Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11756. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6- 31Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95616 -0.21912 -0.14653 H -2.97469 -1.29359 -0.15337 H -3.8729 0.27412 -0.40816 C -1.87024 0.45432 0.16896 H -1.89058 1.53105 0.1649 C -0.54383 -0.16932 0.52765 H -0.64934 -1.24628 0.6035 H -0.20997 0.19858 1.49284 C 0.54381 0.16939 -0.52755 H 0.20994 -0.19906 -1.49263 H 0.64903 1.2463 -0.60391 C 1.87013 -0.4541 -0.16876 H 1.89023 -1.53086 -0.16514 C 2.95628 0.21898 0.1465 H 2.97526 1.29344 0.15306 H 3.87307 -0.27463 0.40726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0855 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.306 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8256 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8682 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.675 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8038 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5132 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9646 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9765 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3479 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7103 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4028 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.352 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3392 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.411 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3455 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7098 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9668 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9816 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.4904 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8255 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6768 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.827 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8634 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3091 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9789 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0965 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1751 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0997 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7894 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2416 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6415 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.246 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.7937 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3232 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9563 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.211 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9939 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.8013 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9686 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2485 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9719 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.8608 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9221 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3489 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.657 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7439 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2502 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7941 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0995 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1593 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9333 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1921 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 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073385 1.824670 0.000000 4 C 1.316161 2.092581 2.091938 0.000000 5 H 2.072565 3.042229 2.416161 1.076930 0.000000 6 C 2.505254 2.763482 3.486409 1.508943 2.199215 7 H 2.634196 2.445880 3.704914 2.138088 3.073528 8 H 3.225456 3.546868 4.127539 2.138818 2.522568 9 C 3.542022 3.828864 4.419567 2.528622 2.873998 10 H 3.440431 3.624014 4.250830 2.741332 3.186356 11 H 3.918429 4.448081 4.629401 2.751598 2.668671 12 C 4.832052 4.917035 5.793959 3.863879 4.265565 13 H 5.020805 4.870716 6.044062 4.265401 4.876346 14 C 5.935888 6.128151 6.851893 4.832304 5.021352 15 H 6.128568 6.495273 6.946316 4.917644 4.871656 16 H 6.851871 6.945821 7.808080 5.794282 6.044741 6 7 8 9 10 6 C 0.000000 7 H 1.084773 0.000000 8 H 1.085549 1.752597 0.000000 9 C 1.552782 2.169566 2.156617 0.000000 10 H 2.156516 2.495752 3.040962 1.085638 0.000000 11 H 2.169637 3.058853 2.496388 1.084728 1.752628 12 C 2.528493 2.751665 2.741109 1.508832 2.138665 13 H 2.873747 2.668561 3.186016 2.198874 2.521763 14 C 3.542155 3.918719 3.440665 2.505357 3.225509 15 H 3.829361 4.448689 3.624830 2.763814 3.547236 16 H 4.419800 4.629778 4.251306 3.486400 4.127205 11 12 13 14 15 11 H 0.000000 12 C 2.138170 0.000000 13 H 3.073391 1.076962 0.000000 14 C 2.634751 1.316113 2.072567 0.000000 15 H 2.446745 2.092556 3.042246 1.074655 0.000000 16 H 3.705415 2.091841 2.416079 1.073378 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956159 -0.219121 -0.146525 2 1 0 -2.974691 -1.293590 -0.153367 3 1 0 -3.872901 0.274123 -0.408155 4 6 0 -1.870235 0.454316 0.168962 5 1 0 -1.890583 1.531046 0.164903 6 6 0 -0.543834 -0.169316 0.527645 7 1 0 -0.649343 -1.246278 0.603500 8 1 0 -0.209966 0.198582 1.492839 9 6 0 0.543812 0.169394 -0.527548 10 1 0 0.209938 -0.199061 -1.492628 11 1 0 0.649034 1.246303 -0.603909 12 6 0 1.870125 -0.454095 -0.168761 13 1 0 1.890228 -1.530863 -0.165142 14 6 0 2.956283 0.218977 0.146500 15 1 0 2.975261 1.293444 0.153064 16 1 0 3.873071 -0.274627 0.407259 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9040579 1.3639169 1.3467078 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0966755324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.609555131 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18230 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71180 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46002 -0.44104 Alpha occ. eigenvalues -- -0.40210 -0.40156 -0.38038 -0.35149 -0.34129 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11077 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19170 0.19234 Alpha virt. eigenvalues -- 0.19681 0.20899 0.24100 0.29674 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48663 0.50987 0.53037 Alpha virt. eigenvalues -- 0.53212 0.54911 0.58120 0.60409 0.60612 Alpha virt. eigenvalues -- 0.65289 0.67158 0.68470 0.69645 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76902 0.79557 0.84318 0.85743 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90950 0.91330 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97901 1.00199 1.11374 Alpha virt. eigenvalues -- 1.18439 1.19742 1.31245 1.32496 1.34816 Alpha virt. eigenvalues -- 1.37440 1.47145 1.49153 1.60024 1.61909 Alpha virt. eigenvalues -- 1.68259 1.71880 1.75974 1.84557 1.91061 Alpha virt. eigenvalues -- 1.92669 1.95288 2.00599 2.00716 2.02943 Alpha virt. eigenvalues -- 2.10827 2.14551 2.21393 2.25217 2.26411 Alpha virt. eigenvalues -- 2.37026 2.38046 2.43409 2.47891 2.51588 Alpha virt. eigenvalues -- 2.61163 2.64075 2.79175 2.80637 2.87311 Alpha virt. eigenvalues -- 2.94874 4.11924 4.14382 4.19009 4.33373 Alpha virt. eigenvalues -- 4.40025 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993769 0.370521 0.366700 0.696083 -0.049095 -0.032582 2 H 0.370521 0.575948 -0.045751 -0.035492 0.006651 -0.013611 3 H 0.366700 -0.045751 0.570555 -0.024942 -0.008985 0.005339 4 C 0.696083 -0.035492 -0.024942 4.758378 0.368940 0.389191 5 H -0.049095 0.006651 -0.008985 0.368940 0.610569 -0.057372 6 C -0.032582 -0.013611 0.005339 0.389191 -0.057372 5.051664 7 H -0.007219 0.007240 0.000047 -0.037336 0.005548 0.369321 8 H 0.001491 0.000174 -0.000224 -0.031319 -0.002379 0.364683 9 C -0.002435 0.000233 -0.000113 -0.043174 -0.001887 0.355125 10 H 0.002032 0.000101 -0.000066 0.000362 -0.000183 -0.043126 11 H 0.000078 0.000025 0.000005 -0.002159 0.003951 -0.038316 12 C -0.000024 -0.000013 0.000002 0.004246 0.000007 -0.043193 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002429 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007219 0.001491 -0.002435 0.002032 0.000078 -0.000024 2 H 0.007240 0.000174 0.000233 0.000101 0.000025 -0.000013 3 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 4 C -0.037336 -0.031319 -0.043174 0.000362 -0.002159 0.004246 5 H 0.005548 -0.002379 -0.001887 -0.000183 0.003951 0.000007 6 C 0.369321 0.364683 0.355125 -0.043126 -0.038316 -0.043193 7 H 0.594871 -0.035784 -0.038309 -0.004720 0.005539 -0.002158 8 H -0.035784 0.592108 -0.043127 0.006383 -0.004708 0.000361 9 C -0.038309 -0.043127 5.051635 0.364678 0.369328 0.389219 10 H -0.004720 0.006383 0.364678 0.592153 -0.035783 -0.031319 11 H 0.005539 -0.004708 0.369328 -0.035783 0.594840 -0.037326 12 C -0.002158 0.000361 0.389219 -0.031319 -0.037326 4.758274 13 H 0.003952 -0.000183 -0.057394 -0.002390 0.005551 0.368937 14 C 0.000078 0.002030 -0.032588 0.001490 -0.007216 0.696121 15 H 0.000025 0.000100 -0.013602 0.000173 0.007232 -0.035494 16 H 0.000005 -0.000066 0.005339 -0.000224 0.000047 -0.024929 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002429 0.000233 -0.000113 7 H 0.003952 0.000078 0.000025 0.000005 8 H -0.000183 0.002030 0.000100 -0.000066 9 C -0.057394 -0.032588 -0.013602 0.005339 10 H -0.002390 0.001490 0.000173 -0.000224 11 H 0.005551 -0.007216 0.007232 0.000047 12 C 0.368937 0.696121 -0.035494 -0.024929 13 H 0.610621 -0.049094 0.006652 -0.008990 14 C -0.049094 4.993754 0.370519 0.366697 15 H 0.006652 0.370519 0.575950 -0.045748 16 H -0.008990 0.366697 -0.045748 0.570544 Mulliken charges: 1 1 C -0.339317 2 H 0.133973 3 H 0.137433 4 C -0.042752 5 H 0.124229 6 C -0.302927 7 H 0.138901 8 H 0.150460 9 C -0.302927 10 H 0.150442 11 H 0.138911 12 C -0.042711 13 H 0.124213 14 C -0.339335 15 H 0.133971 16 H 0.137435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067911 4 C 0.081477 6 C -0.013565 9 C -0.013574 12 C 0.081502 14 C -0.067929 Electronic spatial extent (au): = 908.1606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4320 YY= -35.6267 ZZ= -40.3334 XY= -0.1191 XZ= 1.2033 YZ= 0.2595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3013 YY= 2.5040 ZZ= -2.2027 XY= -0.1191 XZ= 1.2033 YZ= 0.2595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0101 YYY= 0.0014 ZZZ= -0.0006 XYY= -0.0002 XXY= 0.0003 XXZ= -0.0123 XZZ= -0.0020 YZZ= -0.0001 YYZ= -0.0019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8587 YYYY= -98.7725 ZZZZ= -86.3507 XXXY= -6.2829 XXXZ= 27.7791 YYYX= 0.9412 YYYZ= 0.2251 ZZZX= -0.1058 ZZZY= 1.1452 XXYY= -182.6264 XXZZ= -209.6603 YYZZ= -33.1634 XXYZ= -1.1762 YYXZ= 0.2529 ZZXY= -0.1621 N-N= 2.130966755324D+02 E-N=-9.683939001771D+02 KE= 2.325012586697D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010346691 -0.004722529 -0.002935905 2 1 -0.000130367 -0.010011642 0.000025950 3 1 -0.008652745 0.004419380 -0.002539228 4 6 0.019000958 -0.001609024 0.007163489 5 1 -0.000407207 0.010237631 -0.000321978 6 6 -0.003643480 0.008485594 -0.012490170 7 1 -0.000989768 -0.008102430 0.001395796 8 1 0.002824889 0.002122283 0.007747233 9 6 0.003563239 -0.008502023 0.012451096 10 1 -0.002801201 -0.002092725 -0.007701851 11 1 0.001000245 0.008132445 -0.001387161 12 6 -0.019012356 0.001512796 -0.007206558 13 1 0.000422744 -0.010221067 0.000346488 14 6 0.010391154 0.004760246 0.002894494 15 1 0.000129841 0.010009098 -0.000006275 16 1 0.008650744 -0.004418033 0.002564581 ------------------------------------------------------------------- Cartesian Forces: Max 0.019012356 RMS 0.007191841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022421887 RMS 0.005330526 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00649 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27416 0.31457 0.31468 Eigenvalues --- 0.35322 0.35332 0.35424 0.35429 0.36364 Eigenvalues --- 0.36368 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62898 0.62910 RFO step: Lambda=-4.26344426D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02369326 RMS(Int)= 0.00008887 Iteration 2 RMS(Cart)= 0.00009149 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 R2 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R3 2.48718 0.02237 0.00000 0.03532 0.03532 2.52251 R4 2.03510 0.01024 0.00000 0.02784 0.02784 2.06295 R5 2.85149 -0.00056 0.00000 -0.00175 -0.00175 2.84974 R6 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R7 2.05139 0.00848 0.00000 0.02370 0.02370 2.07509 R8 2.93433 0.00013 0.00000 0.00048 0.00048 2.93482 R9 2.05156 0.00842 0.00000 0.02355 0.02355 2.07511 R10 2.04984 0.00827 0.00000 0.02306 0.02306 2.07290 R11 2.85128 -0.00050 0.00000 -0.00157 -0.00157 2.84971 R12 2.03516 0.01023 0.00000 0.02780 0.02780 2.06296 R13 2.48709 0.02242 0.00000 0.03540 0.03540 2.52250 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02839 0.01004 0.00000 0.02697 0.02697 2.05537 A1 2.02992 -0.00010 0.00000 -0.00063 -0.00063 2.02929 A2 2.12626 -0.00024 0.00000 -0.00144 -0.00144 2.12481 A3 2.12700 0.00034 0.00000 0.00207 0.00207 2.12907 A4 2.08872 -0.00109 0.00000 -0.00534 -0.00534 2.08338 A5 2.17824 0.00161 0.00000 0.00716 0.00716 2.18540 A6 2.01609 -0.00052 0.00000 -0.00186 -0.00187 2.01422 A7 1.91924 -0.00120 0.00000 -0.00423 -0.00430 1.91494 A8 1.91945 -0.00056 0.00000 -0.00075 -0.00076 1.91869 A9 1.94339 0.00304 0.00000 0.01630 0.01626 1.95965 A10 1.87990 -0.00007 0.00000 -0.00963 -0.00965 1.87025 A11 1.90944 -0.00024 0.00000 0.00245 0.00243 1.91187 A12 1.89110 -0.00107 0.00000 -0.00498 -0.00499 1.88611 A13 1.89088 -0.00106 0.00000 -0.00482 -0.00483 1.88604 A14 1.90958 -0.00025 0.00000 0.00234 0.00231 1.91190 A15 1.94334 0.00305 0.00000 0.01637 0.01633 1.95968 A16 1.87989 -0.00007 0.00000 -0.00964 -0.00965 1.87024 A17 1.91928 -0.00057 0.00000 -0.00068 -0.00069 1.91859 A18 1.91954 -0.00121 0.00000 -0.00441 -0.00448 1.91506 A19 2.01569 -0.00047 0.00000 -0.00159 -0.00159 2.01409 A20 2.17862 0.00155 0.00000 0.00692 0.00692 2.18553 A21 2.08875 -0.00109 0.00000 -0.00538 -0.00538 2.08337 A22 2.12628 -0.00024 0.00000 -0.00146 -0.00146 2.12482 A23 2.12692 0.00035 0.00000 0.00213 0.00213 2.12905 A24 2.02998 -0.00011 0.00000 -0.00067 -0.00067 2.02931 D1 -3.14122 0.00004 0.00000 0.00031 0.00031 -3.14091 D2 0.01914 0.00009 0.00000 0.00325 0.00325 0.02239 D3 -0.00306 0.00003 0.00000 0.00011 0.00011 -0.00295 D4 -3.12588 0.00009 0.00000 0.00305 0.00305 -3.12283 D5 -0.11850 -0.00060 0.00000 0.00101 0.00102 -0.11748 D6 -2.18588 0.00056 0.00000 0.01587 0.01587 -2.17001 D7 2.00087 0.00031 0.00000 0.01206 0.01204 2.01291 D8 3.04117 -0.00054 0.00000 0.00388 0.00390 3.04506 D9 0.97378 0.00062 0.00000 0.01874 0.01874 0.99253 D10 -1.12265 0.00037 0.00000 0.01493 0.01492 -1.10773 D11 -1.02898 0.00050 0.00000 0.00620 0.00617 -1.02281 D12 1.01597 -0.00032 0.00000 -0.00676 -0.00680 1.00917 D13 3.14149 -0.00001 0.00000 0.00002 0.00002 3.14150 D14 1.09609 0.00082 0.00000 0.01322 0.01324 1.10933 D15 3.14104 0.00001 0.00000 0.00026 0.00026 3.14131 D16 -1.01663 0.00032 0.00000 0.00705 0.00708 -1.00954 D17 3.14110 0.00000 0.00000 0.00024 0.00024 3.14135 D18 -1.09713 -0.00081 0.00000 -0.01271 -0.01273 -1.10986 D19 1.02839 -0.00050 0.00000 -0.00593 -0.00591 1.02248 D20 1.12310 -0.00037 0.00000 -0.01534 -0.01533 1.10777 D21 -2.00114 -0.00029 0.00000 -0.01164 -0.01163 -2.01277 D22 -0.97291 -0.00064 0.00000 -0.01944 -0.01944 -0.99235 D23 2.18603 -0.00056 0.00000 -0.01573 -0.01573 2.17030 D24 -3.04036 0.00053 0.00000 -0.00451 -0.00452 -3.04488 D25 0.11858 0.00061 0.00000 -0.00080 -0.00081 0.11777 D26 -0.01919 -0.00008 0.00000 -0.00314 -0.00314 -0.02233 D27 3.12692 -0.00012 0.00000 -0.00426 -0.00426 3.12266 D28 3.14043 -0.00001 0.00000 0.00066 0.00066 3.14109 D29 0.00335 -0.00005 0.00000 -0.00046 -0.00046 0.00289 Item Value Threshold Converged? Maximum Force 0.022422 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078476 0.001800 NO RMS Displacement 0.023659 0.001200 NO Predicted change in Energy=-2.158911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986768 -0.224176 -0.145274 2 1 0 -3.011530 -1.312832 -0.147753 3 1 0 -3.914429 0.279044 -0.408349 4 6 0 -1.879409 0.452385 0.167542 5 1 0 -1.898255 1.543847 0.158251 6 6 0 -0.551259 -0.168793 0.520073 7 1 0 -0.660980 -1.257412 0.598390 8 1 0 -0.216631 0.194449 1.500831 9 6 0 0.551280 0.168685 -0.520332 10 1 0 0.216701 -0.194811 -1.501021 11 1 0 0.660822 1.257303 -0.598885 12 6 0 1.879457 -0.452368 -0.167770 13 1 0 1.898258 -1.543841 -0.158485 14 6 0 2.986808 0.224130 0.145182 15 1 0 3.011591 1.312787 0.147835 16 1 0 3.914384 -0.279164 0.408403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088941 0.000000 3 H 1.087655 1.848569 0.000000 4 C 1.334853 2.120637 2.122028 0.000000 5 H 2.098307 3.081174 2.446573 1.091664 0.000000 6 C 2.525363 2.794235 3.517589 1.508020 2.208721 7 H 2.651397 2.466757 3.736195 2.143270 3.093804 8 H 3.249395 3.577875 4.162431 2.146863 2.539932 9 C 3.579496 3.876509 4.468475 2.542027 2.889942 10 H 3.478667 3.674612 4.299383 2.756200 3.201430 11 H 3.963010 4.505028 4.682543 2.772738 2.684071 12 C 4.871624 4.966140 5.844822 3.880732 4.285122 13 H 5.060155 4.915231 6.096939 4.285088 4.903840 14 C 5.997412 6.199042 6.923618 4.871619 5.060204 15 H 6.199071 6.577175 7.024793 4.966141 4.915291 16 H 6.923546 7.024676 7.891070 5.844760 6.096944 6 7 8 9 10 6 C 0.000000 7 H 1.096933 0.000000 8 H 1.098093 1.766280 0.000000 9 C 1.553038 2.180565 2.162280 0.000000 10 H 2.162235 2.511368 3.057846 1.098100 0.000000 11 H 2.180586 3.082923 2.511651 1.096931 1.766275 12 C 2.542031 2.772889 2.756118 1.507999 2.146777 13 H 2.889867 2.684139 3.201210 2.208626 2.539669 14 C 3.579505 3.963171 3.478605 2.525427 3.249461 15 H 3.876537 4.505185 3.674602 2.794378 3.578127 16 H 4.468403 4.682629 4.299186 3.517612 4.162437 11 12 13 14 15 11 H 0.000000 12 C 2.143340 0.000000 13 H 3.093801 1.091674 0.000000 14 C 2.651659 1.334847 2.098303 0.000000 15 H 2.467141 2.120638 3.081179 1.088942 0.000000 16 H 3.736446 2.122005 2.446535 1.087652 1.848577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987238 -0.217579 -0.145754 2 1 0 -3.014156 -1.306162 -0.153101 3 1 0 -3.913936 0.288649 -0.406441 4 6 0 -1.878499 0.455382 0.169927 5 1 0 -1.895185 1.546909 0.165524 6 6 0 -0.551535 -0.169996 0.519485 7 1 0 -0.663400 -1.258735 0.592945 8 1 0 -0.216056 0.188190 1.501811 9 6 0 0.551530 0.169952 -0.519559 10 1 0 0.216099 -0.188489 -1.501816 11 1 0 0.663217 1.258691 -0.593255 12 6 0 1.878522 -0.455302 -0.169970 13 1 0 1.895163 -1.546840 -0.165573 14 6 0 2.987253 0.217596 0.145847 15 1 0 3.014192 1.306178 0.153368 16 1 0 3.913866 -0.288707 0.406680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8645911 1.3407584 1.3226604 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4165857297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002167 0.000011 0.000667 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611618151 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551606 0.000966215 0.000251226 2 1 0.000348169 0.000284682 0.000038934 3 1 0.000527723 0.000036004 0.000315457 4 6 0.000944089 -0.001802596 0.000339315 5 1 -0.000663433 0.000004943 -0.000382643 6 6 -0.001036208 0.001724866 -0.002972090 7 1 0.000192175 -0.000442332 0.000372507 8 1 -0.000044580 -0.000272691 0.000769637 9 6 0.001028788 -0.001725064 0.002955519 10 1 0.000042463 0.000280841 -0.000768687 11 1 -0.000185376 0.000443009 -0.000366392 12 6 -0.000947916 0.001780695 -0.000328375 13 1 0.000670223 -0.000000569 0.000380932 14 6 -0.000556950 -0.000958260 -0.000240445 15 1 -0.000346230 -0.000285060 -0.000044604 16 1 -0.000524543 -0.000034682 -0.000320292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972090 RMS 0.000925274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978330 RMS 0.000581634 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3804D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21955 Eigenvalues --- 0.22001 0.22005 0.27324 0.30862 0.31463 Eigenvalues --- 0.34857 0.35327 0.35392 0.35426 0.36365 Eigenvalues --- 0.36369 0.36648 0.36699 0.36806 0.37720 Eigenvalues --- 0.62904 0.67117 RFO step: Lambda=-9.96664884D-05 EMin= 2.30000029D-03 Quartic linear search produced a step of -0.01804. Iteration 1 RMS(Cart)= 0.00905263 RMS(Int)= 0.00003533 Iteration 2 RMS(Cart)= 0.00004857 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00049 0.00025 -0.00023 2.05757 R2 2.05537 -0.00051 -0.00049 -0.00032 -0.00081 2.05456 R3 2.52251 -0.00198 -0.00064 -0.00172 -0.00236 2.52015 R4 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R5 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R6 2.07290 0.00045 -0.00041 0.00212 0.00170 2.07461 R7 2.07509 0.00058 -0.00043 0.00253 0.00210 2.07720 R8 2.93482 -0.00154 -0.00001 -0.00549 -0.00550 2.92931 R9 2.07511 0.00058 -0.00042 0.00252 0.00209 2.07720 R10 2.07290 0.00045 -0.00042 0.00212 0.00171 2.07461 R11 2.84971 -0.00184 0.00003 -0.00579 -0.00577 2.84394 R12 2.06296 0.00002 -0.00050 0.00111 0.00061 2.06357 R13 2.52250 -0.00197 -0.00064 -0.00171 -0.00235 2.52014 R14 2.05780 -0.00029 -0.00049 0.00025 -0.00023 2.05757 R15 2.05537 -0.00051 -0.00049 -0.00032 -0.00081 2.05456 A1 2.02929 0.00044 0.00001 0.00269 0.00270 2.03199 A2 2.12481 -0.00026 0.00003 -0.00162 -0.00160 2.12321 A3 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12797 A4 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A5 2.18540 0.00001 -0.00013 0.00032 0.00019 2.18558 A6 2.01422 0.00076 0.00003 0.00462 0.00465 2.01887 A7 1.91494 0.00003 0.00008 0.00125 0.00132 1.91626 A8 1.91869 -0.00021 0.00001 -0.00113 -0.00112 1.91757 A9 1.95965 0.00036 -0.00029 0.00338 0.00308 1.96274 A10 1.87025 -0.00024 0.00017 -0.00540 -0.00522 1.86503 A11 1.91187 -0.00009 -0.00004 0.00033 0.00028 1.91215 A12 1.88611 0.00012 0.00009 0.00114 0.00123 1.88734 A13 1.88604 0.00012 0.00009 0.00120 0.00129 1.88733 A14 1.91190 -0.00009 -0.00004 0.00029 0.00025 1.91214 A15 1.95968 0.00036 -0.00029 0.00336 0.00306 1.96274 A16 1.87024 -0.00024 0.00017 -0.00539 -0.00522 1.86502 A17 1.91859 -0.00020 0.00001 -0.00103 -0.00102 1.91757 A18 1.91506 0.00003 0.00008 0.00115 0.00122 1.91629 A19 2.01409 0.00078 0.00003 0.00471 0.00474 2.01883 A20 2.18553 -0.00001 -0.00012 0.00022 0.00010 2.18563 A21 2.08337 -0.00076 0.00010 -0.00487 -0.00478 2.07859 A22 2.12482 -0.00026 0.00003 -0.00163 -0.00161 2.12322 A23 2.12905 -0.00018 -0.00004 -0.00105 -0.00109 2.12795 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03200 D1 -3.14091 -0.00001 -0.00001 0.00032 0.00031 -3.14060 D2 0.02239 -0.00008 -0.00006 -0.00318 -0.00323 0.01916 D3 -0.00295 -0.00010 0.00000 -0.00248 -0.00248 -0.00543 D4 -3.12283 -0.00018 -0.00006 -0.00597 -0.00602 -3.12885 D5 -0.11748 -0.00005 -0.00002 0.01441 0.01440 -0.10308 D6 -2.17001 0.00035 -0.00029 0.02092 0.02063 -2.14938 D7 2.01291 0.00010 -0.00022 0.01801 0.01780 2.03072 D8 3.04506 -0.00010 -0.00007 0.01114 0.01107 3.05613 D9 0.99253 0.00030 -0.00034 0.01765 0.01731 1.00983 D10 -1.10773 0.00005 -0.00027 0.01475 0.01448 -1.09326 D11 -1.02281 0.00005 -0.00011 0.00177 0.00166 -1.02115 D12 1.00917 -0.00022 0.00012 -0.00382 -0.00370 1.00547 D13 3.14150 0.00000 0.00000 0.00012 0.00012 -3.14156 D14 1.10933 0.00027 -0.00024 0.00588 0.00564 1.11497 D15 3.14131 0.00000 0.00000 0.00029 0.00028 3.14159 D16 -1.00954 0.00022 -0.00013 0.00423 0.00410 -1.00544 D17 3.14135 0.00000 0.00000 0.00027 0.00026 -3.14158 D18 -1.10986 -0.00026 0.00023 -0.00532 -0.00510 -1.11495 D19 1.02248 -0.00005 0.00011 -0.00138 -0.00128 1.02120 D20 1.10777 -0.00004 0.00028 -0.01464 -0.01436 1.09341 D21 -2.01277 -0.00010 0.00021 -0.01805 -0.01784 -2.03061 D22 -0.99235 -0.00030 0.00035 -0.01767 -0.01731 -1.00967 D23 2.17030 -0.00035 0.00028 -0.02108 -0.02080 2.14950 D24 -3.04488 0.00010 0.00008 -0.01117 -0.01108 -3.05597 D25 0.11777 0.00005 0.00001 -0.01458 -0.01457 0.10320 D26 -0.02233 0.00008 0.00006 0.00311 0.00316 -0.01917 D27 3.12266 0.00018 0.00008 0.00616 0.00623 3.12889 D28 3.14109 0.00001 -0.00001 -0.00053 -0.00054 3.14055 D29 0.00289 0.00011 0.00001 0.00252 0.00253 0.00543 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.026154 0.001800 NO RMS Displacement 0.009053 0.001200 NO Predicted change in Energy=-5.142820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987992 -0.224135 -0.142552 2 1 0 -3.014265 -1.312627 -0.138181 3 1 0 -3.915156 0.281182 -0.401554 4 6 0 -1.878280 0.450313 0.161024 5 1 0 -1.899093 1.541980 0.144410 6 6 0 -0.553969 -0.171247 0.514217 7 1 0 -0.662737 -1.261184 0.588028 8 1 0 -0.225990 0.183959 1.501391 9 6 0 0.553979 0.171209 -0.514405 10 1 0 0.225983 -0.183987 -1.501579 11 1 0 0.662743 1.261147 -0.588213 12 6 0 1.878279 -0.450380 -0.161237 13 1 0 1.899069 -1.542054 -0.144801 14 6 0 2.988003 0.223988 0.142465 15 1 0 3.014323 1.312479 0.138226 16 1 0 3.915143 -0.281407 0.401397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088817 0.000000 3 H 1.087226 1.849647 0.000000 4 C 1.333604 2.118476 2.119896 0.000000 5 H 2.094568 3.077702 2.439713 1.091992 0.000000 6 C 2.521628 2.789521 3.512962 1.504952 2.209358 7 H 2.648779 2.461648 3.733148 2.142218 3.095659 8 H 3.240022 3.564049 4.152180 2.144200 2.546545 9 C 3.583313 3.882742 4.471912 2.539683 2.886280 10 H 3.489728 3.692139 4.309926 2.755814 3.194400 11 H 3.966427 4.510791 4.685331 2.770489 2.679292 12 C 4.871563 4.967996 5.844383 3.876446 4.281525 13 H 5.061648 4.918692 6.098797 4.281521 4.901117 14 C 5.999547 6.202191 6.924798 4.871579 5.061701 15 H 6.202242 6.581145 7.026565 4.968040 4.918777 16 H 6.924769 7.026468 7.891439 5.844395 6.098862 6 7 8 9 10 6 C 0.000000 7 H 1.097835 0.000000 8 H 1.099207 1.764488 0.000000 9 C 1.550126 2.178877 2.161469 0.000000 10 H 2.161462 2.513291 3.059002 1.099208 0.000000 11 H 2.178874 3.082628 2.513290 1.097835 1.764485 12 C 2.539682 2.770480 2.755842 1.504948 2.144193 13 H 2.886315 2.679324 3.194518 2.209331 2.546451 14 C 3.583292 3.966379 3.489704 2.521653 3.240074 15 H 3.882721 4.510747 3.692073 2.789573 3.564157 16 H 4.471893 4.685272 4.309934 3.512973 4.152193 11 12 13 14 15 11 H 0.000000 12 C 2.142233 0.000000 13 H 3.095651 1.091996 0.000000 14 C 2.648853 1.333603 2.094565 0.000000 15 H 2.461763 2.118478 3.077703 1.088818 0.000000 16 H 3.733217 2.119888 2.439696 1.087225 1.849651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988539 -0.213134 -0.147780 2 1 0 -3.017397 -1.301291 -0.172393 3 1 0 -3.914536 0.301098 -0.393045 4 6 0 -1.877186 0.450358 0.173425 5 1 0 -1.895408 1.542127 0.185893 6 6 0 -0.554305 -0.183525 0.509670 7 1 0 -0.665651 -1.274780 0.554451 8 1 0 -0.225345 0.144487 1.505887 9 6 0 0.554310 0.183576 -0.509692 10 1 0 0.225332 -0.144425 -1.505908 11 1 0 0.665651 1.274832 -0.554469 12 6 0 1.877178 -0.450336 -0.173472 13 1 0 1.895378 -1.542107 -0.186118 14 6 0 2.988544 0.213073 0.147856 15 1 0 3.017448 1.301225 0.172602 16 1 0 3.914517 -0.301235 0.393050 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0082362 1.3409348 1.3220644 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5669197614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010887 0.000188 0.000119 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611686776 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274991 0.000061249 0.000124134 2 1 0.000071597 0.000193640 -0.000052694 3 1 0.000234136 -0.000049703 0.000098117 4 6 0.000281348 -0.000298771 0.000182980 5 1 -0.000112820 -0.000136575 -0.000187263 6 6 -0.000118677 0.000552432 -0.000960529 7 1 0.000019758 0.000016784 0.000096438 8 1 -0.000048802 -0.000183278 0.000194034 9 6 0.000116376 -0.000548986 0.000960078 10 1 0.000050082 0.000183512 -0.000193512 11 1 -0.000018430 -0.000016871 -0.000095277 12 6 -0.000281504 0.000290961 -0.000186227 13 1 0.000113907 0.000138098 0.000189834 14 6 0.000273733 -0.000059049 -0.000127378 15 1 -0.000071833 -0.000193693 0.000053922 16 1 -0.000233880 0.000050252 -0.000096658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960529 RMS 0.000273648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406630 RMS 0.000142019 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= -6.86D-05 DEPred=-5.14D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.6851D-01 1.8233D-01 Trust test= 1.33D+00 RLast= 6.08D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00648 0.01704 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03224 0.04059 Eigenvalues --- 0.04059 0.04994 0.05405 0.09175 0.09292 Eigenvalues --- 0.12813 0.12879 0.15569 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.21295 0.21947 Eigenvalues --- 0.22000 0.22035 0.27185 0.31462 0.31887 Eigenvalues --- 0.35056 0.35327 0.35426 0.35483 0.36366 Eigenvalues --- 0.36432 0.36648 0.36713 0.36806 0.37341 Eigenvalues --- 0.62904 0.68128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.76872036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51207 -0.51207 Iteration 1 RMS(Cart)= 0.01166197 RMS(Int)= 0.00004826 Iteration 2 RMS(Cart)= 0.00006804 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00041 -0.00041 -0.00083 2.05373 R3 2.52015 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R4 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R5 2.84395 -0.00031 -0.00297 0.00056 -0.00240 2.84154 R6 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07508 R7 2.07720 0.00010 0.00108 -0.00004 0.00103 2.07823 R8 2.92931 -0.00041 -0.00282 -0.00028 -0.00310 2.92622 R9 2.07720 0.00010 0.00107 -0.00005 0.00103 2.07823 R10 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07509 R11 2.84394 -0.00031 -0.00295 0.00056 -0.00239 2.84155 R12 2.06357 -0.00013 0.00031 -0.00045 -0.00014 2.06344 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00035 2.51980 R14 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 A1 2.03199 0.00008 0.00138 -0.00017 0.00121 2.03320 A2 2.12321 -0.00002 -0.00082 0.00037 -0.00045 2.12277 A3 2.12797 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A4 2.07860 -0.00024 -0.00245 -0.00045 -0.00290 2.07571 A5 2.18558 0.00016 0.00010 0.00109 0.00119 2.18677 A6 2.01887 0.00009 0.00238 -0.00064 0.00174 2.02060 A7 1.91626 -0.00012 0.00068 -0.00108 -0.00041 1.91585 A8 1.91757 -0.00010 -0.00057 -0.00011 -0.00069 1.91688 A9 1.96274 0.00033 0.00158 0.00216 0.00373 1.96647 A10 1.86503 -0.00007 -0.00268 -0.00137 -0.00405 1.86098 A11 1.91215 -0.00003 0.00014 0.00041 0.00055 1.91269 A12 1.88734 -0.00004 0.00063 -0.00017 0.00047 1.88781 A13 1.88733 -0.00004 0.00066 -0.00017 0.00049 1.88782 A14 1.91214 -0.00003 0.00013 0.00042 0.00054 1.91269 A15 1.96274 0.00033 0.00157 0.00216 0.00373 1.96646 A16 1.86502 -0.00006 -0.00267 -0.00136 -0.00403 1.86099 A17 1.91757 -0.00010 -0.00052 -0.00015 -0.00068 1.91689 A18 1.91629 -0.00012 0.00063 -0.00107 -0.00045 1.91583 A19 2.01883 0.00009 0.00243 -0.00063 0.00179 2.02062 A20 2.18563 0.00015 0.00005 0.00107 0.00112 2.18675 A21 2.07859 -0.00024 -0.00245 -0.00044 -0.00289 2.07571 A22 2.12322 -0.00002 -0.00082 0.00037 -0.00045 2.12277 A23 2.12795 -0.00006 -0.00056 -0.00019 -0.00075 2.12720 A24 2.03200 0.00008 0.00138 -0.00017 0.00120 2.03320 D1 -3.14060 -0.00005 0.00016 -0.00214 -0.00199 3.14060 D2 0.01916 -0.00007 -0.00165 -0.00237 -0.00402 0.01514 D3 -0.00543 -0.00002 -0.00127 0.00034 -0.00094 -0.00637 D4 -3.12885 -0.00004 -0.00308 0.00011 -0.00297 -3.13183 D5 -0.10308 -0.00002 0.00737 0.01160 0.01897 -0.08411 D6 -2.14938 0.00019 0.01057 0.01397 0.02454 -2.12484 D7 2.03072 0.00009 0.00912 0.01283 0.02195 2.05267 D8 3.05613 -0.00003 0.00567 0.01137 0.01704 3.07317 D9 1.00983 0.00018 0.00886 0.01374 0.02260 1.03244 D10 -1.09326 0.00007 0.00741 0.01260 0.02001 -1.07324 D11 -1.02115 0.00006 0.00085 0.00099 0.00184 -1.01931 D12 1.00547 -0.00006 -0.00190 -0.00049 -0.00239 1.00308 D13 -3.14156 0.00000 0.00006 -0.00008 -0.00002 -3.14159 D14 1.11497 0.00011 0.00289 0.00138 0.00427 1.11924 D15 3.14159 0.00000 0.00015 -0.00011 0.00004 -3.14156 D16 -1.00544 0.00006 0.00210 0.00030 0.00240 -1.00304 D17 -3.14158 0.00000 0.00013 -0.00013 0.00001 -3.14157 D18 -1.11495 -0.00011 -0.00261 -0.00161 -0.00422 -1.11918 D19 1.02120 -0.00006 -0.00065 -0.00120 -0.00186 1.01934 D20 1.09341 -0.00007 -0.00735 -0.01273 -0.02009 1.07332 D21 -2.03061 -0.00009 -0.00914 -0.01279 -0.02193 -2.05254 D22 -1.00967 -0.00018 -0.00887 -0.01385 -0.02271 -1.03238 D23 2.14950 -0.00019 -0.01065 -0.01391 -0.02456 2.12494 D24 -3.05597 0.00003 -0.00568 -0.01147 -0.01715 -3.07311 D25 0.10320 0.00002 -0.00746 -0.01153 -0.01899 0.08421 D26 -0.01917 0.00007 0.00162 0.00240 0.00401 -0.01516 D27 3.12889 0.00004 0.00319 -0.00030 0.00289 3.13178 D28 3.14055 0.00005 -0.00028 0.00234 0.00206 -3.14057 D29 0.00543 0.00002 0.00130 -0.00036 0.00094 0.00637 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.032077 0.001800 NO RMS Displacement 0.011654 0.001200 NO Predicted change in Energy=-1.702479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993946 -0.224692 -0.138046 2 1 0 -3.023963 -1.312748 -0.126034 3 1 0 -3.919725 0.283039 -0.395441 4 6 0 -1.879896 0.447309 0.154041 5 1 0 -1.899099 1.538742 0.127521 6 6 0 -0.557511 -0.174910 0.507869 7 1 0 -0.666144 -1.265587 0.574341 8 1 0 -0.236638 0.170497 1.501444 9 6 0 0.557532 0.174809 -0.508099 10 1 0 0.236664 -0.170569 -1.501683 11 1 0 0.666183 1.265487 -0.574539 12 6 0 1.879915 -0.447420 -0.154271 13 1 0 1.899151 -1.538854 -0.127826 14 6 0 2.993921 0.224597 0.137947 15 1 0 3.023898 1.312655 0.126035 16 1 0 3.919698 -0.283121 0.395376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088537 0.000000 3 H 1.086789 1.849732 0.000000 4 C 1.333419 2.117813 2.118918 0.000000 5 H 2.092586 3.075810 2.435818 1.091925 0.000000 6 C 2.521091 2.789246 3.511434 1.503680 2.209327 7 H 2.647569 2.460094 3.731556 2.140995 3.095818 8 H 3.232159 3.552166 4.144390 2.142993 2.554122 9 C 3.592984 3.896910 4.479982 2.540422 2.880862 10 H 3.507032 3.718693 4.324940 2.757358 3.183950 11 H 3.975890 4.523896 4.693382 2.771780 2.673617 12 C 4.878974 4.979720 5.850432 3.877083 4.278457 13 H 5.066510 4.928305 6.103297 4.278492 4.895254 14 C 6.011038 6.216755 6.934437 4.878929 5.066432 15 H 6.216720 6.597947 7.038888 4.979639 4.928185 16 H 6.934437 7.038923 7.899524 5.850390 6.103223 6 7 8 9 10 6 C 0.000000 7 H 1.098087 0.000000 8 H 1.099754 1.762479 0.000000 9 C 1.548488 2.178026 2.160784 0.000000 10 H 2.160794 2.514757 3.059267 1.099751 0.000000 11 H 2.178021 3.082427 2.514716 1.098088 1.762482 12 C 2.540420 2.771766 2.757355 1.503682 2.142998 13 H 2.880910 2.673659 3.184022 2.209341 2.554124 14 C 3.592926 3.975822 3.506930 2.521080 3.232183 15 H 3.896811 4.523794 3.718517 2.789225 3.552195 16 H 4.479929 4.693316 4.324845 3.511428 4.144423 11 12 13 14 15 11 H 0.000000 12 C 2.140986 0.000000 13 H 3.095818 1.091923 0.000000 14 C 2.647537 1.333419 2.092585 0.000000 15 H 2.460050 2.117813 3.075809 1.088537 0.000000 16 H 3.731525 2.118920 2.435819 1.086789 1.849731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994642 -0.207439 -0.149373 2 1 0 -3.028154 -1.294513 -0.194751 3 1 0 -3.918762 0.316129 -0.379563 4 6 0 -1.878467 0.444643 0.177656 5 1 0 -1.894162 1.536013 0.208729 6 6 0 -0.558118 -0.199611 0.498075 7 1 0 -0.670258 -1.291921 0.506950 8 1 0 -0.236227 0.091889 1.508458 9 6 0 0.558134 0.199613 -0.498125 10 1 0 0.236249 -0.091858 -1.508514 11 1 0 0.670293 1.291923 -0.506966 12 6 0 1.878480 -0.444652 -0.177705 13 1 0 1.894210 -1.536017 -0.208853 14 6 0 2.994612 0.207440 0.149455 15 1 0 3.028083 1.294511 0.194933 16 1 0 3.918730 -0.316116 0.379680 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1760036 1.3373836 1.3176678 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5461470558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012893 0.000205 0.000245 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611707142 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032819 -0.000153846 0.000066789 2 1 -0.000049556 0.000003233 -0.000032103 3 1 -0.000037792 0.000000195 0.000017219 4 6 -0.000194824 0.000254523 -0.000148671 5 1 0.000115182 -0.000031277 -0.000017882 6 6 0.000328829 -0.000226366 0.000258967 7 1 -0.000022165 0.000068608 -0.000079802 8 1 -0.000066901 0.000000548 -0.000048885 9 6 -0.000326858 0.000226494 -0.000258101 10 1 0.000066011 -0.000001152 0.000047941 11 1 0.000021222 -0.000069445 0.000079018 12 6 0.000194699 -0.000251453 0.000150871 13 1 -0.000116004 0.000030734 0.000016952 14 6 0.000033296 0.000152610 -0.000065883 15 1 0.000049647 -0.000003224 0.000031581 16 1 0.000038033 -0.000000182 -0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328829 RMS 0.000131830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233001 RMS 0.000064714 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.04D-05 DEPred=-1.70D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.6851D-01 2.2321D-01 Trust test= 1.20D+00 RLast= 7.44D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01694 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03226 0.04028 Eigenvalues --- 0.04030 0.05393 0.05419 0.09195 0.09334 Eigenvalues --- 0.12842 0.12907 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21803 0.21943 Eigenvalues --- 0.22000 0.22038 0.27211 0.31463 0.33667 Eigenvalues --- 0.35275 0.35327 0.35426 0.35812 0.36366 Eigenvalues --- 0.36527 0.36648 0.36758 0.36806 0.37467 Eigenvalues --- 0.62904 0.69570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.04734851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34688 -0.46570 0.11882 Iteration 1 RMS(Cart)= 0.00596357 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R2 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 R3 2.51980 0.00016 0.00016 -0.00002 0.00014 2.51993 R4 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R5 2.84154 0.00023 -0.00015 0.00038 0.00023 2.84178 R6 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R8 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R9 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R10 2.07509 -0.00007 -0.00004 -0.00001 -0.00004 2.07504 R11 2.84155 0.00023 -0.00015 0.00038 0.00024 2.84178 R12 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00016 -0.00002 0.00014 2.51993 R14 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05373 0.00003 -0.00019 0.00018 -0.00001 2.05372 A1 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03315 A2 2.12277 0.00007 0.00004 0.00033 0.00036 2.12313 A3 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07571 0.00011 -0.00044 0.00066 0.00023 2.07593 A5 2.18677 0.00000 0.00039 -0.00028 0.00011 2.18689 A6 2.02060 -0.00011 0.00005 -0.00036 -0.00031 2.02029 A7 1.91585 -0.00001 -0.00030 0.00009 -0.00021 1.91564 A8 1.91688 -0.00001 -0.00011 -0.00044 -0.00055 1.91633 A9 1.96647 -0.00005 0.00093 -0.00076 0.00017 1.96663 A10 1.86098 0.00002 -0.00078 0.00068 -0.00011 1.86088 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.88781 0.00003 0.00001 0.00040 0.00041 1.88822 A13 1.88782 0.00003 0.00002 0.00038 0.00040 1.88822 A14 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A15 1.96646 -0.00005 0.00093 -0.00076 0.00017 1.96663 A16 1.86099 0.00002 -0.00078 0.00067 -0.00011 1.86088 A17 1.91689 -0.00001 -0.00011 -0.00043 -0.00054 1.91635 A18 1.91583 -0.00001 -0.00030 0.00010 -0.00020 1.91563 A19 2.02062 -0.00011 0.00006 -0.00038 -0.00032 2.02031 A20 2.18675 0.00000 0.00038 -0.00026 0.00012 2.18687 A21 2.07571 0.00011 -0.00043 0.00066 0.00023 2.07593 A22 2.12277 0.00007 0.00003 0.00033 0.00036 2.12313 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12690 A24 2.03320 -0.00005 0.00010 -0.00015 -0.00005 2.03315 D1 3.14060 0.00000 -0.00073 0.00085 0.00012 3.14072 D2 0.01514 -0.00003 -0.00101 -0.00116 -0.00217 0.01297 D3 -0.00637 -0.00001 -0.00003 -0.00032 -0.00035 -0.00672 D4 -3.13183 -0.00003 -0.00032 -0.00233 -0.00264 -3.13447 D5 -0.08411 0.00006 0.00487 0.00652 0.01139 -0.07272 D6 -2.12484 0.00004 0.00606 0.00591 0.01197 -2.11287 D7 2.05267 0.00005 0.00550 0.00622 0.01171 2.06438 D8 3.07317 0.00003 0.00459 0.00457 0.00916 3.08233 D9 1.03244 0.00002 0.00578 0.00395 0.00973 1.04217 D10 -1.07324 0.00002 0.00522 0.00426 0.00948 -1.06376 D11 -1.01931 -0.00003 0.00044 -0.00074 -0.00030 -1.01961 D12 1.00308 0.00002 -0.00039 0.00033 -0.00006 1.00302 D13 -3.14159 0.00000 -0.00002 0.00002 -0.00001 -3.14159 D14 1.11924 -0.00005 0.00081 -0.00106 -0.00025 1.11898 D15 -3.14156 0.00000 -0.00002 0.00001 -0.00001 -3.14157 D16 -1.00304 -0.00002 0.00035 -0.00030 0.00004 -1.00300 D17 -3.14157 0.00000 -0.00003 0.00002 0.00000 -3.14157 D18 -1.11918 0.00005 -0.00086 0.00110 0.00024 -1.11894 D19 1.01934 0.00003 -0.00049 0.00079 0.00029 1.01963 D20 1.07332 -0.00002 -0.00526 -0.00422 -0.00948 1.06385 D21 -2.05254 -0.00005 -0.00549 -0.00629 -0.01177 -2.06432 D22 -1.03238 -0.00002 -0.00582 -0.00390 -0.00972 -1.04210 D23 2.12494 -0.00004 -0.00605 -0.00597 -0.01202 2.11292 D24 -3.07311 -0.00003 -0.00463 -0.00452 -0.00915 -3.08226 D25 0.08421 -0.00006 -0.00486 -0.00659 -0.01145 0.07276 D26 -0.01516 0.00003 0.00102 0.00116 0.00217 -0.01299 D27 3.13178 0.00003 0.00026 0.00245 0.00272 3.13450 D28 -3.14057 0.00000 0.00078 -0.00097 -0.00019 -3.14076 D29 0.00637 0.00001 0.00003 0.00033 0.00036 0.00673 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.015764 0.001800 NO RMS Displacement 0.005962 0.001200 NO Predicted change in Energy=-2.403102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996862 -0.225150 -0.136117 2 1 0 -3.029317 -1.313054 -0.119634 3 1 0 -3.922354 0.283610 -0.392479 4 6 0 -1.880625 0.445927 0.150005 5 1 0 -1.897598 1.537264 0.119218 6 6 0 -0.558922 -0.177254 0.505212 7 1 0 -0.667527 -1.268193 0.566892 8 1 0 -0.241870 0.164136 1.501441 9 6 0 0.558933 0.177151 -0.505407 10 1 0 0.241880 -0.164218 -1.501641 11 1 0 0.667551 1.268090 -0.567066 12 6 0 1.880635 -0.446036 -0.150194 13 1 0 1.897642 -1.537373 -0.119484 14 6 0 2.996846 0.225058 0.135997 15 1 0 3.029273 1.312963 0.119555 16 1 0 3.922353 -0.283686 0.392337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086781 1.849675 0.000000 4 C 1.333490 2.118069 2.118795 0.000000 5 H 2.092769 3.076061 2.435799 1.091902 0.000000 6 C 2.521339 2.789861 3.511541 1.503804 2.209212 7 H 2.647255 2.459955 3.731271 2.140937 3.095815 8 H 3.228486 3.546806 4.140914 2.142733 2.556845 9 C 3.597485 3.904493 4.483973 2.540324 2.876562 10 H 3.515369 3.732358 4.332624 2.757760 3.177985 11 H 3.980378 4.530931 4.697543 2.771885 2.668976 12 C 4.882517 4.986009 5.853697 3.877215 4.275641 13 H 5.067384 4.932063 6.104331 4.275676 4.890217 14 C 6.016749 6.224610 6.939600 4.882490 5.067322 15 H 6.224586 6.607548 7.046054 4.985958 4.931975 16 H 6.939613 7.046093 7.904252 5.853684 6.104284 6 7 8 9 10 6 C 0.000000 7 H 1.098065 0.000000 8 H 1.099791 1.762422 0.000000 9 C 1.548080 2.177854 2.160762 0.000000 10 H 2.160767 2.514878 3.059466 1.099790 0.000000 11 H 2.177851 3.082373 2.514852 1.098065 1.762423 12 C 2.540322 2.771874 2.757759 1.503807 2.142744 13 H 2.876608 2.669020 3.178057 2.209224 2.556846 14 C 3.597452 3.980339 3.515314 2.521332 3.228503 15 H 3.904436 4.530873 3.732264 2.789844 3.546816 16 H 4.483960 4.697523 4.332599 3.511540 4.140931 11 12 13 14 15 11 H 0.000000 12 C 2.140930 0.000000 13 H 3.095815 1.091901 0.000000 14 C 2.647230 1.333491 2.092769 0.000000 15 H 2.459917 2.118068 3.076060 1.088513 0.000000 16 H 3.731246 2.118799 2.435805 1.086782 1.849674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997665 -0.204568 -0.150070 2 1 0 -3.034156 -1.291077 -0.205085 3 1 0 -3.921241 0.323361 -0.372315 4 6 0 -1.878973 0.442122 0.179350 5 1 0 -1.891896 1.533178 0.220325 6 6 0 -0.559623 -0.207943 0.492649 7 1 0 -0.672279 -1.300167 0.482545 8 1 0 -0.241398 0.066086 1.509105 9 6 0 0.559631 0.207941 -0.492675 10 1 0 0.241405 -0.066067 -1.509135 11 1 0 0.672300 1.300164 -0.482550 12 6 0 1.878981 -0.442130 -0.179370 13 1 0 1.891937 -1.533182 -0.220423 14 6 0 2.997647 0.204572 0.150118 15 1 0 3.034110 1.291080 0.205175 16 1 0 3.921237 -0.323340 0.372343 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2483271 1.3356838 1.3154934 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5132254014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006397 0.000077 0.000150 Ang= -0.73 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611710828 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030434 -0.000045630 0.000062666 2 1 -0.000024692 -0.000003343 -0.000021259 3 1 -0.000041258 -0.000006014 -0.000026617 4 6 -0.000225291 0.000129520 -0.000049446 5 1 0.000080665 -0.000015504 -0.000009781 6 6 0.000178757 -0.000183378 0.000218749 7 1 -0.000015569 0.000051534 -0.000055193 8 1 -0.000034108 0.000017597 -0.000053520 9 6 -0.000178145 0.000182924 -0.000216236 10 1 0.000034650 -0.000018372 0.000053283 11 1 0.000014930 -0.000051479 0.000054799 12 6 0.000226258 -0.000126601 0.000046852 13 1 -0.000081729 0.000014943 0.000010847 14 6 -0.000029946 0.000044485 -0.000065022 15 1 0.000024369 0.000003461 0.000022346 16 1 0.000040675 0.000005857 0.000027531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226258 RMS 0.000093574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193444 RMS 0.000045690 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= -3.69D-06 DEPred=-2.40D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.6851D-01 1.1177D-01 Trust test= 1.53D+00 RLast= 3.73D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01757 Eigenvalues --- 0.03140 0.03198 0.03198 0.03310 0.04026 Eigenvalues --- 0.04028 0.05315 0.05392 0.09196 0.09338 Eigenvalues --- 0.12843 0.12903 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16134 0.21765 0.21943 Eigenvalues --- 0.22000 0.22062 0.27553 0.31463 0.32412 Eigenvalues --- 0.35103 0.35327 0.35426 0.35449 0.36366 Eigenvalues --- 0.36415 0.36648 0.36706 0.36806 0.37772 Eigenvalues --- 0.62904 0.68514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.16925244D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47176 -0.41256 -0.16976 0.11056 Iteration 1 RMS(Cart)= 0.00290412 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00028 0.00003 2.51996 R4 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R5 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R7 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R11 2.84178 0.00019 0.00061 0.00012 0.00073 2.84251 R12 2.06339 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00028 0.00002 2.51996 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 A1 2.03315 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A2 2.12313 0.00002 0.00032 -0.00011 0.00021 2.12334 A3 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A4 2.07593 0.00008 0.00046 0.00014 0.00060 2.07653 A5 2.18689 0.00000 0.00010 -0.00011 0.00000 2.18688 A6 2.02029 -0.00008 -0.00056 -0.00004 -0.00060 2.01969 A7 1.91564 -0.00001 -0.00027 0.00008 -0.00019 1.91545 A8 1.91633 -0.00001 -0.00018 -0.00025 -0.00042 1.91591 A9 1.96663 -0.00001 -0.00004 -0.00012 -0.00016 1.96647 A10 1.86088 0.00002 0.00029 0.00026 0.00054 1.86142 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.88822 0.00000 0.00008 0.00008 0.00017 1.88838 A13 1.88822 0.00000 0.00008 0.00008 0.00016 1.88838 A14 1.91297 0.00000 0.00014 -0.00003 0.00011 1.91307 A15 1.96663 -0.00001 -0.00004 -0.00012 -0.00015 1.96647 A16 1.86088 0.00002 0.00029 0.00026 0.00054 1.86142 A17 1.91635 -0.00001 -0.00018 -0.00025 -0.00043 1.91591 A18 1.91563 -0.00001 -0.00026 0.00008 -0.00018 1.91545 A19 2.02031 -0.00008 -0.00057 -0.00005 -0.00061 2.01969 A20 2.18687 0.00000 0.00011 -0.00010 0.00001 2.18688 A21 2.07593 0.00008 0.00046 0.00014 0.00060 2.07654 A22 2.12313 0.00002 0.00032 -0.00011 0.00021 2.12334 A23 2.12690 0.00002 -0.00007 0.00012 0.00005 2.12695 A24 2.03315 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 3.14072 -0.00002 -0.00009 -0.00072 -0.00081 3.13991 D2 0.01297 -0.00001 -0.00090 0.00017 -0.00073 0.01224 D3 -0.00672 0.00001 0.00005 0.00006 0.00011 -0.00661 D4 -3.13447 0.00002 -0.00076 0.00095 0.00019 -3.13428 D5 -0.07272 0.00002 0.00491 0.00058 0.00549 -0.06723 D6 -2.11287 0.00000 0.00482 0.00037 0.00518 -2.10769 D7 2.06438 0.00001 0.00486 0.00052 0.00537 2.06975 D8 3.08233 0.00003 0.00411 0.00144 0.00555 3.08788 D9 1.04217 0.00001 0.00402 0.00123 0.00525 1.04742 D10 -1.06376 0.00002 0.00406 0.00138 0.00544 -1.05832 D11 -1.01961 -0.00002 -0.00022 -0.00031 -0.00053 -1.02014 D12 1.00302 0.00002 0.00024 0.00002 0.00026 1.00328 D13 -3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14159 D14 1.11898 -0.00003 -0.00049 -0.00032 -0.00081 1.11817 D15 -3.14157 0.00000 -0.00003 0.00002 -0.00002 -3.14159 D16 -1.00300 -0.00002 -0.00029 0.00002 -0.00027 -1.00327 D17 -3.14157 0.00000 -0.00003 0.00002 -0.00001 -3.14159 D18 -1.11894 0.00003 0.00043 0.00035 0.00078 -1.11816 D19 1.01963 0.00002 0.00017 0.00035 0.00052 1.02016 D20 1.06385 -0.00002 -0.00407 -0.00143 -0.00550 1.05835 D21 -2.06432 -0.00001 -0.00488 -0.00052 -0.00540 -2.06971 D22 -1.04210 -0.00001 -0.00402 -0.00128 -0.00530 -1.04739 D23 2.11292 0.00000 -0.00482 -0.00037 -0.00519 2.10773 D24 -3.08226 -0.00003 -0.00411 -0.00149 -0.00559 -3.08786 D25 0.07276 -0.00002 -0.00491 -0.00058 -0.00549 0.06727 D26 -0.01299 0.00001 0.00091 -0.00017 0.00074 -0.01225 D27 3.13450 -0.00002 0.00076 -0.00100 -0.00023 3.13426 D28 -3.14076 0.00002 0.00009 0.00077 0.00086 -3.13990 D29 0.00673 -0.00001 -0.00006 -0.00006 -0.00012 0.00661 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.002904 0.001200 NO Predicted change in Energy=-7.174762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998423 -0.225353 -0.134860 2 1 0 -3.032046 -1.313182 -0.116362 3 1 0 -3.923654 0.283710 -0.391815 4 6 0 -1.881208 0.445269 0.148564 5 1 0 -1.896415 1.536522 0.115188 6 6 0 -0.559487 -0.178579 0.504182 7 1 0 -0.668096 -1.269576 0.563109 8 1 0 -0.244119 0.161029 1.501468 9 6 0 0.559497 0.178487 -0.504368 10 1 0 0.244127 -0.161116 -1.501654 11 1 0 0.668112 1.269484 -0.563290 12 6 0 1.881217 -0.445368 -0.148755 13 1 0 1.896428 -1.536621 -0.115406 14 6 0 2.998422 0.225253 0.134711 15 1 0 3.032036 1.313084 0.116250 16 1 0 3.923650 -0.283809 0.391675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849568 0.000000 4 C 1.333504 2.118199 2.118890 0.000000 5 H 2.093119 3.076376 2.436450 1.091869 0.000000 6 C 2.521701 2.790332 3.512000 1.504194 2.209132 7 H 2.647260 2.460049 3.731385 2.141070 3.095736 8 H 3.226926 3.544462 4.139873 2.142709 2.558092 9 C 3.599780 3.908300 4.485798 2.540578 2.873954 10 H 3.519429 3.738930 4.335898 2.758255 3.174598 11 H 3.982658 4.534432 4.699518 2.772201 2.666165 12 C 4.884618 4.989420 5.855524 3.877819 4.274115 13 H 5.067482 4.933537 6.104372 4.274120 4.887027 14 C 6.019790 6.228673 6.942318 4.884608 5.067468 15 H 6.228666 6.612449 7.049778 4.989401 4.933514 16 H 6.942317 7.049782 7.906714 5.855514 6.104360 6 7 8 9 10 6 C 0.000000 7 H 1.097972 0.000000 8 H 1.099713 1.762641 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.160898 2.514772 3.059559 1.099713 0.000000 11 H 2.177930 3.082377 2.514768 1.097972 1.762642 12 C 2.540579 2.772195 2.758261 1.504194 2.142708 13 H 2.873967 2.666173 3.174624 2.209133 2.558084 14 C 3.599764 3.982637 3.519406 2.521698 3.226936 15 H 3.908271 4.534401 3.738883 2.790327 3.544477 16 H 4.485783 4.699496 4.335876 3.511999 4.139885 11 12 13 14 15 11 H 0.000000 12 C 2.141070 0.000000 13 H 3.095736 1.091868 0.000000 14 C 2.647257 1.333504 2.093120 0.000000 15 H 2.460044 2.118198 3.076376 1.088506 0.000000 16 H 3.731382 2.118891 2.436453 1.086841 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999270 -0.203142 -0.150320 2 1 0 -3.037206 -1.289344 -0.210091 3 1 0 -3.922430 0.326743 -0.369909 4 6 0 -1.879460 0.440929 0.180480 5 1 0 -1.890337 1.531808 0.225663 6 6 0 -0.560285 -0.212110 0.490183 7 1 0 -0.673226 -1.304081 0.470516 8 1 0 -0.243757 0.053652 1.509275 9 6 0 0.560290 0.212116 -0.490195 10 1 0 0.243759 -0.053642 -1.509287 11 1 0 0.673236 1.304086 -0.470523 12 6 0 1.879463 -0.440930 -0.180498 13 1 0 1.890345 -1.531808 -0.225707 14 6 0 2.999263 0.203137 0.150344 15 1 0 3.037190 1.289337 0.210151 16 1 0 3.922421 -0.326749 0.369943 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778432 1.3346991 1.3142989 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4834992926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\tutorial\ANTI2 OPT B3LYP6-31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003115 0.000033 0.000076 Ang= -0.36 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711664 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014325 0.000014818 -0.000008110 2 1 -0.000002830 -0.000004349 0.000005365 3 1 -0.000008777 -0.000006387 0.000004069 4 6 -0.000020764 -0.000006183 -0.000029196 5 1 0.000008438 0.000002929 0.000009754 6 6 0.000013161 -0.000013356 0.000034246 7 1 -0.000002065 0.000005696 -0.000005822 8 1 0.000006964 0.000000602 -0.000002805 9 6 -0.000012973 0.000012737 -0.000034747 10 1 -0.000007068 -0.000000475 0.000002665 11 1 0.000001990 -0.000005603 0.000005860 12 6 0.000020681 0.000006977 0.000030171 13 1 -0.000008475 -0.000003107 -0.000009990 14 6 -0.000014322 -0.000014910 0.000008652 15 1 0.000002888 0.000004322 -0.000005621 16 1 0.000008827 0.000006289 -0.000004489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034747 RMS 0.000012715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014656 RMS 0.000006289 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.36D-07 DEPred=-7.17D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01773 Eigenvalues --- 0.03141 0.03198 0.03198 0.03357 0.04028 Eigenvalues --- 0.04035 0.04847 0.05392 0.09223 0.09336 Eigenvalues --- 0.12841 0.12929 0.14597 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21616 0.21944 Eigenvalues --- 0.22000 0.22051 0.27290 0.30140 0.31463 Eigenvalues --- 0.35053 0.35327 0.35415 0.35427 0.36366 Eigenvalues --- 0.36423 0.36648 0.36708 0.36806 0.37854 Eigenvalues --- 0.62904 0.68104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.20661200D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90772 0.18891 -0.12748 0.02705 0.00379 Iteration 1 RMS(Cart)= 0.00007796 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07487 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07814 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07814 R10 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.03288 -0.00001 -0.00003 -0.00003 -0.00005 2.03283 A2 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07653 0.00001 0.00007 0.00002 0.00009 2.07662 A5 2.18688 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01969 -0.00001 -0.00005 -0.00004 -0.00008 2.01961 A7 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A8 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A9 1.96647 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A10 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A13 1.88838 0.00000 0.00000 -0.00002 -0.00002 1.88837 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A15 1.96647 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86142 0.00000 0.00008 0.00000 0.00008 1.86150 A17 1.91591 0.00001 0.00001 0.00007 0.00008 1.91599 A18 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91543 A19 2.01969 -0.00001 -0.00005 -0.00004 -0.00008 2.01961 A20 2.18688 0.00000 -0.00002 0.00002 0.00000 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07662 A22 2.12334 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03283 D1 3.13991 0.00001 0.00015 0.00009 0.00024 3.14015 D2 0.01224 0.00000 -0.00001 0.00005 0.00005 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13428 -0.00001 -0.00016 -0.00003 -0.00019 -3.13447 D5 -0.06723 0.00001 -0.00005 0.00008 0.00003 -0.06720 D6 -2.10769 0.00000 -0.00016 0.00006 -0.00010 -2.10779 D7 2.06975 0.00000 -0.00011 0.00003 -0.00007 2.06968 D8 3.08788 0.00000 -0.00019 0.00004 -0.00016 3.08772 D9 1.04742 -0.00001 -0.00031 0.00002 -0.00029 1.04713 D10 -1.05832 0.00000 -0.00026 -0.00001 -0.00026 -1.05859 D11 -1.02014 0.00000 -0.00004 0.00007 0.00003 -1.02012 D12 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D14 1.11817 0.00000 -0.00010 0.00002 -0.00009 1.11809 D15 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D16 -1.00327 -0.00001 -0.00006 -0.00006 -0.00012 -1.00339 D17 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 D18 -1.11816 0.00000 0.00010 -0.00003 0.00007 -1.11809 D19 1.02016 0.00000 0.00004 -0.00008 -0.00004 1.02012 D20 1.05835 0.00000 0.00027 0.00000 0.00026 1.05861 D21 -2.06971 0.00000 0.00010 -0.00004 0.00006 -2.06965 D22 -1.04739 0.00001 0.00032 -0.00003 0.00029 -1.04711 D23 2.10773 0.00000 0.00015 -0.00007 0.00009 2.10782 D24 -3.08786 0.00000 0.00020 -0.00005 0.00016 -3.08770 D25 0.06727 -0.00001 0.00004 -0.00009 -0.00005 0.06722 D26 -0.01225 0.00000 0.00001 -0.00005 -0.00005 -0.01229 D27 3.13426 0.00001 0.00017 0.00004 0.00021 3.13447 D28 -3.13990 -0.00001 -0.00016 -0.00009 -0.00025 -3.14016 D29 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.503544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4757 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8652 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9767 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2992 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7197 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7474 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7736 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6707 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6515 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.611 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1964 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1964 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.611 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6516 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7736 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7474 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7199 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.299 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9767 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6586 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9037 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7013 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3787 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5811 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8519 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.7618 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.588 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.9225 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 60.0127 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6375 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.4499 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4838 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -179.9996 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.0666 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9996 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4831 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9997 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -64.066 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4506 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6389 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5858 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0113 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.764 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9212 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8542 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7016 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.58 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9032 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998423 -0.225353 -0.134860 2 1 0 -3.032046 -1.313182 -0.116362 3 1 0 -3.923654 0.283710 -0.391815 4 6 0 -1.881208 0.445269 0.148564 5 1 0 -1.896415 1.536522 0.115188 6 6 0 -0.559487 -0.178579 0.504182 7 1 0 -0.668096 -1.269576 0.563109 8 1 0 -0.244119 0.161029 1.501468 9 6 0 0.559497 0.178487 -0.504368 10 1 0 0.244127 -0.161116 -1.501654 11 1 0 0.668112 1.269484 -0.563290 12 6 0 1.881217 -0.445368 -0.148755 13 1 0 1.896428 -1.536621 -0.115406 14 6 0 2.998422 0.225253 0.134711 15 1 0 3.032036 1.313084 0.116250 16 1 0 3.923650 -0.283809 0.391675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088506 0.000000 3 H 1.086841 1.849568 0.000000 4 C 1.333504 2.118199 2.118890 0.000000 5 H 2.093119 3.076376 2.436450 1.091869 0.000000 6 C 2.521701 2.790332 3.512000 1.504194 2.209132 7 H 2.647260 2.460049 3.731385 2.141070 3.095736 8 H 3.226926 3.544462 4.139873 2.142709 2.558092 9 C 3.599780 3.908300 4.485798 2.540578 2.873954 10 H 3.519429 3.738930 4.335898 2.758255 3.174598 11 H 3.982658 4.534432 4.699518 2.772201 2.666165 12 C 4.884618 4.989420 5.855524 3.877819 4.274115 13 H 5.067482 4.933537 6.104372 4.274120 4.887027 14 C 6.019790 6.228673 6.942318 4.884608 5.067468 15 H 6.228666 6.612449 7.049778 4.989401 4.933514 16 H 6.942317 7.049782 7.906714 5.855514 6.104360 6 7 8 9 10 6 C 0.000000 7 H 1.097972 0.000000 8 H 1.099713 1.762641 0.000000 9 C 1.548159 2.177930 2.160898 0.000000 10 H 2.160898 2.514772 3.059559 1.099713 0.000000 11 H 2.177930 3.082377 2.514768 1.097972 1.762642 12 C 2.540579 2.772195 2.758261 1.504194 2.142708 13 H 2.873967 2.666173 3.174624 2.209133 2.558084 14 C 3.599764 3.982637 3.519406 2.521698 3.226936 15 H 3.908271 4.534401 3.738883 2.790327 3.544477 16 H 4.485783 4.699496 4.335876 3.511999 4.139885 11 12 13 14 15 11 H 0.000000 12 C 2.141070 0.000000 13 H 3.095736 1.091868 0.000000 14 C 2.647257 1.333504 2.093120 0.000000 15 H 2.460044 2.118198 3.076376 1.088506 0.000000 16 H 3.731382 2.118891 2.436453 1.086841 1.849568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999270 -0.203142 -0.150320 2 1 0 -3.037206 -1.289344 -0.210091 3 1 0 -3.922430 0.326743 -0.369909 4 6 0 -1.879460 0.440929 0.180480 5 1 0 -1.890337 1.531808 0.225663 6 6 0 -0.560285 -0.212110 0.490183 7 1 0 -0.673226 -1.304081 0.470516 8 1 0 -0.243757 0.053652 1.509275 9 6 0 0.560290 0.212116 -0.490195 10 1 0 0.243759 -0.053642 -1.509287 11 1 0 0.673236 1.304086 -0.470523 12 6 0 1.879463 -0.440930 -0.180498 13 1 0 1.890345 -1.531808 -0.225707 14 6 0 2.999263 0.203137 0.150344 15 1 0 3.037190 1.289337 0.210151 16 1 0 3.922421 -0.326749 0.369943 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2778432 1.3346991 1.3142989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76286 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30462 1.30963 1.33676 Alpha virt. eigenvalues -- 1.37829 1.47355 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67720 1.71129 1.75442 1.85541 1.90203 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23354 2.25379 Alpha virt. eigenvalues -- 2.34891 2.35734 2.41828 2.46362 2.51937 Alpha virt. eigenvalues -- 2.59873 2.61719 2.78460 2.78808 2.85135 Alpha virt. eigenvalues -- 2.93633 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007049 0.368720 0.365375 0.685003 -0.047491 -0.032352 2 H 0.368720 0.574892 -0.043779 -0.035268 0.006120 -0.012404 3 H 0.365375 -0.043779 0.568447 -0.024693 -0.008205 0.004904 4 C 0.685003 -0.035268 -0.024693 4.770344 0.367102 0.388350 5 H -0.047491 0.006120 -0.008205 0.367102 0.610168 -0.056903 6 C -0.032352 -0.012404 0.004904 0.388350 -0.056903 5.054555 7 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 8 H 0.000817 0.000154 -0.000207 -0.032398 -0.001956 0.363114 9 C -0.001592 0.000191 -0.000103 -0.041027 -0.002107 0.351914 10 H 0.001650 0.000066 -0.000051 0.000499 -0.000168 -0.043985 11 H 0.000082 0.000020 0.000005 -0.002063 0.004042 -0.038444 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041027 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006769 0.000817 -0.001592 0.001650 0.000082 -0.000045 2 H 0.007085 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 4 C -0.037931 -0.032398 -0.041027 0.000499 -0.002063 0.003959 5 H 0.005400 -0.001956 -0.002107 -0.000168 0.004042 0.000030 6 C 0.367800 0.363114 0.351914 -0.043985 -0.038444 -0.041027 7 H 0.597681 -0.035502 -0.038444 -0.004589 0.005349 -0.002063 8 H -0.035502 0.596248 -0.043985 0.006297 -0.004589 0.000499 9 C -0.038444 -0.043985 5.054555 0.363114 0.367800 0.388350 10 H -0.004589 0.006297 0.363114 0.596248 -0.035502 -0.032398 11 H 0.005349 -0.004589 0.367800 -0.035502 0.597681 -0.037931 12 C -0.002063 0.000499 0.388350 -0.032398 -0.037931 4.770345 13 H 0.004042 -0.000168 -0.056902 -0.001956 0.005400 0.367102 14 C 0.000082 0.001650 -0.032352 0.000818 -0.006769 0.685003 15 H 0.000020 0.000066 -0.012404 0.000154 0.007085 -0.035268 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024693 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001593 0.000191 -0.000103 7 H 0.004042 0.000082 0.000020 0.000005 8 H -0.000168 0.001650 0.000066 -0.000051 9 C -0.056902 -0.032352 -0.012404 0.004904 10 H -0.001956 0.000818 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367102 0.685003 -0.035268 -0.024693 13 H 0.610168 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007049 0.368720 0.365375 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008205 0.365375 -0.043779 0.568447 Mulliken charges: 1 1 C -0.340445 2 H 0.134211 3 H 0.138251 4 C -0.041857 5 H 0.123963 6 C -0.301911 7 H 0.137778 8 H 0.150011 9 C -0.301912 10 H 0.150010 11 H 0.137778 12 C -0.041857 13 H 0.123963 14 C -0.340444 15 H 0.134211 16 H 0.138251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067983 4 C 0.082106 6 C -0.014122 9 C -0.014123 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8018 ZZ= -40.5338 XY= -0.1569 XZ= 1.1416 YZ= 0.4387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1431 YY= 2.4376 ZZ= -2.2944 XY= -0.1569 XZ= 1.1416 YZ= 0.4387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0003 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5837 YYYY= -100.4455 ZZZZ= -83.7548 XXXY= -8.2903 XXXZ= 27.2979 YYYX= 1.2009 YYYZ= 0.9522 ZZZX= -0.3432 ZZZY= 0.9017 XXYY= -187.1112 XXZZ= -215.9196 YYZZ= -33.4063 XXYZ= 0.2069 YYXZ= 0.4440 ZZXY= -0.0971 N-N= 2.114834992926D+02 E-N=-9.649335573865D+02 KE= 2.322230653650D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C6H10|HW2413|23-No v-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-2.9984231678,-0.2253527429,-0.13486035 14|H,-3.0320462979,-1.3131822302,-0.1163623898|H,-3.9236541712,0.28370 95357,-0.3918149688|C,-1.8812084224,0.4452692216,0.1485644313|H,-1.896 4149611,1.5365217481,0.1151881061|C,-0.5594867875,-0.1785785658,0.5041 824763|H,-0.6680963368,-1.2695756322,0.5631090732|H,-0.2441187003,0.16 10291756,1.5014676319|C,0.5594971556,0.1784869412,-0.5043679735|H,0.24 41265243,-0.1611160026,-1.501653728|H,0.6681115746,1.2694835667,-0.563 2897738|C,1.88121705,-0.4453680466,-0.1487551161|H,1.8964279144,-1.536 6209552,-0.1154061049|C,2.9984219739,0.2252531616,0.1347107484|H,3.032 0362209,1.3130835981,0.1162495453|H,3.9236504311,-0.283808773,0.391675 3938||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD=7.563e-0 09|RMSF=1.272e-005|Dipole=-0.0000006,0.,0.0000047|Quadrupole=-0.105627 ,1.8403804,-1.7347535,-0.062986,0.8543363,0.0738225|PG=C01 [X(C6H10)]| |@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 15:24:00 2015.