Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5288. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ gauche1-631g ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.66065 -0.99586 -0.57324 C -1.63143 -0.04889 0.33995 H -2.47223 -1.69698 -0.62099 H -0.87946 -1.12482 -1.29584 H -2.43998 0.01555 1.04867 C -0.57397 1.02192 0.51264 C 0.57397 1.02192 -0.51264 C 1.63143 -0.04889 -0.33995 C 1.66065 -0.99586 0.57324 H -1.07571 1.98521 0.45499 H -0.16179 0.95803 1.51588 H 0.16179 0.95803 -1.51588 H 1.07571 1.98521 -0.45499 H 2.43998 0.01555 -1.04867 H 0.87946 -1.12482 1.29584 H 2.47223 -1.69698 0.62099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.0719 estimate D2E/DX2 ! ! R4 R(2,5) 1.0771 estimate D2E/DX2 ! ! R5 R(2,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.5391 estimate D2E/DX2 ! ! R7 R(6,10) 1.0877 estimate D2E/DX2 ! ! R8 R(6,11) 1.0865 estimate D2E/DX2 ! ! R9 R(7,8) 1.5148 estimate D2E/DX2 ! ! R10 R(7,12) 1.0865 estimate D2E/DX2 ! ! R11 R(7,13) 1.0877 estimate D2E/DX2 ! ! R12 R(8,9) 1.3159 estimate D2E/DX2 ! ! R13 R(8,14) 1.0771 estimate D2E/DX2 ! ! R14 R(9,15) 1.0719 estimate D2E/DX2 ! ! R15 R(9,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.1751 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5626 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2548 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.8822 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.1088 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.9985 estimate D2E/DX2 ! ! A7 A(2,6,7) 116.4042 estimate D2E/DX2 ! ! A8 A(2,6,10) 107.3371 estimate D2E/DX2 ! ! A9 A(2,6,11) 109.1794 estimate D2E/DX2 ! ! A10 A(7,6,10) 107.9834 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.3997 estimate D2E/DX2 ! ! A12 A(10,6,11) 106.0235 estimate D2E/DX2 ! ! A13 A(6,7,8) 116.4042 estimate D2E/DX2 ! ! A14 A(6,7,12) 109.3997 estimate D2E/DX2 ! ! A15 A(6,7,13) 107.9834 estimate D2E/DX2 ! ! A16 A(8,7,12) 109.1794 estimate D2E/DX2 ! ! A17 A(8,7,13) 107.3371 estimate D2E/DX2 ! ! A18 A(12,7,13) 106.0235 estimate D2E/DX2 ! ! A19 A(7,8,9) 127.1088 estimate D2E/DX2 ! ! A20 A(7,8,14) 113.9985 estimate D2E/DX2 ! ! A21 A(9,8,14) 118.8822 estimate D2E/DX2 ! ! A22 A(8,9,15) 122.5626 estimate D2E/DX2 ! ! A23 A(8,9,16) 121.1751 estimate D2E/DX2 ! ! A24 A(15,9,16) 116.2548 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0685 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -178.6773 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -178.898 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 2.3561 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 1.5644 estimate D2E/DX2 ! ! D6 D(1,2,6,10) 122.6355 estimate D2E/DX2 ! ! D7 D(1,2,6,11) -122.8611 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -177.2335 estimate D2E/DX2 ! ! D9 D(5,2,6,10) -56.1624 estimate D2E/DX2 ! ! D10 D(5,2,6,11) 58.341 estimate D2E/DX2 ! ! D11 D(2,6,7,8) -75.774 estimate D2E/DX2 ! ! D12 D(2,6,7,12) 48.5387 estimate D2E/DX2 ! ! D13 D(2,6,7,13) 163.4988 estimate D2E/DX2 ! ! D14 D(10,6,7,8) 163.4988 estimate D2E/DX2 ! ! D15 D(10,6,7,12) -72.1885 estimate D2E/DX2 ! ! D16 D(10,6,7,13) 42.7715 estimate D2E/DX2 ! ! D17 D(11,6,7,8) 48.5387 estimate D2E/DX2 ! ! D18 D(11,6,7,12) 172.8515 estimate D2E/DX2 ! ! D19 D(11,6,7,13) -72.1885 estimate D2E/DX2 ! ! D20 D(6,7,8,9) 1.5644 estimate D2E/DX2 ! ! D21 D(6,7,8,14) -177.2335 estimate D2E/DX2 ! ! D22 D(12,7,8,9) -122.8611 estimate D2E/DX2 ! ! D23 D(12,7,8,14) 58.341 estimate D2E/DX2 ! ! D24 D(13,7,8,9) 122.6355 estimate D2E/DX2 ! ! D25 D(13,7,8,14) -56.1624 estimate D2E/DX2 ! ! D26 D(7,8,9,15) 2.3561 estimate D2E/DX2 ! ! D27 D(7,8,9,16) -178.6773 estimate D2E/DX2 ! ! D28 D(14,8,9,15) -178.898 estimate D2E/DX2 ! ! D29 D(14,8,9,16) 0.0685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.660647 -0.995856 -0.573236 2 6 0 -1.631426 -0.048893 0.339953 3 1 0 -2.472227 -1.696983 -0.620994 4 1 0 -0.879461 -1.124823 -1.295836 5 1 0 -2.439982 0.015553 1.048672 6 6 0 -0.573969 1.021918 0.512645 7 6 0 0.573969 1.021918 -0.512645 8 6 0 1.631426 -0.048893 -0.339953 9 6 0 1.660647 -0.995856 0.573236 10 1 0 -1.075714 1.985213 0.454988 11 1 0 -0.161789 0.958030 1.515883 12 1 0 0.161789 0.958030 -1.515883 13 1 0 1.075714 1.985213 -0.454988 14 1 0 2.439982 0.015553 -1.048672 15 1 0 0.879461 -1.124823 1.295836 16 1 0 2.472227 -1.696983 0.620994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315867 0.000000 3 H 1.073555 2.084842 0.000000 4 H 1.071930 2.097350 1.821999 0.000000 5 H 2.064194 1.077126 2.391988 3.038486 0.000000 6 C 2.536025 1.514819 3.504418 2.823548 2.186802 7 C 3.011411 2.595636 4.084541 2.708199 3.540393 8 C 3.433498 3.332938 4.431157 2.894113 4.302185 9 C 3.513602 3.433498 4.358717 3.156297 4.250194 10 H 3.207205 2.111786 4.082469 3.574384 2.468450 11 H 3.229345 2.134605 4.117458 3.571987 2.509325 12 H 2.833289 2.770134 3.845512 2.338995 3.772853 13 H 4.048263 3.478236 5.116055 3.768562 4.301241 14 H 4.250194 4.302185 5.219721 3.518558 5.311582 15 H 3.156297 2.894113 3.903257 3.132183 3.518558 16 H 4.358717 4.431157 5.098054 3.903258 5.219721 6 7 8 9 10 6 C 0.000000 7 C 1.539149 0.000000 8 C 2.595636 1.514819 0.000000 9 C 3.011411 2.536025 1.315867 0.000000 10 H 1.087663 2.141426 3.478236 4.048263 0.000000 11 H 1.086490 2.158784 2.770134 2.833289 1.736624 12 H 2.158784 1.086490 2.134605 3.229345 2.543787 13 H 2.141426 1.087663 2.111786 3.207205 2.335958 14 H 3.540393 2.186802 1.077126 2.064194 4.301241 15 H 2.708199 2.823548 2.097350 1.071930 3.768562 16 H 4.084541 3.504418 2.084842 1.073555 5.116054 11 12 13 14 15 11 H 0.000000 12 H 3.048985 0.000000 13 H 2.543787 1.736624 0.000000 14 H 3.772853 2.509325 2.468450 0.000000 15 H 2.338995 3.571987 3.574384 3.038486 0.000000 16 H 3.845512 4.117458 4.082469 2.391988 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133481 1.342225 -0.995856 2 6 0 0.271191 1.644255 -0.048893 3 1 0 1.470673 2.081985 -1.696983 4 1 0 1.525782 0.353033 -1.124823 5 1 0 -0.098294 2.653971 0.015553 6 6 0 -0.271191 0.720209 1.021918 7 6 0 0.271191 -0.720209 1.021918 8 6 0 -0.271191 -1.644255 -0.048893 9 6 0 -1.133481 -1.342225 -0.995856 10 1 0 -0.036489 1.167409 1.985213 11 1 0 -1.355563 0.697514 0.958030 12 1 0 1.355563 -0.697514 0.958030 13 1 0 0.036489 -1.167409 1.985213 14 1 0 0.098294 -2.653971 0.015553 15 1 0 -1.525782 -0.353033 -1.124823 16 1 0 -1.470673 -2.081985 -1.696983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944339 2.5966328 2.1660774 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730759916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605768922 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18393 -10.18373 -10.18036 -10.18036 -10.16545 Alpha occ. eigenvalues -- -10.16544 -0.81028 -0.76256 -0.71032 -0.64708 Alpha occ. eigenvalues -- -0.55802 -0.52244 -0.47808 -0.47097 -0.42641 Alpha occ. eigenvalues -- -0.42115 -0.39082 -0.38130 -0.35286 -0.33447 Alpha occ. eigenvalues -- -0.32265 -0.26048 -0.24206 Alpha virt. eigenvalues -- 0.03191 0.03647 0.10063 0.12416 0.14024 Alpha virt. eigenvalues -- 0.14806 0.16270 0.18198 0.18834 0.20285 Alpha virt. eigenvalues -- 0.20420 0.20929 0.21960 0.29530 0.31247 Alpha virt. eigenvalues -- 0.36589 0.40441 0.48202 0.51921 0.53444 Alpha virt. eigenvalues -- 0.55464 0.56445 0.61207 0.61470 0.64640 Alpha virt. eigenvalues -- 0.64859 0.66172 0.68383 0.69131 0.71941 Alpha virt. eigenvalues -- 0.73314 0.78900 0.85943 0.86498 0.87420 Alpha virt. eigenvalues -- 0.88202 0.89186 0.91696 0.92680 0.94601 Alpha virt. eigenvalues -- 0.97271 0.97653 0.98714 1.02855 1.02977 Alpha virt. eigenvalues -- 1.13259 1.14499 1.22673 1.23670 1.37767 Alpha virt. eigenvalues -- 1.43668 1.47579 1.52979 1.54547 1.70156 Alpha virt. eigenvalues -- 1.70946 1.75312 1.78184 1.81621 1.90788 Alpha virt. eigenvalues -- 1.95828 1.97048 1.98154 2.01235 2.12557 Alpha virt. eigenvalues -- 2.13751 2.14924 2.19263 2.27790 2.32700 Alpha virt. eigenvalues -- 2.37341 2.39870 2.43609 2.47747 2.48601 Alpha virt. eigenvalues -- 2.52679 2.59051 2.78478 2.85505 2.90171 Alpha virt. eigenvalues -- 2.95418 4.12855 4.14258 4.21035 4.26411 Alpha virt. eigenvalues -- 4.40139 4.56583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985793 0.709199 0.366170 0.367724 -0.050070 -0.046094 2 C 0.709199 4.762559 -0.025374 -0.030895 0.368426 0.390691 3 H 0.366170 -0.025374 0.575435 -0.045874 -0.010228 0.006199 4 H 0.367724 -0.030895 -0.045874 0.564545 0.006679 -0.016011 5 H -0.050070 0.368426 -0.010228 0.006679 0.616856 -0.055277 6 C -0.046094 0.390691 0.006199 -0.016011 -0.055277 5.034946 7 C -0.007209 -0.038237 -0.000089 0.005456 0.004565 0.369534 8 C -0.002468 -0.001760 0.000066 0.002818 -0.000036 -0.038237 9 C -0.002541 -0.002468 0.000047 0.002329 -0.000056 -0.007209 10 H 0.000641 -0.035407 -0.000180 0.000147 -0.001476 0.365706 11 H 0.000524 -0.038213 -0.000174 0.000125 -0.000709 0.363577 12 H 0.004766 -0.006617 -0.000106 0.000665 0.000095 -0.037787 13 H 0.000251 0.004517 -0.000002 0.000017 -0.000154 -0.032601 14 H -0.000056 -0.000036 0.000000 0.000044 0.000003 0.004565 15 H 0.002329 0.002818 0.000039 -0.000162 0.000044 0.005456 16 H 0.000047 0.000066 -0.000001 0.000039 0.000000 -0.000089 7 8 9 10 11 12 1 C -0.007209 -0.002468 -0.002541 0.000641 0.000524 0.004766 2 C -0.038237 -0.001760 -0.002468 -0.035407 -0.038213 -0.006617 3 H -0.000089 0.000066 0.000047 -0.000180 -0.000174 -0.000106 4 H 0.005456 0.002818 0.002329 0.000147 0.000125 0.000665 5 H 0.004565 -0.000036 -0.000056 -0.001476 -0.000709 0.000095 6 C 0.369534 -0.038237 -0.007209 0.365706 0.363577 -0.037787 7 C 5.034946 0.390691 -0.046094 -0.032601 -0.037787 0.363577 8 C 0.390691 4.762559 0.709199 0.004517 -0.006617 -0.038213 9 C -0.046094 0.709199 4.985793 0.000251 0.004766 0.000524 10 H -0.032601 0.004517 0.000251 0.598408 -0.038638 -0.002168 11 H -0.037787 -0.006617 0.004766 -0.038638 0.596898 0.006322 12 H 0.363577 -0.038213 0.000524 -0.002168 0.006322 0.596898 13 H 0.365706 -0.035407 0.000641 -0.005502 -0.002168 -0.038638 14 H -0.055277 0.368426 -0.050070 -0.000154 0.000095 -0.000709 15 H -0.016011 -0.030895 0.367724 0.000017 0.000665 0.000125 16 H 0.006199 -0.025374 0.366170 -0.000002 -0.000106 -0.000174 13 14 15 16 1 C 0.000251 -0.000056 0.002329 0.000047 2 C 0.004517 -0.000036 0.002818 0.000066 3 H -0.000002 0.000000 0.000039 -0.000001 4 H 0.000017 0.000044 -0.000162 0.000039 5 H -0.000154 0.000003 0.000044 0.000000 6 C -0.032601 0.004565 0.005456 -0.000089 7 C 0.365706 -0.055277 -0.016011 0.006199 8 C -0.035407 0.368426 -0.030895 -0.025374 9 C 0.000641 -0.050070 0.367724 0.366170 10 H -0.005502 -0.000154 0.000017 -0.000002 11 H -0.002168 0.000095 0.000665 -0.000106 12 H -0.038638 -0.000709 0.000125 -0.000174 13 H 0.598408 -0.001476 0.000147 -0.000180 14 H -0.001476 0.616856 0.006679 -0.010228 15 H 0.000147 0.006679 0.564545 -0.045874 16 H -0.000180 -0.010228 -0.045874 0.575435 Mulliken charges: 1 1 C -0.329006 2 C -0.059269 3 H 0.134072 4 H 0.142354 5 H 0.121337 6 C -0.307369 7 C -0.307369 8 C -0.059269 9 C -0.329006 10 H 0.146440 11 H 0.151440 12 H 0.151440 13 H 0.146440 14 H 0.121337 15 H 0.142354 16 H 0.134072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052580 2 C 0.062069 6 C -0.009489 7 C -0.009489 8 C 0.062069 9 C -0.052580 Electronic spatial extent (au): = 652.7775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5201 Tot= 0.5201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7627 YY= -36.5396 ZZ= -37.4528 XY= -1.4077 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1777 YY= 1.0454 ZZ= 0.1323 XY= -1.4077 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4000 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3667 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.6450 XYZ= -3.0216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -190.2456 YYYY= -442.5463 ZZZZ= -242.4034 XXXY= -72.2488 XXXZ= 0.0000 YYYX= -68.2616 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.2283 XXZZ= -68.1859 YYZZ= -112.5560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.6693 N-N= 2.237730759916D+02 E-N=-9.898190123817D+02 KE= 2.324896857309D+02 Symmetry A KE= 1.173655815082D+02 Symmetry B KE= 1.151241042226D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001664575 -0.008571004 -0.007391618 2 6 0.008994519 0.016576445 0.009348214 3 1 -0.007370010 -0.006450331 -0.000614409 4 1 0.007541700 -0.001305757 -0.007116422 5 1 -0.007755016 0.000405072 0.006604634 6 6 -0.000296893 -0.008473733 -0.011733509 7 6 0.000296893 -0.008473733 0.011733509 8 6 -0.008994519 0.016576445 -0.009348214 9 6 0.001664575 -0.008571004 0.007391618 10 1 -0.003421826 0.007223536 0.001006263 11 1 0.002627337 0.000595773 0.008099693 12 1 -0.002627337 0.000595773 -0.008099693 13 1 0.003421826 0.007223536 -0.001006263 14 1 0.007755016 0.000405072 -0.006604634 15 1 -0.007541700 -0.001305757 0.007116422 16 1 0.007370010 -0.006450331 0.000614409 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576445 RMS 0.007161011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022268339 RMS 0.005314090 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00248 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03624 Eigenvalues --- 0.03624 0.05282 0.05282 0.09943 0.09943 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28594 0.30871 0.30871 Eigenvalues --- 0.35084 0.35084 0.35221 0.35221 0.36344 Eigenvalues --- 0.36344 0.36784 0.36784 0.36987 0.36987 Eigenvalues --- 0.62972 0.62972 RFO step: Lambda=-4.29823097D-03 EMin= 2.48084373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03752287 RMS(Int)= 0.00020202 Iteration 2 RMS(Cart)= 0.00040047 RMS(Int)= 0.00002237 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002237 ClnCor: largest displacement from symmetrization is 3.71D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 0.02227 0.00000 0.03512 0.03512 2.52175 R2 2.02873 0.00981 0.00000 0.02637 0.02637 2.05509 R3 2.02565 0.01045 0.00000 0.02792 0.02792 2.05357 R4 2.03547 0.01019 0.00000 0.02772 0.02772 2.06319 R5 2.86259 -0.00038 0.00000 -0.00122 -0.00122 2.86138 R6 2.90857 -0.00018 0.00000 -0.00061 -0.00061 2.90796 R7 2.05538 0.00792 0.00000 0.02231 0.02231 2.07769 R8 2.05317 0.00844 0.00000 0.02368 0.02368 2.07685 R9 2.86259 -0.00038 0.00000 -0.00122 -0.00122 2.86138 R10 2.05317 0.00844 0.00000 0.02368 0.02368 2.07685 R11 2.05538 0.00792 0.00000 0.02231 0.02231 2.07769 R12 2.48663 0.02227 0.00000 0.03512 0.03512 2.52175 R13 2.03547 0.01019 0.00000 0.02772 0.02772 2.06319 R14 2.02565 0.01045 0.00000 0.02792 0.02792 2.05357 R15 2.02873 0.00981 0.00000 0.02637 0.02637 2.05509 A1 2.11490 0.00016 0.00000 0.00101 0.00101 2.11592 A2 2.13912 0.00002 0.00000 0.00015 0.00015 2.13927 A3 2.02903 -0.00019 0.00000 -0.00112 -0.00112 2.02791 A4 2.07489 -0.00103 0.00000 -0.00502 -0.00502 2.06986 A5 2.21847 0.00156 0.00000 0.00692 0.00692 2.22539 A6 1.98965 -0.00053 0.00000 -0.00195 -0.00195 1.98770 A7 2.03164 0.00316 0.00000 0.01779 0.01772 2.04936 A8 1.87339 -0.00101 0.00000 -0.00267 -0.00274 1.87065 A9 1.90554 -0.00092 0.00000 -0.00194 -0.00200 1.90354 A10 1.88467 -0.00036 0.00000 0.00094 0.00090 1.88556 A11 1.90938 -0.00071 0.00000 -0.00148 -0.00152 1.90786 A12 1.85046 -0.00045 0.00000 -0.01581 -0.01583 1.83463 A13 2.03164 0.00316 0.00000 0.01779 0.01772 2.04936 A14 1.90938 -0.00071 0.00000 -0.00148 -0.00152 1.90786 A15 1.88467 -0.00036 0.00000 0.00094 0.00090 1.88556 A16 1.90554 -0.00092 0.00000 -0.00194 -0.00200 1.90354 A17 1.87339 -0.00101 0.00000 -0.00267 -0.00274 1.87065 A18 1.85046 -0.00045 0.00000 -0.01581 -0.01583 1.83463 A19 2.21847 0.00156 0.00000 0.00692 0.00692 2.22539 A20 1.98965 -0.00053 0.00000 -0.00195 -0.00195 1.98770 A21 2.07489 -0.00103 0.00000 -0.00502 -0.00502 2.06986 A22 2.13912 0.00002 0.00000 0.00015 0.00015 2.13927 A23 2.11490 0.00016 0.00000 0.00101 0.00101 2.11592 A24 2.02903 -0.00019 0.00000 -0.00112 -0.00112 2.02791 D1 0.00120 0.00002 0.00000 0.00003 0.00003 0.00123 D2 -3.11851 0.00008 0.00000 0.00279 0.00279 -3.11572 D3 -3.12236 -0.00007 0.00000 -0.00260 -0.00260 -3.12496 D4 0.04112 -0.00002 0.00000 0.00016 0.00016 0.04128 D5 0.02730 -0.00015 0.00000 -0.00750 -0.00749 0.01981 D6 2.14039 0.00070 0.00000 0.00348 0.00347 2.14386 D7 -2.14433 -0.00082 0.00000 -0.01742 -0.01742 -2.16175 D8 -3.09331 -0.00009 0.00000 -0.00481 -0.00481 -3.09812 D9 -0.98022 0.00076 0.00000 0.00616 0.00616 -0.97406 D10 1.01824 -0.00076 0.00000 -0.01473 -0.01473 1.00351 D11 -1.32251 -0.00011 0.00000 -0.01327 -0.01326 -1.33576 D12 0.84716 0.00046 0.00000 -0.00354 -0.00352 0.84364 D13 2.85359 -0.00065 0.00000 -0.02248 -0.02249 2.83110 D14 2.85359 -0.00065 0.00000 -0.02248 -0.02249 2.83110 D15 -1.25993 -0.00007 0.00000 -0.01275 -0.01276 -1.27268 D16 0.74650 -0.00118 0.00000 -0.03169 -0.03172 0.71478 D17 0.84716 0.00046 0.00000 -0.00354 -0.00352 0.84364 D18 3.01683 0.00103 0.00000 0.00619 0.00621 3.02304 D19 -1.25993 -0.00007 0.00000 -0.01275 -0.01276 -1.27268 D20 0.02730 -0.00015 0.00000 -0.00750 -0.00749 0.01981 D21 -3.09331 -0.00009 0.00000 -0.00481 -0.00481 -3.09812 D22 -2.14433 -0.00082 0.00000 -0.01742 -0.01742 -2.16175 D23 1.01824 -0.00076 0.00000 -0.01473 -0.01473 1.00351 D24 2.14039 0.00070 0.00000 0.00348 0.00347 2.14386 D25 -0.98022 0.00076 0.00000 0.00616 0.00616 -0.97406 D26 0.04112 -0.00002 0.00000 0.00016 0.00016 0.04128 D27 -3.11851 0.00008 0.00000 0.00279 0.00279 -3.11572 D28 -3.12236 -0.00007 0.00000 -0.00260 -0.00260 -3.12496 D29 0.00120 0.00002 0.00000 0.00003 0.00003 0.00123 Item Value Threshold Converged? Maximum Force 0.022268 0.000450 NO RMS Force 0.005314 0.000300 NO Maximum Displacement 0.134223 0.001800 NO RMS Displacement 0.037662 0.001200 NO Predicted change in Energy=-2.180206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707178 -1.002142 -0.587781 2 6 0 -1.652728 -0.040247 0.335560 3 1 0 -2.543255 -1.696290 -0.630312 4 1 0 -0.923582 -1.149296 -1.326190 5 1 0 -2.469032 0.039103 1.056231 6 6 0 -0.580209 1.015029 0.505325 7 6 0 0.580209 1.015029 -0.505325 8 6 0 1.652728 -0.040247 -0.335560 9 6 0 1.707178 -1.002142 0.587781 10 1 0 -1.077094 1.994418 0.453087 11 1 0 -0.174311 0.953584 1.524796 12 1 0 0.174311 0.953584 -1.524796 13 1 0 1.077094 1.994418 -0.453087 14 1 0 2.469032 0.039103 -1.056231 15 1 0 0.923582 -1.149296 1.326190 16 1 0 2.543255 -1.696290 0.630312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334453 0.000000 3 H 1.087509 2.113865 0.000000 4 H 1.086704 2.126748 1.845749 0.000000 5 H 2.089830 1.091794 2.421058 3.078415 0.000000 6 C 2.556153 1.514175 3.534752 2.855986 2.196265 7 C 3.050888 2.608966 4.137982 2.760346 3.562128 8 C 3.503973 3.372898 4.520578 2.974678 4.351124 9 C 3.611062 3.503973 4.475686 3.256660 4.329476 10 H 3.234159 2.117789 4.116395 3.615568 2.474779 11 H 3.261522 2.141891 4.156707 3.620998 2.514274 12 H 2.871038 2.790465 3.899628 2.380528 3.805947 13 H 4.092638 3.494819 5.172974 3.827264 4.321610 14 H 4.329476 4.351124 5.321279 3.604857 5.370937 15 H 3.256660 2.974678 4.018215 3.232203 3.604857 16 H 4.475686 4.520578 5.240396 4.018215 5.321279 6 7 8 9 10 6 C 0.000000 7 C 1.538826 0.000000 8 C 2.608966 1.514175 0.000000 9 C 3.050888 2.556153 1.334453 0.000000 10 H 1.099467 2.150445 3.494819 4.092638 0.000000 11 H 1.099022 2.166672 2.790465 2.871038 1.745541 12 H 2.166672 1.099022 2.141891 3.261522 2.561517 13 H 2.150445 1.099467 2.117789 3.234159 2.337024 14 H 3.562128 2.196265 1.091794 2.089830 4.321610 15 H 2.760346 2.855986 2.126748 1.086704 3.827264 16 H 4.137982 3.534752 2.113865 1.087509 5.172974 11 12 13 14 15 11 H 0.000000 12 H 3.069453 0.000000 13 H 2.561517 1.745541 0.000000 14 H 3.805947 2.514274 2.474779 0.000000 15 H 2.380528 3.620998 3.615568 3.078415 0.000000 16 H 3.899628 4.156707 4.116395 2.421058 1.845749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525899 1.727244 -1.001158 2 6 0 -0.394881 1.639567 -0.039263 3 1 0 0.538283 2.564311 -1.695306 4 1 0 1.292058 0.970758 -1.148311 5 1 0 -1.144491 2.429379 0.040087 6 6 0 -0.525899 0.561628 1.016013 7 6 0 0.525899 -0.561628 1.016013 8 6 0 0.394881 -1.639567 -0.039263 9 6 0 -0.525899 -1.727244 -1.001158 10 1 0 -0.491595 1.060073 1.995403 11 1 0 -1.530085 0.119268 0.954568 12 1 0 1.530085 -0.119268 0.954568 13 1 0 0.491595 -1.060073 1.995403 14 1 0 1.144491 -2.429379 0.040087 15 1 0 -1.292058 -0.970758 -1.148311 16 1 0 -0.538283 -2.564311 -1.695306 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2670466 2.5038083 2.1034789 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5039094918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.17D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979736 0.000000 0.000000 -0.200291 Ang= -23.11 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607792535 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000195063 0.000498071 0.000900937 2 6 0.001793588 0.000632348 -0.000445240 3 1 0.000260366 0.000396448 0.000207943 4 1 0.000163745 0.000364356 0.000328562 5 1 -0.000081869 -0.000406695 -0.000280131 6 6 -0.000333411 -0.002275033 -0.002810503 7 6 0.000333411 -0.002275033 0.002810503 8 6 -0.001793588 0.000632348 0.000445240 9 6 0.000195063 0.000498071 -0.000900937 10 1 -0.000005468 0.000568599 0.000451889 11 1 -0.000056588 0.000221907 0.000789047 12 1 0.000056588 0.000221907 -0.000789047 13 1 0.000005468 0.000568599 -0.000451889 14 1 0.000081869 -0.000406695 0.000280131 15 1 -0.000163745 0.000364356 -0.000328562 16 1 -0.000260366 0.000396448 -0.000207943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810503 RMS 0.000914868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489731 RMS 0.000688297 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.18D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.5876D-01 Trust test= 9.28D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00570 0.00572 0.01675 0.01676 Eigenvalues --- 0.03202 0.03202 0.03202 0.03203 0.03496 Eigenvalues --- 0.03498 0.05201 0.05243 0.10120 0.10132 Eigenvalues --- 0.13347 0.13352 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21984 0.21990 Eigenvalues --- 0.22001 0.22375 0.28353 0.30001 0.30871 Eigenvalues --- 0.34653 0.35084 0.35145 0.35221 0.36344 Eigenvalues --- 0.36430 0.36784 0.36893 0.36987 0.37790 Eigenvalues --- 0.62972 0.66566 RFO step: Lambda=-2.04381758D-04 EMin= 2.50752372D-03 Quartic linear search produced a step of -0.03877. Iteration 1 RMS(Cart)= 0.06383026 RMS(Int)= 0.00062488 Iteration 2 RMS(Cart)= 0.00118593 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000387 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52175 -0.00192 -0.00136 0.00029 -0.00107 2.52068 R2 2.05509 -0.00046 -0.00102 0.00120 0.00018 2.05527 R3 2.05357 -0.00016 -0.00108 0.00213 0.00105 2.05462 R4 2.06319 -0.00015 -0.00107 0.00212 0.00105 2.06424 R5 2.86138 -0.00249 0.00005 -0.00786 -0.00781 2.85356 R6 2.90796 -0.00171 0.00002 -0.00581 -0.00578 2.90218 R7 2.07769 0.00049 -0.00086 0.00336 0.00250 2.08019 R8 2.07685 0.00070 -0.00092 0.00407 0.00315 2.08000 R9 2.86138 -0.00249 0.00005 -0.00786 -0.00781 2.85356 R10 2.07685 0.00070 -0.00092 0.00407 0.00315 2.08000 R11 2.07769 0.00049 -0.00086 0.00336 0.00250 2.08019 R12 2.52175 -0.00192 -0.00136 0.00029 -0.00107 2.52068 R13 2.06319 -0.00015 -0.00107 0.00212 0.00105 2.06424 R14 2.05357 -0.00016 -0.00108 0.00213 0.00105 2.05462 R15 2.05509 -0.00046 -0.00102 0.00120 0.00018 2.05527 A1 2.11592 0.00000 -0.00004 0.00011 0.00007 2.11599 A2 2.13927 -0.00051 -0.00001 -0.00303 -0.00303 2.13623 A3 2.02791 0.00050 0.00004 0.00290 0.00294 2.03085 A4 2.06986 -0.00012 0.00019 -0.00173 -0.00154 2.06832 A5 2.22539 -0.00072 -0.00027 -0.00250 -0.00277 2.22262 A6 1.98770 0.00085 0.00008 0.00435 0.00442 1.99212 A7 2.04936 -0.00083 -0.00069 -0.00153 -0.00222 2.04714 A8 1.87065 0.00061 0.00011 0.00589 0.00600 1.87665 A9 1.90354 -0.00008 0.00008 -0.00358 -0.00350 1.90004 A10 1.88556 0.00019 -0.00003 0.00298 0.00295 1.88851 A11 1.90786 0.00053 0.00006 0.00114 0.00119 1.90905 A12 1.83463 -0.00039 0.00061 -0.00523 -0.00461 1.83002 A13 2.04936 -0.00083 -0.00069 -0.00153 -0.00222 2.04714 A14 1.90786 0.00053 0.00006 0.00114 0.00119 1.90905 A15 1.88556 0.00019 -0.00003 0.00298 0.00295 1.88851 A16 1.90354 -0.00008 0.00008 -0.00358 -0.00350 1.90004 A17 1.87065 0.00061 0.00011 0.00589 0.00600 1.87665 A18 1.83463 -0.00039 0.00061 -0.00523 -0.00461 1.83002 A19 2.22539 -0.00072 -0.00027 -0.00250 -0.00277 2.22262 A20 1.98770 0.00085 0.00008 0.00435 0.00442 1.99212 A21 2.06986 -0.00012 0.00019 -0.00173 -0.00154 2.06832 A22 2.13927 -0.00051 -0.00001 -0.00303 -0.00303 2.13623 A23 2.11592 0.00000 -0.00004 0.00011 0.00007 2.11599 A24 2.02791 0.00050 0.00004 0.00290 0.00294 2.03085 D1 0.00123 0.00005 0.00000 0.00289 0.00288 0.00411 D2 -3.11572 -0.00007 -0.00011 -0.00348 -0.00358 -3.11930 D3 -3.12496 0.00011 0.00010 0.00458 0.00467 -3.12029 D4 0.04128 -0.00001 -0.00001 -0.00179 -0.00179 0.03948 D5 0.01981 0.00008 0.00029 0.01330 0.01360 0.03341 D6 2.14386 0.00025 -0.00013 0.02090 0.02078 2.16464 D7 -2.16175 0.00007 0.00068 0.01607 0.01675 -2.14500 D8 -3.09812 -0.00002 0.00019 0.00725 0.00744 -3.09068 D9 -0.97406 0.00015 -0.00024 0.01485 0.01462 -0.95945 D10 1.00351 -0.00003 0.00057 0.01002 0.01059 1.01410 D11 -1.33576 0.00061 0.00051 0.06671 0.06722 -1.26854 D12 0.84364 0.00031 0.00014 0.06157 0.06171 0.90535 D13 2.83110 0.00023 0.00087 0.05757 0.05844 2.88954 D14 2.83110 0.00023 0.00087 0.05757 0.05844 2.88954 D15 -1.27268 -0.00007 0.00049 0.05244 0.05293 -1.21975 D16 0.71478 -0.00015 0.00123 0.04843 0.04966 0.76444 D17 0.84364 0.00031 0.00014 0.06157 0.06171 0.90535 D18 3.02304 0.00001 -0.00024 0.05644 0.05620 3.07924 D19 -1.27268 -0.00007 0.00049 0.05244 0.05293 -1.21975 D20 0.01981 0.00008 0.00029 0.01330 0.01360 0.03341 D21 -3.09812 -0.00002 0.00019 0.00725 0.00744 -3.09068 D22 -2.16175 0.00007 0.00068 0.01607 0.01675 -2.14500 D23 1.00351 -0.00003 0.00057 0.01002 0.01059 1.01410 D24 2.14386 0.00025 -0.00013 0.02090 0.02078 2.16464 D25 -0.97406 0.00015 -0.00024 0.01485 0.01462 -0.95945 D26 0.04128 -0.00001 -0.00001 -0.00179 -0.00179 0.03948 D27 -3.11572 -0.00007 -0.00011 -0.00348 -0.00358 -3.11930 D28 -3.12496 0.00011 0.00010 0.00458 0.00467 -3.12029 D29 0.00123 0.00005 0.00000 0.00289 0.00288 0.00411 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.167451 0.001800 NO RMS Displacement 0.064010 0.001200 NO Predicted change in Energy=-1.040806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638693 -1.029668 -0.546472 2 6 0 -1.626471 -0.037995 0.345541 3 1 0 -2.455732 -1.746671 -0.581569 4 1 0 -0.834970 -1.178182 -1.263483 5 1 0 -2.457817 0.039976 1.049823 6 6 0 -0.583335 1.042942 0.499364 7 6 0 0.583335 1.042942 -0.499364 8 6 0 1.626471 -0.037995 -0.345541 9 6 0 1.638693 -1.029668 0.546472 10 1 0 -1.098209 2.013180 0.426703 11 1 0 -0.185904 1.010575 1.525285 12 1 0 0.185904 1.010575 -1.525285 13 1 0 1.098209 2.013180 -0.426703 14 1 0 2.457817 0.039976 -1.049823 15 1 0 0.834970 -1.178182 1.263483 16 1 0 2.455732 -1.746671 0.581569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333885 0.000000 3 H 1.087602 2.113476 0.000000 4 H 1.087259 2.124960 1.847987 0.000000 5 H 2.088842 1.092350 2.419412 3.077162 0.000000 6 C 2.550150 1.510040 3.529339 2.846813 2.196048 7 C 3.038970 2.601064 4.126091 2.743877 3.557320 8 C 3.418345 3.325542 4.431667 2.863798 4.316773 9 C 3.454820 3.418345 4.307074 3.068713 4.263671 10 H 3.240079 2.119662 4.122615 3.620886 2.475953 11 H 3.250441 2.136945 4.146488 3.604050 2.515892 12 H 2.906858 2.807881 3.933351 2.429276 3.816085 13 H 4.094374 3.496793 5.175998 3.823895 4.326544 14 H 4.263671 4.316773 5.249222 3.517387 5.345275 15 H 3.068713 2.863798 3.815249 3.028904 3.517387 16 H 4.307074 4.431667 5.047314 3.815249 5.249222 6 7 8 9 10 6 C 0.000000 7 C 1.535765 0.000000 8 C 2.601064 1.510040 0.000000 9 C 3.038970 2.550150 1.333885 0.000000 10 H 1.100789 2.150942 3.496793 4.094374 0.000000 11 H 1.100688 2.166098 2.807881 2.906858 1.744821 12 H 2.166098 1.100688 2.136945 3.250441 2.542523 13 H 2.150942 1.100789 2.119662 3.240079 2.356386 14 H 3.557320 2.196048 1.092350 2.088842 4.326544 15 H 2.743877 2.846813 2.124960 1.087259 3.823895 16 H 4.126091 3.529339 2.113476 1.087602 5.175998 11 12 13 14 15 11 H 0.000000 12 H 3.073146 0.000000 13 H 2.542523 1.744821 0.000000 14 H 3.816085 2.515892 2.475953 0.000000 15 H 2.429276 3.604050 3.620886 3.077162 0.000000 16 H 3.933351 4.146488 4.122615 2.419412 1.847987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511616 1.649908 -1.029257 2 6 0 -0.379937 1.618782 -0.037585 3 1 0 0.529388 2.467507 -1.746260 4 1 0 1.245501 0.861563 -1.177771 5 1 0 -1.101682 2.435013 0.040387 6 6 0 -0.511616 0.572619 1.043353 7 6 0 0.511616 -0.572619 1.043353 8 6 0 0.379937 -1.618782 -0.037585 9 6 0 -0.511616 -1.649908 -1.029257 10 1 0 -0.449884 1.088918 2.013591 11 1 0 -1.528883 0.153533 1.010986 12 1 0 1.528883 -0.153533 1.010986 13 1 0 0.449884 -1.088918 2.013591 14 1 0 1.101682 -2.435013 0.040387 15 1 0 -1.245501 -0.861563 -1.177771 16 1 0 -0.529388 -2.467507 -1.746260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1593626 2.6385486 2.1495618 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6559732730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005277 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607747139 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000465319 0.000018346 -0.000328490 2 6 -0.000569143 -0.000058756 -0.000205411 3 1 0.000292041 0.000417930 0.000119099 4 1 -0.000649387 0.000245029 0.000579406 5 1 0.000249742 -0.000134308 -0.000443500 6 6 -0.000098372 -0.000360814 -0.000428853 7 6 0.000098372 -0.000360814 0.000428853 8 6 0.000569143 -0.000058756 0.000205411 9 6 0.000465319 0.000018346 0.000328490 10 1 0.000250523 -0.000184031 0.000090483 11 1 0.000128352 0.000056604 -0.000010275 12 1 -0.000128352 0.000056604 0.000010275 13 1 -0.000250523 -0.000184031 -0.000090483 14 1 -0.000249742 -0.000134308 0.000443500 15 1 0.000649387 0.000245029 -0.000579406 16 1 -0.000292041 0.000417930 -0.000119099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649387 RMS 0.000323484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002148522 RMS 0.000628827 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= 4.54D-05 DEPred=-1.04D-04 R=-4.36D-01 Trust test=-4.36D-01 RLast= 1.82D-01 DXMaxT set to 1.79D-01 ITU= -1 1 0 Eigenvalues --- 0.00448 0.00570 0.00776 0.01671 0.01754 Eigenvalues --- 0.03202 0.03202 0.03202 0.03204 0.03500 Eigenvalues --- 0.03919 0.04727 0.05234 0.10076 0.10124 Eigenvalues --- 0.13339 0.13533 0.14667 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.21770 0.21971 Eigenvalues --- 0.22000 0.23342 0.28594 0.29436 0.30871 Eigenvalues --- 0.34380 0.35084 0.35177 0.35221 0.36344 Eigenvalues --- 0.36426 0.36784 0.36964 0.36987 0.38300 Eigenvalues --- 0.62972 0.67020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.48817641D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37720 0.62280 Iteration 1 RMS(Cart)= 0.04854321 RMS(Int)= 0.00037124 Iteration 2 RMS(Cart)= 0.00071113 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52068 -0.00076 0.00067 -0.00159 -0.00092 2.51975 R2 2.05527 -0.00050 -0.00011 -0.00045 -0.00056 2.05471 R3 2.05462 -0.00090 -0.00065 -0.00006 -0.00071 2.05391 R4 2.06424 -0.00048 -0.00065 0.00034 -0.00031 2.06393 R5 2.85356 0.00047 0.00487 -0.00652 -0.00165 2.85191 R6 2.90218 0.00027 0.00360 -0.00489 -0.00128 2.90089 R7 2.08019 -0.00029 -0.00156 0.00186 0.00030 2.08049 R8 2.08000 0.00004 -0.00196 0.00277 0.00081 2.08081 R9 2.85356 0.00047 0.00487 -0.00652 -0.00165 2.85191 R10 2.08000 0.00004 -0.00196 0.00277 0.00081 2.08081 R11 2.08019 -0.00029 -0.00156 0.00186 0.00030 2.08049 R12 2.52068 -0.00076 0.00067 -0.00159 -0.00092 2.51975 R13 2.06424 -0.00048 -0.00065 0.00034 -0.00031 2.06393 R14 2.05462 -0.00090 -0.00065 -0.00006 -0.00071 2.05391 R15 2.05527 -0.00050 -0.00011 -0.00045 -0.00056 2.05471 A1 2.11599 -0.00016 -0.00004 -0.00030 -0.00034 2.11565 A2 2.13623 -0.00002 0.00189 -0.00279 -0.00090 2.13534 A3 2.03085 0.00018 -0.00183 0.00307 0.00124 2.03209 A4 2.06832 -0.00071 0.00096 -0.00269 -0.00172 2.06660 A5 2.22262 0.00105 0.00173 -0.00085 0.00088 2.22349 A6 1.99212 -0.00034 -0.00275 0.00354 0.00079 1.99291 A7 2.04714 0.00215 0.00138 0.00185 0.00323 2.05037 A8 1.87665 -0.00112 -0.00374 0.00185 -0.00189 1.87476 A9 1.90004 -0.00007 0.00218 -0.00069 0.00148 1.90152 A10 1.88851 -0.00049 -0.00183 0.00057 -0.00126 1.88725 A11 1.90905 -0.00090 -0.00074 0.00081 0.00006 1.90912 A12 1.83002 0.00024 0.00287 -0.00521 -0.00234 1.82768 A13 2.04714 0.00215 0.00138 0.00185 0.00323 2.05037 A14 1.90905 -0.00090 -0.00074 0.00081 0.00006 1.90912 A15 1.88851 -0.00049 -0.00183 0.00057 -0.00126 1.88725 A16 1.90004 -0.00007 0.00218 -0.00069 0.00148 1.90152 A17 1.87665 -0.00112 -0.00374 0.00185 -0.00189 1.87476 A18 1.83002 0.00024 0.00287 -0.00521 -0.00234 1.82768 A19 2.22262 0.00105 0.00173 -0.00085 0.00088 2.22349 A20 1.99212 -0.00034 -0.00275 0.00354 0.00079 1.99291 A21 2.06832 -0.00071 0.00096 -0.00269 -0.00172 2.06660 A22 2.13623 -0.00002 0.00189 -0.00279 -0.00090 2.13534 A23 2.11599 -0.00016 -0.00004 -0.00030 -0.00034 2.11565 A24 2.03085 0.00018 -0.00183 0.00307 0.00124 2.03209 D1 0.00411 -0.00011 -0.00180 -0.00003 -0.00182 0.00229 D2 -3.11930 0.00015 0.00223 -0.00022 0.00201 -3.11729 D3 -3.12029 -0.00019 -0.00291 0.00069 -0.00222 -3.12251 D4 0.03948 0.00007 0.00112 0.00050 0.00161 0.04109 D5 0.03341 -0.00017 -0.00847 0.00025 -0.00822 0.02519 D6 2.16464 -0.00023 -0.01294 0.00378 -0.00917 2.15547 D7 -2.14500 -0.00055 -0.01043 -0.00169 -0.01212 -2.15712 D8 -3.09068 0.00008 -0.00463 0.00012 -0.00450 -3.09518 D9 -0.95945 0.00003 -0.00910 0.00365 -0.00545 -0.96490 D10 1.01410 -0.00029 -0.00659 -0.00182 -0.00840 1.00570 D11 -1.26854 -0.00124 -0.04187 -0.01199 -0.05386 -1.32240 D12 0.90535 -0.00044 -0.03843 -0.01079 -0.04922 0.85613 D13 2.88954 -0.00088 -0.03640 -0.01621 -0.05261 2.83694 D14 2.88954 -0.00088 -0.03640 -0.01621 -0.05261 2.83694 D15 -1.21975 -0.00008 -0.03297 -0.01501 -0.04797 -1.26772 D16 0.76444 -0.00051 -0.03093 -0.02043 -0.05136 0.71309 D17 0.90535 -0.00044 -0.03843 -0.01079 -0.04922 0.85613 D18 3.07924 0.00036 -0.03500 -0.00959 -0.04459 3.03465 D19 -1.21975 -0.00008 -0.03297 -0.01501 -0.04797 -1.26772 D20 0.03341 -0.00017 -0.00847 0.00025 -0.00822 0.02519 D21 -3.09068 0.00008 -0.00463 0.00012 -0.00450 -3.09518 D22 -2.14500 -0.00055 -0.01043 -0.00169 -0.01212 -2.15712 D23 1.01410 -0.00029 -0.00659 -0.00182 -0.00840 1.00570 D24 2.16464 -0.00023 -0.01294 0.00378 -0.00917 2.15547 D25 -0.95945 0.00003 -0.00910 0.00365 -0.00545 -0.96490 D26 0.03948 0.00007 0.00112 0.00050 0.00161 0.04109 D27 -3.11930 0.00015 0.00223 -0.00022 0.00201 -3.11729 D28 -3.12029 -0.00019 -0.00291 0.00069 -0.00222 -3.12251 D29 0.00411 -0.00011 -0.00180 -0.00003 -0.00182 0.00229 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.123125 0.001800 NO RMS Displacement 0.048410 0.001200 NO Predicted change in Energy=-1.350703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688850 -1.007330 -0.577101 2 6 0 -1.644648 -0.038255 0.337714 3 1 0 -2.520887 -1.706089 -0.618087 4 1 0 -0.897606 -1.153860 -1.307697 5 1 0 -2.466656 0.039245 1.052671 6 6 0 -0.579935 1.018493 0.502789 7 6 0 0.579935 1.018493 -0.502789 8 6 0 1.644648 -0.038255 -0.337714 9 6 0 1.688850 -1.007330 0.577101 10 1 0 -1.078025 1.998975 0.451291 11 1 0 -0.176629 0.962980 1.525884 12 1 0 0.176629 0.962980 -1.525884 13 1 0 1.078025 1.998975 -0.451291 14 1 0 2.466656 0.039245 -1.052671 15 1 0 0.897606 -1.153860 1.307697 16 1 0 2.520887 -1.706089 0.618087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333397 0.000000 3 H 1.087304 2.112587 0.000000 4 H 1.086880 2.123682 1.848124 0.000000 5 H 2.087213 1.092184 2.416726 3.075184 0.000000 6 C 2.549474 1.509166 3.528032 2.845680 2.195680 7 C 3.042510 2.602294 4.129376 2.747749 3.558103 8 C 3.479745 3.357927 4.495772 2.940833 4.340737 9 C 3.569460 3.479745 4.431550 3.203699 4.311579 10 H 3.235516 2.117609 4.117393 3.614825 2.475984 11 H 3.254455 2.137592 4.149227 3.609709 2.514247 12 H 2.874426 2.791509 3.901874 2.383820 3.806466 13 H 4.087701 3.490814 5.167929 3.817973 4.320556 14 H 4.311579 4.340737 5.301947 3.578658 5.363770 15 H 3.203699 2.940833 3.962284 3.172234 3.578658 16 H 4.431550 4.495772 5.191110 3.962284 5.301947 6 7 8 9 10 6 C 0.000000 7 C 1.535085 0.000000 8 C 2.602294 1.509166 0.000000 9 C 3.042510 2.549474 1.333397 0.000000 10 H 1.100950 2.149522 3.490814 4.087701 0.000000 11 H 1.101117 2.165869 2.791509 2.874426 1.743718 12 H 2.165869 1.101117 2.137592 3.254455 2.560598 13 H 2.149522 1.100950 2.117609 3.235516 2.337350 14 H 3.558103 2.195680 1.092184 2.087213 4.320556 15 H 2.747749 2.845680 2.123682 1.086880 3.817973 16 H 4.129376 3.528032 2.112587 1.087304 5.167929 11 12 13 14 15 11 H 0.000000 12 H 3.072146 0.000000 13 H 2.560598 1.743718 0.000000 14 H 3.806466 2.514247 2.475984 0.000000 15 H 2.383820 3.609709 3.614825 3.075184 0.000000 16 H 3.901874 4.149227 4.117393 2.416726 1.848124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521505 1.706837 -1.006404 2 6 0 -0.391373 1.632711 -0.037329 3 1 0 0.535231 2.539770 -1.705163 4 1 0 1.277611 0.939934 -1.152934 5 1 0 -1.132856 2.430873 0.040171 6 6 0 -0.521505 0.563165 1.019419 7 6 0 0.521505 -0.563165 1.019419 8 6 0 0.391373 -1.632711 -0.037329 9 6 0 -0.521505 -1.706837 -1.006404 10 1 0 -0.486340 1.062673 1.999901 11 1 0 -1.530848 0.126583 0.963906 12 1 0 1.530848 -0.126583 0.963906 13 1 0 0.486340 -1.062673 1.999901 14 1 0 1.132856 -2.430873 0.040171 15 1 0 -1.277611 -0.939934 -1.152934 16 1 0 -0.535231 -2.539770 -1.705163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2595297 2.5409219 2.1205258 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0445197258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004148 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607859749 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000029497 -0.000200412 -0.000093121 2 6 -0.000457183 -0.000284625 0.000037269 3 1 0.000307898 0.000225504 0.000007291 4 1 -0.000285524 0.000048405 0.000226957 5 1 0.000266483 -0.000019398 -0.000261643 6 6 -0.000083608 0.000402639 0.000425086 7 6 0.000083608 0.000402639 -0.000425086 8 6 0.000457183 -0.000284625 -0.000037269 9 6 -0.000029497 -0.000200412 0.000093121 10 1 0.000156576 -0.000277529 0.000054075 11 1 -0.000081704 0.000105415 -0.000299865 12 1 0.000081704 0.000105415 0.000299865 13 1 -0.000156576 -0.000277529 -0.000054075 14 1 -0.000266483 -0.000019398 0.000261643 15 1 0.000285524 0.000048405 -0.000226957 16 1 -0.000307898 0.000225504 -0.000007291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457183 RMS 0.000234878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379802 RMS 0.000151233 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.13D-04 DEPred=-1.35D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 3.0168D-01 4.5941D-01 Trust test= 8.34D-01 RLast= 1.53D-01 DXMaxT set to 3.02D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00456 0.00570 0.00828 0.01670 0.01771 Eigenvalues --- 0.03202 0.03202 0.03202 0.03206 0.03477 Eigenvalues --- 0.03934 0.04669 0.05230 0.10156 0.10164 Eigenvalues --- 0.13360 0.13608 0.15151 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16013 0.21970 0.22001 Eigenvalues --- 0.22002 0.25758 0.28847 0.30871 0.31274 Eigenvalues --- 0.34695 0.35084 0.35179 0.35221 0.36344 Eigenvalues --- 0.36438 0.36784 0.36969 0.36987 0.37992 Eigenvalues --- 0.62972 0.66475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.83853169D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83498 0.09025 0.07477 Iteration 1 RMS(Cart)= 0.00444992 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 5.16D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51975 -0.00016 0.00023 -0.00051 -0.00028 2.51947 R2 2.05471 -0.00038 0.00008 -0.00103 -0.00095 2.05376 R3 2.05391 -0.00037 0.00004 -0.00104 -0.00100 2.05290 R4 2.06393 -0.00037 -0.00003 -0.00095 -0.00098 2.06295 R5 2.85191 0.00027 0.00086 0.00022 0.00108 2.85299 R6 2.90089 0.00019 0.00064 0.00017 0.00081 2.90171 R7 2.08049 -0.00032 -0.00024 -0.00069 -0.00092 2.07957 R8 2.08081 -0.00031 -0.00037 -0.00053 -0.00090 2.07991 R9 2.85191 0.00027 0.00086 0.00022 0.00108 2.85299 R10 2.08081 -0.00031 -0.00037 -0.00053 -0.00090 2.07991 R11 2.08049 -0.00032 -0.00024 -0.00069 -0.00092 2.07957 R12 2.51975 -0.00016 0.00023 -0.00051 -0.00028 2.51947 R13 2.06393 -0.00037 -0.00003 -0.00095 -0.00098 2.06295 R14 2.05391 -0.00037 0.00004 -0.00104 -0.00100 2.05290 R15 2.05471 -0.00038 0.00008 -0.00103 -0.00095 2.05376 A1 2.11565 0.00001 0.00005 -0.00005 0.00000 2.11565 A2 2.13534 0.00001 0.00037 -0.00018 0.00019 2.13553 A3 2.03209 -0.00002 -0.00042 0.00023 -0.00020 2.03189 A4 2.06660 0.00000 0.00040 -0.00046 -0.00006 2.06654 A5 2.22349 0.00000 0.00006 0.00019 0.00025 2.22375 A6 1.99291 0.00001 -0.00046 0.00028 -0.00019 1.99272 A7 2.05037 -0.00011 -0.00037 0.00048 0.00011 2.05048 A8 1.87476 0.00008 -0.00014 0.00026 0.00012 1.87488 A9 1.90152 0.00005 0.00002 0.00046 0.00048 1.90200 A10 1.88725 0.00002 -0.00001 -0.00007 -0.00008 1.88717 A11 1.90912 0.00000 -0.00010 -0.00027 -0.00037 1.90874 A12 1.82768 -0.00004 0.00073 -0.00104 -0.00031 1.82737 A13 2.05037 -0.00011 -0.00037 0.00048 0.00011 2.05048 A14 1.90912 0.00000 -0.00010 -0.00027 -0.00037 1.90874 A15 1.88725 0.00002 -0.00001 -0.00007 -0.00008 1.88717 A16 1.90152 0.00005 0.00002 0.00046 0.00048 1.90200 A17 1.87476 0.00008 -0.00014 0.00026 0.00012 1.87488 A18 1.82768 -0.00004 0.00073 -0.00104 -0.00031 1.82737 A19 2.22349 0.00000 0.00006 0.00019 0.00025 2.22375 A20 1.99291 0.00001 -0.00046 0.00028 -0.00019 1.99272 A21 2.06660 0.00000 0.00040 -0.00046 -0.00006 2.06654 A22 2.13534 0.00001 0.00037 -0.00018 0.00019 2.13553 A23 2.11565 0.00001 0.00005 -0.00005 0.00000 2.11565 A24 2.03209 -0.00002 -0.00042 0.00023 -0.00020 2.03189 D1 0.00229 0.00000 0.00008 -0.00017 -0.00009 0.00221 D2 -3.11729 -0.00003 -0.00006 -0.00062 -0.00068 -3.11797 D3 -3.12251 0.00000 0.00002 -0.00030 -0.00029 -3.12280 D4 0.04109 -0.00003 -0.00013 -0.00075 -0.00088 0.04021 D5 0.02519 0.00002 0.00034 0.00137 0.00171 0.02690 D6 2.15547 0.00004 -0.00004 0.00182 0.00178 2.15725 D7 -2.15712 0.00005 0.00075 0.00097 0.00172 -2.15540 D8 -3.09518 -0.00001 0.00019 0.00095 0.00114 -3.09405 D9 -0.96490 0.00001 -0.00019 0.00140 0.00121 -0.96369 D10 1.00570 0.00002 0.00060 0.00055 0.00114 1.00684 D11 -1.32240 0.00008 0.00386 0.00058 0.00444 -1.31796 D12 0.85613 0.00007 0.00351 0.00135 0.00486 0.86099 D13 2.83694 0.00003 0.00431 -0.00004 0.00427 2.84120 D14 2.83694 0.00003 0.00431 -0.00004 0.00427 2.84120 D15 -1.26772 0.00002 0.00396 0.00073 0.00469 -1.26304 D16 0.71309 -0.00001 0.00476 -0.00067 0.00409 0.71718 D17 0.85613 0.00007 0.00351 0.00135 0.00486 0.86099 D18 3.03465 0.00006 0.00316 0.00213 0.00528 3.03993 D19 -1.26772 0.00002 0.00396 0.00073 0.00469 -1.26304 D20 0.02519 0.00002 0.00034 0.00137 0.00171 0.02690 D21 -3.09518 -0.00001 0.00019 0.00095 0.00114 -3.09405 D22 -2.15712 0.00005 0.00075 0.00097 0.00172 -2.15540 D23 1.00570 0.00002 0.00060 0.00055 0.00114 1.00684 D24 2.15547 0.00004 -0.00004 0.00182 0.00178 2.15725 D25 -0.96490 0.00001 -0.00019 0.00140 0.00121 -0.96369 D26 0.04109 -0.00003 -0.00013 -0.00075 -0.00088 0.04021 D27 -3.11729 -0.00003 -0.00006 -0.00062 -0.00068 -3.11797 D28 -3.12251 0.00000 0.00002 -0.00030 -0.00029 -3.12280 D29 0.00229 0.00000 0.00008 -0.00017 -0.00009 0.00221 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.009607 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-3.358454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685447 -1.009907 -0.573828 2 6 0 -1.644108 -0.038093 0.337994 3 1 0 -2.515978 -1.709727 -0.613934 4 1 0 -0.893448 -1.157442 -1.302613 5 1 0 -2.466998 0.040304 1.051044 6 6 0 -0.580620 1.020820 0.502327 7 6 0 0.580620 1.020820 -0.502327 8 6 0 1.644108 -0.038093 -0.337994 9 6 0 1.685447 -1.009907 0.573828 10 1 0 -1.079691 2.000143 0.448756 11 1 0 -0.178076 0.968061 1.525357 12 1 0 0.178076 0.968061 -1.525357 13 1 0 1.079691 2.000143 -0.448756 14 1 0 2.466998 0.040304 -1.051044 15 1 0 0.893448 -1.157442 1.302613 16 1 0 2.515978 -1.709727 0.613934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333248 0.000000 3 H 1.086801 2.112032 0.000000 4 H 1.086350 2.123210 1.847133 0.000000 5 H 2.086618 1.091666 2.416021 3.074143 0.000000 6 C 2.550020 1.509738 3.528106 2.846136 2.195660 7 C 3.043686 2.603239 4.130043 2.749210 3.558420 8 C 3.476489 3.356982 4.491861 2.936430 4.340135 9 C 3.560905 3.476489 4.421821 3.192726 4.309696 10 H 3.236204 2.117839 4.117689 3.615566 2.475549 11 H 3.254398 2.138090 4.148843 3.609284 2.514930 12 H 2.879320 2.793703 3.906298 2.390719 3.807229 13 H 4.089258 3.491771 5.169066 3.820038 4.320807 14 H 4.309696 4.340135 5.299407 3.576378 5.363124 15 H 3.192726 2.936430 3.949982 3.159146 3.576378 16 H 4.421821 4.491861 5.179598 3.949982 5.299407 6 7 8 9 10 6 C 0.000000 7 C 1.535517 0.000000 8 C 2.603239 1.509738 0.000000 9 C 3.043686 2.550020 1.333248 0.000000 10 H 1.100461 2.149481 3.491771 4.089258 0.000000 11 H 1.100643 2.165619 2.793703 2.879320 1.742749 12 H 2.165619 1.100643 2.138090 3.254398 2.558181 13 H 2.149481 1.100461 2.117839 3.236204 2.338473 14 H 3.558420 2.195660 1.091666 2.086618 4.320807 15 H 2.749210 2.846136 2.123210 1.086350 3.820038 16 H 4.130043 3.528106 2.112032 1.086801 5.169066 11 12 13 14 15 11 H 0.000000 12 H 3.071433 0.000000 13 H 2.558181 1.742749 0.000000 14 H 3.807229 2.514930 2.475549 0.000000 15 H 2.390719 3.609284 3.615566 3.074143 0.000000 16 H 3.906298 4.148843 4.117689 2.416021 1.847133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520389 1.702706 -1.008961 2 6 0 -0.389676 1.632631 -0.037148 3 1 0 0.534281 2.534088 -1.708781 4 1 0 1.273788 0.934085 -1.156496 5 1 0 -1.128324 2.432624 0.041249 6 6 0 -0.520389 0.564490 1.021765 7 6 0 0.520389 -0.564490 1.021765 8 6 0 0.389676 -1.632631 -0.037148 9 6 0 -0.520389 -1.702706 -1.008961 10 1 0 -0.482583 1.065001 2.001088 11 1 0 -1.530214 0.129882 0.969006 12 1 0 1.530214 -0.129882 0.969006 13 1 0 0.482583 -1.065001 2.001088 14 1 0 1.128324 -2.432624 0.041249 15 1 0 -1.273788 -0.934085 -1.156496 16 1 0 -0.534281 -2.534088 -1.708781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2504584 2.5473400 2.1209559 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0686306096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000449 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.607863503 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000032543 -0.000042079 -0.000035497 2 6 -0.000011824 0.000016052 0.000035587 3 1 0.000013727 0.000019949 0.000002806 4 1 0.000001602 0.000019792 0.000007319 5 1 0.000017528 0.000012500 -0.000027283 6 6 -0.000037669 0.000006144 0.000034427 7 6 0.000037669 0.000006144 -0.000034427 8 6 0.000011824 0.000016052 -0.000035587 9 6 -0.000032543 -0.000042079 0.000035497 10 1 0.000015482 -0.000017904 -0.000007682 11 1 -0.000000987 -0.000014455 -0.000010675 12 1 0.000000987 -0.000014455 0.000010675 13 1 -0.000015482 -0.000017904 0.000007682 14 1 -0.000017528 0.000012500 0.000027283 15 1 -0.000001602 0.000019792 -0.000007319 16 1 -0.000013727 0.000019949 -0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042079 RMS 0.000021974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073958 RMS 0.000025456 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.75D-06 DEPred=-3.36D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0736D-01 4.5933D-02 Trust test= 1.12D+00 RLast= 1.53D-02 DXMaxT set to 3.02D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00462 0.00570 0.00812 0.01670 0.01783 Eigenvalues --- 0.03187 0.03202 0.03202 0.03206 0.03476 Eigenvalues --- 0.03940 0.04694 0.05231 0.10116 0.10157 Eigenvalues --- 0.13361 0.13621 0.15133 0.15998 0.16000 Eigenvalues --- 0.16000 0.16013 0.16050 0.21969 0.22001 Eigenvalues --- 0.22099 0.24561 0.28908 0.30871 0.32453 Eigenvalues --- 0.34295 0.35084 0.35208 0.35221 0.36300 Eigenvalues --- 0.36344 0.36784 0.36808 0.36987 0.38462 Eigenvalues --- 0.62972 0.67873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.97258891D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00894 -0.01285 0.01229 -0.00838 Iteration 1 RMS(Cart)= 0.00080909 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.03D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51947 0.00001 -0.00001 0.00003 0.00002 2.51949 R2 2.05376 -0.00002 0.00000 -0.00008 -0.00008 2.05367 R3 2.05290 -0.00001 0.00000 -0.00007 -0.00007 2.05284 R4 2.06295 -0.00003 0.00000 -0.00010 -0.00010 2.06285 R5 2.85299 -0.00005 -0.00005 -0.00006 -0.00011 2.85288 R6 2.90171 -0.00001 -0.00004 0.00006 0.00003 2.90173 R7 2.07957 -0.00002 0.00001 -0.00010 -0.00009 2.07948 R8 2.07991 -0.00001 0.00002 -0.00005 -0.00004 2.07988 R9 2.85299 -0.00005 -0.00005 -0.00006 -0.00011 2.85288 R10 2.07991 -0.00001 0.00002 -0.00005 -0.00004 2.07988 R11 2.07957 -0.00002 0.00001 -0.00010 -0.00009 2.07948 R12 2.51947 0.00001 -0.00001 0.00003 0.00002 2.51949 R13 2.06295 -0.00003 0.00000 -0.00010 -0.00010 2.06285 R14 2.05290 -0.00001 0.00000 -0.00007 -0.00007 2.05284 R15 2.05376 -0.00002 0.00000 -0.00008 -0.00008 2.05367 A1 2.11565 0.00000 0.00000 -0.00003 -0.00003 2.11562 A2 2.13553 -0.00002 -0.00002 -0.00007 -0.00009 2.13544 A3 2.03189 0.00002 0.00002 0.00011 0.00013 2.03202 A4 2.06654 0.00004 -0.00001 0.00019 0.00019 2.06673 A5 2.22375 -0.00007 -0.00002 -0.00022 -0.00024 2.22350 A6 1.99272 0.00002 0.00003 0.00002 0.00005 1.99278 A7 2.05048 -0.00007 -0.00003 -0.00023 -0.00026 2.05022 A8 1.87488 0.00004 0.00006 0.00010 0.00016 1.87504 A9 1.90200 0.00001 -0.00003 0.00005 0.00002 1.90202 A10 1.88717 0.00001 0.00003 -0.00003 0.00000 1.88717 A11 1.90874 0.00002 0.00001 -0.00001 -0.00001 1.90874 A12 1.82737 0.00000 -0.00003 0.00018 0.00015 1.82752 A13 2.05048 -0.00007 -0.00003 -0.00023 -0.00026 2.05022 A14 1.90874 0.00002 0.00001 -0.00001 -0.00001 1.90874 A15 1.88717 0.00001 0.00003 -0.00003 0.00000 1.88717 A16 1.90200 0.00001 -0.00003 0.00005 0.00002 1.90202 A17 1.87488 0.00004 0.00006 0.00010 0.00016 1.87504 A18 1.82737 0.00000 -0.00003 0.00018 0.00015 1.82752 A19 2.22375 -0.00007 -0.00002 -0.00022 -0.00024 2.22350 A20 1.99272 0.00002 0.00003 0.00002 0.00005 1.99278 A21 2.06654 0.00004 -0.00001 0.00019 0.00019 2.06673 A22 2.13553 -0.00002 -0.00002 -0.00007 -0.00009 2.13544 A23 2.11565 0.00000 0.00000 -0.00003 -0.00003 2.11562 A24 2.03189 0.00002 0.00002 0.00011 0.00013 2.03202 D1 0.00221 0.00000 0.00003 -0.00006 -0.00003 0.00218 D2 -3.11797 0.00000 -0.00004 0.00007 0.00003 -3.11794 D3 -3.12280 -0.00001 0.00005 -0.00030 -0.00025 -3.12305 D4 0.04021 -0.00001 -0.00003 -0.00016 -0.00019 0.04002 D5 0.02690 0.00001 0.00016 0.00050 0.00066 0.02756 D6 2.15725 0.00000 0.00023 0.00038 0.00061 2.15786 D7 -2.15540 0.00002 0.00020 0.00066 0.00087 -2.15454 D8 -3.09405 0.00000 0.00009 0.00063 0.00072 -3.09333 D9 -0.96369 -0.00001 0.00015 0.00051 0.00067 -0.96303 D10 1.00684 0.00002 0.00013 0.00079 0.00092 1.00776 D11 -1.31796 0.00002 0.00081 -0.00073 0.00009 -1.31787 D12 0.86099 0.00000 0.00075 -0.00086 -0.00011 0.86088 D13 2.84120 0.00002 0.00073 -0.00067 0.00006 2.84127 D14 2.84120 0.00002 0.00073 -0.00067 0.00006 2.84127 D15 -1.26304 0.00000 0.00067 -0.00080 -0.00013 -1.26316 D16 0.71718 0.00001 0.00065 -0.00061 0.00004 0.71722 D17 0.86099 0.00000 0.00075 -0.00086 -0.00011 0.86088 D18 3.03993 -0.00002 0.00069 -0.00099 -0.00030 3.03964 D19 -1.26304 0.00000 0.00067 -0.00080 -0.00013 -1.26316 D20 0.02690 0.00001 0.00016 0.00050 0.00066 0.02756 D21 -3.09405 0.00000 0.00009 0.00063 0.00072 -3.09333 D22 -2.15540 0.00002 0.00020 0.00066 0.00087 -2.15454 D23 1.00684 0.00002 0.00013 0.00079 0.00092 1.00776 D24 2.15725 0.00000 0.00023 0.00038 0.00061 2.15786 D25 -0.96369 -0.00001 0.00015 0.00051 0.00067 -0.96303 D26 0.04021 -0.00001 -0.00003 -0.00016 -0.00019 0.04002 D27 -3.11797 0.00000 -0.00004 0.00007 0.00003 -3.11794 D28 -3.12280 -0.00001 0.00005 -0.00030 -0.00025 -3.12305 D29 0.00221 0.00000 0.00003 -0.00006 -0.00003 0.00218 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.116538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684398 -1.010108 -0.573413 2 6 0 -1.643753 -0.038055 0.338200 3 1 0 -2.514720 -1.710094 -0.613740 4 1 0 -0.892067 -1.157421 -1.301830 5 1 0 -2.466906 0.040493 1.050848 6 6 0 -0.580481 1.020994 0.502499 7 6 0 0.580481 1.020994 -0.502499 8 6 0 1.643753 -0.038055 -0.338200 9 6 0 1.684398 -1.010108 0.573413 10 1 0 -1.079557 2.000267 0.449058 11 1 0 -0.177646 0.968083 1.525384 12 1 0 0.177646 0.968083 -1.525384 13 1 0 1.079557 2.000267 -0.449058 14 1 0 2.466906 0.040493 -1.050848 15 1 0 0.892067 -1.157421 1.301830 16 1 0 2.514720 -1.710094 0.613740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333258 0.000000 3 H 1.086757 2.111986 0.000000 4 H 1.086315 2.123137 1.847138 0.000000 5 H 2.086697 1.091612 2.416132 3.074119 0.000000 6 C 2.549822 1.509678 3.527904 2.845730 2.195602 7 C 3.043038 2.602994 4.129344 2.748240 3.558206 8 C 3.475169 3.356369 4.490494 2.934612 4.339717 9 C 3.558650 3.475169 4.419491 3.190048 4.308715 10 H 3.236300 2.117867 4.117767 3.615488 2.475399 11 H 3.253996 2.138034 4.148541 3.608504 2.515217 12 H 2.878662 2.793341 3.905452 2.389985 3.806711 13 H 4.088675 3.491554 5.168435 3.819098 4.320628 14 H 4.308715 4.339717 5.298321 3.575008 5.362800 15 H 3.190048 2.934612 3.947284 3.156292 3.575008 16 H 4.419491 4.490494 5.177062 3.947284 5.298321 6 7 8 9 10 6 C 0.000000 7 C 1.535530 0.000000 8 C 2.602994 1.509678 0.000000 9 C 3.043038 2.549822 1.333258 0.000000 10 H 1.100412 2.149456 3.491554 4.088675 0.000000 11 H 1.100623 2.165610 2.793341 2.878662 1.742792 12 H 2.165610 1.100623 2.138034 3.253996 2.558200 13 H 2.149456 1.100412 2.117867 3.236300 2.338458 14 H 3.558206 2.195602 1.091612 2.086697 4.320628 15 H 2.748240 2.845730 2.123137 1.086315 3.819098 16 H 4.129344 3.527904 2.111986 1.086757 5.168435 11 12 13 14 15 11 H 0.000000 12 H 3.071387 0.000000 13 H 2.558200 1.742792 0.000000 14 H 3.806711 2.515217 2.475399 0.000000 15 H 2.389985 3.608504 3.615488 3.074119 0.000000 16 H 3.905452 4.148541 4.117767 2.416132 1.847138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520419 1.701518 -1.009165 2 6 0 -0.389475 1.632364 -0.037112 3 1 0 0.534741 2.532695 -1.709151 4 1 0 1.273275 0.932371 -1.156478 5 1 0 -1.127535 2.432811 0.041436 6 6 0 -0.520419 0.564471 1.021937 7 6 0 0.520419 -0.564471 1.021937 8 6 0 0.389475 -1.632364 -0.037112 9 6 0 -0.520419 -1.701518 -1.009165 10 1 0 -0.482623 1.064975 2.001210 11 1 0 -1.530196 0.129822 0.969026 12 1 0 1.530196 -0.129822 0.969026 13 1 0 0.482623 -1.064975 2.001210 14 1 0 1.127535 -2.432811 0.041436 15 1 0 -1.273275 -0.932371 -1.156478 16 1 0 -0.534741 -2.532695 -1.709151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2496923 2.5492030 2.1219841 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0928988206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\H\gauche1-631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.607863687 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004005 -0.000006236 -0.000011809 2 6 -0.000007523 0.000008919 -0.000003673 3 1 -0.000005488 -0.000004516 -0.000002865 4 1 0.000009952 0.000002768 -0.000000763 5 1 -0.000008776 -0.000001857 -0.000004807 6 6 -0.000012295 0.000000129 -0.000000279 7 6 0.000012295 0.000000129 0.000000279 8 6 0.000007523 0.000008919 0.000003673 9 6 -0.000004005 -0.000006236 0.000011809 10 1 -0.000003393 0.000002997 -0.000000477 11 1 0.000002209 -0.000002204 0.000001789 12 1 -0.000002209 -0.000002204 -0.000001789 13 1 0.000003393 0.000002997 0.000000477 14 1 0.000008776 -0.000001857 0.000004807 15 1 -0.000009952 0.000002768 0.000000763 16 1 0.000005488 -0.000004516 0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012295 RMS 0.000005768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018290 RMS 0.000004598 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.84D-07 DEPred=-1.12D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 2.77D-03 DXMaxT set to 3.02D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00404 0.00570 0.00763 0.01670 0.01775 Eigenvalues --- 0.03190 0.03202 0.03202 0.03260 0.03478 Eigenvalues --- 0.03901 0.04780 0.05231 0.10077 0.10154 Eigenvalues --- 0.13359 0.13627 0.15034 0.15938 0.15998 Eigenvalues --- 0.16000 0.16000 0.16014 0.21712 0.21969 Eigenvalues --- 0.22001 0.24944 0.29066 0.30871 0.34036 Eigenvalues --- 0.35084 0.35118 0.35221 0.35960 0.36344 Eigenvalues --- 0.36509 0.36784 0.36987 0.38205 0.38674 Eigenvalues --- 0.62972 0.66543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02417 -0.01810 -0.00563 0.00108 -0.00152 Iteration 1 RMS(Cart)= 0.00039345 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.38D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51949 0.00001 0.00000 0.00001 0.00001 2.51950 R2 2.05367 0.00001 -0.00001 0.00002 0.00001 2.05368 R3 2.05284 0.00000 -0.00001 0.00000 0.00000 2.05284 R4 2.06285 0.00001 -0.00001 0.00001 0.00000 2.06285 R5 2.85288 0.00001 -0.00001 0.00002 0.00001 2.85289 R6 2.90173 0.00002 0.00000 0.00007 0.00006 2.90179 R7 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 R8 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R9 2.85288 0.00001 -0.00001 0.00002 0.00001 2.85289 R10 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R11 2.07948 0.00000 0.00000 0.00000 0.00000 2.07948 R12 2.51949 0.00001 0.00000 0.00001 0.00001 2.51950 R13 2.06285 0.00001 -0.00001 0.00001 0.00000 2.06285 R14 2.05284 0.00000 -0.00001 0.00000 0.00000 2.05284 R15 2.05367 0.00001 -0.00001 0.00002 0.00001 2.05368 A1 2.11562 0.00000 0.00000 -0.00001 -0.00002 2.11561 A2 2.13544 -0.00001 -0.00001 -0.00004 -0.00005 2.13539 A3 2.03202 0.00001 0.00001 0.00006 0.00006 2.03208 A4 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A5 2.22350 0.00000 -0.00001 -0.00003 -0.00004 2.22347 A6 1.99278 0.00000 0.00001 0.00003 0.00004 1.99282 A7 2.05022 0.00001 -0.00001 0.00003 0.00002 2.05025 A8 1.87504 0.00000 0.00001 0.00000 0.00001 1.87505 A9 1.90202 0.00000 0.00000 0.00001 0.00001 1.90203 A10 1.88717 0.00000 0.00000 0.00000 0.00000 1.88716 A11 1.90874 -0.00001 0.00000 -0.00004 -0.00004 1.90869 A12 1.82752 0.00000 -0.00001 0.00001 0.00000 1.82752 A13 2.05022 0.00001 -0.00001 0.00003 0.00002 2.05025 A14 1.90874 -0.00001 0.00000 -0.00004 -0.00004 1.90869 A15 1.88717 0.00000 0.00000 0.00000 0.00000 1.88716 A16 1.90202 0.00000 0.00000 0.00001 0.00001 1.90203 A17 1.87504 0.00000 0.00001 0.00000 0.00001 1.87505 A18 1.82752 0.00000 -0.00001 0.00001 0.00000 1.82752 A19 2.22350 0.00000 -0.00001 -0.00003 -0.00004 2.22347 A20 1.99278 0.00000 0.00001 0.00003 0.00004 1.99282 A21 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A22 2.13544 -0.00001 -0.00001 -0.00004 -0.00005 2.13539 A23 2.11562 0.00000 0.00000 -0.00001 -0.00002 2.11561 A24 2.03202 0.00001 0.00001 0.00006 0.00006 2.03208 D1 0.00218 0.00000 0.00000 0.00001 0.00001 0.00219 D2 -3.11794 0.00000 -0.00001 -0.00012 -0.00013 -3.11807 D3 -3.12305 0.00000 0.00000 0.00011 0.00011 -3.12294 D4 0.04002 0.00000 -0.00001 -0.00002 -0.00003 0.03999 D5 0.02756 0.00000 0.00004 0.00052 0.00056 0.02812 D6 2.15786 0.00000 0.00005 0.00053 0.00059 2.15845 D7 -2.15454 0.00000 0.00005 0.00055 0.00060 -2.15394 D8 -3.09333 0.00000 0.00003 0.00040 0.00043 -3.09290 D9 -0.96303 0.00000 0.00004 0.00041 0.00045 -0.96258 D10 1.00776 0.00000 0.00004 0.00042 0.00046 1.00822 D11 -1.31787 0.00000 0.00011 -0.00026 -0.00015 -1.31802 D12 0.86088 0.00000 0.00010 -0.00026 -0.00016 0.86072 D13 2.84127 0.00000 0.00009 -0.00027 -0.00018 2.84109 D14 2.84127 0.00000 0.00009 -0.00027 -0.00018 2.84109 D15 -1.26316 0.00000 0.00008 -0.00027 -0.00019 -1.26335 D16 0.71722 0.00000 0.00008 -0.00029 -0.00021 0.71701 D17 0.86088 0.00000 0.00010 -0.00026 -0.00016 0.86072 D18 3.03964 0.00000 0.00009 -0.00026 -0.00017 3.03947 D19 -1.26316 0.00000 0.00008 -0.00027 -0.00019 -1.26335 D20 0.02756 0.00000 0.00004 0.00052 0.00056 0.02812 D21 -3.09333 0.00000 0.00003 0.00040 0.00043 -3.09290 D22 -2.15454 0.00000 0.00005 0.00055 0.00060 -2.15394 D23 1.00776 0.00000 0.00004 0.00042 0.00046 1.00822 D24 2.15786 0.00000 0.00005 0.00053 0.00059 2.15845 D25 -0.96303 0.00000 0.00004 0.00041 0.00045 -0.96258 D26 0.04002 0.00000 -0.00001 -0.00002 -0.00003 0.03999 D27 -3.11794 0.00000 -0.00001 -0.00012 -0.00013 -3.11807 D28 -3.12305 0.00000 0.00000 0.00011 0.00011 -3.12294 D29 0.00218 0.00000 0.00000 0.00001 0.00001 0.00219 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.185957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(6,10) 1.1004 -DE/DX = 0.0 ! ! R8 R(6,11) 1.1006 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5097 -DE/DX = 0.0 ! ! R10 R(7,12) 1.1006 -DE/DX = 0.0 ! ! R11 R(7,13) 1.1004 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3333 -DE/DX = 0.0 ! ! R13 R(8,14) 1.0916 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0863 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2162 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3517 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.426 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.4149 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.3973 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.1777 -DE/DX = 0.0 ! ! A7 A(2,6,7) 117.4692 -DE/DX = 0.0 ! ! A8 A(2,6,10) 107.4317 -DE/DX = 0.0 ! ! A9 A(2,6,11) 108.9776 -DE/DX = 0.0 ! ! A10 A(7,6,10) 108.1266 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.3625 -DE/DX = 0.0 ! ! A12 A(10,6,11) 104.7092 -DE/DX = 0.0 ! ! A13 A(6,7,8) 117.4692 -DE/DX = 0.0 ! ! A14 A(6,7,12) 109.3625 -DE/DX = 0.0 ! ! A15 A(6,7,13) 108.1266 -DE/DX = 0.0 ! ! A16 A(8,7,12) 108.9776 -DE/DX = 0.0 ! ! A17 A(8,7,13) 107.4317 -DE/DX = 0.0 ! ! A18 A(12,7,13) 104.7092 -DE/DX = 0.0 ! ! A19 A(7,8,9) 127.3973 -DE/DX = 0.0 ! ! A20 A(7,8,14) 114.1777 -DE/DX = 0.0 ! ! A21 A(9,8,14) 118.4149 -DE/DX = 0.0 ! ! A22 A(8,9,15) 122.3517 -DE/DX = 0.0 ! ! A23 A(8,9,16) 121.2162 -DE/DX = 0.0 ! ! A24 A(15,9,16) 116.426 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.1247 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -178.6448 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -178.9376 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 2.2929 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 1.5791 -DE/DX = 0.0 ! ! D6 D(1,2,6,10) 123.6364 -DE/DX = 0.0 ! ! D7 D(1,2,6,11) -123.4458 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -177.2347 -DE/DX = 0.0 ! ! D9 D(5,2,6,10) -55.1774 -DE/DX = 0.0 ! ! D10 D(5,2,6,11) 57.7404 -DE/DX = 0.0 ! ! D11 D(2,6,7,8) -75.5084 -DE/DX = 0.0 ! ! D12 D(2,6,7,12) 49.325 -DE/DX = 0.0 ! ! D13 D(2,6,7,13) 162.7926 -DE/DX = 0.0 ! ! D14 D(10,6,7,8) 162.7926 -DE/DX = 0.0 ! ! D15 D(10,6,7,12) -72.374 -DE/DX = 0.0 ! ! D16 D(10,6,7,13) 41.0937 -DE/DX = 0.0 ! ! D17 D(11,6,7,8) 49.325 -DE/DX = 0.0 ! ! D18 D(11,6,7,12) 174.1583 -DE/DX = 0.0 ! ! D19 D(11,6,7,13) -72.374 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) 1.5791 -DE/DX = 0.0 ! ! D21 D(6,7,8,14) -177.2347 -DE/DX = 0.0 ! ! D22 D(12,7,8,9) -123.4458 -DE/DX = 0.0 ! ! D23 D(12,7,8,14) 57.7404 -DE/DX = 0.0 ! ! D24 D(13,7,8,9) 123.6364 -DE/DX = 0.0 ! ! D25 D(13,7,8,14) -55.1774 -DE/DX = 0.0 ! ! D26 D(7,8,9,15) 2.2929 -DE/DX = 0.0 ! ! D27 D(7,8,9,16) -178.6448 -DE/DX = 0.0 ! ! D28 D(14,8,9,15) -178.9376 -DE/DX = 0.0 ! ! D29 D(14,8,9,16) 0.1247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684398 -1.010108 -0.573413 2 6 0 -1.643753 -0.038055 0.338200 3 1 0 -2.514720 -1.710094 -0.613740 4 1 0 -0.892067 -1.157421 -1.301830 5 1 0 -2.466906 0.040493 1.050848 6 6 0 -0.580481 1.020994 0.502499 7 6 0 0.580481 1.020994 -0.502499 8 6 0 1.643753 -0.038055 -0.338200 9 6 0 1.684398 -1.010108 0.573413 10 1 0 -1.079557 2.000267 0.449058 11 1 0 -0.177646 0.968083 1.525384 12 1 0 0.177646 0.968083 -1.525384 13 1 0 1.079557 2.000267 -0.449058 14 1 0 2.466906 0.040493 -1.050848 15 1 0 0.892067 -1.157421 1.301830 16 1 0 2.514720 -1.710094 0.613740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333258 0.000000 3 H 1.086757 2.111986 0.000000 4 H 1.086315 2.123137 1.847138 0.000000 5 H 2.086697 1.091612 2.416132 3.074119 0.000000 6 C 2.549822 1.509678 3.527904 2.845730 2.195602 7 C 3.043038 2.602994 4.129344 2.748240 3.558206 8 C 3.475169 3.356369 4.490494 2.934612 4.339717 9 C 3.558650 3.475169 4.419491 3.190048 4.308715 10 H 3.236300 2.117867 4.117767 3.615488 2.475399 11 H 3.253996 2.138034 4.148541 3.608504 2.515217 12 H 2.878662 2.793341 3.905452 2.389985 3.806711 13 H 4.088675 3.491554 5.168435 3.819098 4.320628 14 H 4.308715 4.339717 5.298321 3.575008 5.362800 15 H 3.190048 2.934612 3.947284 3.156292 3.575008 16 H 4.419491 4.490494 5.177062 3.947284 5.298321 6 7 8 9 10 6 C 0.000000 7 C 1.535530 0.000000 8 C 2.602994 1.509678 0.000000 9 C 3.043038 2.549822 1.333258 0.000000 10 H 1.100412 2.149456 3.491554 4.088675 0.000000 11 H 1.100623 2.165610 2.793341 2.878662 1.742792 12 H 2.165610 1.100623 2.138034 3.253996 2.558200 13 H 2.149456 1.100412 2.117867 3.236300 2.338458 14 H 3.558206 2.195602 1.091612 2.086697 4.320628 15 H 2.748240 2.845730 2.123137 1.086315 3.819098 16 H 4.129344 3.527904 2.111986 1.086757 5.168435 11 12 13 14 15 11 H 0.000000 12 H 3.071387 0.000000 13 H 2.558200 1.742792 0.000000 14 H 3.806711 2.515217 2.475399 0.000000 15 H 2.389985 3.608504 3.615488 3.074119 0.000000 16 H 3.905452 4.148541 4.117767 2.416132 1.847138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520419 1.701518 -1.009165 2 6 0 -0.389475 1.632364 -0.037112 3 1 0 0.534741 2.532695 -1.709151 4 1 0 1.273275 0.932371 -1.156478 5 1 0 -1.127535 2.432811 0.041436 6 6 0 -0.520419 0.564471 1.021937 7 6 0 0.520419 -0.564471 1.021937 8 6 0 0.389475 -1.632364 -0.037112 9 6 0 -0.520419 -1.701518 -1.009165 10 1 0 -0.482623 1.064975 2.001210 11 1 0 -1.530196 0.129822 0.969026 12 1 0 1.530196 -0.129822 0.969026 13 1 0 0.482623 -1.064975 2.001210 14 1 0 1.127535 -2.432811 0.041436 15 1 0 -1.273275 -0.932371 -1.156478 16 1 0 -0.534741 -2.532695 -1.709151 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2496923 2.5492030 2.1219841 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18796 -10.18775 -10.18495 -10.18494 -10.17094 Alpha occ. eigenvalues -- -10.17093 -0.80861 -0.75933 -0.70731 -0.64567 Alpha occ. eigenvalues -- -0.55646 -0.51953 -0.47567 -0.46773 -0.42456 Alpha occ. eigenvalues -- -0.41816 -0.38995 -0.37866 -0.35221 -0.33627 Alpha occ. eigenvalues -- -0.32426 -0.25714 -0.23986 Alpha virt. eigenvalues -- 0.02750 0.03244 0.09556 0.12038 0.13608 Alpha virt. eigenvalues -- 0.14460 0.15852 0.17733 0.18339 0.19804 Alpha virt. eigenvalues -- 0.20049 0.20562 0.22019 0.29608 0.31104 Alpha virt. eigenvalues -- 0.36157 0.40281 0.48220 0.51698 0.53143 Alpha virt. eigenvalues -- 0.55678 0.56397 0.61237 0.61302 0.64539 Alpha virt. eigenvalues -- 0.64567 0.66018 0.67763 0.68820 0.72289 Alpha virt. eigenvalues -- 0.72327 0.78383 0.85268 0.85617 0.86476 Alpha virt. eigenvalues -- 0.87535 0.88771 0.90527 0.91686 0.93755 Alpha virt. eigenvalues -- 0.95869 0.96526 0.98146 1.01845 1.01925 Alpha virt. eigenvalues -- 1.12361 1.13651 1.21913 1.23003 1.37552 Alpha virt. eigenvalues -- 1.42975 1.46988 1.52991 1.54549 1.70035 Alpha virt. eigenvalues -- 1.70622 1.74392 1.77698 1.81479 1.89555 Alpha virt. eigenvalues -- 1.94152 1.96076 1.96861 1.99804 2.11607 Alpha virt. eigenvalues -- 2.13185 2.13441 2.17753 2.26171 2.30787 Alpha virt. eigenvalues -- 2.35159 2.38320 2.42114 2.46609 2.47421 Alpha virt. eigenvalues -- 2.51251 2.57569 2.76810 2.84234 2.88180 Alpha virt. eigenvalues -- 2.94387 4.11413 4.12759 4.20707 4.26032 Alpha virt. eigenvalues -- 4.39723 4.56207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000014 0.697877 0.364866 0.366601 -0.048570 -0.045899 2 C 0.697877 4.774211 -0.025226 -0.030902 0.366644 0.390116 3 H 0.364866 -0.025226 0.573692 -0.043897 -0.009348 0.005728 4 H 0.366601 -0.030902 -0.043897 0.563349 0.006095 -0.014582 5 H -0.048570 0.366644 -0.009348 0.006095 0.615117 -0.053622 6 C -0.045899 0.390116 0.005728 -0.014582 -0.053622 5.036185 7 C -0.007071 -0.038020 -0.000076 0.005090 0.004452 0.367203 8 C -0.002080 -0.001473 0.000055 0.002685 -0.000038 -0.038020 9 C -0.002300 -0.002080 0.000043 0.002284 -0.000049 -0.007071 10 H 0.000650 -0.035927 -0.000165 0.000110 -0.001588 0.364163 11 H 0.000530 -0.038516 -0.000160 0.000099 -0.000814 0.361727 12 H 0.004578 -0.006309 -0.000096 0.000531 0.000080 -0.037965 13 H 0.000205 0.004443 -0.000001 0.000020 -0.000146 -0.032147 14 H -0.000049 -0.000038 0.000000 0.000045 0.000003 0.004452 15 H 0.002284 0.002685 0.000032 -0.000130 0.000045 0.005090 16 H 0.000043 0.000055 -0.000001 0.000032 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.007071 -0.002080 -0.002300 0.000650 0.000530 0.004578 2 C -0.038020 -0.001473 -0.002080 -0.035927 -0.038516 -0.006309 3 H -0.000076 0.000055 0.000043 -0.000165 -0.000160 -0.000096 4 H 0.005090 0.002685 0.002284 0.000110 0.000099 0.000531 5 H 0.004452 -0.000038 -0.000049 -0.001588 -0.000814 0.000080 6 C 0.367203 -0.038020 -0.007071 0.364163 0.361727 -0.037965 7 C 5.036185 0.390116 -0.045899 -0.032147 -0.037965 0.361727 8 C 0.390116 4.774211 0.697877 0.004443 -0.006309 -0.038516 9 C -0.045899 0.697877 5.000014 0.000205 0.004578 0.000530 10 H -0.032147 0.004443 0.000205 0.602013 -0.039374 -0.002221 11 H -0.037965 -0.006309 0.004578 -0.039374 0.601775 0.006193 12 H 0.361727 -0.038516 0.000530 -0.002221 0.006193 0.601775 13 H 0.364163 -0.035927 0.000650 -0.005731 -0.002221 -0.039374 14 H -0.053622 0.366644 -0.048570 -0.000146 0.000080 -0.000814 15 H -0.014582 -0.030902 0.366601 0.000020 0.000531 0.000099 16 H 0.005728 -0.025226 0.364866 -0.000001 -0.000096 -0.000160 13 14 15 16 1 C 0.000205 -0.000049 0.002284 0.000043 2 C 0.004443 -0.000038 0.002685 0.000055 3 H -0.000001 0.000000 0.000032 -0.000001 4 H 0.000020 0.000045 -0.000130 0.000032 5 H -0.000146 0.000003 0.000045 0.000000 6 C -0.032147 0.004452 0.005090 -0.000076 7 C 0.364163 -0.053622 -0.014582 0.005728 8 C -0.035927 0.366644 -0.030902 -0.025226 9 C 0.000650 -0.048570 0.366601 0.364866 10 H -0.005731 -0.000146 0.000020 -0.000001 11 H -0.002221 0.000080 0.000531 -0.000096 12 H -0.039374 -0.000814 0.000099 -0.000160 13 H 0.602013 -0.001588 0.000110 -0.000165 14 H -0.001588 0.615117 0.006095 -0.009348 15 H 0.000110 0.006095 0.563349 -0.043897 16 H -0.000165 -0.009348 -0.043897 0.573692 Mulliken charges: 1 1 C -0.331679 2 C -0.057540 3 H 0.134554 4 H 0.142571 5 H 0.121738 6 C -0.305282 7 C -0.305282 8 C -0.057540 9 C -0.331679 10 H 0.145696 11 H 0.149941 12 H 0.149941 13 H 0.145696 14 H 0.121738 15 H 0.142571 16 H 0.134554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054554 2 C 0.064198 6 C -0.009645 7 C -0.009645 8 C 0.064198 9 C -0.054554 Electronic spatial extent (au): = 663.5021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5508 Tot= 0.5508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5948 YY= -37.9821 ZZ= -37.5260 XY= -1.8606 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1062 YY= -0.2812 ZZ= 0.1750 XY= -1.8606 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5617 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0060 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.1075 XYZ= -2.5463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.1483 YYYY= -521.1613 ZZZZ= -246.8075 XXXY= 1.8102 XXXZ= 0.0000 YYYX= -10.4329 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.7791 XXZZ= -64.3758 YYZZ= -119.5631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.0534 N-N= 2.220928988206D+02 E-N=-9.862301045129D+02 KE= 2.322131719617D+02 Symmetry A KE= 1.172370566088D+02 Symmetry B KE= 1.149761153528D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RB3LYP|6-31G(d)|C6H10|MYH11|06-N ov-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||gauche1-631g||0,1|C ,-1.6843976047,-1.0101081197,-0.5734129708|C,-1.6437532737,-0.03805518 08,0.3381996687|H,-2.5147200741,-1.7100935216,-0.6137398999|H,-0.89206 66999,-1.1574212206,-1.301830176|H,-2.4669055859,0.0404927981,1.050847 9691|C,-0.5804809442,1.0209942344,0.5024986121|C,0.5804809447,1.020994 2354,-0.5024986147|C,1.6437532759,-0.0380551781,-0.3381996713|C,1.6843 976085,-1.0101081169,0.5734129682|H,-1.0795570207,2.0002666149,0.44905 79797|H,-0.1776461962,0.9680826352,1.5253841614|H,0.1776461968,0.96808 26355,-1.525384164|H,1.0795570196,2.0002666167,-0.4490579823|H,2.46690 5588,0.0404928022,-1.0508479717|H,0.892066704,-1.1574212191,1.30183017 34|H,2.5147200791,-1.7100935174,0.6137398973||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.6078637|RMSD=3.220e-009|RMSF=5.768e-006|Dipole=0.,0 .2167128,0.|Quadrupole=-0.1222105,0.1301078,-0.0078973,0.,-1.3896035,0 .|PG=C02 [X(C6H10)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 3 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 23:51:17 2014.