00000 0.00000 0.00002 0.00001 2.12863 A24 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 D1 0.00322 0.00001 0.00007 0.00010 0.00017 0.00339 D2 3.13855 0.00001 0.00009 0.00050 0.00059 3.13914 D3 -3.14144 0.00000 0.00026 -0.00039 -0.00014 -3.14158 D4 -0.00612 0.00000 0.00027 0.00001 0.00028 -0.00583 D5 0.08102 0.00000 -0.00144 -0.00080 -0.00224 0.07879 D6 2.14582 -0.00001 -0.00152 -0.00087 -0.00240 2.14342 D7 -2.04337 -0.00001 -0.00150 -0.00092 -0.00242 -2.04579 D8 -3.06659 0.00000 -0.00142 -0.00041 -0.00183 -3.06842 D9 -1.00179 0.00000 -0.00151 -0.00048 -0.00199 -1.00379 D10 1.09220 -0.00001 -0.00148 -0.00053 -0.00202 1.09019 D11 -2.97782 0.00000 -0.00026 0.00045 0.00019 -2.97763 D12 -0.93452 0.00001 -0.00031 0.00047 0.00016 -0.93435 D13 1.18130 0.00000 -0.00028 0.00042 0.00014 1.18144 D14 1.16994 0.00000 -0.00028 0.00036 0.00008 1.17002 D15 -3.06994 0.00001 -0.00032 0.00038 0.00006 -3.06988 D16 -0.95412 0.00000 -0.00029 0.00033 0.00004 -0.95409 D17 -0.87749 0.00000 -0.00031 0.00041 0.00010 -0.87739 D18 1.16581 0.00000 -0.00036 0.00043 0.00007 1.16589 D19 -3.00155 -0.00001 -0.00033 0.00038 0.00005 -3.00150 D20 2.10674 0.00001 0.00093 0.00162 0.00255 2.10928 D21 -1.01838 0.00000 0.00103 0.00125 0.00229 -1.01610 D22 -0.01301 0.00001 0.00086 0.00164 0.00249 -0.01052 D23 -3.13813 0.00001 0.00096 0.00127 0.00223 -3.13590 D24 -2.07173 0.00000 0.00092 0.00163 0.00255 -2.06919 D25 1.08633 0.00000 0.00102 0.00126 0.00229 1.08862 D26 -3.13148 -0.00001 0.00022 -0.00065 -0.00043 -3.13191 D27 0.01144 0.00000 -0.00008 -0.00002 -0.00010 0.01134 D28 -0.00703 -0.00001 0.00011 -0.00027 -0.00016 -0.00719 D29 3.13589 0.00001 -0.00019 0.00036 0.00017 3.13606 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006703 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-9.111629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532801 1.545409 -1.323605 2 6 0 0.611582 1.464109 -0.386658 3 1 0 1.464783 2.256839 -2.124566 4 1 0 2.395445 0.904850 -1.326127 5 1 0 -0.239800 2.123414 -0.417280 6 6 0 0.633309 0.491754 0.767394 7 1 0 1.554969 -0.078106 0.761155 8 1 0 0.590839 1.047192 1.700467 9 6 0 -0.572202 -0.486706 0.722342 10 1 0 -0.610485 -1.051544 1.647181 11 1 0 -1.488792 0.094077 0.655131 12 6 0 -0.481643 -1.432646 -0.449104 13 6 0 -0.442768 -2.744468 -0.347626 14 1 0 -0.432811 -0.968195 -1.417446 15 1 0 -0.369295 -3.376421 -1.212265 16 1 0 -0.484207 -3.243001 0.603666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316481 0.000000 3 H 1.073451 2.092055 0.000000 4 H 1.074466 2.092257 1.825242 0.000000 5 H 2.073072 1.077252 2.416243 3.042272 0.000000 6 C 2.508296 1.509232 3.488596 2.767418 2.197290 7 H 2.642445 2.141467 3.713151 2.455474 3.075158 8 H 3.206326 2.128461 4.105838 3.526633 2.516559 9 C 3.570214 2.537106 4.447610 3.865176 2.867395 10 H 4.490368 3.458101 5.429384 4.658718 3.805228 11 H 3.892529 2.715490 4.596505 4.435091 2.613093 12 C 3.700209 3.096810 4.495336 3.809290 3.564416 13 C 4.822702 4.338813 5.639977 4.725510 4.872609 14 H 3.192278 2.840666 3.808113 3.393474 3.255093 15 H 5.277763 5.007443 5.994144 5.097651 5.558503 16 H 5.541802 4.933395 6.441277 5.405661 5.468133 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.086711 1.754465 0.000000 9 C 1.553278 2.166407 2.159222 0.000000 10 H 2.168598 2.534130 2.418824 1.084359 0.000000 11 H 2.161957 3.050470 2.515158 1.087181 1.751580 12 C 2.535015 2.728974 3.452603 1.508406 2.134538 13 C 3.588083 3.511387 4.431671 2.501813 2.621712 14 H 2.835769 3.080557 3.851107 2.197715 3.070904 15 H 4.459490 4.298380 5.382771 3.483436 3.693191 16 H 3.901801 3.768237 4.556803 2.760252 2.430506 11 12 13 14 15 11 H 0.000000 12 C 2.136484 0.000000 13 C 3.187008 1.316315 0.000000 14 H 2.557164 1.075074 2.073586 0.000000 15 H 4.096925 2.091244 1.073482 2.417786 0.000000 16 H 3.485388 2.094211 1.074806 3.043399 1.824448 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 2.276053 -0.969656 0.132921 2 6 0 1.697068 0.135491 -0.287255 3 1 0 3.007854 -1.485956 -0.458857 4 1 0 2.043666 -1.402122 1.088665 5 1 0 1.955722 0.539506 -1.251797 6 6 0 0.659682 0.916338 0.482088 7 1 0 0.515470 0.482715 1.464642 8 1 0 1.010034 1.936304 0.615740 9 6 0 -0.702858 0.958077 -0.262503 10 1 0 -1.362699 1.659461 0.235999 11 1 0 -0.536115 1.326016 -1.271849 12 6 0 -1.352570 -0.402135 -0.317145 13 6 0 -2.537905 -0.683461 0.181376 14 1 0 -0.772983 -1.174187 -0.790219 15 1 0 -2.954890 -1.671053 0.125256 16 1 0 -3.142879 0.061394 0.665532 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083909 1.9300242 1.6595014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6626515340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\react_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000054 -0.000095 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661217 A.U. after 8 cycles NFock= 8 Conv=0.88D-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 0.000000238 0.000008081 0.000004882 2 6 0.000023389 0.000003664 -0.000015339 3 1 -0.000005244 -0.000003472 -0.000002149 4 1 -0.000001319 -0.000002632 -0.000001303 5 1 -0.000006588 -0.000005165 0.000006327 6 6 -0.000022045 -0.000006010 0.000011879 7 1 0.000003231 -0.000000629 0.000001113 8 1 0.000005547 0.000002407 -0.000003600 9 6 0.000007602 0.000024043 0.000018320 10 1 -0.000002491 -0.000002146 0.000001925 11 1 0.000005138 -0.000009608 -0.000007050 12 6 -0.000013279 -0.000023024 -0.000015523 13 6 -0.000008617 0.000006194 -0.000000135 14 1 0.000004809 0.000007796 0.000000293 15 1 0.000005753 0.000000473 0.000000113 16 1 0.000003876 0.000000027 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024043 RMS 0.000009266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018051 RMS 0.000005338 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -8.42D-08 DEPred=-9.11D-08 R= 9.24D-01 Trust test= 9.24D-01 RLast= 7.98D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00199 0.00270 0.00378 0.01722 0.01866 Eigenvalues --- 0.03158 0.03196 0.03234 0.03958 0.04284 Eigenvalues --- 0.05023 0.05486 0.05535 0.09069 0.09501 Eigenvalues --- 0.12843 0.13369 0.15887 0.15997 0.16001 Eigenvalues --- 0.16004 0.16050 0.16088 0.21231 0.22077 Eigenvalues --- 0.22749 0.24616 0.28113 0.31605 0.33411 Eigenvalues --- 0.35361 0.35488 0.35695 0.36209 0.36526 Eigenvalues --- 0.36639 0.36700 0.36779 0.36822 0.36984 Eigenvalues --- 0.62929 0.63397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.04840693D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89378 0.22959 -0.17640 0.04518 0.00785 Iteration 1 RMS(Cart)= 0.00016362 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00001 -0.00001 0.00000 -0.00001 2.48778 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 2.03571 0.00000 0.00001 0.00000 0.00001 2.03572 R5 2.85204 0.00001 0.00000 0.00002 0.00002 2.85206 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R8 2.93527 0.00000 0.00001 -0.00003 -0.00002 2.93525 R9 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R10 2.05447 -0.00001 0.00001 -0.00003 -0.00002 2.05445 R11 2.85047 0.00002 -0.00002 0.00008 0.00006 2.85053 R12 2.48748 -0.00001 0.00000 -0.00001 -0.00001 2.48747 R13 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.12661 0.00000 0.00000 -0.00002 -0.00002 2.12659 A2 2.12546 0.00000 0.00000 0.00001 0.00001 2.12547 A3 2.03111 0.00000 0.00001 0.00001 0.00001 2.03112 A4 2.08864 0.00000 0.00000 0.00002 0.00002 2.08867 A5 2.18209 0.00002 0.00002 0.00006 0.00008 2.18217 A6 2.01244 -0.00002 -0.00002 -0.00008 -0.00011 2.01233 A7 1.92480 0.00000 0.00002 -0.00002 0.00000 1.92480 A8 1.90360 0.00000 -0.00004 0.00002 -0.00002 1.90358 A9 1.95249 -0.00001 -0.00002 -0.00002 -0.00004 1.95245 A10 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 A11 1.90569 0.00000 0.00003 -0.00003 0.00000 1.90569 A12 1.89288 0.00001 0.00001 0.00007 0.00007 1.89295 A13 1.90794 0.00000 0.00004 0.00001 0.00005 1.90799 A14 1.89611 0.00001 0.00003 -0.00001 0.00002 1.89613 A15 1.95085 -0.00001 -0.00005 0.00002 -0.00003 1.95082 A16 1.87678 0.00000 0.00000 0.00001 0.00001 1.87679 A17 1.91540 0.00000 0.00000 0.00004 0.00003 1.91544 A18 1.91518 -0.00001 -0.00001 -0.00007 -0.00008 1.91510 A19 2.17350 0.00000 -0.00001 0.00003 0.00002 2.17352 A20 2.01674 -0.00001 -0.00001 -0.00004 -0.00005 2.01669 A21 2.09283 0.00000 0.00002 0.00001 0.00003 2.09286 A22 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A23 2.12863 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00334 D2 3.13914 -0.00001 -0.00011 -0.00009 -0.00020 3.13894 D3 -3.14158 0.00000 0.00007 0.00007 0.00014 -3.14144 D4 -0.00583 0.00000 -0.00004 0.00003 -0.00001 -0.00584 D5 0.07879 0.00000 0.00026 -0.00018 0.00009 0.07887 D6 2.14342 0.00000 0.00024 -0.00019 0.00006 2.14348 D7 -2.04579 0.00000 0.00022 -0.00011 0.00011 -2.04568 D8 -3.06842 0.00000 0.00016 -0.00021 -0.00006 -3.06848 D9 -1.00379 0.00000 0.00014 -0.00023 -0.00009 -1.00387 D10 1.09019 0.00000 0.00011 -0.00014 -0.00003 1.09015 D11 -2.97763 0.00000 -0.00006 0.00001 -0.00005 -2.97768 D12 -0.93435 0.00000 -0.00002 0.00002 0.00000 -0.93436 D13 1.18144 0.00000 -0.00005 -0.00006 -0.00011 1.18134 D14 1.17002 0.00000 -0.00010 0.00007 -0.00003 1.17000 D15 -3.06988 0.00001 -0.00006 0.00009 0.00002 -3.06986 D16 -0.95409 0.00000 -0.00009 0.00001 -0.00008 -0.95417 D17 -0.87739 0.00000 -0.00011 0.00006 -0.00005 -0.87744 D18 1.16589 0.00000 -0.00007 0.00008 0.00000 1.16589 D19 -3.00150 -0.00001 -0.00010 -0.00001 -0.00010 -3.00160 D20 2.10928 0.00000 -0.00011 0.00003 -0.00008 2.10920 D21 -1.01610 0.00000 -0.00003 0.00015 0.00012 -1.01597 D22 -0.01052 0.00000 -0.00012 -0.00002 -0.00014 -0.01066 D23 -3.13590 0.00000 -0.00004 0.00010 0.00006 -3.13584 D24 -2.06919 0.00000 -0.00011 -0.00002 -0.00013 -2.06931 D25 1.08862 0.00000 -0.00003 0.00010 0.00007 1.08869 D26 -3.13191 0.00001 0.00015 0.00006 0.00021 -3.13170 D27 0.01134 0.00000 -0.00003 0.00008 0.00005 0.01139 D28 -0.00719 0.00000 0.00007 -0.00007 0.00000 -0.00720 D29 3.13606 -0.00001 -0.00011 -0.00005 -0.00016 3.13590 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000509 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.331550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8456 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7801 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.374 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6705 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.0246 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3041 -DE/DX = 0.0 ! ! A7 A(2,6,7) 110.2828 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.0682 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.8697 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8768 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.188 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.454 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3168 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.639 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7754 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5315 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7444 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7316 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.5325 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.551 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9101 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7768 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9614 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2617 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1944 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.8596 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9993 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.3341 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 4.5141 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 122.809 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -117.2152 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -175.8076 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -57.5128 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 62.463 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -170.6058 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -53.5345 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.6917 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0374 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8914 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6651 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2708 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8004 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9733 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 120.8531 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -58.218 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -0.6027 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -179.6737 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -118.5557 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 62.3733 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.4453 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.6497 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4121 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532801 1.545409 -1.323605 2 6 0 0.611582 1.464109 -0.386658 3 1 0 1.464783 2.256839 -2.124566 4 1 0 2.395445 0.904850 -1.326127 5 1 0 -0.239800 2.123414 -0.417280 6 6 0 0.633309 0.491754 0.767394 7 1 0 1.554969 -0.078106 0.761155 8 1 0 0.590839 1.047192 1.700467 9 6 0 -0.572202 -0.486706 0.722342 10 1 0 -0.610485 -1.051544 1.647181 11 1 0 -1.488792 0.094077 0.655131 12 6 0 -0.481643 -1.432646 -0.449104 13 6 0 -0.442768 -2.744468 -0.347626 14 1 0 -0.432811 -0.968195 -1.417446 15 1 0 -0.369295 -3.376421 -1.212265 16 1 0 -0.484207 -3.243001 0.603666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316481 0.000000 3 H 1.073451 2.092055 0.000000 4 H 1.074466 2.092257 1.825242 0.000000 5 H 2.073072 1.077252 2.416243 3.042272 0.000000 6 C 2.508296 1.509232 3.488596 2.767418 2.197290 7 H 2.642445 2.141467 3.713151 2.455474 3.075158 8 H 3.206326 2.128461 4.105838 3.526633 2.516559 9 C 3.570214 2.537106 4.447610 3.865176 2.867395 10 H 4.490368 3.458101 5.429384 4.658718 3.805228 11 H 3.892529 2.715490 4.596505 4.435091 2.613093 12 C 3.700209 3.096810 4.495336 3.809290 3.564416 13 C 4.822702 4.338813 5.639977 4.725510 4.872609 14 H 3.192278 2.840666 3.808113 3.393474 3.255093 15 H 5.277763 5.007443 5.994144 5.097651 5.558503 16 H 5.541802 4.933395 6.441277 5.405661 5.468133 6 7 8 9 10 6 C 0.000000 7 H 1.083623 0.000000 8 H 1.086711 1.754465 0.000000 9 C 1.553278 2.166407 2.159222 0.000000 10 H 2.168598 2.534130 2.418824 1.084359 0.000000 11 H 2.161957 3.050470 2.515158 1.087181 1.751580 12 C 2.535015 2.728974 3.452603 1.508406 2.134538 13 C 3.588083 3.511387 4.431671 2.501813 2.621712 14 H 2.835769 3.080557 3.851107 2.197715 3.070904 15 H 4.459490 4.298380 5.382771 3.483436 3.693191 16 H 3.901801 3.768237 4.556803 2.760252 2.430506 11 12 13 14 15 11 H 0.000000 12 C 2.136484 0.000000 13 C 3.187008 1.316315 0.000000 14 H 2.557164 1.075074 2.073586 0.000000 15 H 4.096925 2.091244 1.073482 2.417786 0.000000 16 H 3.485388 2.094211 1.074806 3.043399 1.824448 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 2.276053 -0.969656 0.132921 2 6 0 1.697068 0.135491 -0.287255 3 1 0 3.007854 -1.485956 -0.458857 4 1 0 2.043666 -1.402122 1.088665 5 1 0 1.955722 0.539506 -1.251797 6 6 0 0.659682 0.916338 0.482088 7 1 0 0.515470 0.482715 1.464642 8 1 0 1.010034 1.936304 0.615740 9 6 0 -0.702858 0.958077 -0.262503 10 1 0 -1.362699 1.659461 0.235999 11 1 0 -0.536115 1.326016 -1.271849 12 6 0 -1.352570 -0.402135 -0.317145 13 6 0 -2.537905 -0.683461 0.181376 14 1 0 -0.772983 -1.174187 -0.790219 15 1 0 -2.954890 -1.671053 0.125256 16 1 0 -3.142879 0.061394 0.665532 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0083909 1.9300242 1.6595014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65286 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50761 -0.47400 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29152 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50526 0.52541 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19479 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40005 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53736 1.59662 1.63877 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77062 2.01322 2.08155 2.33000 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195660 0.541969 0.395992 0.399409 -0.041058 -0.078916 2 C 0.541969 5.288905 -0.051574 -0.054380 0.397758 0.270162 3 H 0.395992 -0.051574 0.466347 -0.021371 -0.002095 0.002579 4 H 0.399409 -0.054380 -0.021371 0.464958 0.002299 -0.001786 5 H -0.041058 0.397758 -0.002095 0.002299 0.460386 -0.040617 6 C -0.078916 0.270162 0.002579 -0.001786 -0.040617 5.455942 7 H 0.001849 -0.048857 0.000054 0.002248 0.002208 0.388735 8 H 0.001059 -0.048693 -0.000063 0.000055 -0.000654 0.386851 9 C 0.000616 -0.091466 -0.000071 0.000001 0.000037 0.248856 10 H -0.000048 0.003525 0.000001 0.000000 -0.000037 -0.037513 11 H 0.000180 -0.001454 0.000000 0.000006 0.001978 -0.048718 12 C 0.000110 -0.000164 0.000002 0.000066 0.000154 -0.090462 13 C 0.000054 0.000198 0.000000 0.000004 0.000000 0.000541 14 H 0.001673 0.004259 0.000035 0.000050 0.000078 -0.001727 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000070 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001849 0.001059 0.000616 -0.000048 0.000180 0.000110 2 C -0.048857 -0.048693 -0.091466 0.003525 -0.001454 -0.000164 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 H 0.002248 0.000055 0.000001 0.000000 0.000006 0.000066 5 H 0.002208 -0.000654 0.000037 -0.000037 0.001978 0.000154 6 C 0.388735 0.386851 0.248856 -0.037513 -0.048718 -0.090462 7 H 0.489410 -0.021918 -0.041343 -0.000744 0.003157 -0.000313 8 H -0.021918 0.503834 -0.044843 -0.002192 -0.000457 0.004086 9 C -0.041343 -0.044843 5.462622 0.393967 0.383746 0.265646 10 H -0.000744 -0.002192 0.393967 0.491680 -0.023284 -0.050616 11 H 0.003157 -0.000457 0.383746 -0.023284 0.514257 -0.048364 12 C -0.000313 0.004086 0.265646 -0.050616 -0.048364 5.290716 13 C 0.000863 -0.000026 -0.080367 0.001973 0.000663 0.544567 14 H 0.000339 0.000020 -0.039526 0.002173 -0.000048 0.394989 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051773 16 H 0.000046 -0.000001 -0.001839 0.002396 0.000083 -0.054819 13 14 15 16 1 C 0.000054 0.001673 0.000000 0.000000 2 C 0.000198 0.004259 0.000001 -0.000001 3 H 0.000000 0.000035 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C 0.000541 -0.001727 -0.000070 0.000012 7 H 0.000863 0.000339 -0.000011 0.000046 8 H -0.000026 0.000020 0.000001 -0.000001 9 C -0.080367 -0.039526 0.002671 -0.001839 10 H 0.001973 0.002173 0.000058 0.002396 11 H 0.000663 -0.000048 -0.000066 0.000083 12 C 0.544567 0.394989 -0.051773 -0.054819 13 C 5.195739 -0.038972 0.396778 0.399796 14 H -0.038972 0.441877 -0.001941 0.002189 15 H 0.396778 -0.001941 0.467843 -0.021972 16 H 0.399796 0.002189 -0.021972 0.472547 Mulliken charges: 1 1 C -0.418551 2 C -0.210188 3 H 0.210164 4 H 0.208441 5 H 0.219564 6 C -0.453868 7 H 0.224277 8 H 0.222942 9 C -0.458707 10 H 0.218664 11 H 0.218320 12 C -0.203824 13 C -0.421811 14 H 0.234533 15 H 0.208480 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000054 2 C 0.009376 6 C -0.006649 9 C -0.021723 12 C 0.030709 13 C -0.011767 Electronic spatial extent (au): = 772.0673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2970 Z= -0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0482 YY= -37.4384 ZZ= -39.2186 XY= -0.8899 XZ= -2.1005 YZ= -0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1465 YY= 1.4634 ZZ= -0.3169 XY= -0.8899 XZ= -2.1005 YZ= -0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7483 YYY= -0.4716 ZZZ= -0.0855 XYY= -0.1317 XXY= -4.9280 XXZ= 1.0520 XZZ= 4.0067 YZZ= 0.8154 YYZ= 0.1321 XYZ= -1.8114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8807 YYYY= -212.8760 ZZZZ= -90.0037 XXXY= -11.2242 XXXZ= -30.2853 YYYX= 2.8082 YYYZ= 1.4234 ZZZX= -2.5781 ZZZY= -2.9705 XXYY= -148.5379 XXZZ= -145.8846 YYZZ= -50.9558 XXYZ= 1.3001 YYXZ= 0.0239 ZZXY= -3.3535 N-N= 2.176626515340D+02 E-N=-9.735421042071D+02 KE= 2.312810513135D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|DV1111|13-Mar-20 14|0||# opt hf/3-21g geom=connectivity||react_gauch3||0,1|C,1.53280070 91,1.5454093409,-1.3236048525|C,0.611582153,1.4641090854,-0.3866584999 |H,1.4647827454,2.2568391496,-2.1245657659|H,2.395445006,0.9048502063, -1.3261274703|H,-0.2397998946,2.1234138183,-0.4172796846|C,0.633308543 ,0.4917543365,0.7673936748|H,1.5549694446,-0.0781056935,0.7611554204|H ,0.590839203,1.0471915572,1.7004672046|C,-0.5722024785,-0.486706402,0. 7223419354|H,-0.6104850648,-1.051543584,1.647180887|H,-1.4887916543,0. 0940767012,0.6551306271|C,-0.4816431003,-1.4326458149,-0.449104277|C,- 0.4427679848,-2.7444678061,-0.3476257851|H,-0.4328111044,-0.9681946939 ,-1.417445687|H,-0.3692954314,-3.3764214779,-1.2122649011|H,-0.4842067 709,-3.2430014331,0.6036657942||Version=EM64W-G09RevD.01|State=1-A|HF= -231.6926612|RMSD=8.788e-009|RMSF=9.266e-006|Dipole=-0.0268243,0.09542 45,0.0902365|Quadrupole=-1.0920412,-0.0293148,1.1213561,-1.2912821,-0. 713884,-0.6868569|PG=C01 [X(C6H10)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:26:35 2014.