Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7696. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- react_anti2_reopt_631Gd ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95615 0.21895 -0.14683 H 2.97475 1.29341 -0.15419 H 3.8728 -0.27451 -0.40836 C 1.87023 -0.45422 0.16918 H 1.8904 -1.53096 0.16571 C 0.54394 0.16956 0.52777 H 0.20998 -0.19828 1.49296 H 0.64945 1.24653 0.60345 C -0.54394 -0.16956 -0.52777 H -0.20998 0.19828 -1.49296 H -0.64945 -1.24653 -0.60345 C -1.87023 0.45422 -0.16918 H -1.8904 1.53096 -0.16571 C -2.95615 -0.21895 0.14683 H -3.8728 0.27451 0.40836 H -2.97475 -1.29341 0.15419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 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) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3083 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8232 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8683 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6793 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8095 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5032 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9765 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9695 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3381 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7164 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3461 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4079 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3461 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4079 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3381 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7164 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9765 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9695 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5032 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8095 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6793 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8683 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8232 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3083 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9753 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0986 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.174 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.8095 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6246 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7615 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2242 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3417 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9382 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2392 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8226 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9382 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8226 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2392 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3417 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6246 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.7615 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2242 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.8095 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.1001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -1.0986 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.174 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9753 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 2.956149 0.218945 -0.146834 2 1 0 2.974748 1.293411 -0.154185 3 1 0 3.872795 -0.274515 -0.408357 4 6 0 1.870228 -0.454219 0.169177 5 1 0 1.890402 -1.530961 0.165713 6 6 0 0.543944 0.169561 0.527768 7 1 0 0.209978 -0.198282 1.492957 8 1 0 0.649453 1.246527 0.603451 9 6 0 -0.543944 -0.169561 -0.527768 10 1 0 -0.209978 0.198282 -1.492957 11 1 0 -0.649453 -1.246527 -0.603451 12 6 0 -1.870228 0.454219 -0.169177 13 1 0 -1.890402 1.530961 -0.165713 14 6 0 -2.956149 -0.218945 0.146834 15 1 0 -3.872795 0.274515 0.408357 16 1 0 -2.974748 -1.293411 0.154185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073376 1.824687 0.000000 4 C 1.316145 2.092544 2.091917 0.000000 5 H 2.072601 3.042240 2.416215 1.076937 0.000000 6 C 2.505247 2.763496 3.486371 1.508880 2.199048 7 H 3.225593 3.547137 4.127595 2.138768 2.522189 8 H 2.634331 2.446060 3.705032 2.138089 3.073437 9 C 3.542131 3.828974 4.419599 2.528831 2.874086 10 H 3.440470 3.624100 4.250756 2.741479 3.186388 11 H 3.918733 4.448366 4.629643 2.751999 2.668966 12 C 4.832159 4.917139 5.794012 3.864033 4.265610 13 H 5.021036 4.870960 6.044259 4.265610 4.876443 14 C 5.935761 6.128081 6.851701 4.832159 5.021036 15 H 6.851701 6.945750 7.807856 5.794012 6.044259 16 H 6.128081 6.494863 6.945750 4.917139 4.870960 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084766 1.752665 0.000000 9 C 1.553273 2.156978 2.170059 0.000000 10 H 2.156978 3.041268 2.496471 1.085556 0.000000 11 H 2.170059 2.496471 3.059263 1.084766 1.752665 12 C 2.528831 2.741479 2.751999 1.508880 2.138768 13 H 2.874086 3.186388 2.668966 2.199048 2.522189 14 C 3.542131 3.440470 3.918733 2.505247 3.225593 15 H 4.419599 4.250756 4.629643 3.486371 4.127595 16 H 3.828974 3.624100 4.448366 2.763496 3.547137 11 12 13 14 15 11 H 0.000000 12 C 2.138089 0.000000 13 H 3.073437 1.076937 0.000000 14 C 2.634331 1.316145 2.072601 0.000000 15 H 3.705032 2.091917 2.416215 1.073376 0.000000 16 H 2.446060 2.092544 3.042240 1.074652 1.824687 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956149 0.218945 -0.146834 2 1 0 2.974748 1.293411 -0.154185 3 1 0 3.872795 -0.274515 -0.408357 4 6 0 1.870228 -0.454219 0.169177 5 1 0 1.890402 -1.530961 0.165713 6 6 0 0.543944 0.169561 0.527768 7 1 0 0.209978 -0.198282 1.492957 8 1 0 0.649453 1.246527 0.603451 9 6 0 -0.543944 -0.169561 -0.527768 10 1 0 -0.209978 0.198282 -1.492957 11 1 0 -0.649453 -1.246527 -0.603451 12 6 0 -1.870228 0.454219 -0.169177 13 1 0 -1.890402 1.530961 -0.165713 14 6 0 -2.956149 -0.218945 0.146834 15 1 0 -3.872795 0.274515 0.408357 16 1 0 -2.974748 -1.293411 0.154185 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8973524 1.3639028 1.3467302 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0898035675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609552401 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18346 -10.18328 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81012 -0.77125 -0.71175 -0.63161 Alpha occ. eigenvalues -- -0.55831 -0.54966 -0.47881 -0.46002 -0.44101 Alpha occ. eigenvalues -- -0.40210 -0.40154 -0.38036 -0.35148 -0.34132 Alpha occ. eigenvalues -- -0.32616 -0.26175 -0.24777 Alpha virt. eigenvalues -- 0.02330 0.03339 0.11077 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15613 0.16313 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20898 0.24084 0.29672 0.31579 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53039 Alpha virt. eigenvalues -- 0.53209 0.54913 0.58110 0.60408 0.60614 Alpha virt. eigenvalues -- 0.65291 0.67153 0.68470 0.69638 0.70095 Alpha virt. eigenvalues -- 0.75210 0.76896 0.79559 0.84319 0.85746 Alpha virt. eigenvalues -- 0.87447 0.88796 0.90954 0.91329 0.94480 Alpha virt. eigenvalues -- 0.94558 0.96764 0.97900 1.00195 1.11372 Alpha virt. eigenvalues -- 1.18443 1.19745 1.31240 1.32496 1.34810 Alpha virt. eigenvalues -- 1.37440 1.47143 1.49149 1.60018 1.61903 Alpha virt. eigenvalues -- 1.68268 1.71883 1.75965 1.84542 1.91064 Alpha virt. eigenvalues -- 1.92662 1.95261 2.00599 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10828 2.14548 2.21386 2.25219 2.26396 Alpha virt. eigenvalues -- 2.37020 2.38055 2.43405 2.47893 2.51574 Alpha virt. eigenvalues -- 2.61148 2.64064 2.79165 2.80635 2.87308 Alpha virt. eigenvalues -- 2.94863 4.11918 4.14383 4.18999 4.33377 Alpha virt. eigenvalues -- 4.40027 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993768 0.370519 0.366702 0.696101 -0.049095 -0.032594 2 H 0.370519 0.575954 -0.045749 -0.035493 0.006651 -0.013609 3 H 0.366702 -0.045749 0.570546 -0.024939 -0.008986 0.005339 4 C 0.696101 -0.035493 -0.024939 4.758308 0.368944 0.389205 5 H -0.049095 0.006651 -0.008986 0.368944 0.610585 -0.057382 6 C -0.032594 -0.013609 0.005339 0.389205 -0.057382 5.051684 7 H 0.001495 0.000174 -0.000224 -0.031318 -0.002385 0.364668 8 H -0.007221 0.007239 0.000047 -0.037337 0.005549 0.369315 9 C -0.002438 0.000233 -0.000113 -0.043167 -0.001885 0.355060 10 H 0.002032 0.000101 -0.000066 0.000365 -0.000183 -0.043092 11 H 0.000078 0.000025 0.000005 -0.002154 0.003947 -0.038273 12 C -0.000024 -0.000013 0.000002 0.004242 0.000007 -0.043167 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001885 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002438 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C 0.001495 -0.007221 -0.002438 0.002032 0.000078 -0.000024 2 H 0.000174 0.007239 0.000233 0.000101 0.000025 -0.000013 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 C -0.031318 -0.037337 -0.043167 0.000365 -0.002154 0.004242 5 H -0.002385 0.005549 -0.001885 -0.000183 0.003947 0.000007 6 C 0.364668 0.369315 0.355060 -0.043092 -0.038273 -0.043167 7 H 0.592086 -0.035783 -0.043092 0.006374 -0.004705 0.000365 8 H -0.035783 0.594826 -0.038273 -0.004705 0.005530 -0.002154 9 C -0.043092 -0.038273 5.051684 0.364668 0.369315 0.389205 10 H 0.006374 -0.004705 0.364668 0.592086 -0.035783 -0.031318 11 H -0.004705 0.005530 0.369315 -0.035783 0.594826 -0.037337 12 C 0.000365 -0.002154 0.389205 -0.031318 -0.037337 4.758308 13 H -0.000183 0.003947 -0.057382 -0.002385 0.005549 0.368944 14 C 0.002032 0.000078 -0.032594 0.001495 -0.007221 0.696101 15 H -0.000066 0.000005 0.005339 -0.000224 0.000047 -0.024939 16 H 0.000101 0.000025 -0.013609 0.000174 0.007239 -0.035493 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001885 -0.002438 -0.000113 0.000233 7 H -0.000183 0.002032 -0.000066 0.000101 8 H 0.003947 0.000078 0.000005 0.000025 9 C -0.057382 -0.032594 0.005339 -0.013609 10 H -0.002385 0.001495 -0.000224 0.000174 11 H 0.005549 -0.007221 0.000047 0.007239 12 C 0.368944 0.696101 -0.024939 -0.035493 13 H 0.610585 -0.049095 -0.008986 0.006651 14 C -0.049095 4.993768 0.366702 0.370519 15 H -0.008986 0.366702 0.570546 -0.045749 16 H 0.006651 0.370519 -0.045749 0.575954 Mulliken charges: 1 1 C -0.339321 2 H 0.133968 3 H 0.137435 4 C -0.042730 5 H 0.124225 6 C -0.302951 7 H 0.150462 8 H 0.138913 9 C -0.302951 10 H 0.150462 11 H 0.138913 12 C -0.042730 13 H 0.124225 14 C -0.339321 15 H 0.137435 16 H 0.133968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067918 4 C 0.081495 6 C -0.013577 9 C -0.013577 12 C 0.081495 14 C -0.067918 Electronic spatial extent (au): = 908.1682 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= -38.4348 YY= -35.6268 ZZ= -40.3316 XY= -0.1193 XZ= -1.2066 YZ= -0.2615 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3037 YY= 2.5043 ZZ= -2.2006 XY= -0.1193 XZ= -1.2066 YZ= -0.2615 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9067 YYYY= -98.7752 ZZZZ= -86.3815 XXXY= -6.2869 XXXZ= -27.8119 YYYX= 0.9491 YYYZ= -0.2219 ZZZX= 0.1287 ZZZY= -1.1363 XXYY= -182.6250 XXZZ= -209.6484 YYZZ= -33.1698 XXYZ= 1.1662 YYXZ= -0.2481 ZZXY= -0.1586 N-N= 2.130898035675D+02 E-N=-9.683797659498D+02 KE= 2.325006053467D+02 Symmetry AG KE= 1.178138890942D+02 Symmetry AU KE= 1.146867162525D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010354170 0.004735571 -0.002939477 2 1 0.000134668 0.010010667 0.000018620 3 1 0.008657024 -0.004421887 -0.002540818 4 6 -0.019010158 0.001575151 0.007173102 5 1 0.000420254 -0.010234222 -0.000323552 6 6 0.003499828 -0.008537260 -0.012624268 7 1 -0.002832469 -0.002111433 0.007734053 8 1 0.000975658 0.008103043 0.001382464 9 6 -0.003499828 0.008537260 0.012624268 10 1 0.002832469 0.002111433 -0.007734053 11 1 -0.000975658 -0.008103043 -0.001382464 12 6 0.019010158 -0.001575151 -0.007173102 13 1 -0.000420254 0.010234222 0.000323552 14 6 -0.010354170 -0.004735571 0.002939477 15 1 -0.008657024 0.004421887 0.002540818 16 1 -0.000134668 -0.010010667 -0.000018620 ------------------------------------------------------------------- Cartesian Forces: Max 0.019010158 RMS 0.007202794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022388718 RMS 0.005330479 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 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05449 0.05449 0.09091 0.09091 Eigenvalues --- 0.12674 0.12674 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27375 0.31463 0.31463 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26383966D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02367544 RMS(Int)= 0.00008898 Iteration 2 RMS(Cart)= 0.00009264 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001723 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R2 2.02839 0.01004 0.00000 0.02698 0.02698 2.05537 R3 2.48715 0.02239 0.00000 0.03535 0.03535 2.52251 R4 2.03512 0.01024 0.00000 0.02783 0.02783 2.06295 R5 2.85137 -0.00053 0.00000 -0.00166 -0.00166 2.84971 R6 2.05140 0.00846 0.00000 0.02367 0.02367 2.07507 R7 2.04991 0.00824 0.00000 0.02297 0.02297 2.07288 R8 2.93526 -0.00009 0.00000 -0.00033 -0.00033 2.93493 R9 2.05140 0.00846 0.00000 0.02367 0.02367 2.07507 R10 2.04991 0.00824 0.00000 0.02297 0.02297 2.07288 R11 2.85137 -0.00053 0.00000 -0.00166 -0.00166 2.84971 R12 2.03512 0.01024 0.00000 0.02783 0.02783 2.06295 R13 2.48715 0.02239 0.00000 0.03535 0.03535 2.52251 R14 2.02839 0.01004 0.00000 0.02698 0.02698 2.05537 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 A2 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A3 2.12700 0.00034 0.00000 0.00207 0.00207 2.12908 A4 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08339 A5 2.17834 0.00159 0.00000 0.00710 0.00709 2.18543 A6 2.01591 -0.00050 0.00000 -0.00173 -0.00173 2.01418 A7 1.91945 -0.00056 0.00000 -0.00065 -0.00066 1.91879 A8 1.91933 -0.00119 0.00000 -0.00418 -0.00425 1.91508 A9 1.94322 0.00305 0.00000 0.01637 0.01633 1.95955 A10 1.88001 -0.00007 0.00000 -0.00963 -0.00965 1.87036 A11 1.89100 -0.00107 0.00000 -0.00502 -0.00504 1.88596 A12 1.90953 -0.00026 0.00000 0.00227 0.00224 1.91177 A13 1.89100 -0.00107 0.00000 -0.00502 -0.00504 1.88596 A14 1.90953 -0.00026 0.00000 0.00227 0.00224 1.91177 A15 1.94322 0.00305 0.00000 0.01637 0.01633 1.95955 A16 1.88001 -0.00007 0.00000 -0.00963 -0.00965 1.87036 A17 1.91945 -0.00056 0.00000 -0.00065 -0.00066 1.91879 A18 1.91933 -0.00119 0.00000 -0.00418 -0.00425 1.91508 A19 2.01591 -0.00050 0.00000 -0.00173 -0.00173 2.01418 A20 2.17834 0.00159 0.00000 0.00710 0.00709 2.18543 A21 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08339 A22 2.12700 0.00034 0.00000 0.00207 0.00207 2.12908 A23 2.12622 -0.00023 0.00000 -0.00142 -0.00142 2.12480 A24 2.02996 -0.00011 0.00000 -0.00066 -0.00066 2.02930 D1 -3.14116 0.00003 0.00000 0.00025 0.00025 -3.14091 D2 0.01917 0.00009 0.00000 0.00324 0.00324 0.02242 D3 -0.00304 0.00003 0.00000 0.00010 0.00011 -0.00293 D4 -3.12589 0.00009 0.00000 0.00310 0.00310 -3.12279 D5 -2.18641 0.00056 0.00000 0.01589 0.01589 -2.17052 D6 -0.11885 -0.00059 0.00000 0.00113 0.00114 -0.11771 D7 2.00058 0.00030 0.00000 0.01203 0.01201 2.01259 D8 0.97322 0.00062 0.00000 0.01881 0.01882 0.99204 D9 3.04079 -0.00053 0.00000 0.00405 0.00406 3.04485 D10 -1.12297 0.00036 0.00000 0.01495 0.01494 -1.10804 D11 -1.02867 0.00050 0.00000 0.00609 0.00606 -1.02260 D12 1.01647 -0.00033 0.00000 -0.00702 -0.00706 1.00941 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 -1.09646 -0.00083 0.00000 -0.01311 -0.01312 -1.10958 D16 1.02867 -0.00050 0.00000 -0.00609 -0.00606 1.02260 D17 1.09646 0.00083 0.00000 0.01311 0.01312 1.10958 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01647 0.00033 0.00000 0.00702 0.00706 -1.00941 D20 1.12297 -0.00036 0.00000 -0.01495 -0.01494 1.10804 D21 -2.00058 -0.00030 0.00000 -0.01203 -0.01201 -2.01259 D22 -0.97322 -0.00062 0.00000 -0.01881 -0.01882 -0.99204 D23 2.18641 -0.00056 0.00000 -0.01589 -0.01589 2.17052 D24 -3.04079 0.00053 0.00000 -0.00405 -0.00406 -3.04485 D25 0.11885 0.00059 0.00000 -0.00113 -0.00114 0.11771 D26 3.12589 -0.00009 0.00000 -0.00310 -0.00310 3.12279 D27 -0.01917 -0.00009 0.00000 -0.00324 -0.00324 -0.02242 D28 0.00304 -0.00003 0.00000 -0.00010 -0.00011 0.00293 D29 3.14116 -0.00003 0.00000 -0.00025 -0.00025 3.14091 Item Value Threshold Converged? Maximum Force 0.022389 0.000450 NO RMS Force 0.005330 0.000300 NO Maximum Displacement 0.078352 0.001800 NO RMS Displacement 0.023639 0.001200 NO Predicted change in Energy=-2.159084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986652 0.224042 -0.145730 2 1 0 3.011377 1.312698 -0.148780 3 1 0 3.914257 -0.279296 -0.408767 4 6 0 1.879377 -0.452376 0.167695 5 1 0 1.898235 -1.543845 0.158975 6 6 0 0.551284 0.168908 0.520176 7 1 0 0.216549 -0.194164 1.500948 8 1 0 0.660860 1.257554 0.598157 9 6 0 -0.551284 -0.168908 -0.520176 10 1 0 -0.216549 0.194164 -1.500948 11 1 0 -0.660860 -1.257554 -0.598157 12 6 0 -1.879377 0.452376 -0.167695 13 1 0 -1.898235 1.543845 -0.158975 14 6 0 -2.986652 -0.224042 0.145730 15 1 0 -3.914257 0.279296 0.408767 16 1 0 -3.011377 -1.312698 0.148780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088942 0.000000 3 H 1.087653 1.848575 0.000000 4 C 1.334853 2.120629 2.122028 0.000000 5 H 2.098313 3.081174 2.446582 1.091666 0.000000 6 C 2.525369 2.794247 3.517586 1.508001 2.208679 7 H 3.249603 3.578170 4.162608 2.146913 2.539803 8 H 2.651570 2.466959 3.736362 2.143349 3.093835 9 C 3.579331 3.876293 4.468295 2.541975 2.889955 10 H 3.478218 3.674096 4.298905 2.755955 3.201301 11 H 3.962847 4.504826 4.682366 2.772660 2.684060 12 C 4.871433 4.965882 5.844627 3.880631 4.285086 13 H 5.060057 4.915061 6.096827 4.285086 4.903887 14 C 5.997173 6.198762 6.923371 4.871433 5.060057 15 H 6.923371 7.024471 7.890883 5.844627 6.096827 16 H 6.198762 6.576839 7.024471 4.965882 4.915061 6 7 8 9 10 6 C 0.000000 7 H 1.098081 0.000000 8 H 1.096922 1.766332 0.000000 9 C 1.553097 2.162209 2.180540 0.000000 10 H 2.162209 3.057736 2.511351 1.098081 0.000000 11 H 2.180540 2.511351 3.082836 1.096922 1.766332 12 C 2.541975 2.755955 2.772660 1.508001 2.146913 13 H 2.889955 3.201301 2.684060 2.208679 2.539803 14 C 3.579331 3.478218 3.962847 2.525369 3.249603 15 H 4.468295 4.298905 4.682366 3.517586 4.162608 16 H 3.876293 3.674096 4.504826 2.794247 3.578170 11 12 13 14 15 11 H 0.000000 12 C 2.143349 0.000000 13 H 3.093835 1.091666 0.000000 14 C 2.651570 1.334853 2.098313 0.000000 15 H 3.736362 2.122028 2.446582 1.087653 0.000000 16 H 2.466959 2.120629 3.081174 1.088942 1.848575 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986652 0.224042 -0.145730 2 1 0 3.011377 1.312698 -0.148780 3 1 0 3.914257 -0.279296 -0.408767 4 6 0 1.879377 -0.452376 0.167695 5 1 0 1.898235 -1.543845 0.158975 6 6 0 0.551284 0.168908 0.520176 7 1 0 0.216549 -0.194164 1.500948 8 1 0 0.660860 1.257554 0.598157 9 6 0 -0.551284 -0.168908 -0.520176 10 1 0 -0.216549 0.194164 -1.500948 11 1 0 -0.660860 -1.257554 -0.598157 12 6 0 -1.879377 0.452376 -0.167695 13 1 0 -1.898235 1.543845 -0.158975 14 6 0 -2.986652 -0.224042 0.145730 15 1 0 -3.914257 0.279296 0.408767 16 1 0 -3.011377 -1.312698 0.148780 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8622966 1.3408499 1.3227599 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4187130272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000105 -0.000323 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611617133 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000554823 -0.000963590 0.000252488 2 1 -0.000346404 -0.000285077 0.000039902 3 1 -0.000526981 -0.000035706 0.000314390 4 6 -0.000937328 0.001800583 0.000350132 5 1 0.000665289 -0.000003648 -0.000384305 6 6 0.001005189 -0.001738105 -0.003002823 7 1 0.000057023 0.000278774 0.000780707 8 1 -0.000179883 0.000445104 0.000379624 9 6 -0.001005189 0.001738105 0.003002823 10 1 -0.000057023 -0.000278774 -0.000780707 11 1 0.000179883 -0.000445104 -0.000379624 12 6 0.000937328 -0.001800583 -0.000350132 13 1 -0.000665289 0.000003648 0.000384305 14 6 0.000554823 0.000963590 -0.000252488 15 1 0.000526981 0.000035706 -0.000314390 16 1 0.000346404 0.000285077 -0.000039902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002823 RMS 0.000931571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977961 RMS 0.000582810 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3785D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05359 0.05418 0.09240 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21831 0.21956 Eigenvalues --- 0.22001 0.22005 0.27267 0.30865 0.31463 Eigenvalues --- 0.34857 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36370 0.36648 0.36699 0.36807 0.37727 Eigenvalues --- 0.62902 0.67140 RFO step: Lambda=-1.00643458D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01729. Iteration 1 RMS(Cart)= 0.00909032 RMS(Int)= 0.00003579 Iteration 2 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 2.54D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00047 0.00024 -0.00023 2.05757 R2 2.05537 -0.00051 -0.00047 -0.00034 -0.00080 2.05456 R3 2.52251 -0.00198 -0.00061 -0.00174 -0.00235 2.52015 R4 2.06295 0.00002 -0.00048 0.00110 0.00062 2.06357 R5 2.84971 -0.00184 0.00003 -0.00581 -0.00579 2.84392 R6 2.07507 0.00059 -0.00041 0.00253 0.00212 2.07719 R7 2.07288 0.00045 -0.00040 0.00212 0.00172 2.07460 R8 2.93493 -0.00154 0.00001 -0.00554 -0.00554 2.92939 R9 2.07507 0.00059 -0.00041 0.00253 0.00212 2.07719 R10 2.07288 0.00045 -0.00040 0.00212 0.00172 2.07460 R11 2.84971 -0.00184 0.00003 -0.00581 -0.00579 2.84392 R12 2.06295 0.00002 -0.00048 0.00110 0.00062 2.06357 R13 2.52251 -0.00198 -0.00061 -0.00174 -0.00235 2.52015 R14 2.05537 -0.00051 -0.00047 -0.00034 -0.00080 2.05456 R15 2.05780 -0.00029 -0.00047 0.00024 -0.00023 2.05757 A1 2.02930 0.00044 0.00001 0.00268 0.00269 2.03200 A2 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A3 2.12908 -0.00019 -0.00004 -0.00107 -0.00111 2.12797 A4 2.08339 -0.00077 0.00009 -0.00488 -0.00479 2.07860 A5 2.18543 0.00000 -0.00012 0.00029 0.00017 2.18560 A6 2.01418 0.00076 0.00003 0.00465 0.00468 2.01886 A7 1.91879 -0.00022 0.00001 -0.00121 -0.00120 1.91760 A8 1.91508 0.00002 0.00007 0.00114 0.00121 1.91629 A9 1.95955 0.00037 -0.00028 0.00345 0.00316 1.96271 A10 1.87036 -0.00024 0.00017 -0.00547 -0.00531 1.86505 A11 1.88596 0.00013 0.00009 0.00127 0.00136 1.88731 A12 1.91177 -0.00009 -0.00004 0.00040 0.00035 1.91212 A13 1.88596 0.00013 0.00009 0.00127 0.00136 1.88731 A14 1.91177 -0.00009 -0.00004 0.00040 0.00035 1.91212 A15 1.95955 0.00037 -0.00028 0.00345 0.00316 1.96271 A16 1.87036 -0.00024 0.00017 -0.00547 -0.00531 1.86505 A17 1.91879 -0.00022 0.00001 -0.00121 -0.00120 1.91760 A18 1.91508 0.00002 0.00007 0.00114 0.00121 1.91629 A19 2.01418 0.00076 0.00003 0.00465 0.00468 2.01886 A20 2.18543 0.00000 -0.00012 0.00029 0.00017 2.18560 A21 2.08339 -0.00077 0.00009 -0.00488 -0.00479 2.07860 A22 2.12908 -0.00019 -0.00004 -0.00107 -0.00111 2.12797 A23 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A24 2.02930 0.00044 0.00001 0.00268 0.00269 2.03200 D1 -3.14091 -0.00001 0.00000 0.00033 0.00032 -3.14059 D2 0.02242 -0.00008 -0.00006 -0.00313 -0.00318 0.01924 D3 -0.00293 -0.00010 0.00000 -0.00247 -0.00248 -0.00541 D4 -3.12279 -0.00017 -0.00005 -0.00593 -0.00598 -3.12877 D5 -2.17052 0.00036 -0.00027 0.02111 0.02084 -2.14968 D6 -0.11771 -0.00006 -0.00002 0.01440 0.01438 -0.10333 D7 2.01259 0.00010 -0.00021 0.01806 0.01785 2.03044 D8 0.99204 0.00031 -0.00033 0.01788 0.01755 1.00959 D9 3.04485 -0.00011 -0.00007 0.01117 0.01110 3.05594 D10 -1.10804 0.00005 -0.00026 0.01482 0.01456 -1.09347 D11 -1.02260 0.00005 -0.00010 0.00153 0.00143 -1.02117 D12 1.00941 -0.00022 0.00012 -0.00406 -0.00394 1.00547 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 -1.10958 -0.00026 0.00023 -0.00560 -0.00537 -1.11495 D16 1.02260 -0.00005 0.00010 -0.00153 -0.00143 1.02117 D17 1.10958 0.00026 -0.00023 0.00560 0.00537 1.11495 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00941 0.00022 -0.00012 0.00406 0.00394 -1.00547 D20 1.10804 -0.00005 0.00026 -0.01482 -0.01456 1.09347 D21 -2.01259 -0.00010 0.00021 -0.01806 -0.01785 -2.03044 D22 -0.99204 -0.00031 0.00033 -0.01788 -0.01755 -1.00959 D23 2.17052 -0.00036 0.00027 -0.02111 -0.02084 2.14968 D24 -3.04485 0.00011 0.00007 -0.01117 -0.01110 -3.05594 D25 0.11771 0.00006 0.00002 -0.01440 -0.01438 0.10333 D26 3.12279 0.00017 0.00005 0.00593 0.00598 3.12877 D27 -0.02242 0.00008 0.00006 0.00313 0.00318 -0.01924 D28 0.00293 0.00010 0.00000 0.00247 0.00248 0.00541 D29 3.14091 0.00001 0.00000 -0.00033 -0.00032 3.14059 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.026063 0.001800 NO RMS Displacement 0.009091 0.001200 NO Predicted change in Energy=-5.184658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987925 0.223963 -0.142947 2 1 0 3.014195 1.312459 -0.139158 3 1 0 3.915034 -0.281496 -0.401874 4 6 0 1.878269 -0.450323 0.161211 5 1 0 1.899083 -1.542002 0.145183 6 6 0 0.554009 0.171402 0.514248 7 1 0 0.226026 -0.183458 1.501542 8 1 0 0.662785 1.261365 0.587653 9 6 0 -0.554009 -0.171402 -0.514248 10 1 0 -0.226026 0.183458 -1.501542 11 1 0 -0.662785 -1.261365 -0.587653 12 6 0 -1.878269 0.450323 -0.161211 13 1 0 -1.899083 1.542002 -0.145183 14 6 0 -2.987925 -0.223963 0.142947 15 1 0 -3.915034 0.281496 0.401874 16 1 0 -3.014195 -1.312459 0.139158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088820 0.000000 3 H 1.087228 1.849655 0.000000 4 C 1.333607 2.118478 2.119901 0.000000 5 H 2.094571 3.077707 2.439715 1.091996 0.000000 6 C 2.521629 2.789528 3.512960 1.504939 2.209341 7 H 3.240126 3.564204 4.152275 2.144204 2.546462 8 H 2.648821 2.461706 3.733190 2.142225 3.095655 9 C 3.583220 3.882604 4.471811 2.539688 2.886356 10 H 3.489542 3.691852 4.309737 2.755810 3.194528 11 H 3.966313 4.510643 4.685199 2.770476 2.679360 12 C 4.871490 4.967894 5.844300 3.876428 4.281544 13 H 5.061627 4.918641 6.098770 4.281544 4.901169 14 C 5.999429 6.202066 6.924665 4.871490 5.061627 15 H 6.924665 7.026367 7.891321 5.844300 6.098770 16 H 6.202066 6.580969 7.026367 4.967894 4.918641 6 7 8 9 10 6 C 0.000000 7 H 1.099204 0.000000 8 H 1.097833 1.764501 0.000000 9 C 1.550168 2.161483 2.178897 0.000000 10 H 2.161483 3.059003 2.513285 1.099204 0.000000 11 H 2.178897 2.513285 3.082635 1.097833 1.764501 12 C 2.539688 2.755810 2.770476 1.504939 2.144204 13 H 2.886356 3.194528 2.679360 2.209341 2.546462 14 C 3.583220 3.489542 3.966313 2.521629 3.240126 15 H 4.471811 4.309737 4.685199 3.512960 4.152275 16 H 3.882604 3.691852 4.510643 2.789528 3.564204 11 12 13 14 15 11 H 0.000000 12 C 2.142225 0.000000 13 H 3.095655 1.091996 0.000000 14 C 2.648821 1.333607 2.094571 0.000000 15 H 3.733190 2.119901 2.439715 1.087228 0.000000 16 H 2.461706 2.118478 3.077707 1.088820 1.849655 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987925 0.223963 -0.142947 2 1 0 3.014195 1.312459 -0.139158 3 1 0 3.915034 -0.281496 -0.401874 4 6 0 1.878269 -0.450323 0.161211 5 1 0 1.899083 -1.542002 0.145183 6 6 0 0.554009 0.171402 0.514248 7 1 0 0.226026 -0.183458 1.501542 8 1 0 0.662785 1.261365 0.587653 9 6 0 -0.554009 -0.171402 -0.514248 10 1 0 -0.226026 0.183458 -1.501542 11 1 0 -0.662785 -1.261365 -0.587653 12 6 0 -1.878269 0.450323 -0.161211 13 1 0 -1.899083 1.542002 -0.145183 14 6 0 -2.987925 -0.223963 0.142947 15 1 0 -3.915034 0.281496 0.401874 16 1 0 -3.014195 -1.312459 0.139158 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0065625 1.3409725 1.3221112 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5673578527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000187 -0.000083 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611685965 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271667 -0.000061579 0.000125679 2 1 -0.000070640 -0.000195336 -0.000053269 3 1 -0.000234958 0.000050829 0.000099787 4 6 -0.000274893 0.000294884 0.000178875 5 1 0.000112876 0.000138505 -0.000188173 6 6 0.000103058 -0.000553559 -0.000969936 7 1 0.000050753 0.000183972 0.000195630 8 1 -0.000019384 -0.000016706 0.000097266 9 6 -0.000103058 0.000553559 0.000969936 10 1 -0.000050753 -0.000183972 -0.000195630 11 1 0.000019384 0.000016706 -0.000097266 12 6 0.000274893 -0.000294884 -0.000178875 13 1 -0.000112876 -0.000138505 0.000188173 14 6 -0.000271667 0.000061579 -0.000125679 15 1 0.000234958 -0.000050829 -0.000099787 16 1 0.000070640 0.000195336 0.000053269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969936 RMS 0.000274743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420409 RMS 0.000142930 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= -6.88D-05 DEPred=-5.18D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 5.6819D-01 1.8315D-01 Trust test= 1.33D+00 RLast= 6.11D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00468 0.00648 0.01703 0.01707 Eigenvalues --- 0.03145 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04993 0.05405 0.09167 0.09291 Eigenvalues --- 0.12813 0.12880 0.15582 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21272 0.21947 Eigenvalues --- 0.22000 0.22035 0.27097 0.31463 0.31936 Eigenvalues --- 0.35059 0.35331 0.35425 0.35484 0.36367 Eigenvalues --- 0.36434 0.36648 0.36714 0.36807 0.37359 Eigenvalues --- 0.62902 0.68127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.82867654D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51670 -0.51670 Iteration 1 RMS(Cart)= 0.01176210 RMS(Int)= 0.00004906 Iteration 2 RMS(Cart)= 0.00006931 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 R2 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 R3 2.52015 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R4 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R5 2.84392 -0.00030 -0.00299 0.00061 -0.00238 2.84154 R6 2.07719 0.00010 0.00110 -0.00005 0.00104 2.07824 R7 2.07460 -0.00001 0.00089 -0.00041 0.00048 2.07509 R8 2.92939 -0.00042 -0.00286 -0.00033 -0.00319 2.92620 R9 2.07719 0.00010 0.00110 -0.00005 0.00104 2.07824 R10 2.07460 -0.00001 0.00089 -0.00041 0.00048 2.07509 R11 2.84392 -0.00030 -0.00299 0.00061 -0.00238 2.84154 R12 2.06357 -0.00013 0.00032 -0.00045 -0.00013 2.06344 R13 2.52015 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R14 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 R15 2.05757 -0.00020 -0.00012 -0.00041 -0.00053 2.05704 A1 2.03200 0.00008 0.00139 -0.00019 0.00120 2.03320 A2 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A3 2.12797 -0.00007 -0.00057 -0.00019 -0.00076 2.12720 A4 2.07860 -0.00024 -0.00248 -0.00042 -0.00290 2.07570 A5 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A6 2.01886 0.00009 0.00242 -0.00067 0.00175 2.02060 A7 1.91760 -0.00011 -0.00062 -0.00010 -0.00073 1.91687 A8 1.91629 -0.00012 0.00062 -0.00105 -0.00044 1.91585 A9 1.96271 0.00033 0.00163 0.00213 0.00376 1.96647 A10 1.86505 -0.00007 -0.00274 -0.00134 -0.00408 1.86097 A11 1.88731 -0.00003 0.00070 -0.00020 0.00051 1.88782 A12 1.91212 -0.00003 0.00018 0.00039 0.00057 1.91270 A13 1.88731 -0.00003 0.00070 -0.00020 0.00051 1.88782 A14 1.91212 -0.00003 0.00018 0.00039 0.00057 1.91270 A15 1.96271 0.00033 0.00163 0.00213 0.00376 1.96647 A16 1.86505 -0.00007 -0.00274 -0.00134 -0.00408 1.86097 A17 1.91760 -0.00011 -0.00062 -0.00010 -0.00073 1.91687 A18 1.91629 -0.00012 0.00062 -0.00105 -0.00044 1.91585 A19 2.01886 0.00009 0.00242 -0.00067 0.00175 2.02060 A20 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A21 2.07860 -0.00024 -0.00248 -0.00042 -0.00290 2.07570 A22 2.12797 -0.00007 -0.00057 -0.00019 -0.00076 2.12720 A23 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A24 2.03200 0.00008 0.00139 -0.00019 0.00120 2.03320 D1 -3.14059 -0.00005 0.00017 -0.00213 -0.00197 3.14063 D2 0.01924 -0.00007 -0.00164 -0.00244 -0.00408 0.01516 D3 -0.00541 -0.00002 -0.00128 0.00033 -0.00096 -0.00637 D4 -3.12877 -0.00004 -0.00309 0.00002 -0.00307 -3.13184 D5 -2.14968 0.00019 0.01077 0.01402 0.02479 -2.12490 D6 -0.10333 -0.00002 0.00743 0.01171 0.01914 -0.08419 D7 2.03044 0.00009 0.00922 0.01292 0.02215 2.05259 D8 1.00959 0.00018 0.00907 0.01371 0.02278 1.03236 D9 3.05594 -0.00003 0.00573 0.01140 0.01713 3.07308 D10 -1.09347 0.00007 0.00753 0.01262 0.02014 -1.07333 D11 -1.02117 0.00006 0.00074 0.00110 0.00184 -1.01933 D12 1.00547 -0.00006 -0.00204 -0.00039 -0.00243 1.00304 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 -1.11495 -0.00011 -0.00278 -0.00149 -0.00427 -1.11922 D16 1.02117 -0.00006 -0.00074 -0.00110 -0.00184 1.01933 D17 1.11495 0.00011 0.00278 0.00149 0.00427 1.11922 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00547 0.00006 0.00204 0.00039 0.00243 -1.00304 D20 1.09347 -0.00007 -0.00753 -0.01262 -0.02014 1.07333 D21 -2.03044 -0.00009 -0.00922 -0.01292 -0.02215 -2.05259 D22 -1.00959 -0.00018 -0.00907 -0.01371 -0.02278 -1.03236 D23 2.14968 -0.00019 -0.01077 -0.01402 -0.02479 2.12490 D24 -3.05594 0.00003 -0.00573 -0.01140 -0.01713 -3.07308 D25 0.10333 0.00002 -0.00743 -0.01171 -0.01914 0.08419 D26 3.12877 0.00004 0.00309 -0.00002 0.00307 3.13184 D27 -0.01924 0.00007 0.00164 0.00244 0.00408 -0.01516 D28 0.00541 0.00002 0.00128 -0.00033 0.00096 0.00637 D29 3.14059 0.00005 -0.00017 0.00213 0.00197 -3.14063 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032222 0.001800 NO RMS Displacement 0.011754 0.001200 NO Predicted change in Energy=-1.725340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993929 0.224555 -0.138425 2 1 0 3.023958 1.312618 -0.126916 3 1 0 3.919676 -0.283298 -0.395698 4 6 0 1.879918 -0.447313 0.154131 5 1 0 1.899133 -1.538759 0.128132 6 6 0 0.557575 0.175058 0.507849 7 1 0 0.236819 -0.169941 1.501607 8 1 0 0.666223 1.265763 0.573875 9 6 0 -0.557575 -0.175058 -0.507849 10 1 0 -0.236819 0.169941 -1.501607 11 1 0 -0.666223 -1.265763 -0.573875 12 6 0 -1.879918 0.447313 -0.154131 13 1 0 -1.899133 1.538759 -0.128132 14 6 0 -2.993929 -0.224555 0.138425 15 1 0 -3.919676 0.283298 0.395698 16 1 0 -3.023958 -1.312618 0.126916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088538 0.000000 3 H 1.086790 1.849730 0.000000 4 C 1.333422 2.117822 2.118920 0.000000 5 H 2.092584 3.075814 2.435811 1.091925 0.000000 6 C 2.521099 2.789267 3.511439 1.503680 2.209328 7 H 3.232180 3.552212 4.144400 2.142989 2.554092 8 H 2.647584 2.460125 3.731570 2.140997 3.095819 9 C 3.592958 3.896879 4.479963 2.540416 2.880897 10 H 3.506990 3.718622 4.324917 2.757362 3.184022 11 H 3.975849 4.523854 4.693341 2.771766 2.673648 12 C 4.878960 4.979708 5.850422 3.877080 4.278479 13 H 5.066487 4.928282 6.103279 4.278479 4.895265 14 C 6.011055 6.216773 6.934455 4.878960 5.066487 15 H 6.934455 7.038940 7.899543 5.850422 6.103279 16 H 6.216773 6.597998 7.038940 4.979708 4.928282 6 7 8 9 10 6 C 0.000000 7 H 1.099756 0.000000 8 H 1.098090 1.762475 0.000000 9 C 1.548478 2.160787 2.178021 0.000000 10 H 2.160787 3.059272 2.514744 1.099756 0.000000 11 H 2.178021 2.514744 3.082428 1.098090 1.762475 12 C 2.540416 2.757362 2.771766 1.503680 2.142989 13 H 2.880897 3.184022 2.673648 2.209328 2.554092 14 C 3.592958 3.506990 3.975849 2.521099 3.232180 15 H 4.479963 4.324917 4.693341 3.511439 4.144400 16 H 3.896879 3.718622 4.523854 2.789267 3.552212 11 12 13 14 15 11 H 0.000000 12 C 2.140997 0.000000 13 H 3.095819 1.091925 0.000000 14 C 2.647584 1.333422 2.092584 0.000000 15 H 3.731570 2.118920 2.435811 1.086790 0.000000 16 H 2.460125 2.117822 3.075814 1.088538 1.849730 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993929 0.224555 -0.138425 2 1 0 3.023958 1.312618 -0.126916 3 1 0 3.919676 -0.283298 -0.395698 4 6 0 1.879918 -0.447313 0.154131 5 1 0 1.899133 -1.538759 0.128132 6 6 0 0.557575 0.175058 0.507849 7 1 0 0.236819 -0.169941 1.501607 8 1 0 0.666223 1.265763 0.573875 9 6 0 -0.557575 -0.175058 -0.507849 10 1 0 -0.236819 0.169941 -1.501607 11 1 0 -0.666223 -1.265763 -0.573875 12 6 0 -1.879918 0.447313 -0.154131 13 1 0 -1.899133 1.538759 -0.128132 14 6 0 -2.993929 -0.224555 0.138425 15 1 0 -3.919676 0.283298 0.395698 16 1 0 -3.023958 -1.312618 0.126916 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1761079 1.3373775 1.3176629 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5459240171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000105 -0.000183 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706160 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029797 0.000152069 0.000068717 2 1 0.000049514 -0.000003861 -0.000032560 3 1 0.000037292 -0.000000012 0.000016757 4 6 0.000198884 -0.000253038 -0.000148432 5 1 -0.000116634 0.000031578 -0.000018780 6 6 -0.000324862 0.000229975 0.000264539 7 1 0.000067824 -0.000001231 -0.000049557 8 1 0.000021711 -0.000069959 -0.000081568 9 6 0.000324862 -0.000229975 -0.000264539 10 1 -0.000067824 0.000001231 0.000049557 11 1 -0.000021711 0.000069959 0.000081568 12 6 -0.000198884 0.000253038 0.000148432 13 1 0.000116634 -0.000031578 0.000018780 14 6 -0.000029797 -0.000152069 -0.000068717 15 1 -0.000037292 0.000000012 -0.000016757 16 1 -0.000049514 0.000003861 0.000032560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324862 RMS 0.000132599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231979 RMS 0.000064526 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= -2.02D-05 DEPred=-1.73D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 5.6819D-01 2.2482D-01 Trust test= 1.17D+00 RLast= 7.49D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00322 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04030 0.05393 0.05424 0.09187 0.09334 Eigenvalues --- 0.12842 0.12908 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16886 0.21790 0.21943 Eigenvalues --- 0.22000 0.22040 0.27146 0.31463 0.33674 Eigenvalues --- 0.35280 0.35331 0.35425 0.35812 0.36367 Eigenvalues --- 0.36526 0.36648 0.36756 0.36807 0.37466 Eigenvalues --- 0.62902 0.69589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.08268488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36122 -0.48889 0.12767 Iteration 1 RMS(Cart)= 0.00606894 RMS(Int)= 0.00001232 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 3.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R2 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R4 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R5 2.84154 0.00023 -0.00012 0.00036 0.00024 2.84178 R6 2.07824 -0.00006 0.00011 -0.00003 0.00007 2.07831 R7 2.07509 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R8 2.92620 0.00001 -0.00045 -0.00032 -0.00076 2.92544 R9 2.07824 -0.00006 0.00011 -0.00003 0.00007 2.07831 R10 2.07509 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R11 2.84154 0.00023 -0.00012 0.00036 0.00024 2.84178 R12 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R13 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R14 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 A1 2.03320 -0.00005 0.00009 -0.00015 -0.00006 2.03314 A2 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A3 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A4 2.07570 0.00011 -0.00044 0.00067 0.00024 2.07594 A5 2.18678 0.00000 0.00040 -0.00029 0.00011 2.18689 A6 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A7 1.91687 -0.00001 -0.00011 -0.00047 -0.00057 1.91630 A8 1.91585 -0.00001 -0.00031 0.00010 -0.00022 1.91564 A9 1.96647 -0.00005 0.00095 -0.00078 0.00017 1.96664 A10 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A11 1.88782 0.00003 0.00001 0.00042 0.00043 1.88825 A12 1.91270 0.00002 0.00016 0.00012 0.00028 1.91298 A13 1.88782 0.00003 0.00001 0.00042 0.00043 1.88825 A14 1.91270 0.00002 0.00016 0.00012 0.00028 1.91298 A15 1.96647 -0.00005 0.00095 -0.00078 0.00017 1.96664 A16 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A17 1.91687 -0.00001 -0.00011 -0.00047 -0.00057 1.91630 A18 1.91585 -0.00001 -0.00031 0.00010 -0.00022 1.91564 A19 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A20 2.18678 0.00000 0.00040 -0.00029 0.00011 2.18689 A21 2.07570 0.00011 -0.00044 0.00067 0.00024 2.07594 A22 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A24 2.03320 -0.00005 0.00009 -0.00015 -0.00006 2.03314 D1 3.14063 0.00000 -0.00075 0.00086 0.00011 3.14073 D2 0.01516 -0.00003 -0.00107 -0.00111 -0.00218 0.01298 D3 -0.00637 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D4 -3.13184 -0.00003 -0.00035 -0.00230 -0.00264 -3.13448 D5 -2.12490 0.00004 0.00629 0.00590 0.01219 -2.11271 D6 -0.08419 0.00006 0.00508 0.00653 0.01161 -0.07258 D7 2.05259 0.00005 0.00572 0.00621 0.01193 2.06452 D8 1.03236 0.00002 0.00599 0.00398 0.00996 1.04233 D9 3.07308 0.00003 0.00477 0.00461 0.00938 3.08246 D10 -1.07333 0.00002 0.00542 0.00429 0.00971 -1.06362 D11 -1.01933 -0.00003 0.00048 -0.00080 -0.00032 -1.01965 D12 1.00304 0.00002 -0.00037 0.00033 -0.00004 1.00300 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 -1.11922 0.00005 -0.00086 0.00113 0.00027 -1.11895 D16 1.01933 0.00003 -0.00048 0.00080 0.00032 1.01965 D17 1.11922 -0.00005 0.00086 -0.00113 -0.00027 1.11895 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00304 -0.00002 0.00037 -0.00033 0.00004 -1.00300 D20 1.07333 -0.00002 -0.00542 -0.00429 -0.00971 1.06362 D21 -2.05259 -0.00005 -0.00572 -0.00621 -0.01193 -2.06452 D22 -1.03236 -0.00002 -0.00599 -0.00398 -0.00996 -1.04233 D23 2.12490 -0.00004 -0.00629 -0.00590 -0.01219 2.11271 D24 -3.07308 -0.00003 -0.00477 -0.00461 -0.00938 -3.08246 D25 0.08419 -0.00006 -0.00508 -0.00653 -0.01161 0.07258 D26 3.13184 0.00003 0.00035 0.00230 0.00264 3.13448 D27 -0.01516 0.00003 0.00107 0.00111 0.00218 -0.01298 D28 0.00637 0.00001 0.00003 0.00033 0.00036 0.00672 D29 -3.14063 0.00000 0.00075 -0.00086 -0.00011 -3.14073 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016022 0.001800 NO RMS Displacement 0.006067 0.001200 NO Predicted change in Energy=-2.442108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996890 0.225023 -0.136431 2 1 0 3.029402 1.312932 -0.120346 3 1 0 3.922340 -0.283870 -0.392681 4 6 0 1.880654 -0.445908 0.150036 5 1 0 1.897582 -1.537256 0.119654 6 6 0 0.559003 0.177448 0.505135 7 1 0 0.242140 -0.163460 1.501592 8 1 0 0.667628 1.268416 0.566272 9 6 0 -0.559003 -0.177448 -0.505135 10 1 0 -0.242140 0.163460 -1.501592 11 1 0 -0.667628 -1.268416 -0.566272 12 6 0 -1.880654 0.445908 -0.150036 13 1 0 -1.897582 1.537256 -0.119654 14 6 0 -2.996890 -0.225023 0.136431 15 1 0 -3.922340 0.283870 0.392681 16 1 0 -3.029402 -1.312932 0.120346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088513 0.000000 3 H 1.086781 1.849670 0.000000 4 C 1.333490 2.118076 2.118792 0.000000 5 H 2.092770 3.076067 2.435797 1.091902 0.000000 6 C 2.521342 2.789878 3.511541 1.503805 2.209207 7 H 3.228418 3.546723 4.140850 2.142710 2.556864 8 H 2.647248 2.459960 3.731265 2.140932 3.095812 9 C 3.597541 3.904606 4.484017 2.540324 2.876499 10 H 3.515505 3.732575 4.332745 2.757800 3.177937 11 H 3.980429 4.531031 4.697581 2.771887 2.668907 12 C 4.882562 4.986108 5.853733 3.877218 4.275598 13 H 5.067356 4.932088 6.104304 4.275598 4.890108 14 C 6.016843 6.224744 6.939681 4.882562 5.067356 15 H 6.939681 7.046197 7.904311 5.853733 6.104304 16 H 6.224744 6.607739 7.046197 4.986108 4.932088 6 7 8 9 10 6 C 0.000000 7 H 1.099794 0.000000 8 H 1.098066 1.762422 0.000000 9 C 1.548074 2.160782 2.177856 0.000000 10 H 2.160782 3.059496 2.514888 1.099794 0.000000 11 H 2.177856 2.514888 3.082382 1.098066 1.762422 12 C 2.540324 2.757800 2.771887 1.503805 2.142710 13 H 2.876499 3.177937 2.668907 2.209207 2.556864 14 C 3.597541 3.515505 3.980429 2.521342 3.228418 15 H 4.484017 4.332745 4.697581 3.511541 4.140850 16 H 3.904606 3.732575 4.531031 2.789878 3.546723 11 12 13 14 15 11 H 0.000000 12 C 2.140932 0.000000 13 H 3.095812 1.091902 0.000000 14 C 2.647248 1.333490 2.092770 0.000000 15 H 3.731265 2.118792 2.435797 1.086781 0.000000 16 H 2.459960 2.118076 3.076067 1.088513 1.849670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996890 0.225023 -0.136431 2 1 0 3.029402 1.312932 -0.120346 3 1 0 3.922340 -0.283870 -0.392681 4 6 0 1.880654 -0.445908 0.150036 5 1 0 1.897582 -1.537256 0.119654 6 6 0 0.559003 0.177448 0.505135 7 1 0 0.242140 -0.163460 1.501592 8 1 0 0.667628 1.268416 0.566272 9 6 0 -0.559003 -0.177448 -0.505135 10 1 0 -0.242140 0.163460 -1.501592 11 1 0 -0.667628 -1.268416 -0.566272 12 6 0 -1.880654 0.445908 -0.150036 13 1 0 -1.897582 1.537256 -0.119654 14 6 0 -2.996890 -0.225023 0.136431 15 1 0 -3.922340 0.283870 0.392681 16 1 0 -3.029402 -1.312932 0.120346 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494806 1.3356550 1.3154583 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5126952025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -0.000084 -0.000106 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611709814 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029169 0.000044547 0.000062258 2 1 0.000024286 0.000003272 -0.000021710 3 1 0.000041404 0.000005986 -0.000026502 4 6 0.000224082 -0.000128309 -0.000050462 5 1 -0.000080703 0.000015118 -0.000009667 6 6 -0.000174556 0.000184337 0.000221460 7 1 0.000032005 -0.000017450 -0.000054260 8 1 0.000014745 -0.000052035 -0.000056594 9 6 0.000174556 -0.000184337 -0.000221460 10 1 -0.000032005 0.000017450 0.000054260 11 1 -0.000014745 0.000052035 0.000056594 12 6 -0.000224082 0.000128309 0.000050462 13 1 0.000080703 -0.000015118 0.000009667 14 6 0.000029169 -0.000044547 -0.000062258 15 1 -0.000041404 -0.000005986 0.000026502 16 1 -0.000024286 -0.000003272 0.000021710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224082 RMS 0.000093583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193446 RMS 0.000045782 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.65D-06 DEPred=-2.44D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.6819D-01 1.1389D-01 Trust test= 1.50D+00 RLast= 3.80D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01749 Eigenvalues --- 0.03141 0.03198 0.03198 0.03296 0.04026 Eigenvalues --- 0.04028 0.05312 0.05392 0.09198 0.09338 Eigenvalues --- 0.12843 0.12904 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16135 0.21745 0.21943 Eigenvalues --- 0.22000 0.22063 0.27470 0.31463 0.32422 Eigenvalues --- 0.35096 0.35331 0.35425 0.35445 0.36367 Eigenvalues --- 0.36415 0.36648 0.36706 0.36807 0.37785 Eigenvalues --- 0.62902 0.68571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.17576614D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48191 -0.43063 -0.15909 0.10781 Iteration 1 RMS(Cart)= 0.00292895 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R3 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51995 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84178 0.00019 0.00062 0.00013 0.00074 2.84252 R6 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92544 0.00009 0.00007 0.00010 0.00016 2.92560 R9 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84178 0.00019 0.00062 0.00013 0.00074 2.84252 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -0.00027 0.00002 2.51995 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 A1 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03287 A2 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A3 2.12689 0.00002 -0.00007 0.00014 0.00006 2.12695 A4 2.07594 0.00008 0.00048 0.00012 0.00061 2.07654 A5 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A6 2.02028 -0.00008 -0.00057 -0.00004 -0.00061 2.01968 A7 1.91630 -0.00001 -0.00018 -0.00022 -0.00041 1.91589 A8 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A9 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A10 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 A11 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A12 1.91298 0.00000 0.00013 -0.00003 0.00009 1.91307 A13 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A14 1.91298 0.00000 0.00013 -0.00003 0.00009 1.91307 A15 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A16 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 A17 1.91630 -0.00001 -0.00018 -0.00022 -0.00041 1.91589 A18 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A19 2.02028 -0.00008 -0.00057 -0.00004 -0.00061 2.01968 A20 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A21 2.07594 0.00008 0.00048 0.00012 0.00061 2.07654 A22 2.12689 0.00002 -0.00007 0.00014 0.00006 2.12695 A23 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A24 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03287 D1 3.14073 -0.00002 -0.00008 -0.00073 -0.00082 3.13992 D2 0.01298 -0.00001 -0.00092 0.00019 -0.00073 0.01225 D3 -0.00672 0.00001 0.00005 0.00006 0.00011 -0.00661 D4 -3.13448 0.00002 -0.00079 0.00098 0.00020 -3.13428 D5 -2.11271 0.00000 0.00490 0.00033 0.00522 -2.10749 D6 -0.07258 0.00002 0.00502 0.00053 0.00555 -0.06703 D7 2.06452 0.00001 0.00496 0.00047 0.00543 2.06995 D8 1.04233 0.00001 0.00408 0.00122 0.00530 1.04762 D9 3.08246 0.00003 0.00420 0.00142 0.00563 3.08808 D10 -1.06362 0.00002 0.00414 0.00136 0.00550 -1.05812 D11 -1.01965 -0.00002 -0.00021 -0.00030 -0.00051 -1.02016 D12 1.00300 0.00002 0.00028 0.00001 0.00029 1.00328 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 -1.11895 0.00003 0.00049 0.00030 0.00080 -1.11815 D16 1.01965 0.00002 0.00021 0.00030 0.00051 1.02016 D17 1.11895 -0.00003 -0.00049 -0.00030 -0.00080 1.11815 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00300 -0.00002 -0.00028 -0.00001 -0.00029 -1.00328 D20 1.06362 -0.00002 -0.00414 -0.00136 -0.00550 1.05812 D21 -2.06452 -0.00001 -0.00496 -0.00047 -0.00543 -2.06995 D22 -1.04233 -0.00001 -0.00408 -0.00122 -0.00530 -1.04762 D23 2.11271 0.00000 -0.00490 -0.00033 -0.00522 2.10749 D24 -3.08246 -0.00003 -0.00420 -0.00142 -0.00563 -3.08808 D25 0.07258 -0.00002 -0.00502 -0.00053 -0.00555 0.06703 D26 3.13448 -0.00002 0.00079 -0.00098 -0.00020 3.13428 D27 -0.01298 0.00001 0.00092 -0.00019 0.00073 -0.01225 D28 0.00672 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 D29 -3.14073 0.00002 0.00008 0.00073 0.00082 -3.13992 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-7.202614D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998470 0.225221 -0.135158 2 1 0 3.032162 1.313055 -0.117021 3 1 0 3.923656 -0.283975 -0.392014 4 6 0 1.881241 -0.445245 0.148577 5 1 0 1.896378 -1.536510 0.115563 6 6 0 0.559575 0.178787 0.504094 7 1 0 0.244386 -0.160325 1.501606 8 1 0 0.668202 1.269811 0.562446 9 6 0 -0.559575 -0.178787 -0.504094 10 1 0 -0.244386 0.160325 -1.501606 11 1 0 -0.668202 -1.269811 -0.562446 12 6 0 -1.881241 0.445245 -0.148577 13 1 0 -1.896378 1.536510 -0.115563 14 6 0 -2.998470 -0.225221 0.135158 15 1 0 -3.923656 0.283975 0.392014 16 1 0 -3.032162 -1.313055 0.117021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849563 0.000000 4 C 1.333503 2.118202 2.118892 0.000000 5 H 2.093123 3.076381 2.436459 1.091869 0.000000 6 C 2.521707 2.790347 3.512007 1.504197 2.209126 7 H 3.226859 3.544361 4.139820 2.142699 2.558139 8 H 2.647257 2.460052 3.731383 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540584 2.873864 10 H 3.519589 3.739203 4.336032 2.758281 3.174485 11 H 3.982735 4.534567 4.699582 2.772206 2.666063 12 C 4.884687 4.989552 5.855583 3.877828 4.274053 13 H 5.067484 4.933603 6.104374 4.274053 4.886907 14 C 6.019905 6.228837 6.942419 4.884687 5.067484 15 H 6.942419 7.049931 7.906805 5.855583 6.104374 16 H 6.228837 6.612659 7.049931 4.989552 4.933603 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762648 0.000000 9 C 1.548160 2.160909 2.177930 0.000000 10 H 2.160909 3.059575 2.514774 1.099715 0.000000 11 H 2.177930 2.514774 3.082375 1.097970 1.762648 12 C 2.540584 2.758281 2.772206 1.504197 2.142699 13 H 2.873864 3.174485 2.666063 2.209126 2.558139 14 C 3.599864 3.519589 3.982735 2.521707 3.226859 15 H 4.485865 4.336032 4.699582 3.512007 4.139820 16 H 3.908452 3.739203 4.534567 2.790347 3.544361 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 3.095732 1.091869 0.000000 14 C 2.647257 1.333503 2.093123 0.000000 15 H 3.731383 2.118892 2.436459 1.086841 0.000000 16 H 2.460052 2.118202 3.076381 1.088507 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998470 0.225221 -0.135158 2 1 0 3.032162 1.313055 -0.117021 3 1 0 3.923656 -0.283975 -0.392014 4 6 0 1.881241 -0.445245 0.148577 5 1 0 1.896378 -1.536510 0.115563 6 6 0 0.559575 0.178787 0.504094 7 1 0 0.244386 -0.160325 1.501606 8 1 0 0.668202 1.269811 0.562446 9 6 0 -0.559575 -0.178787 -0.504094 10 1 0 -0.244386 0.160325 -1.501606 11 1 0 -0.668202 -1.269811 -0.562446 12 6 0 -1.881241 0.445245 -0.148577 13 1 0 -1.896378 1.536510 -0.115563 14 6 0 -2.998470 -0.225221 0.135158 15 1 0 -3.923656 0.283975 0.392014 16 1 0 -3.032162 -1.313055 0.117021 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792056 1.3346631 1.3142543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4826894523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as12713\3rd Year Comp\react_anti2_reopt_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 -0.000053 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710624 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013363 -0.000014760 -0.000008981 2 1 0.000002731 0.000004328 0.000004900 3 1 0.000008268 0.000006040 0.000004536 4 6 0.000017498 0.000006430 -0.000029260 5 1 -0.000007874 -0.000003175 0.000010272 6 6 -0.000011295 0.000012335 0.000033515 7 1 -0.000006957 0.000000197 -0.000002423 8 1 0.000002028 -0.000005038 -0.000006065 9 6 0.000011295 -0.000012335 -0.000033515 10 1 0.000006957 -0.000000197 0.000002423 11 1 -0.000002028 0.000005038 0.000006065 12 6 -0.000017498 -0.000006430 0.000029260 13 1 0.000007874 0.000003175 -0.000010272 14 6 0.000013363 0.000014760 0.000008981 15 1 -0.000008268 -0.000006040 -0.000004536 16 1 -0.000002731 -0.000004328 -0.000004900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033515 RMS 0.000012175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014931 RMS 0.000006098 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.10D-07 DEPred=-7.20D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01765 Eigenvalues --- 0.03140 0.03198 0.03198 0.03341 0.04028 Eigenvalues --- 0.04032 0.04840 0.05392 0.09212 0.09336 Eigenvalues --- 0.12841 0.12928 0.14615 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21585 0.21944 Eigenvalues --- 0.22000 0.22051 0.27187 0.30220 0.31463 Eigenvalues --- 0.35050 0.35331 0.35413 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36807 0.37859 Eigenvalues --- 0.62902 0.68103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.87170133D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89706 0.20371 -0.13160 0.02683 0.00400 Iteration 1 RMS(Cart)= 0.00007975 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R2 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R3 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R6 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R7 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R8 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R9 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R10 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R11 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A2 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A3 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A4 2.07654 0.00001 0.00007 0.00001 0.00009 2.07663 A5 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A6 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A7 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A8 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A9 1.96648 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A13 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A15 1.96648 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A18 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A19 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A20 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00001 0.00009 2.07663 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D2 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D3 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D4 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D5 -2.10749 0.00000 -0.00016 0.00006 -0.00009 -2.10758 D6 -0.06703 0.00001 -0.00005 0.00009 0.00003 -0.06699 D7 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D8 1.04762 -0.00001 -0.00031 0.00002 -0.00029 1.04733 D9 3.08808 0.00000 -0.00021 0.00004 -0.00017 3.08792 D10 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D11 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D12 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 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 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D16 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D17 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D20 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D21 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D22 -1.04762 0.00001 0.00031 -0.00002 0.00029 -1.04733 D23 2.10749 0.00000 0.00016 -0.00006 0.00009 2.10758 D24 -3.08808 0.00000 0.00021 -0.00004 0.00017 -3.08792 D25 0.06703 -0.00001 0.00005 -0.00009 -0.00003 0.06699 D26 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D27 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D28 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D29 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.477042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4751 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8654 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.977 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2996 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.719 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7725 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7471 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6708 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6522 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1971 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6111 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1971 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6111 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6708 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6522 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7725 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7471 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.719 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2996 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.977 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8654 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.659 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.904 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7017 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3789 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5812 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.7501 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.8403 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5995 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.0244 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.9342 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.626 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.451 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4838 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0652 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.451 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0652 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4838 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.626 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5995 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.0244 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.7501 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.9342 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.8403 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.5812 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7017 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.3789 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998470 0.225221 -0.135158 2 1 0 3.032162 1.313055 -0.117021 3 1 0 3.923656 -0.283975 -0.392014 4 6 0 1.881241 -0.445245 0.148577 5 1 0 1.896378 -1.536510 0.115563 6 6 0 0.559575 0.178787 0.504094 7 1 0 0.244386 -0.160325 1.501606 8 1 0 0.668202 1.269811 0.562446 9 6 0 -0.559575 -0.178787 -0.504094 10 1 0 -0.244386 0.160325 -1.501606 11 1 0 -0.668202 -1.269811 -0.562446 12 6 0 -1.881241 0.445245 -0.148577 13 1 0 -1.896378 1.536510 -0.115563 14 6 0 -2.998470 -0.225221 0.135158 15 1 0 -3.923656 0.283975 0.392014 16 1 0 -3.032162 -1.313055 0.117021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849563 0.000000 4 C 1.333503 2.118202 2.118892 0.000000 5 H 2.093123 3.076381 2.436459 1.091869 0.000000 6 C 2.521707 2.790347 3.512007 1.504197 2.209126 7 H 3.226859 3.544361 4.139820 2.142699 2.558139 8 H 2.647257 2.460052 3.731383 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540584 2.873864 10 H 3.519589 3.739203 4.336032 2.758281 3.174485 11 H 3.982735 4.534567 4.699582 2.772206 2.666063 12 C 4.884687 4.989552 5.855583 3.877828 4.274053 13 H 5.067484 4.933603 6.104374 4.274053 4.886907 14 C 6.019905 6.228837 6.942419 4.884687 5.067484 15 H 6.942419 7.049931 7.906805 5.855583 6.104374 16 H 6.228837 6.612659 7.049931 4.989552 4.933603 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762648 0.000000 9 C 1.548160 2.160909 2.177930 0.000000 10 H 2.160909 3.059575 2.514774 1.099715 0.000000 11 H 2.177930 2.514774 3.082375 1.097970 1.762648 12 C 2.540584 2.758281 2.772206 1.504197 2.142699 13 H 2.873864 3.174485 2.666063 2.209126 2.558139 14 C 3.599864 3.519589 3.982735 2.521707 3.226859 15 H 4.485865 4.336032 4.699582 3.512007 4.139820 16 H 3.908452 3.739203 4.534567 2.790347 3.544361 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 3.095732 1.091869 0.000000 14 C 2.647257 1.333503 2.093123 0.000000 15 H 3.731383 2.118892 2.436459 1.086841 0.000000 16 H 2.460052 2.118202 3.076381 1.088507 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998470 0.225221 -0.135158 2 1 0 3.032162 1.313055 -0.117021 3 1 0 3.923656 -0.283975 -0.392014 4 6 0 1.881241 -0.445245 0.148577 5 1 0 1.896378 -1.536510 0.115563 6 6 0 0.559575 0.178787 0.504094 7 1 0 0.244386 -0.160325 1.501606 8 1 0 0.668202 1.269811 0.562446 9 6 0 -0.559575 -0.178787 -0.504094 10 1 0 -0.244386 0.160325 -1.501606 11 1 0 -0.668202 -1.269811 -0.562446 12 6 0 -1.881241 0.445245 -0.148577 13 1 0 -1.896378 1.536510 -0.115563 14 6 0 -2.998470 -0.225221 0.135158 15 1 0 -3.923656 0.283975 0.392014 16 1 0 -3.032162 -1.313055 0.117021 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792056 1.3346631 1.3142543 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33673 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007053 0.368719 0.365374 0.685003 -0.047491 -0.032351 2 H 0.368719 0.574893 -0.043779 -0.035267 0.006120 -0.012404 3 H 0.365374 -0.043779 0.568448 -0.024692 -0.008205 0.004904 4 C 0.685003 -0.035267 -0.024692 4.770339 0.367101 0.388351 5 H -0.047491 0.006120 -0.008205 0.367101 0.610171 -0.056905 6 C -0.032351 -0.012404 0.004904 0.388351 -0.056905 5.054553 7 H 0.000816 0.000154 -0.000207 -0.032401 -0.001955 0.363115 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001591 0.000191 -0.000103 -0.041024 -0.002108 0.351914 10 H 0.001649 0.000066 -0.000051 0.000499 -0.000168 -0.043985 11 H 0.000083 0.000020 0.000005 -0.002063 0.004043 -0.038444 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041024 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002108 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.001649 0.000083 -0.000045 2 H 0.000154 0.007085 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032401 -0.037931 -0.041024 0.000499 -0.002063 0.003959 5 H -0.001955 0.005400 -0.002108 -0.000168 0.004043 0.000030 6 C 0.363115 0.367800 0.351914 -0.043985 -0.038444 -0.041024 7 H 0.596246 -0.035500 -0.043985 0.006297 -0.004588 0.000499 8 H -0.035500 0.597679 -0.038444 -0.004588 0.005349 -0.002063 9 C -0.043985 -0.038444 5.054553 0.363115 0.367800 0.388351 10 H 0.006297 -0.004588 0.363115 0.596246 -0.035500 -0.032401 11 H -0.004588 0.005349 0.367800 -0.035500 0.597679 -0.037931 12 C 0.000499 -0.002063 0.388351 -0.032401 -0.037931 4.770339 13 H -0.000168 0.004043 -0.056905 -0.001955 0.005400 0.367101 14 C 0.001649 0.000083 -0.032351 0.000816 -0.006769 0.685003 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024692 16 H 0.000066 0.000020 -0.012404 0.000154 0.007085 -0.035267 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002108 -0.001591 -0.000103 0.000191 7 H -0.000168 0.001649 -0.000051 0.000066 8 H 0.004043 0.000083 0.000005 0.000020 9 C -0.056905 -0.032351 0.004904 -0.012404 10 H -0.001955 0.000816 -0.000207 0.000154 11 H 0.005400 -0.006769 0.000054 0.007085 12 C 0.367101 0.685003 -0.024692 -0.035267 13 H 0.610171 -0.047491 -0.008205 0.006120 14 C -0.047491 5.007053 0.365374 0.368719 15 H -0.008205 0.365374 0.568448 -0.043779 16 H 0.006120 0.368719 -0.043779 0.574893 Mulliken charges: 1 1 C -0.340448 2 H 0.134210 3 H 0.138250 4 C -0.041852 5 H 0.123961 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.301914 10 H 0.150014 11 H 0.137778 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.138250 16 H 0.134210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 14 C -0.067987 Electronic spatial extent (au): = 926.3301 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= -38.3817 YY= -35.7641 ZZ= -40.5723 XY= -0.0850 XZ= -1.1490 YZ= -0.1008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4752 ZZ= -2.3329 XY= -0.0850 XZ= -1.1490 YZ= -0.1008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4931 YYYY= -100.1653 ZZZZ= -84.1718 XXXY= -8.2025 XXXZ= -27.8691 YYYX= -0.5428 YYYZ= -0.9708 ZZZX= 0.2790 ZZZY= -2.0643 XXYY= -187.2950 XXZZ= -215.8081 YYZZ= -33.3343 XXYZ= 1.7439 YYXZ= -0.3290 ZZXY= -0.8991 N-N= 2.114826894523D+02 E-N=-9.649319211710D+02 KE= 2.322230531976D+02 Symmetry AG KE= 1.176806061915D+02 Symmetry AU KE= 1.145424470061D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H10|AS12713|09-N ov-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||react_anti2_reopt_631Gd||0,1|C,2.998469808,0.2252208517,-0.135157 6952|H,3.0321623535,1.3130548134,-0.1170207293|H,3.9236555653,-0.28397 46664,-0.3920140401|C,1.8812412837,-0.4452449204,0.1485773176|H,1.8963 778874,-1.5365097163,0.115563306|C,0.5595753691,0.1787865556,0.5040936 02|H,0.2443864938,-0.1603249856,1.5016062079|H,0.6682018337,1.26981086 83,0.5624461108|C,-0.5595753691,-0.1787865556,-0.504093602|H,-0.244386 4938,0.1603249856,-1.5016062079|H,-0.6682018337,-1.2698108683,-0.56244 61108|C,-1.8812412837,0.4452449204,-0.1485773176|H,-1.8963778874,1.536 5097163,-0.115563306|C,-2.998469808,-0.2252208517,0.1351576952|H,-3.92 36555653,0.2839746664,0.3920140401|H,-3.0321623535,-1.3130548134,0.117 0207293||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.61 1e-009|RMSF=1.218e-005|Dipole=0.,0.,0.|Quadrupole=-0.1057969,1.8402805 ,-1.7344835,-0.0631854,-0.8542818,-0.0749215|PG=CI [X(C6H10)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:59:31 2015.