Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6476. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------- 1,5-hexadiene (anti2) - Optimisation - better basis set ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95595 0.21902 -0.14723 C 1.87027 -0.45425 0.16937 H 2.97434 1.29349 -0.15494 H 3.8726 -0.27437 -0.40888 H 1.89066 -1.53099 0.16622 C 0.54396 0.16945 0.52807 H 0.20996 -0.19855 1.49318 H 0.64945 1.2464 0.60393 C -0.54373 -0.16939 -0.52723 H -0.2097 0.19865 -1.49232 H -0.64917 -1.24635 -0.60315 C -1.87007 0.45424 -0.16867 C -2.95636 -0.21908 0.14576 H -1.88999 1.53099 -0.16365 H -3.87303 0.27429 0.40739 H -2.97521 -1.29355 0.15182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0855 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8236 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.867 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3092 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6783 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8069 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5068 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9789 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9695 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3411 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7163 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3426 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.406 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3401 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4062 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3472 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7152 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9758 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9697 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8089 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8661 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8244 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3092 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9771 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 1.1046 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.1766 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.0949 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.3121 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.8481 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.5857 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.7291 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.1931 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.3731 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9372 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2344 estimate D2E/DX2 ! ! D13 D(2,6,9,12) -179.9998 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9986 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8299 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9359 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8244 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9959 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2383 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.7012 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.2563 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.1978 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.8447 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.7369 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.3056 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.0967 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0899 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1796 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.993 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 2.955951 0.219022 -0.147228 2 6 0 1.870265 -0.454254 0.169370 3 1 0 2.974343 1.293491 -0.154940 4 1 0 3.872600 -0.274365 -0.408882 5 1 0 1.890661 -1.530988 0.166219 6 6 0 0.543959 0.169448 0.528072 7 1 0 0.209959 -0.198549 1.493179 8 1 0 0.649449 1.246403 0.603932 9 6 0 -0.543727 -0.169389 -0.527234 10 1 0 -0.209698 0.198648 -1.492319 11 1 0 -0.649168 -1.246347 -0.603149 12 6 0 -1.870074 0.454244 -0.168672 13 6 0 -2.956361 -0.219077 0.145757 14 1 0 -1.889991 1.530986 -0.163646 15 1 0 -3.873025 0.274294 0.407393 16 1 0 -2.975205 -1.293545 0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316149 0.000000 3 H 1.074654 2.092553 0.000000 4 H 1.073377 2.091908 1.824698 0.000000 5 H 2.072589 1.076932 3.042235 2.416180 0.000000 6 C 2.505233 1.508893 2.763466 3.486360 2.199097 7 H 3.225798 2.138801 3.547435 4.127775 2.522097 8 H 2.634332 2.138100 2.446065 3.705028 3.073451 9 C 3.541612 2.528589 3.828242 4.419160 2.874208 10 H 3.439625 2.741120 3.622897 4.250028 3.186518 11 H 3.918170 2.751679 4.447640 4.629133 2.669022 12 C 4.831802 3.863907 4.916594 5.793693 4.265727 13 C 5.935756 4.832410 6.127930 6.851671 5.021469 14 H 5.020426 4.265162 4.870136 6.043748 4.876251 15 H 6.851684 5.794205 6.945605 7.807819 6.044608 16 H 6.128287 4.917652 6.494919 6.945901 4.871677 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.084765 1.752655 0.000000 9 C 1.552914 2.156609 2.169717 0.000000 10 H 2.156579 3.040900 2.496035 1.085549 0.000000 11 H 2.169721 2.496111 3.058963 1.084767 1.752646 12 C 2.528659 2.741245 2.751805 1.508868 2.138742 13 C 3.542507 3.441155 3.919110 2.505232 3.225205 14 H 2.873390 3.185302 2.668130 2.199068 2.522673 15 H 4.419876 4.251267 4.629945 3.486346 4.127298 16 H 3.829678 3.625402 4.449029 2.763498 3.546527 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 C 2.634252 1.316148 0.000000 14 H 3.073497 1.076938 2.072582 0.000000 15 H 3.704969 2.091900 1.073378 2.416151 0.000000 16 H 2.445946 2.092557 1.074650 3.042233 1.824697 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 -2.955951 -0.219022 -0.147228 2 6 0 -1.870265 0.454254 0.169370 3 1 0 -2.974343 -1.293491 -0.154940 4 1 0 -3.872600 0.274365 -0.408882 5 1 0 -1.890661 1.530988 0.166219 6 6 0 -0.543959 -0.169448 0.528072 7 1 0 -0.209959 0.198549 1.493179 8 1 0 -0.649449 -1.246403 0.603932 9 6 0 0.543727 0.169389 -0.527234 10 1 0 0.209698 -0.198648 -1.492319 11 1 0 0.649168 1.246347 -0.603149 12 6 0 1.870074 -0.454244 -0.168672 13 6 0 2.956361 0.219077 0.145757 14 1 0 1.889991 -1.530986 -0.163646 15 1 0 3.873025 -0.274294 0.407393 16 1 0 2.975205 1.293545 0.151817 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9016238 1.3639616 1.3467552 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 213.0965882926 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.609547264 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71178 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38037 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02331 0.03338 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16313 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24095 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37756 0.38181 0.48663 0.50987 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54913 0.58116 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68470 0.69642 0.70102 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79558 0.84320 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88793 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97901 1.00198 1.11373 Alpha virt. eigenvalues -- 1.18444 1.19747 1.31241 1.32493 1.34810 Alpha virt. eigenvalues -- 1.37440 1.47138 1.49152 1.60027 1.61914 Alpha virt. eigenvalues -- 1.68264 1.71871 1.75974 1.84554 1.91065 Alpha virt. eigenvalues -- 1.92667 1.95280 2.00603 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14555 2.21390 2.25221 2.26402 Alpha virt. eigenvalues -- 2.37027 2.38052 2.43404 2.47894 2.51588 Alpha virt. eigenvalues -- 2.61160 2.64071 2.79172 2.80636 2.87306 Alpha virt. eigenvalues -- 2.94867 4.11923 4.14382 4.19007 4.33373 Alpha virt. eigenvalues -- 4.40025 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993736 0.696103 0.370522 0.366703 -0.049092 -0.032590 2 C 0.696103 4.758339 -0.035496 -0.024943 0.368942 0.389222 3 H 0.370522 -0.035496 0.575951 -0.045748 0.006651 -0.013609 4 H 0.366703 -0.024943 -0.045748 0.570547 -0.008986 0.005339 5 H -0.049092 0.368942 0.006651 -0.008986 0.610567 -0.057371 6 C -0.032590 0.389222 -0.013609 0.005339 -0.057371 5.051658 7 H 0.001500 -0.031306 0.000174 -0.000224 -0.002388 0.364671 8 H -0.007223 -0.037331 0.007238 0.000047 0.005549 0.369323 9 C -0.002446 -0.043196 0.000234 -0.000112 -0.001884 0.355112 10 H 0.002037 0.000362 0.000101 -0.000066 -0.000183 -0.043132 11 H 0.000078 -0.002154 0.000025 0.000005 0.003948 -0.038300 12 C -0.000024 0.004245 -0.000013 0.000002 0.000007 -0.043170 13 C -0.000002 -0.000025 0.000000 0.000000 0.000001 -0.002427 14 H 0.000001 0.000008 0.000000 0.000000 0.000006 -0.001892 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C 0.001500 -0.007223 -0.002446 0.002037 0.000078 -0.000024 2 C -0.031306 -0.037331 -0.043196 0.000362 -0.002154 0.004245 3 H 0.000174 0.007238 0.000234 0.000101 0.000025 -0.000013 4 H -0.000224 0.000047 -0.000112 -0.000066 0.000005 0.000002 5 H -0.002388 0.005549 -0.001884 -0.000183 0.003948 0.000007 6 C 0.364671 0.369323 0.355112 -0.043132 -0.038300 -0.043170 7 H 0.592127 -0.035785 -0.043126 0.006383 -0.004713 0.000368 8 H -0.035785 0.594854 -0.038295 -0.004713 0.005536 -0.002164 9 C -0.043126 -0.038295 5.051655 0.364675 0.369315 0.389216 10 H 0.006383 -0.004713 0.364675 0.592113 -0.035777 -0.031326 11 H -0.004713 0.005536 0.369315 -0.035777 0.594859 -0.037335 12 C 0.000368 -0.002164 0.389216 -0.031326 -0.037335 4.758297 13 C 0.002027 0.000078 -0.032576 0.001484 -0.007220 0.696097 14 H -0.000183 0.003955 -0.057392 -0.002374 0.005550 0.368937 15 H -0.000066 0.000005 0.005340 -0.000224 0.000047 -0.024939 16 H 0.000100 0.000025 -0.013612 0.000174 0.007240 -0.035487 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000025 0.000008 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002427 -0.001892 -0.000113 0.000233 7 H 0.002027 -0.000183 -0.000066 0.000100 8 H 0.000078 0.003955 0.000005 0.000025 9 C -0.032576 -0.057392 0.005340 -0.013612 10 H 0.001484 -0.002374 -0.000224 0.000174 11 H -0.007220 0.005550 0.000047 0.007240 12 C 0.696097 0.368937 -0.024939 -0.035487 13 C 4.993775 -0.049094 0.366697 0.370518 14 H -0.049094 0.610598 -0.008986 0.006651 15 H 0.366697 -0.008986 0.570555 -0.045749 16 H 0.370518 0.006651 -0.045749 0.575947 Mulliken charges: 1 1 C -0.339301 2 C -0.042757 3 H 0.133969 4 H 0.137435 5 H 0.124234 6 C -0.302955 7 H 0.150442 8 H 0.138902 9 C -0.302906 10 H 0.150468 11 H 0.138895 12 C -0.042711 13 C -0.339334 14 H 0.124217 15 H 0.137430 16 H 0.133971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067897 2 C 0.081477 6 C -0.013610 9 C -0.013543 12 C 0.081506 13 C -0.067933 Electronic spatial extent (au): = 908.1352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4342 YY= -35.6264 ZZ= -40.3329 XY= -0.1190 XZ= 1.2073 YZ= 0.2593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3030 YY= 2.5047 ZZ= -2.2017 XY= -0.1190 XZ= 1.2073 YZ= 0.2593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0061 YYY= 0.0004 ZZZ= 0.0032 XYY= -0.0005 XXY= 0.0059 XXZ= -0.0078 XZZ= -0.0041 YZZ= 0.0003 YYZ= 0.0010 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8760 YYYY= -98.7763 ZZZZ= -86.3584 XXXY= -6.2845 XXXZ= 27.8288 YYYX= 0.9401 YYYZ= 0.2251 ZZZX= -0.0985 ZZZY= 1.1448 XXYY= -182.6221 XXZZ= -209.6441 YYZZ= -33.1661 XXYZ= -1.1772 YYXZ= 0.2572 ZZXY= -0.1620 N-N= 2.130965882926D+02 E-N=-9.683936793352D+02 KE= 2.325011760506D+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 0.010356201 0.004740780 -0.002939082 2 6 -0.019004956 0.001576650 0.007201475 3 1 0.000122764 0.010011710 0.000014002 4 1 0.008665681 -0.004420369 -0.002541746 5 1 0.000418643 -0.010241368 -0.000321181 6 6 0.003587862 -0.008506029 -0.012543245 7 1 -0.002841757 -0.002121444 0.007757433 8 1 0.000985067 0.008108167 0.001378237 9 6 -0.003584318 0.008499044 0.012538669 10 1 0.002847389 0.002123238 -0.007757458 11 1 -0.000987311 -0.008106345 -0.001384534 12 6 0.019005536 -0.001569363 -0.007165015 13 6 -0.010358663 -0.004739151 0.002936728 14 1 -0.000416978 0.010238709 0.000324711 15 1 -0.008667174 0.004419315 0.002536680 16 1 -0.000127987 -0.010013543 -0.000035676 ------------------------------------------------------------------- Cartesian Forces: Max 0.019005536 RMS 0.007199407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022395597 RMS 0.005333373 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 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09091 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27405 0.31462 0.31465 Eigenvalues --- 0.35332 0.35333 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-4.26732428D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358183 RMS(Int)= 0.00008707 Iteration 2 RMS(Cart)= 0.00008967 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R2 2.03080 0.01001 0.00000 0.02700 0.02700 2.05781 R3 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R4 2.03511 0.01025 0.00000 0.02786 0.02786 2.06296 R5 2.85140 -0.00053 0.00000 -0.00166 -0.00166 2.84974 R6 2.05138 0.00849 0.00000 0.02374 0.02374 2.07513 R7 2.04991 0.00824 0.00000 0.02299 0.02299 2.07289 R8 2.93458 0.00005 0.00000 0.00018 0.00018 2.93476 R9 2.05139 0.00849 0.00000 0.02375 0.02375 2.07514 R10 2.04991 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.85135 -0.00052 0.00000 -0.00163 -0.00163 2.84972 R12 2.48716 0.02240 0.00000 0.03536 0.03536 2.52252 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 A1 2.12622 -0.00025 0.00000 -0.00151 -0.00151 2.12472 A2 2.12698 0.00035 0.00000 0.00215 0.00215 2.12913 A3 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 A4 2.08878 -0.00109 0.00000 -0.00535 -0.00535 2.08343 A5 2.17829 0.00157 0.00000 0.00701 0.00701 2.18530 A6 2.01597 -0.00049 0.00000 -0.00170 -0.00171 2.01427 A7 1.91949 -0.00056 0.00000 -0.00063 -0.00064 1.91886 A8 1.91933 -0.00120 0.00000 -0.00430 -0.00436 1.91497 A9 1.94327 0.00306 0.00000 0.01639 0.01636 1.95963 A10 1.88000 -0.00006 0.00000 -0.00959 -0.00960 1.87040 A11 1.89093 -0.00107 0.00000 -0.00497 -0.00499 1.88595 A12 1.90950 -0.00026 0.00000 0.00225 0.00223 1.91172 A13 1.89089 -0.00107 0.00000 -0.00496 -0.00498 1.88592 A14 1.90950 -0.00025 0.00000 0.00227 0.00224 1.91174 A15 1.94337 0.00305 0.00000 0.01633 0.01630 1.95967 A16 1.87998 -0.00007 0.00000 -0.00959 -0.00961 1.87037 A17 1.91944 -0.00056 0.00000 -0.00058 -0.00058 1.91886 A18 1.91933 -0.00120 0.00000 -0.00431 -0.00438 1.91495 A19 2.17833 0.00157 0.00000 0.00700 0.00700 2.18533 A20 2.01596 -0.00049 0.00000 -0.00171 -0.00171 2.01425 A21 2.08876 -0.00108 0.00000 -0.00534 -0.00534 2.08342 A22 2.12697 0.00035 0.00000 0.00216 0.00216 2.12912 A23 2.12624 -0.00025 0.00000 -0.00152 -0.00152 2.12472 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -3.14119 0.00003 0.00000 -0.00003 -0.00003 -3.14122 D2 0.01928 0.00009 0.00000 0.00323 0.00323 0.02251 D3 -0.00308 0.00003 0.00000 0.00004 0.00004 -0.00304 D4 -3.12580 0.00009 0.00000 0.00330 0.00330 -3.12250 D5 -2.18711 0.00055 0.00000 0.01559 0.01560 -2.17151 D6 -0.11952 -0.00060 0.00000 0.00083 0.00084 -0.11869 D7 1.99990 0.00029 0.00000 0.01164 0.01163 2.01152 D8 0.97266 0.00062 0.00000 0.01878 0.01878 0.99144 D9 3.04024 -0.00053 0.00000 0.00401 0.00402 3.04427 D10 -1.12352 0.00036 0.00000 0.01483 0.01481 -1.10871 D11 -1.02865 0.00050 0.00000 0.00614 0.00611 -1.02253 D12 1.01638 -0.00032 0.00000 -0.00689 -0.00692 1.00946 D13 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D14 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D15 -1.09659 -0.00082 0.00000 -0.01305 -0.01306 -1.10965 D16 1.02863 -0.00050 0.00000 -0.00622 -0.00619 1.02243 D17 1.09649 0.00083 0.00000 0.01301 0.01303 1.10952 D18 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D19 -1.01645 0.00032 0.00000 0.00682 0.00685 -1.00959 D20 -2.00191 -0.00029 0.00000 -0.01129 -0.01127 -2.01319 D21 1.12148 -0.00036 0.00000 -0.01428 -0.01427 1.10722 D22 2.18511 -0.00055 0.00000 -0.01526 -0.01526 2.16985 D23 -0.97467 -0.00062 0.00000 -0.01825 -0.01825 -0.99292 D24 0.11758 0.00060 0.00000 -0.00050 -0.00051 0.11707 D25 -3.04221 0.00054 0.00000 -0.00349 -0.00350 -3.04571 D26 3.12583 -0.00009 0.00000 -0.00309 -0.00309 3.12274 D27 -0.01902 -0.00009 0.00000 -0.00328 -0.00328 -0.02230 D28 0.00313 -0.00003 0.00000 -0.00003 -0.00003 0.00311 D29 3.14147 -0.00003 0.00000 -0.00022 -0.00022 3.14125 Item Value Threshold Converged? Maximum Force 0.022396 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078376 0.001800 NO RMS Displacement 0.023547 0.001200 NO Predicted change in Energy=-2.160626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986418 0.224079 -0.146005 2 6 0 1.879445 -0.452536 0.168096 3 1 0 3.010724 1.312746 -0.149536 4 1 0 3.914075 -0.279052 -0.409304 5 1 0 1.898511 -1.544009 0.159595 6 6 0 0.551315 0.168691 0.520600 7 1 0 0.216381 -0.194638 1.501240 8 1 0 0.661037 1.257307 0.598879 9 6 0 -0.551120 -0.168604 -0.519931 10 1 0 -0.216176 0.194780 -1.500556 11 1 0 -0.660797 -1.257220 -0.598287 12 6 0 -1.879290 0.452528 -0.167449 13 6 0 -2.986728 -0.224156 0.144859 14 1 0 -1.898028 1.543997 -0.157502 15 1 0 -3.914451 0.278925 0.408027 16 1 0 -3.011380 -1.312817 0.146941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334862 0.000000 3 H 1.088944 2.120591 0.000000 4 H 1.087665 2.122076 1.848606 0.000000 5 H 2.098349 1.091672 3.081173 2.446683 0.000000 6 C 2.525303 1.508015 2.794036 3.517577 2.208756 7 H 3.249900 2.146990 3.578495 4.162961 2.539759 8 H 2.651378 2.143281 2.466623 3.736186 3.093814 9 C 3.578854 2.541976 3.875348 4.467930 2.890361 10 H 3.477395 2.755911 3.672599 4.298176 3.201779 11 H 3.962446 2.772668 4.504017 4.682091 2.684528 12 C 4.871115 3.880698 4.965131 5.844380 4.285428 13 C 5.996999 4.871585 6.198239 6.923236 5.060414 14 H 5.059657 4.285027 4.914202 6.096511 4.904084 15 H 6.923290 5.844812 7.024081 7.890829 6.097157 16 H 6.198503 4.965954 6.576262 7.024243 4.915347 6 7 8 9 10 6 C 0.000000 7 H 1.098109 0.000000 8 H 1.096929 1.766386 0.000000 9 C 1.553009 2.162145 2.180432 0.000000 10 H 2.162127 3.057700 2.511194 1.098116 0.000000 11 H 2.180446 2.511281 3.082742 1.096929 1.766375 12 C 2.542010 2.755936 2.772758 1.508007 2.146988 13 C 3.579562 3.478584 3.963213 2.525316 3.249439 14 H 2.889736 3.200782 2.683862 2.208737 2.540237 15 H 4.468544 4.299203 4.682814 3.517582 4.162572 16 H 3.876504 3.674627 4.505156 2.794069 3.577745 11 12 13 14 15 11 H 0.000000 12 C 2.143265 0.000000 13 C 2.651310 1.334862 0.000000 14 H 3.093840 1.091675 2.098346 0.000000 15 H 3.736130 2.122072 1.087665 2.446670 0.000000 16 H 2.466515 2.120593 1.088942 3.081173 1.848606 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 -2.986872 -0.217722 -0.146287 2 6 0 -1.878527 0.455559 0.170135 3 1 0 -3.013297 -1.306318 -0.153890 4 1 0 -3.913596 0.288196 -0.407524 5 1 0 -1.895471 1.547091 0.165724 6 6 0 -0.551544 -0.169565 0.520058 7 1 0 -0.215724 0.189437 1.501988 8 1 0 -0.663370 -1.258252 0.594282 9 6 0 0.551355 0.169478 -0.519412 10 1 0 0.215526 -0.189579 -1.501327 11 1 0 0.663135 1.258164 -0.593712 12 6 0 1.878378 -0.455551 -0.169510 13 6 0 2.987188 0.217803 0.145119 14 1 0 1.894994 -1.547085 -0.163654 15 1 0 3.913978 -0.288062 0.406226 16 1 0 3.013958 1.306399 0.151273 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8610222 1.3409103 1.3228121 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 211.4203380184 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001788 0.000004 0.000658 Ang= -0.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611612003 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 -0.000547685 -0.000959208 0.000247776 2 6 -0.000948586 0.001784998 0.000349665 3 1 -0.000347997 -0.000287493 0.000044863 4 1 -0.000529931 -0.000032205 0.000321950 5 1 0.000666404 0.000003583 -0.000376624 6 6 0.001030765 -0.001720653 -0.002972607 7 1 0.000045183 0.000279007 0.000769191 8 1 -0.000185554 0.000443098 0.000373960 9 6 -0.001028903 0.001714480 0.002975455 10 1 -0.000045015 -0.000276031 -0.000766645 11 1 0.000184753 -0.000442841 -0.000377532 12 6 0.000944771 -0.001781351 -0.000353938 13 6 0.000550334 0.000959472 -0.000243727 14 1 -0.000668015 -0.000004218 0.000371251 15 1 0.000531212 0.000032264 -0.000318884 16 1 0.000348264 0.000287098 -0.000044153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975455 RMS 0.000925421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974873 RMS 0.000581509 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= 1.12D-01 DXNew= 5.0454D-01 3.3649D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22006 0.27308 0.30863 0.31463 Eigenvalues --- 0.34862 0.35332 0.35392 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36806 0.37729 Eigenvalues --- 0.62901 0.67105 RFO step: Lambda=-9.84717607D-05 EMin= 2.30000004D-03 Quartic linear search produced a step of -0.01819. Iteration 1 RMS(Cart)= 0.00881755 RMS(Int)= 0.00003387 Iteration 2 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52017 R2 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R3 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R7 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.93476 -0.00153 0.00000 -0.00548 -0.00548 2.92928 R9 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00579 2.84393 R12 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R13 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00049 0.00025 -0.00025 2.05756 A1 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A2 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18530 -0.00001 -0.00013 0.00025 0.00012 2.18542 A6 2.01427 0.00077 0.00003 0.00467 0.00470 2.01897 A7 1.91886 -0.00021 0.00001 -0.00113 -0.00112 1.91774 A8 1.91497 0.00003 0.00008 0.00118 0.00125 1.91622 A9 1.95963 0.00036 -0.00030 0.00340 0.00310 1.96272 A10 1.87040 -0.00024 0.00017 -0.00542 -0.00524 1.86516 A11 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A12 1.91172 -0.00009 -0.00004 0.00036 0.00032 1.91204 A13 1.88592 0.00013 0.00009 0.00119 0.00128 1.88720 A14 1.91174 -0.00009 -0.00004 0.00037 0.00032 1.91206 A15 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A16 1.87037 -0.00024 0.00017 -0.00541 -0.00524 1.86514 A17 1.91886 -0.00021 0.00001 -0.00113 -0.00113 1.91773 A18 1.91495 0.00003 0.00008 0.00118 0.00126 1.91621 A19 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A20 2.01425 0.00077 0.00003 0.00467 0.00470 2.01895 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14122 -0.00001 0.00000 0.00037 0.00036 -3.14086 D2 0.02251 -0.00008 -0.00006 -0.00305 -0.00311 0.01940 D3 -0.00304 -0.00010 0.00000 -0.00249 -0.00250 -0.00554 D4 -3.12250 -0.00017 -0.00006 -0.00592 -0.00597 -3.12847 D5 -2.17151 0.00035 -0.00028 0.02077 0.02049 -2.15102 D6 -0.11869 -0.00005 -0.00002 0.01421 0.01419 -0.10449 D7 2.01152 0.00010 -0.00021 0.01781 0.01760 2.02913 D8 0.99144 0.00030 -0.00034 0.01758 0.01723 1.00867 D9 3.04427 -0.00011 -0.00007 0.01101 0.01093 3.05520 D10 -1.10871 0.00005 -0.00027 0.01461 0.01434 -1.09437 D11 -1.02253 0.00005 -0.00011 0.00153 0.00142 -1.02111 D12 1.00946 -0.00022 0.00013 -0.00405 -0.00392 1.00554 D13 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D14 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D15 -1.10965 -0.00027 0.00024 -0.00559 -0.00535 -1.11500 D16 1.02243 -0.00005 0.00011 -0.00153 -0.00142 1.02101 D17 1.10952 0.00027 -0.00024 0.00559 0.00535 1.11487 D18 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D19 -1.00959 0.00022 -0.00012 0.00406 0.00394 -1.00566 D20 -2.01319 -0.00010 0.00021 -0.01724 -0.01704 -2.03023 D21 1.10722 -0.00004 0.00026 -0.01412 -0.01386 1.09336 D22 2.16985 -0.00035 0.00028 -0.02020 -0.01993 2.14993 D23 -0.99292 -0.00030 0.00033 -0.01708 -0.01674 -1.00967 D24 0.11707 0.00006 0.00001 -0.01364 -0.01363 0.10344 D25 -3.04571 0.00011 0.00006 -0.01052 -0.01045 -3.05616 D26 3.12274 0.00017 0.00006 0.00581 0.00586 3.12860 D27 -0.02230 0.00008 0.00006 0.00301 0.00307 -0.01924 D28 0.00311 0.00010 0.00000 0.00246 0.00247 0.00557 D29 3.14125 0.00001 0.00000 -0.00033 -0.00033 3.14092 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025989 0.001800 NO RMS Displacement 0.008819 0.001200 NO Predicted change in Energy=-5.080786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987556 0.223982 -0.143152 2 6 0 1.878236 -0.450572 0.161665 3 1 0 3.013336 1.312484 -0.139780 4 1 0 3.914754 -0.281188 -0.402328 5 1 0 1.899291 -1.542241 0.145842 6 6 0 0.553925 0.171078 0.514688 7 1 0 0.225492 -0.184249 1.501679 8 1 0 0.662821 1.260992 0.588575 9 6 0 -0.553801 -0.171015 -0.514268 10 1 0 -0.225370 0.184369 -1.501244 11 1 0 -0.662663 -1.260927 -0.588231 12 6 0 -1.878143 0.450562 -0.161252 13 6 0 -2.987762 -0.224038 0.142372 14 1 0 -1.898984 1.542223 -0.144448 15 1 0 -3.914995 0.281094 0.401493 16 1 0 -3.013754 -1.312531 0.138057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333614 0.000000 3 H 1.088813 2.118417 0.000000 4 H 1.087228 2.119949 1.849669 0.000000 5 H 2.094608 1.091987 3.077683 2.439844 0.000000 6 C 2.521530 1.504950 2.789237 3.512924 2.209416 7 H 3.240543 2.144325 3.564642 4.152745 2.546377 8 H 2.648624 2.142180 2.461316 3.732998 3.095639 9 C 3.582591 2.539654 3.881428 4.471315 2.886809 10 H 3.488392 2.755644 3.689912 4.308711 3.195037 11 H 3.965747 2.770413 4.509604 4.684783 2.679852 12 C 4.871006 3.876429 4.966885 5.843906 4.281890 13 C 5.998889 4.871306 6.201104 6.924210 5.061714 14 H 5.061229 4.281627 4.917692 6.098432 4.901538 15 H 6.924241 5.844175 7.025562 7.890961 6.098838 16 H 6.201263 4.967403 6.579796 7.025660 4.918418 6 7 8 9 10 6 C 0.000000 7 H 1.099216 0.000000 8 H 1.097829 1.764578 0.000000 9 C 1.550108 2.161368 2.178778 0.000000 10 H 2.161356 3.058872 2.513034 1.099221 0.000000 11 H 2.178797 2.513121 3.082507 1.097829 1.764568 12 C 2.539678 2.755650 2.770476 1.504945 2.144317 13 C 3.583054 3.489169 3.966253 2.521537 3.240228 14 H 2.886392 3.194344 2.679414 2.209404 2.546693 15 H 4.471707 4.309361 4.685253 3.512925 4.152481 16 H 3.882175 3.691233 4.510342 2.789256 3.564141 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 C 2.648585 1.333613 0.000000 14 H 3.095655 1.091989 2.094607 0.000000 15 H 3.732968 2.119945 1.087228 2.439835 0.000000 16 H 2.461256 2.118418 1.088812 3.077684 1.849670 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 -2.988093 -0.213368 -0.148073 2 6 0 -1.877157 0.450681 0.173467 3 1 0 -3.016399 -1.301544 -0.172259 4 1 0 -3.914162 0.300348 -0.394155 5 1 0 -1.895681 1.542447 0.185297 6 6 0 -0.554230 -0.182774 0.510323 7 1 0 -0.224798 0.146685 1.505917 8 1 0 -0.665641 -1.273953 0.556613 9 6 0 0.554106 0.182700 -0.509901 10 1 0 0.224676 -0.146816 -1.505483 11 1 0 0.665483 1.273881 -0.556268 12 6 0 1.877064 -0.450681 -0.173050 13 6 0 2.988298 0.213443 0.147297 14 1 0 1.895375 -1.542462 -0.183900 15 1 0 3.914403 -0.300234 0.393325 16 1 0 3.016815 1.301634 0.170540 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0015378 1.3411587 1.3223072 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 211.5722348004 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010605 0.000186 0.000113 Ang= -1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611681082 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.000276686 -0.000057273 0.000124107 2 6 -0.000282747 0.000293934 0.000189532 3 1 -0.000071528 -0.000190514 -0.000047854 4 1 -0.000231763 0.000049642 0.000103412 5 1 0.000114655 0.000135672 -0.000182165 6 6 0.000108452 -0.000549311 -0.000961867 7 1 0.000046189 0.000188841 0.000191428 8 1 -0.000016493 -0.000017576 0.000093541 9 6 -0.000107914 0.000545769 0.000962082 10 1 -0.000045552 -0.000187335 -0.000189614 11 1 0.000016295 0.000017844 -0.000094943 12 6 0.000282093 -0.000290914 -0.000190208 13 6 -0.000275274 0.000057081 -0.000119117 14 1 -0.000116127 -0.000136401 0.000177787 15 1 0.000231898 -0.000049790 -0.000102615 16 1 0.000071131 0.000190330 0.000046494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962082 RMS 0.000273124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411467 RMS 0.000141425 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= -6.91D-05 DEPred=-5.08D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6590D-01 1.7804D-01 Trust test= 1.36D+00 RLast= 5.93D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04061 0.04987 0.05406 0.09169 0.09291 Eigenvalues --- 0.12813 0.12884 0.15551 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21285 0.21948 Eigenvalues --- 0.22000 0.22036 0.27146 0.31463 0.31927 Eigenvalues --- 0.35071 0.35332 0.35425 0.35487 0.36367 Eigenvalues --- 0.36431 0.36648 0.36713 0.36806 0.37333 Eigenvalues --- 0.62901 0.68182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73775714D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50859 -0.50859 Iteration 1 RMS(Cart)= 0.01160910 RMS(Int)= 0.00004789 Iteration 2 RMS(Cart)= 0.00006753 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 -0.00016 -0.00120 0.00085 -0.00034 2.51982 R2 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00012 2.06343 R5 2.84394 -0.00031 -0.00295 0.00055 -0.00240 2.84155 R6 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R7 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07507 R8 2.92928 -0.00041 -0.00279 -0.00035 -0.00314 2.92614 R9 2.07723 0.00010 0.00106 -0.00005 0.00102 2.07824 R10 2.07460 -0.00001 0.00087 -0.00039 0.00047 2.07507 R11 2.84393 -0.00030 -0.00294 0.00055 -0.00239 2.84154 R12 2.52016 -0.00016 -0.00120 0.00086 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.12310 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A2 2.12804 -0.00006 -0.00056 -0.00019 -0.00075 2.12729 A3 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 A4 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A5 2.18542 0.00015 0.00006 0.00106 0.00112 2.18654 A6 2.01897 0.00009 0.00239 -0.00059 0.00180 2.02077 A7 1.91774 -0.00010 -0.00057 -0.00009 -0.00066 1.91708 A8 1.91622 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A9 1.96272 0.00034 0.00157 0.00219 0.00376 1.96648 A10 1.86516 -0.00006 -0.00267 -0.00138 -0.00405 1.86111 A11 1.88722 -0.00004 0.00065 -0.00019 0.00046 1.88768 A12 1.91204 -0.00003 0.00016 0.00043 0.00058 1.91262 A13 1.88720 -0.00004 0.00065 -0.00018 0.00047 1.88767 A14 1.91206 -0.00003 0.00016 0.00041 0.00057 1.91264 A15 1.96275 0.00033 0.00157 0.00218 0.00374 1.96649 A16 1.86514 -0.00006 -0.00266 -0.00138 -0.00404 1.86110 A17 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707 A18 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A19 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A20 2.01895 0.00009 0.00239 -0.00058 0.00181 2.02076 A21 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 -3.14086 -0.00005 0.00019 -0.00204 -0.00186 3.14047 D2 0.01940 -0.00007 -0.00158 -0.00228 -0.00386 0.01554 D3 -0.00554 -0.00002 -0.00127 0.00033 -0.00094 -0.00649 D4 -3.12847 -0.00004 -0.00304 0.00009 -0.00295 -3.13141 D5 -2.15102 0.00019 0.01042 0.01431 0.02474 -2.12628 D6 -0.10449 -0.00002 0.00722 0.01191 0.01914 -0.08535 D7 2.02913 0.00009 0.00895 0.01316 0.02212 2.05124 D8 1.00867 0.00018 0.00876 0.01408 0.02284 1.03151 D9 3.05520 -0.00003 0.00556 0.01168 0.01724 3.07244 D10 -1.09437 0.00008 0.00729 0.01292 0.02021 -1.07415 D11 -1.02111 0.00006 0.00072 0.00120 0.00193 -1.01918 D12 1.00554 -0.00005 -0.00199 -0.00032 -0.00231 1.00322 D13 3.14155 0.00000 0.00000 0.00003 0.00004 3.14158 D14 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D15 -1.11500 -0.00011 -0.00272 -0.00148 -0.00420 -1.11920 D16 1.02101 -0.00006 -0.00072 -0.00113 -0.00185 1.01916 D17 1.11487 0.00011 0.00272 0.00156 0.00429 1.11916 D18 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D19 -1.00566 0.00005 0.00200 0.00039 0.00240 -1.00326 D20 -2.03023 -0.00009 -0.00867 -0.01278 -0.02146 -2.05169 D21 1.09336 -0.00007 -0.00705 -0.01255 -0.01960 1.07376 D22 2.14993 -0.00019 -0.01013 -0.01395 -0.02408 2.12584 D23 -1.00967 -0.00017 -0.00851 -0.01371 -0.02222 -1.03189 D24 0.10344 0.00002 -0.00693 -0.01156 -0.01850 0.08494 D25 -3.05616 0.00004 -0.00531 -0.01133 -0.01664 -3.07280 D26 3.12860 0.00004 0.00298 -0.00009 0.00288 3.13148 D27 -0.01924 0.00006 0.00156 0.00221 0.00377 -0.01547 D28 0.00557 0.00002 0.00125 -0.00033 0.00093 0.00650 D29 3.14092 0.00005 -0.00017 0.00197 0.00181 -3.14045 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.032589 0.001800 NO RMS Displacement 0.011601 0.001200 NO Predicted change in Energy=-1.687477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993502 0.224586 -0.138481 2 6 0 1.879828 -0.447635 0.154588 3 1 0 3.023011 1.312662 -0.127084 4 1 0 3.919363 -0.282897 -0.396087 5 1 0 1.899298 -1.539072 0.128597 6 6 0 0.557424 0.174650 0.508236 7 1 0 0.236056 -0.170884 1.501610 8 1 0 0.666265 1.265290 0.574825 9 6 0 -0.557379 -0.174636 -0.508085 10 1 0 -0.236008 0.170917 -1.501454 11 1 0 -0.666214 -1.265275 -0.574706 12 6 0 -1.879793 0.447630 -0.154445 13 6 0 -2.993590 -0.224595 0.138145 14 1 0 -1.899175 1.539062 -0.128081 15 1 0 -3.919465 0.282882 0.395709 16 1 0 -3.023188 -1.312664 0.126381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 H 1.088536 2.117747 0.000000 4 H 1.086792 2.118982 1.849761 0.000000 5 H 2.092631 1.091920 3.075791 2.435966 0.000000 6 C 2.520955 1.503681 2.788875 3.511379 2.209433 7 H 3.232616 2.143139 3.552558 4.144943 2.554110 8 H 2.647244 2.140898 2.459506 3.731246 3.095793 9 C 3.592317 2.540401 3.895691 4.479451 2.881373 10 H 3.505754 2.757144 3.716676 4.323759 3.184440 11 H 3.975362 2.771774 4.522887 4.693025 2.674220 12 C 4.878423 3.877080 4.978606 5.849980 4.278858 13 C 6.010288 4.878547 6.215545 6.933810 5.066389 14 H 5.066187 4.278753 4.927391 6.103011 4.895834 15 H 6.933821 5.850094 7.037879 7.899005 6.103186 16 H 6.215614 4.978819 6.596447 7.037926 4.927691 6 7 8 9 10 6 C 0.000000 7 H 1.099756 0.000000 8 H 1.098078 1.762557 0.000000 9 C 1.548449 2.160654 2.177931 0.000000 10 H 2.160649 3.059096 2.514494 1.099758 0.000000 11 H 2.177943 2.514532 3.082317 1.098079 1.762551 12 C 2.540412 2.757154 2.771789 1.503681 2.143136 13 C 3.592501 3.506072 3.975549 2.520959 3.232487 14 H 2.881215 3.184183 2.674044 2.209429 2.554231 15 H 4.479611 4.324035 4.693201 3.511380 4.144831 16 H 3.895985 3.717202 4.523164 2.788883 3.552356 11 12 13 14 15 11 H 0.000000 12 C 2.140896 0.000000 13 C 2.647234 1.333431 0.000000 14 H 3.095798 1.091922 2.092631 0.000000 15 H 3.731238 2.118980 1.086792 2.435963 0.000000 16 H 2.459491 2.117747 1.088535 3.075792 1.849761 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 -2.994190 -0.207762 -0.149472 2 6 0 -1.878419 0.445022 0.177589 3 1 0 -3.027125 -1.294890 -0.193938 4 1 0 -3.918436 0.315186 -0.380582 5 1 0 -1.894452 1.536410 0.207659 6 6 0 -0.557997 -0.198754 0.498677 7 1 0 -0.235590 0.094321 1.508441 8 1 0 -0.670274 -1.291026 0.509206 9 6 0 0.557947 0.198731 -0.498503 10 1 0 0.235537 -0.094362 -1.508263 11 1 0 0.670219 1.291005 -0.509065 12 6 0 1.878380 -0.445025 -0.177423 13 6 0 2.994274 0.207787 0.149160 14 1 0 1.894325 -1.536426 -0.207120 15 1 0 3.918535 -0.315152 0.380229 16 1 0 3.027297 1.294928 0.193260 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1683583 1.3376308 1.3179396 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 211.5521504802 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012846 0.000205 0.000243 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611703476 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000035546 0.000157860 0.000072540 2 6 0.000199249 -0.000255100 -0.000145418 3 1 0.000049827 -0.000000882 -0.000031579 4 1 0.000039571 -0.000000284 0.000022840 5 1 -0.000117089 0.000031075 -0.000014046 6 6 -0.000340673 0.000227413 0.000261951 7 1 0.000067162 0.000007489 -0.000051049 8 1 0.000024216 -0.000067715 -0.000083290 9 6 0.000340378 -0.000228588 -0.000262111 10 1 -0.000067046 -0.000006785 0.000052043 11 1 -0.000024084 0.000067789 0.000083289 12 6 -0.000198922 0.000256173 0.000143992 13 6 -0.000035218 -0.000158042 -0.000070755 14 1 0.000116547 -0.000031422 0.000012761 15 1 -0.000039476 0.000000201 -0.000022175 16 1 -0.000049989 0.000000816 0.000031008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340673 RMS 0.000134401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238748 RMS 0.000066211 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-05 DEPred=-1.69D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.6590D-01 2.2168D-01 Trust test= 1.33D+00 RLast= 7.39D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09184 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16907 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27178 0.31463 0.33742 Eigenvalues --- 0.35304 0.35332 0.35425 0.35878 0.36367 Eigenvalues --- 0.36539 0.36648 0.36764 0.36806 0.37487 Eigenvalues --- 0.62901 0.69695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.51981990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37469 -0.50269 0.12800 Iteration 1 RMS(Cart)= 0.00636612 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92614 0.00000 -0.00047 -0.00037 -0.00084 2.92530 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84154 0.00024 -0.00015 0.00037 0.00022 2.84176 R12 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06340 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A3 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A4 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A5 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02077 -0.00011 0.00007 -0.00035 -0.00028 2.02048 A7 1.91708 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A8 1.91572 -0.00001 -0.00035 0.00008 -0.00027 1.91546 A9 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96671 A10 1.86111 0.00002 -0.00085 0.00067 -0.00018 1.86093 A11 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811 A12 1.91262 0.00002 0.00018 0.00015 0.00033 1.91295 A13 1.88767 0.00003 0.00001 0.00042 0.00044 1.88810 A14 1.91264 0.00002 0.00017 0.00014 0.00032 1.91295 A15 1.96649 -0.00004 0.00101 -0.00078 0.00022 1.96672 A16 1.86110 0.00002 -0.00084 0.00068 -0.00017 1.86093 A17 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A18 1.91572 -0.00001 -0.00034 0.00008 -0.00027 1.91546 A19 2.18655 0.00000 0.00040 -0.00030 0.00011 2.18666 A20 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A21 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 3.14047 0.00000 -0.00074 0.00089 0.00015 3.14062 D2 0.01554 -0.00003 -0.00105 -0.00117 -0.00222 0.01332 D3 -0.00649 -0.00001 -0.00003 -0.00034 -0.00038 -0.00687 D4 -3.13141 -0.00003 -0.00034 -0.00241 -0.00275 -3.13416 D5 -2.12628 0.00004 0.00665 0.00631 0.01295 -2.11333 D6 -0.08535 0.00006 0.00535 0.00690 0.01225 -0.07310 D7 2.05124 0.00005 0.00603 0.00661 0.01264 2.06389 D8 1.03151 0.00002 0.00635 0.00429 0.01065 1.04216 D9 3.07244 0.00003 0.00506 0.00489 0.00995 3.08238 D10 -1.07415 0.00003 0.00574 0.00460 0.01034 -1.06382 D11 -1.01918 -0.00003 0.00054 -0.00079 -0.00025 -1.01943 D12 1.00322 0.00003 -0.00036 0.00033 -0.00004 1.00319 D13 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14159 D14 3.14158 0.00000 0.00001 -0.00001 0.00001 3.14158 D15 -1.11920 0.00005 -0.00089 0.00111 0.00022 -1.11898 D16 1.01916 0.00003 -0.00051 0.00078 0.00027 1.01942 D17 1.11916 -0.00005 0.00092 -0.00112 -0.00020 1.11896 D18 3.14157 0.00000 0.00002 0.00000 0.00002 3.14158 D19 -1.00326 -0.00003 0.00039 -0.00034 0.00006 -1.00320 D20 -2.05169 -0.00005 -0.00586 -0.00645 -0.01231 -2.06400 D21 1.07376 -0.00003 -0.00557 -0.00448 -0.01005 1.06371 D22 2.12584 -0.00004 -0.00647 -0.00615 -0.01262 2.11322 D23 -1.03189 -0.00002 -0.00618 -0.00418 -0.01037 -1.04226 D24 0.08494 -0.00006 -0.00519 -0.00675 -0.01194 0.07300 D25 -3.07280 -0.00003 -0.00490 -0.00478 -0.00968 -3.08248 D26 3.13148 0.00003 0.00033 0.00235 0.00269 3.13417 D27 -0.01547 0.00003 0.00102 0.00114 0.00217 -0.01330 D28 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D29 -3.14045 0.00000 0.00072 -0.00087 -0.00015 -3.14060 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.017191 0.001800 NO RMS Displacement 0.006364 0.001200 NO Predicted change in Energy=-2.610849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996631 0.225077 -0.136285 2 6 0 1.880584 -0.446171 0.150242 3 1 0 3.028756 1.312992 -0.119905 4 1 0 3.922183 -0.283488 -0.392821 5 1 0 1.897682 -1.537506 0.119500 6 6 0 0.558911 0.177136 0.505299 7 1 0 0.241588 -0.164044 1.501518 8 1 0 0.667778 1.268057 0.566790 9 6 0 -0.558906 -0.177128 -0.505295 10 1 0 -0.241584 0.164060 -1.501512 11 1 0 -0.667770 -1.268049 -0.566798 12 6 0 -1.880583 0.446171 -0.150239 13 6 0 -2.996658 -0.225079 0.136168 14 1 0 -1.897659 1.537504 -0.119396 15 1 0 -3.922213 0.283483 0.392702 16 1 0 -3.028803 -1.312993 0.119700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.088513 2.118002 0.000000 4 H 1.086782 2.118846 1.849715 0.000000 5 H 2.092801 1.091902 3.076034 2.435906 0.000000 6 C 2.521192 1.503794 2.789478 3.511466 2.209332 7 H 3.228634 2.142861 3.546683 4.141204 2.557151 8 H 2.646824 2.140792 2.459225 3.730858 3.095790 9 C 3.597190 2.540319 3.903883 4.483762 2.876772 10 H 3.514769 2.757584 3.731488 4.332026 3.177965 11 H 3.980277 2.771956 4.530540 4.697584 2.669298 12 C 4.882243 3.877234 4.985370 5.853490 4.275865 13 C 6.016344 4.882272 6.223894 6.939280 5.067278 14 H 5.067230 4.275838 4.931528 6.104206 4.890539 15 H 6.939282 5.853515 7.045468 7.903989 6.104246 16 H 6.223909 4.985418 6.606605 7.045478 4.931598 6 7 8 9 10 6 C 0.000000 7 H 1.099795 0.000000 8 H 1.098063 1.762461 0.000000 9 C 1.548004 2.160615 2.177769 0.000000 10 H 2.160614 3.059296 2.514681 1.099796 0.000000 11 H 2.177773 2.514694 3.082295 1.098063 1.762459 12 C 2.540323 2.757585 2.771961 1.503794 2.142858 13 C 3.597236 3.514846 3.980324 2.521193 3.228600 14 H 2.876731 3.177893 2.669254 2.209331 2.557182 15 H 4.483799 4.332088 4.697628 3.511466 4.141176 16 H 3.903954 3.731616 4.530609 2.789480 3.546632 11 12 13 14 15 11 H 0.000000 12 C 2.140791 0.000000 13 C 2.646822 1.333503 0.000000 14 H 3.095791 1.091903 2.092801 0.000000 15 H 3.730856 2.118845 1.086782 2.435905 0.000000 16 H 2.459222 2.118002 1.088513 3.076034 1.849715 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 -2.997434 -0.204706 -0.150099 2 6 0 -1.878943 0.442330 0.179375 3 1 0 -3.033560 -1.291250 -0.204675 4 1 0 -3.921096 0.322898 -0.372763 5 1 0 -1.892026 1.533403 0.219851 6 6 0 -0.559590 -0.207649 0.492798 7 1 0 -0.241071 0.066689 1.509082 8 1 0 -0.672471 -1.299850 0.483055 9 6 0 0.559578 0.207640 -0.492755 10 1 0 0.241060 -0.066706 -1.509038 11 1 0 0.672456 1.299843 -0.483025 12 6 0 1.878935 -0.442331 -0.179334 13 6 0 2.997454 0.204716 0.150021 14 1 0 1.891996 -1.533408 -0.219709 15 1 0 3.921118 -0.322885 0.372684 16 1 0 3.033599 1.291263 0.204509 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2454160 1.3358265 1.3156302 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 211.5178130716 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006846 0.000083 0.000159 Ang= -0.78 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611708789 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 -0.000030292 0.000050520 0.000068641 2 6 0.000237630 -0.000136273 -0.000050476 3 1 0.000025690 0.000005641 -0.000022426 4 1 0.000044618 0.000006880 -0.000021963 5 1 -0.000085465 0.000017127 -0.000003424 6 6 -0.000192221 0.000193395 0.000234227 7 1 0.000033659 -0.000012920 -0.000056752 8 1 0.000015833 -0.000051728 -0.000061079 9 6 0.000191722 -0.000193542 -0.000234817 10 1 -0.000033399 0.000013000 0.000057015 11 1 -0.000015731 0.000051770 0.000061209 12 6 -0.000237121 0.000136425 0.000050783 13 6 0.000030348 -0.000050588 -0.000067533 14 1 0.000085207 -0.000017161 0.000002779 15 1 -0.000044683 -0.000006916 0.000021863 16 1 -0.000025795 -0.000005628 0.000021952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237630 RMS 0.000099454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205497 RMS 0.000048633 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= -5.31D-06 DEPred=-2.61D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.6590D-01 1.1927D-01 Trust test= 2.04D+00 RLast= 3.98D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05345 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12913 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16207 0.21779 0.21943 Eigenvalues --- 0.22000 0.22074 0.27513 0.31463 0.32624 Eigenvalues --- 0.35127 0.35332 0.35425 0.35461 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36806 0.37815 Eigenvalues --- 0.62901 0.68583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.53060089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50153 -0.45471 -0.16008 0.11327 Iteration 1 RMS(Cart)= 0.00314256 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R8 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.07504 -0.00006 -0.00019 0.00000 -0.00018 2.07486 R11 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00007 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A2 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A3 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A7 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A10 1.86093 0.00003 0.00032 0.00025 0.00056 1.86150 A11 1.88811 0.00000 0.00009 0.00008 0.00018 1.88828 A12 1.91295 0.00001 0.00016 -0.00003 0.00012 1.91307 A13 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.96672 -0.00001 -0.00006 -0.00011 -0.00017 1.96655 A16 1.86093 0.00003 0.00032 0.00025 0.00057 1.86150 A17 1.91651 -0.00001 -0.00018 -0.00024 -0.00042 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A19 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 3.14062 -0.00002 -0.00005 -0.00080 -0.00085 3.13977 D2 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D3 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D4 -3.13416 0.00002 -0.00084 0.00102 0.00018 -3.13398 D5 -2.11333 0.00000 0.00533 0.00037 0.00570 -2.10763 D6 -0.07310 0.00002 0.00543 0.00057 0.00600 -0.06710 D7 2.06389 0.00001 0.00538 0.00050 0.00589 2.06977 D8 1.04216 0.00001 0.00446 0.00130 0.00576 1.04791 D9 3.08238 0.00003 0.00456 0.00150 0.00606 3.08844 D10 -1.06382 0.00002 0.00451 0.00143 0.00594 -1.05787 D11 -1.01943 -0.00002 -0.00020 -0.00032 -0.00051 -1.01995 D12 1.00319 0.00002 0.00032 0.00000 0.00032 1.00351 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D15 -1.11898 0.00004 0.00052 0.00032 0.00084 -1.11813 D16 1.01942 0.00002 0.00021 0.00032 0.00053 1.01995 D17 1.11896 -0.00004 -0.00050 -0.00032 -0.00083 1.11813 D18 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D19 -1.00320 -0.00002 -0.00030 0.00000 -0.00031 -1.00351 D20 -2.06400 -0.00001 -0.00525 -0.00050 -0.00575 -2.06974 D21 1.06371 -0.00002 -0.00439 -0.00142 -0.00581 1.05790 D22 2.11322 0.00000 -0.00520 -0.00037 -0.00557 2.10765 D23 -1.04226 -0.00001 -0.00434 -0.00128 -0.00563 -1.04789 D24 0.07300 -0.00002 -0.00531 -0.00057 -0.00587 0.06713 D25 -3.08248 -0.00003 -0.00445 -0.00148 -0.00594 -3.08841 D26 3.13417 -0.00002 0.00082 -0.00101 -0.00019 3.13398 D27 -0.01330 0.00001 0.00091 -0.00016 0.00075 -0.01255 D28 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D29 -3.14060 0.00002 0.00005 0.00078 0.00083 -3.13978 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008456 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-7.943714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998329 0.225295 -0.134881 2 6 0 1.881203 -0.445463 0.148640 3 1 0 3.031732 1.313130 -0.116227 4 1 0 3.923604 -0.283596 -0.392042 5 1 0 1.896384 -1.536708 0.115025 6 6 0 0.559517 0.178561 0.504147 7 1 0 0.244001 -0.160669 1.501510 8 1 0 0.668415 1.269546 0.562674 9 6 0 -0.559528 -0.178557 -0.504201 10 1 0 -0.244013 0.160672 -1.501564 11 1 0 -0.668425 -1.269542 -0.562726 12 6 0 -1.881213 0.445467 -0.148692 13 6 0 -2.998332 -0.225293 0.134860 14 1 0 -1.896402 1.536712 -0.115103 15 1 0 -3.923606 0.283597 0.392021 16 1 0 -3.031728 -1.313129 0.116227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.088507 2.118141 0.000000 4 H 1.086846 2.118948 1.849606 0.000000 5 H 2.093178 1.091868 3.076373 2.436602 0.000000 6 C 2.521576 1.504209 2.789975 3.511954 2.209249 7 H 3.226929 2.142847 3.544094 4.140063 2.558553 8 H 2.646799 2.140919 2.459283 3.730949 3.095700 9 C 3.599700 2.540591 3.908043 4.485764 2.873938 10 H 3.519202 2.758100 3.738693 4.335601 3.174234 11 H 3.982798 2.772319 4.534393 4.699782 2.666266 12 C 4.884527 3.877878 4.989081 5.855481 4.274203 13 C 6.019612 4.884518 6.228279 6.942205 5.067390 14 H 5.067406 4.274211 4.933204 6.104317 4.887136 15 H 6.942206 5.855474 7.049467 7.906653 6.104304 16 H 6.228274 4.989066 6.611869 7.049462 4.933181 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160754 3.059390 2.514597 1.099709 0.000000 11 H 2.177858 2.514596 3.082310 1.097967 1.762684 12 C 2.540591 2.758098 2.772319 1.504209 2.142848 13 C 3.599689 3.519181 3.982788 2.521576 3.226937 14 H 2.873949 3.174250 2.666279 2.209249 2.558545 15 H 4.485755 4.335584 4.699774 3.511954 4.140070 16 H 3.908025 3.738659 4.534377 2.789974 3.544107 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646799 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730950 2.118948 1.086846 2.436602 0.000000 16 H 2.459284 2.118141 1.088507 3.076373 1.849606 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 -2.999179 -0.203169 -0.150315 2 6 0 -1.879456 0.441046 0.180564 3 1 0 -3.036880 -1.289388 -0.209940 4 1 0 -3.922398 0.326549 -0.370088 5 1 0 -1.890323 1.531934 0.225519 6 6 0 -0.560298 -0.212145 0.490095 7 1 0 -0.243596 0.053229 1.509230 8 1 0 -0.673512 -1.304075 0.470023 9 6 0 0.560301 0.212145 -0.490107 10 1 0 0.243600 -0.053229 -1.509242 11 1 0 0.673514 1.304075 -0.470033 12 6 0 1.879458 -0.441045 -0.180573 13 6 0 2.999174 0.203168 0.150335 14 1 0 1.890333 -1.531932 -0.225554 15 1 0 3.922393 -0.326549 0.370108 16 1 0 3.036868 1.289386 0.209982 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773168 1.3347685 1.3143444 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 211.4859408988 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\anti2_631Gd_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003367 0.000035 0.000082 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.611710350 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 -0.000014807 -0.000013628 -0.000006060 2 6 0.000021836 0.000006756 -0.000027958 3 1 0.000002472 0.000005759 0.000005418 4 1 0.000009673 0.000007585 0.000010252 5 1 -0.000008617 -0.000001486 0.000017460 6 6 -0.000014841 0.000016020 0.000036534 7 1 -0.000008732 0.000003823 -0.000002129 8 1 0.000000737 -0.000003777 -0.000009007 9 6 0.000014830 -0.000015958 -0.000036400 10 1 0.000008675 -0.000003846 0.000002106 11 1 -0.000000731 0.000003750 0.000009030 12 6 -0.000021819 -0.000006798 0.000027728 13 6 0.000014733 0.000013662 0.000005756 14 1 0.000008670 0.000001492 -0.000017252 15 1 -0.000009646 -0.000007580 -0.000010183 16 1 -0.000002433 -0.000005774 -0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036534 RMS 0.000013593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015618 RMS 0.000006618 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.94D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6590D-01 6.1252D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03337 0.04028 Eigenvalues --- 0.04033 0.04857 0.05392 0.09212 0.09337 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21604 0.21944 Eigenvalues --- 0.22000 0.22055 0.27240 0.30176 0.31463 Eigenvalues --- 0.35066 0.35332 0.35424 0.35425 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36806 0.37871 Eigenvalues --- 0.62901 0.68093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.13435688D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90139 0.20120 -0.13748 0.03059 0.00430 Iteration 1 RMS(Cart)= 0.00009016 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D2 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D3 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00022 -3.13420 D5 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D6 -0.06710 0.00001 -0.00006 0.00008 0.00002 -0.06708 D7 2.06977 0.00000 -0.00013 0.00004 -0.00010 2.06968 D8 1.04791 -0.00001 -0.00035 0.00001 -0.00033 1.04758 D9 3.08844 0.00000 -0.00022 0.00003 -0.00019 3.08825 D10 -1.05787 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D11 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D12 1.00351 0.00001 0.00006 0.00005 0.00012 1.00363 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.01995 0.00000 0.00005 -0.00007 -0.00003 1.01992 D17 1.11813 0.00000 -0.00011 0.00003 -0.00009 1.11805 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D20 -2.06974 0.00000 0.00013 -0.00004 0.00008 -2.06966 D21 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D22 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D23 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D24 0.06713 -0.00001 0.00006 -0.00009 -0.00003 0.06710 D25 -3.08841 0.00000 0.00022 -0.00004 0.00018 -3.08823 D26 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D27 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D28 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D29 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.683405D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -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) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6515 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.869 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7837 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1906 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.611 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1907 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7837 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2858 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8956 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.7186 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.387 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.564 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.7581 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.8445 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 118.5892 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.041 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 176.9546 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -60.6117 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.4388 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.4968 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0001 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4968 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.5876 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.6133 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 120.7596 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -60.0395 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 3.846 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -176.9531 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.7188 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3869 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998329 0.225295 -0.134881 2 6 0 1.881203 -0.445463 0.148640 3 1 0 3.031732 1.313130 -0.116227 4 1 0 3.923604 -0.283596 -0.392042 5 1 0 1.896384 -1.536708 0.115025 6 6 0 0.559517 0.178561 0.504147 7 1 0 0.244001 -0.160669 1.501510 8 1 0 0.668415 1.269546 0.562674 9 6 0 -0.559528 -0.178557 -0.504201 10 1 0 -0.244013 0.160672 -1.501564 11 1 0 -0.668425 -1.269542 -0.562726 12 6 0 -1.881213 0.445467 -0.148692 13 6 0 -2.998332 -0.225293 0.134860 14 1 0 -1.896402 1.536712 -0.115103 15 1 0 -3.923606 0.283597 0.392021 16 1 0 -3.031728 -1.313129 0.116227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.088507 2.118141 0.000000 4 H 1.086846 2.118948 1.849606 0.000000 5 H 2.093178 1.091868 3.076373 2.436602 0.000000 6 C 2.521576 1.504209 2.789975 3.511954 2.209249 7 H 3.226929 2.142847 3.544094 4.140063 2.558553 8 H 2.646799 2.140919 2.459283 3.730949 3.095700 9 C 3.599700 2.540591 3.908043 4.485764 2.873938 10 H 3.519202 2.758100 3.738693 4.335601 3.174234 11 H 3.982798 2.772319 4.534393 4.699782 2.666266 12 C 4.884527 3.877878 4.989081 5.855481 4.274203 13 C 6.019612 4.884518 6.228279 6.942205 5.067390 14 H 5.067406 4.274211 4.933204 6.104317 4.887136 15 H 6.942206 5.855474 7.049467 7.906653 6.104304 16 H 6.228274 4.989066 6.611869 7.049462 4.933181 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160753 2.177858 0.000000 10 H 2.160754 3.059390 2.514597 1.099709 0.000000 11 H 2.177858 2.514596 3.082310 1.097967 1.762684 12 C 2.540591 2.758098 2.772319 1.504209 2.142848 13 C 3.599689 3.519181 3.982788 2.521576 3.226937 14 H 2.873949 3.174250 2.666279 2.209249 2.558545 15 H 4.485755 4.335584 4.699774 3.511954 4.140070 16 H 3.908025 3.738659 4.534377 2.789974 3.544107 11 12 13 14 15 11 H 0.000000 12 C 2.140919 0.000000 13 C 2.646799 1.333519 0.000000 14 H 3.095700 1.091868 2.093178 0.000000 15 H 3.730950 2.118948 1.086846 2.436602 0.000000 16 H 2.459284 2.118141 1.088507 3.076373 1.849606 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 -2.999179 -0.203169 -0.150315 2 6 0 -1.879456 0.441046 0.180564 3 1 0 -3.036880 -1.289388 -0.209940 4 1 0 -3.922398 0.326549 -0.370088 5 1 0 -1.890323 1.531934 0.225519 6 6 0 -0.560298 -0.212145 0.490095 7 1 0 -0.243596 0.053229 1.509230 8 1 0 -0.673512 -1.304075 0.470023 9 6 0 0.560301 0.212145 -0.490107 10 1 0 0.243600 -0.053229 -1.509242 11 1 0 0.673514 1.304075 -0.470033 12 6 0 1.879458 -0.441045 -0.180573 13 6 0 2.999174 0.203168 0.150335 14 1 0 1.890333 -1.531932 -0.225554 15 1 0 3.922393 -0.326549 0.370108 16 1 0 3.036868 1.289386 0.209982 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773168 1.3347685 1.3143444 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007051 0.684987 0.368717 0.365378 -0.047489 -0.032343 2 C 0.684987 4.770391 -0.035268 -0.024702 0.367101 0.388361 3 H 0.368717 -0.035268 0.574892 -0.043773 0.006120 -0.012413 4 H 0.365378 -0.024702 -0.043773 0.568439 -0.008201 0.004904 5 H -0.047489 0.367101 0.006120 -0.008201 0.610144 -0.056900 6 C -0.032343 0.388361 -0.012413 0.004904 -0.056900 5.054533 7 H 0.000816 -0.032391 0.000154 -0.000207 -0.001951 0.363104 8 H -0.006775 -0.037947 0.007093 0.000054 0.005400 0.367802 9 C -0.001595 -0.041030 0.000191 -0.000103 -0.002107 0.351928 10 H 0.001651 0.000502 0.000066 -0.000051 -0.000168 -0.044004 11 H 0.000082 -0.002065 0.000020 0.000005 0.004042 -0.038447 12 C -0.000045 0.003959 -0.000008 0.000002 0.000030 -0.041030 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 3 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 4 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597702 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054532 0.363104 0.367802 0.388361 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032391 11 H -0.004591 0.005350 0.367802 -0.035495 0.597702 -0.037947 12 C 0.000502 -0.002065 0.388361 -0.032391 -0.037947 4.770391 13 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 14 H -0.000168 0.004042 -0.056899 -0.001951 0.005400 0.367101 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001595 -0.002107 -0.000103 0.000191 7 H 0.001651 -0.000168 -0.000051 0.000066 8 H 0.000082 0.004042 0.000005 0.000020 9 C -0.032343 -0.056899 0.004904 -0.012413 10 H 0.000816 -0.001951 -0.000207 0.000154 11 H -0.006775 0.005400 0.000054 0.007093 12 C 0.684987 0.367101 -0.024702 -0.035268 13 C 5.007050 -0.047489 0.365379 0.368717 14 H -0.047489 0.610143 -0.008201 0.006120 15 H 0.365379 -0.008201 0.568439 -0.043773 16 H 0.368717 0.006120 -0.043773 0.574892 Mulliken charges: 1 1 C -0.340435 2 C -0.041878 3 H 0.134209 4 H 0.138254 5 H 0.123972 6 C -0.301882 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149993 11 H 0.137768 12 C -0.041879 13 C -0.340435 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 6 C -0.014120 9 C -0.014122 12 C 0.082093 13 C -0.067972 Electronic spatial extent (au): = 926.2723 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4546 ZZZZ= -83.7474 XXXY= -8.2919 XXXZ= 27.3126 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= 0.4447 ZZXY= -0.0973 N-N= 2.114859408988D+02 E-N=-9.649384614498D+02 KE= 2.322230957911D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RB3LYP|6-31G(d)|C6H10|FV611|10-M ar-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||1,5-hexadiene (anti 2) - Optimisation - better basis set||0,1|C,2.9983294406,0.2252949958, -0.1348811679|C,1.8812027253,-0.4454634521,0.1486400377|H,3.0317322587 ,1.3131298831,-0.1162267495|H,3.9236035591,-0.2835959604,-0.3920424809 |H,1.8963840192,-1.5367084224,0.1150251207|C,0.5595170036,0.1785611695 ,0.5041471101|H,0.2440012658,-0.16066896,1.5015099855|H,0.6684150896,1 .2695456561,0.5626737053|C,-0.559527771,-0.1785574225,-0.5042005258|H, -0.2440127996,0.1606724657,-1.5015636264|H,-0.6684254331,-1.2695419758 ,-0.5627259752|C,-1.8812134076,0.4454667044,-0.1486915351|C,-2.9983316 765,-0.2252932142,0.1348596176|H,-1.8964021537,1.5367123102,-0.1151025 186|H,-3.9236062892,0.2835969018,0.392020852|H,-3.0317278314,-1.313128 6793,0.1162271505||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117104| RMSD=8.074e-009|RMSF=1.359e-005|Dipole=-0.0000014,0.0000006,-0.0000019 |Quadrupole=-0.1052884,1.8403708,-1.7350824,-0.062775,-0.8556264,-0.07 33878|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 16:47:38 2014.