Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5376. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE 3.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine --------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.25669 1.51161 -0.10996 C -0.49957 2.13741 -0.98598 H 1.32807 1.53745 -0.21502 H -0.07953 2.68083 -1.81072 H -1.57193 2.13067 -0.91698 C -0.25669 0.73169 1.07457 H -1.34162 0.73583 1.07921 H 0.07523 1.21152 1.99167 C -0.25669 -1.51161 -0.10996 C 0.49957 -2.13741 -0.98598 H -1.32807 -1.53745 -0.21502 H 0.07953 -2.68083 -1.81072 H 1.57193 -2.13067 -0.91698 C 0.25669 -0.73169 1.07457 H 1.34162 -0.73583 1.07921 H -0.07523 -1.21152 1.99167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 estimate D2E/DX2 ! ! R2 R(1,3) 1.0768 estimate D2E/DX2 ! ! R3 R(1,6) 1.5083 estimate D2E/DX2 ! ! R4 R(2,4) 1.0733 estimate D2E/DX2 ! ! R5 R(2,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.087 estimate D2E/DX2 ! ! R8 R(6,14) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.3157 estimate D2E/DX2 ! ! R10 R(9,11) 1.0768 estimate D2E/DX2 ! ! R11 R(9,14) 1.5083 estimate D2E/DX2 ! ! R12 R(10,12) 1.0733 estimate D2E/DX2 ! ! R13 R(10,13) 1.0746 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7048 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.9751 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.3201 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8382 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8622 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.2994 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9836 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.2942 estimate D2E/DX2 ! ! A9 A(1,6,14) 112.0405 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4615 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.5498 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.389 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7048 estimate D2E/DX2 ! ! A14 A(10,9,14) 124.9751 estimate D2E/DX2 ! ! A15 A(11,9,14) 115.3201 estimate D2E/DX2 ! ! A16 A(9,10,12) 121.8382 estimate D2E/DX2 ! ! A17 A(9,10,13) 121.8622 estimate D2E/DX2 ! ! A18 A(12,10,13) 116.2994 estimate D2E/DX2 ! ! A19 A(6,14,9) 112.0405 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.5498 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.389 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.9836 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.2942 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.4615 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.1143 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.7199 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.8392 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.3266 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 1.8382 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -115.9106 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 123.9356 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -178.2065 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 64.0447 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -56.1091 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -64.1695 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 58.1753 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 175.1506 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 58.1753 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -179.4799 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -62.5046 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 175.1506 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -62.5046 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 54.4707 estimate D2E/DX2 ! ! D20 D(11,9,10,12) -0.1143 estimate D2E/DX2 ! ! D21 D(11,9,10,13) 179.7199 estimate D2E/DX2 ! ! D22 D(14,9,10,12) 179.8392 estimate D2E/DX2 ! ! D23 D(14,9,10,13) -0.3266 estimate D2E/DX2 ! ! D24 D(10,9,14,6) 123.9356 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 1.8382 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -115.9106 estimate D2E/DX2 ! ! D27 D(11,9,14,6) -56.1091 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -178.2065 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 64.0447 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 0.256688 1.511614 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537451 -0.215015 4 1 0 -0.079532 2.680833 -1.810717 5 1 0 -1.571925 2.130665 -0.916981 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537451 -0.215015 12 1 0 0.079532 -2.680833 -1.810717 13 1 0 1.571925 -2.130665 -0.916981 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315661 0.000000 3 H 1.076828 2.072341 0.000000 4 H 2.091101 1.073283 2.415558 0.000000 5 H 2.092448 1.074592 3.042139 1.824469 0.000000 6 C 1.508290 2.506172 2.196299 3.486463 2.766451 7 H 2.137882 2.634099 3.073245 3.705076 2.446098 8 H 2.130686 3.170814 2.558380 4.079337 3.466727 9 C 3.066507 3.760557 3.437918 4.527757 3.955671 10 C 3.760557 4.390033 3.845178 4.922503 4.744716 11 H 3.437918 3.845178 4.063259 4.679639 3.742632 12 H 4.527757 4.922503 4.679639 5.364025 5.164938 13 H 3.955671 4.744716 3.742632 5.164938 5.295538 14 C 2.536834 3.612415 2.821329 4.481435 3.937409 15 H 2.764450 3.988794 2.615913 4.695202 4.548658 16 H 3.455787 4.501311 3.794146 5.441378 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086958 1.751090 0.000000 9 C 2.536834 2.764450 3.455787 0.000000 10 C 3.612415 3.988794 4.501311 1.315661 0.000000 11 H 2.821329 2.615913 3.794146 1.076828 2.072341 12 H 4.481435 4.695202 5.441378 2.091101 1.073283 13 H 3.937409 4.548658 4.676598 2.092448 1.074592 14 C 1.550822 2.169842 2.156403 1.508290 2.506172 15 H 2.169842 3.060313 2.495695 2.137882 2.634099 16 H 2.156403 2.495695 2.427707 2.130686 3.170814 11 12 13 14 15 11 H 0.000000 12 H 2.415558 0.000000 13 H 3.042139 1.824469 0.000000 14 C 2.196299 3.486463 2.766451 0.000000 15 H 3.073245 3.705076 2.446098 1.084947 0.000000 16 H 2.558380 4.079337 3.466727 1.086958 1.751090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 6 0 -0.499572 2.137411 -0.985977 3 1 0 1.328067 1.537451 -0.215015 4 1 0 -0.079532 2.680833 -1.810717 5 1 0 -1.571925 2.130665 -0.916981 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079211 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 6 0 0.499572 -2.137411 -0.985977 11 1 0 -1.328067 -1.537451 -0.215015 12 1 0 0.079532 -2.680833 -1.810717 13 1 0 1.571925 -2.130665 -0.916981 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079211 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446569 2.1866102 1.7839109 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382736254 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 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608530454 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17975 -10.17974 -10.16735 Alpha occ. eigenvalues -- -10.16735 -0.81021 -0.76656 -0.71253 -0.63020 Alpha occ. eigenvalues -- -0.55489 -0.55253 -0.46845 -0.45750 -0.43190 Alpha occ. eigenvalues -- -0.43001 -0.39516 -0.36990 -0.35443 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25226 -0.25084 Alpha virt. eigenvalues -- 0.02963 0.03181 0.11461 0.11643 0.13432 Alpha virt. eigenvalues -- 0.14773 0.15775 0.17840 0.18517 0.19581 Alpha virt. eigenvalues -- 0.19852 0.20364 0.23873 0.29404 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39079 0.48913 0.49283 0.51607 Alpha virt. eigenvalues -- 0.53756 0.53779 0.58477 0.62044 0.63269 Alpha virt. eigenvalues -- 0.65863 0.66187 0.68780 0.68808 0.71674 Alpha virt. eigenvalues -- 0.75680 0.77662 0.81315 0.86271 0.86397 Alpha virt. eigenvalues -- 0.86836 0.88985 0.90592 0.92552 0.93765 Alpha virt. eigenvalues -- 0.95164 0.96171 0.99101 0.99548 1.11883 Alpha virt. eigenvalues -- 1.12334 1.17491 1.24866 1.33246 1.36262 Alpha virt. eigenvalues -- 1.38604 1.48142 1.49711 1.61342 1.63269 Alpha virt. eigenvalues -- 1.67990 1.71174 1.76378 1.86875 1.89633 Alpha virt. eigenvalues -- 1.90127 1.96646 1.99659 2.00471 2.03516 Alpha virt. eigenvalues -- 2.13809 2.17523 2.21715 2.24348 2.26908 Alpha virt. eigenvalues -- 2.34655 2.37856 2.46502 2.48197 2.52279 Alpha virt. eigenvalues -- 2.60263 2.61665 2.78685 2.81646 2.89448 Alpha virt. eigenvalues -- 2.91909 4.09941 4.16416 4.19591 4.36676 Alpha virt. eigenvalues -- 4.38874 4.51838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737524 0.697563 0.369079 -0.023836 -0.034889 0.400160 2 C 0.697563 4.993674 -0.048271 0.365812 0.370072 -0.033107 3 H 0.369079 -0.048271 0.614492 -0.009170 0.006736 -0.060779 4 H -0.023836 0.365812 -0.009170 0.571812 -0.046162 0.005537 5 H -0.034889 0.370072 0.006736 -0.046162 0.578659 -0.014285 6 C 0.400160 -0.033107 -0.060779 0.005537 -0.014285 5.063886 7 H -0.039294 -0.006834 0.005627 0.000044 0.007302 0.369604 8 H -0.035181 0.000450 -0.001325 -0.000230 0.000217 0.363076 9 C 0.002100 0.001584 -0.000606 -0.000030 -0.000019 -0.048093 10 C 0.001584 -0.000214 0.000304 0.000015 0.000009 -0.000998 11 H -0.000606 0.000304 0.000046 0.000001 0.000022 -0.001661 12 H -0.000030 0.000015 0.000001 0.000000 0.000000 -0.000152 13 H -0.000019 0.000009 0.000022 0.000000 0.000000 0.000264 14 C -0.048093 -0.000998 -0.001661 -0.000152 0.000264 0.339667 15 H -0.005946 0.000194 0.004147 0.000004 0.000017 -0.037146 16 H 0.005062 -0.000107 -0.000050 0.000004 -0.000009 -0.036525 7 8 9 10 11 12 1 C -0.039294 -0.035181 0.002100 0.001584 -0.000606 -0.000030 2 C -0.006834 0.000450 0.001584 -0.000214 0.000304 0.000015 3 H 0.005627 -0.001325 -0.000606 0.000304 0.000046 0.000001 4 H 0.000044 -0.000230 -0.000030 0.000015 0.000001 0.000000 5 H 0.007302 0.000217 -0.000019 0.000009 0.000022 0.000000 6 C 0.369604 0.363076 -0.048093 -0.000998 -0.001661 -0.000152 7 H 0.595015 -0.034809 -0.005946 0.000194 0.004147 0.000004 8 H -0.034809 0.599558 0.005062 -0.000107 -0.000050 0.000004 9 C -0.005946 0.005062 4.737524 0.697563 0.369079 -0.023836 10 C 0.000194 -0.000107 0.697563 4.993674 -0.048271 0.365812 11 H 0.004147 -0.000050 0.369079 -0.048271 0.614492 -0.009170 12 H 0.000004 0.000004 -0.023836 0.365812 -0.009170 0.571812 13 H 0.000017 -0.000009 -0.034889 0.370072 0.006736 -0.046162 14 C -0.037146 -0.036525 0.400160 -0.033107 -0.060779 0.005537 15 H 0.005347 -0.002655 -0.039294 -0.006834 0.005627 0.000044 16 H -0.002655 -0.003045 -0.035181 0.000450 -0.001325 -0.000230 13 14 15 16 1 C -0.000019 -0.048093 -0.005946 0.005062 2 C 0.000009 -0.000998 0.000194 -0.000107 3 H 0.000022 -0.001661 0.004147 -0.000050 4 H 0.000000 -0.000152 0.000004 0.000004 5 H 0.000000 0.000264 0.000017 -0.000009 6 C 0.000264 0.339667 -0.037146 -0.036525 7 H 0.000017 -0.037146 0.005347 -0.002655 8 H -0.000009 -0.036525 -0.002655 -0.003045 9 C -0.034889 0.400160 -0.039294 -0.035181 10 C 0.370072 -0.033107 -0.006834 0.000450 11 H 0.006736 -0.060779 0.005627 -0.001325 12 H -0.046162 0.005537 0.000044 -0.000230 13 H 0.578659 -0.014285 0.007302 0.000217 14 C -0.014285 5.063886 0.369604 0.363076 15 H 0.007302 0.369604 0.595015 -0.034809 16 H 0.000217 0.363076 -0.034809 0.599558 Mulliken charges: 1 1 C -0.025179 2 C -0.340147 3 H 0.121408 4 H 0.136351 5 H 0.132065 6 C -0.309448 7 H 0.139381 8 H 0.145569 9 C -0.025179 10 C -0.340147 11 H 0.121408 12 H 0.136351 13 H 0.132065 14 C -0.309448 15 H 0.139381 16 H 0.145569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096228 2 C -0.071730 6 C -0.024498 9 C 0.096228 10 C -0.071730 14 C -0.024498 Electronic spatial extent (au): = 733.6357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4319 Tot= 0.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7564 YY= -40.3922 ZZ= -37.4089 XY= 0.3248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0961 YY= -2.5397 ZZ= 0.4436 XY= 0.3248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3300 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5774 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0945 XYZ= 0.4212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6550 YYYY= -679.7321 ZZZZ= -249.8986 XXXY= 34.9739 XXXZ= 0.0000 YYYX= 41.3324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5006 XXZZ= -62.2044 YYZZ= -134.9230 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5856 N-N= 2.187382736254D+02 E-N=-9.797445275430D+02 KE= 2.325022422249D+02 Symmetry A KE= 1.173237006292D+02 Symmetry B KE= 1.151785415957D+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 -0.000312256 -0.009588058 0.017419377 2 6 -0.005563529 0.005914571 -0.008500791 3 1 0.010267498 0.000423027 -0.001335194 4 1 0.003748755 0.005162459 -0.007801647 5 1 -0.009945362 -0.000057699 0.000728591 6 6 0.009242706 -0.004787193 -0.008534297 7 1 -0.008233578 0.000833121 0.000498787 8 1 0.001821949 0.003376810 0.007525173 9 6 0.000312256 0.009588058 0.017419377 10 6 0.005563529 -0.005914571 -0.008500791 11 1 -0.010267498 -0.000423027 -0.001335194 12 1 -0.003748755 -0.005162459 -0.007801647 13 1 0.009945362 0.000057699 0.000728591 14 6 -0.009242706 0.004787193 -0.008534297 15 1 0.008233578 -0.000833121 0.000498787 16 1 -0.001821949 -0.003376810 0.007525173 ------------------------------------------------------------------- Cartesian Forces: Max 0.017419377 RMS 0.006962169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022371186 RMS 0.005361702 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 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-4.37620791D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04024852 RMS(Int)= 0.00019722 Iteration 2 RMS(Cart)= 0.00027625 RMS(Int)= 0.00002569 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002569 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.02237 0.00000 0.03525 0.03525 2.52149 R2 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R3 2.85025 -0.00006 0.00000 -0.00018 -0.00018 2.85008 R4 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R5 2.03068 0.00997 0.00000 0.02688 0.02688 2.05757 R6 2.05025 0.00824 0.00000 0.02299 0.02299 2.07324 R7 2.05405 0.00840 0.00000 0.02358 0.02358 2.07763 R8 2.93063 0.00087 0.00000 0.00309 0.00309 2.93372 R9 2.48624 0.02237 0.00000 0.03525 0.03525 2.52149 R10 2.03491 0.01036 0.00000 0.02813 0.02813 2.06304 R11 2.85025 -0.00006 0.00000 -0.00018 -0.00018 2.85008 R12 2.02821 0.01008 0.00000 0.02705 0.02705 2.05526 R13 2.03068 0.00997 0.00000 0.02688 0.02688 2.05757 R14 2.05025 0.00824 0.00000 0.02299 0.02299 2.07324 R15 2.05405 0.00840 0.00000 0.02358 0.02358 2.07763 A1 2.08924 -0.00117 0.00000 -0.00584 -0.00584 2.08340 A2 2.18123 0.00160 0.00000 0.00712 0.00712 2.18834 A3 2.01272 -0.00042 0.00000 -0.00128 -0.00128 2.01144 A4 2.12648 0.00033 0.00000 0.00204 0.00204 2.12851 A5 2.12690 -0.00024 0.00000 -0.00145 -0.00145 2.12545 A6 2.02981 -0.00010 0.00000 -0.00058 -0.00058 2.02923 A7 1.91958 -0.00153 0.00000 -0.00488 -0.00498 1.91460 A8 1.90754 -0.00077 0.00000 -0.00108 -0.00107 1.90647 A9 1.95548 0.00409 0.00000 0.02143 0.02138 1.97685 A10 1.87556 0.00005 0.00000 -0.01071 -0.01074 1.86482 A11 1.91201 -0.00052 0.00000 0.00138 0.00133 1.91333 A12 1.89174 -0.00148 0.00000 -0.00752 -0.00755 1.88420 A13 2.08924 -0.00117 0.00000 -0.00584 -0.00584 2.08340 A14 2.18123 0.00160 0.00000 0.00712 0.00712 2.18834 A15 2.01272 -0.00042 0.00000 -0.00128 -0.00128 2.01144 A16 2.12648 0.00033 0.00000 0.00204 0.00204 2.12851 A17 2.12690 -0.00024 0.00000 -0.00145 -0.00145 2.12545 A18 2.02981 -0.00010 0.00000 -0.00058 -0.00058 2.02923 A19 1.95548 0.00409 0.00000 0.02143 0.02138 1.97685 A20 1.91201 -0.00052 0.00000 0.00138 0.00133 1.91333 A21 1.89174 -0.00148 0.00000 -0.00752 -0.00755 1.88420 A22 1.91958 -0.00153 0.00000 -0.00488 -0.00498 1.91460 A23 1.90754 -0.00077 0.00000 -0.00108 -0.00107 1.90647 A24 1.87556 0.00005 0.00000 -0.01071 -0.01074 1.86482 D1 -0.00200 -0.00002 0.00000 -0.00076 -0.00076 -0.00276 D2 3.13670 0.00004 0.00000 0.00077 0.00077 3.13748 D3 3.13879 0.00000 0.00000 0.00025 0.00025 3.13904 D4 -0.00570 0.00006 0.00000 0.00179 0.00178 -0.00392 D5 0.03208 -0.00077 0.00000 -0.00860 -0.00859 0.02349 D6 -2.02302 0.00052 0.00000 0.00792 0.00793 -2.01510 D7 2.16309 0.00027 0.00000 0.00436 0.00433 2.16742 D8 -3.11029 -0.00075 0.00000 -0.00763 -0.00762 -3.11791 D9 1.11779 0.00054 0.00000 0.00889 0.00890 1.12669 D10 -0.97929 0.00030 0.00000 0.00533 0.00531 -0.97398 D11 -1.11997 0.00004 0.00000 -0.01205 -0.01211 -1.13208 D12 1.01535 0.00049 0.00000 -0.00279 -0.00281 1.01254 D13 3.05695 -0.00058 0.00000 -0.01911 -0.01913 3.03782 D14 1.01535 0.00049 0.00000 -0.00279 -0.00281 1.01254 D15 -3.13252 0.00094 0.00000 0.00646 0.00650 -3.12601 D16 -1.09091 -0.00012 0.00000 -0.00986 -0.00982 -1.10073 D17 3.05695 -0.00058 0.00000 -0.01911 -0.01913 3.03782 D18 -1.09091 -0.00012 0.00000 -0.00986 -0.00982 -1.10073 D19 0.95069 -0.00119 0.00000 -0.02618 -0.02615 0.92454 D20 -0.00200 -0.00002 0.00000 -0.00076 -0.00076 -0.00276 D21 3.13670 0.00004 0.00000 0.00077 0.00077 3.13748 D22 3.13879 0.00000 0.00000 0.00025 0.00025 3.13904 D23 -0.00570 0.00006 0.00000 0.00179 0.00178 -0.00392 D24 2.16309 0.00027 0.00000 0.00436 0.00433 2.16742 D25 0.03208 -0.00077 0.00000 -0.00860 -0.00859 0.02349 D26 -2.02302 0.00052 0.00000 0.00792 0.00793 -2.01510 D27 -0.97929 0.00030 0.00000 0.00533 0.00531 -0.97398 D28 -3.11029 -0.00075 0.00000 -0.00763 -0.00762 -3.11791 D29 1.11779 0.00054 0.00000 0.00889 0.00890 1.12669 Item Value Threshold Converged? Maximum Force 0.022371 0.000015 NO RMS Force 0.005362 0.000010 NO Maximum Displacement 0.149689 0.000060 NO RMS Displacement 0.040285 0.000040 NO Predicted change in Energy=-2.217011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253503 1.539523 -0.106052 2 6 0 -0.510375 2.192289 -0.983995 3 1 0 1.339413 1.570474 -0.214108 4 1 0 -0.083871 2.760045 -1.807773 5 1 0 -1.597018 2.184761 -0.915626 6 6 0 -0.253868 0.733540 1.063401 7 1 0 -1.350902 0.743813 1.071451 8 1 0 0.076069 1.206406 1.999510 9 6 0 -0.253503 -1.539523 -0.106052 10 6 0 0.510375 -2.192289 -0.983995 11 1 0 -1.339413 -1.570474 -0.214108 12 1 0 0.083871 -2.760045 -1.807773 13 1 0 1.597018 -2.184761 -0.915626 14 6 0 0.253868 -0.733540 1.063401 15 1 0 1.350902 -0.743813 1.071451 16 1 0 -0.076069 -1.206406 1.999510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334315 0.000000 3 H 1.091712 2.097879 0.000000 4 H 2.121167 1.087595 2.445524 0.000000 5 H 2.120417 1.088818 3.080926 1.848375 0.000000 6 C 1.508196 2.526969 2.207042 3.518418 2.797613 7 H 2.143311 2.651307 3.094160 3.736374 2.466856 8 H 2.139122 3.196433 2.574624 4.115189 3.500631 9 C 3.120510 3.842290 3.495875 4.627193 4.041130 10 C 3.842290 4.501828 3.929175 5.055428 4.858430 11 H 3.495875 3.929175 4.128156 4.782212 3.828874 12 H 4.627193 5.055428 4.782212 5.522638 5.298341 13 H 4.041130 4.858430 3.828874 5.298341 5.412447 14 C 2.556255 3.651900 2.849372 4.534628 3.982312 15 H 2.793639 4.038552 2.647398 4.756630 4.606001 16 H 3.475937 4.543242 3.822926 5.498018 4.723485 6 7 8 9 10 6 C 0.000000 7 H 1.097111 0.000000 8 H 1.099437 1.763953 0.000000 9 C 2.556255 2.793639 3.475937 0.000000 10 C 3.651900 4.038552 4.543242 1.334315 0.000000 11 H 2.849372 2.647398 3.822926 1.091712 2.097879 12 H 4.534628 4.756630 5.498018 2.121167 1.087595 13 H 3.982312 4.606001 4.723485 2.120417 1.088818 14 C 1.552456 2.181266 2.161320 1.508196 2.526969 15 H 2.181266 3.084278 2.507956 2.143311 2.651307 16 H 2.161320 2.507956 2.417604 2.139122 3.196433 11 12 13 14 15 11 H 0.000000 12 H 2.445524 0.000000 13 H 3.080926 1.848375 0.000000 14 C 2.207042 3.518418 2.797613 0.000000 15 H 3.094160 3.736374 2.466856 1.097111 0.000000 16 H 2.574624 4.115189 3.500631 1.099437 1.763953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253750 1.539482 -0.104903 2 6 0 -0.510023 2.192371 -0.982846 3 1 0 1.339665 1.570259 -0.212959 4 1 0 -0.083428 2.760058 -1.806625 5 1 0 -1.596667 2.185017 -0.914477 6 6 0 -0.253750 0.733581 1.064550 7 1 0 -1.350782 0.744029 1.072600 8 1 0 0.076263 1.206394 2.000659 9 6 0 -0.253750 -1.539482 -0.104903 10 6 0 0.510023 -2.192371 -0.982846 11 1 0 -1.339665 -1.570259 -0.212959 12 1 0 0.083428 -2.760058 -1.806625 13 1 0 1.596667 -2.185017 -0.914477 14 6 0 0.253750 -0.733581 1.064550 15 1 0 1.350782 -0.744029 1.072600 16 1 0 -0.076263 -1.206394 2.000659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7726135 2.0975103 1.7297390 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5215163571 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= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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) = -234.610649611 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.001779435 -0.000430214 0.001030253 2 6 0.000974706 -0.000376982 0.000344177 3 1 -0.000034512 0.000396850 -0.000641170 4 1 0.000084486 -0.000235295 0.000552015 5 1 0.000289110 -0.000236774 0.000227778 6 6 0.001882005 -0.001024874 -0.002378621 7 1 -0.000483913 0.000165525 0.000321315 8 1 -0.000149884 -0.000010654 0.000544254 9 6 0.001779435 0.000430214 0.001030253 10 6 -0.000974706 0.000376982 0.000344177 11 1 0.000034512 -0.000396850 -0.000641170 12 1 -0.000084486 0.000235295 0.000552015 13 1 -0.000289110 0.000236774 0.000227778 14 6 -0.001882005 0.001024874 -0.002378621 15 1 0.000483913 -0.000165525 0.000321315 16 1 0.000149884 0.000010654 0.000544254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378621 RMS 0.000858434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001926870 RMS 0.000589810 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= -2.12D-03 DEPred=-2.22D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4361D-01 Trust test= 9.56D-01 RLast= 1.15D-01 DXMaxT set to 3.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03976 Eigenvalues --- 0.03978 0.05331 0.05387 0.09428 0.09432 Eigenvalues --- 0.12878 0.12901 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21668 0.21966 Eigenvalues --- 0.22000 0.22016 0.27518 0.31053 0.31523 Eigenvalues --- 0.34878 0.35167 0.35305 0.35403 0.36375 Eigenvalues --- 0.36380 0.36656 0.36704 0.36818 0.37729 Eigenvalues --- 0.63025 0.67050 RFO step: Lambda=-8.17998247D-05 EMin= 2.30320165D-03 Quartic linear search produced a step of -0.01711. Iteration 1 RMS(Cart)= 0.00717442 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ClnCor: largest displacement from symmetrization is 4.05D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52149 -0.00193 -0.00060 -0.00179 -0.00240 2.51909 R2 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06363 R3 2.85008 -0.00180 0.00000 -0.00562 -0.00562 2.84446 R4 2.05526 -0.00051 -0.00046 -0.00043 -0.00089 2.05436 R5 2.05757 -0.00027 -0.00046 0.00019 -0.00027 2.05730 R6 2.07324 0.00049 -0.00039 0.00214 0.00175 2.07499 R7 2.07763 0.00041 -0.00040 0.00196 0.00156 2.07919 R8 2.93372 -0.00191 -0.00005 -0.00671 -0.00676 2.92696 R9 2.52149 -0.00193 -0.00060 -0.00179 -0.00240 2.51909 R10 2.06304 0.00004 -0.00048 0.00107 0.00059 2.06363 R11 2.85008 -0.00180 0.00000 -0.00562 -0.00562 2.84446 R12 2.05526 -0.00051 -0.00046 -0.00043 -0.00089 2.05436 R13 2.05757 -0.00027 -0.00046 0.00019 -0.00027 2.05730 R14 2.07324 0.00049 -0.00039 0.00214 0.00175 2.07499 R15 2.07763 0.00041 -0.00040 0.00196 0.00156 2.07919 A1 2.08340 -0.00075 0.00010 -0.00482 -0.00472 2.07868 A2 2.18834 -0.00006 -0.00012 -0.00003 -0.00016 2.18819 A3 2.01144 0.00081 0.00002 0.00486 0.00488 2.01632 A4 2.12851 -0.00018 -0.00003 -0.00106 -0.00110 2.12741 A5 2.12545 -0.00026 0.00002 -0.00162 -0.00159 2.12385 A6 2.02923 0.00044 0.00001 0.00269 0.00269 2.03192 A7 1.91460 -0.00016 0.00009 0.00047 0.00055 1.91515 A8 1.90647 0.00002 0.00002 0.00104 0.00106 1.90754 A9 1.97685 0.00060 -0.00037 0.00439 0.00402 1.98087 A10 1.86482 -0.00011 0.00018 -0.00422 -0.00404 1.86078 A11 1.91333 -0.00006 -0.00002 0.00048 0.00045 1.91378 A12 1.88420 -0.00034 0.00013 -0.00271 -0.00258 1.88162 A13 2.08340 -0.00075 0.00010 -0.00482 -0.00472 2.07868 A14 2.18834 -0.00006 -0.00012 -0.00003 -0.00016 2.18819 A15 2.01144 0.00081 0.00002 0.00486 0.00488 2.01632 A16 2.12851 -0.00018 -0.00003 -0.00106 -0.00110 2.12741 A17 2.12545 -0.00026 0.00002 -0.00162 -0.00159 2.12385 A18 2.02923 0.00044 0.00001 0.00269 0.00269 2.03192 A19 1.97685 0.00060 -0.00037 0.00439 0.00402 1.98087 A20 1.91333 -0.00006 -0.00002 0.00048 0.00045 1.91378 A21 1.88420 -0.00034 0.00013 -0.00271 -0.00258 1.88162 A22 1.91460 -0.00016 0.00009 0.00047 0.00055 1.91515 A23 1.90647 0.00002 0.00002 0.00104 0.00106 1.90754 A24 1.86482 -0.00011 0.00018 -0.00422 -0.00404 1.86078 D1 -0.00276 -0.00010 0.00001 -0.00274 -0.00273 -0.00549 D2 3.13748 -0.00003 -0.00001 -0.00063 -0.00065 3.13683 D3 3.13904 -0.00013 0.00000 -0.00420 -0.00420 3.13483 D4 -0.00392 -0.00006 -0.00003 -0.00209 -0.00212 -0.00604 D5 0.02349 -0.00014 0.00015 -0.00262 -0.00248 0.02102 D6 -2.01510 0.00007 -0.00014 0.00160 0.00147 -2.01363 D7 2.16742 0.00009 -0.00007 0.00143 0.00136 2.16878 D8 -3.11791 -0.00016 0.00013 -0.00403 -0.00390 -3.12181 D9 1.12669 0.00005 -0.00015 0.00019 0.00004 1.12673 D10 -0.97398 0.00006 -0.00009 0.00002 -0.00007 -0.97405 D11 -1.13208 -0.00001 0.00021 -0.00622 -0.00602 -1.13810 D12 1.01254 0.00016 0.00005 -0.00218 -0.00213 1.01041 D13 3.03782 -0.00019 0.00033 -0.00845 -0.00812 3.02970 D14 1.01254 0.00016 0.00005 -0.00218 -0.00213 1.01041 D15 -3.12601 0.00033 -0.00011 0.00186 0.00175 -3.12426 D16 -1.10073 -0.00001 0.00017 -0.00440 -0.00423 -1.10497 D17 3.03782 -0.00019 0.00033 -0.00845 -0.00812 3.02970 D18 -1.10073 -0.00001 0.00017 -0.00440 -0.00423 -1.10497 D19 0.92454 -0.00036 0.00045 -0.01067 -0.01022 0.91432 D20 -0.00276 -0.00010 0.00001 -0.00274 -0.00273 -0.00549 D21 3.13748 -0.00003 -0.00001 -0.00063 -0.00065 3.13683 D22 3.13904 -0.00013 0.00000 -0.00420 -0.00420 3.13483 D23 -0.00392 -0.00006 -0.00003 -0.00209 -0.00212 -0.00604 D24 2.16742 0.00009 -0.00007 0.00143 0.00136 2.16878 D25 0.02349 -0.00014 0.00015 -0.00262 -0.00248 0.02102 D26 -2.01510 0.00007 -0.00014 0.00160 0.00147 -2.01363 D27 -0.97398 0.00006 -0.00009 0.00002 -0.00007 -0.97405 D28 -3.11791 -0.00016 0.00013 -0.00403 -0.00390 -3.12181 D29 1.12669 0.00005 -0.00015 0.00019 0.00004 1.12673 Item Value Threshold Converged? Maximum Force 0.001927 0.000015 NO RMS Force 0.000590 0.000010 NO Maximum Displacement 0.023002 0.000060 NO RMS Displacement 0.007159 0.000040 NO Predicted change in Energy=-4.187377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253594 1.542177 -0.105760 2 6 0 -0.509474 2.197591 -0.980503 3 1 0 1.339408 1.578918 -0.216093 4 1 0 -0.081821 2.772217 -1.798276 5 1 0 -1.595984 2.185997 -0.912878 6 6 0 -0.253175 0.731887 1.057130 7 1 0 -1.351119 0.742825 1.066091 8 1 0 0.073798 1.201064 1.997097 9 6 0 -0.253594 -1.542177 -0.105760 10 6 0 0.509474 -2.197591 -0.980503 11 1 0 -1.339408 -1.578918 -0.216093 12 1 0 0.081821 -2.772217 -1.798276 13 1 0 1.595984 -2.185997 -0.912878 14 6 0 0.253175 -0.731887 1.057130 15 1 0 1.351119 -0.742825 1.066091 16 1 0 -0.073798 -1.201064 1.997097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333048 0.000000 3 H 1.092024 2.094145 0.000000 4 H 2.118988 1.087122 2.438679 0.000000 5 H 2.118227 1.088674 3.077431 1.849398 0.000000 6 C 1.505223 2.523078 2.207913 3.513637 2.792580 7 H 2.141799 2.648255 3.095478 3.732847 2.461508 8 H 2.137917 3.193645 2.577354 4.110668 3.496601 9 C 3.125776 3.849222 3.505861 4.637683 4.043851 10 C 3.849222 4.511749 3.941463 5.071230 4.863473 11 H 3.505861 3.941463 4.141013 4.797625 3.837437 12 H 4.637683 5.071230 4.797625 5.546848 5.308751 13 H 4.043851 4.863473 3.837437 5.308751 5.413224 14 C 2.554150 3.649030 2.853213 4.532583 3.976729 15 H 2.792674 4.036879 2.652286 4.755358 4.602144 16 H 3.471968 4.539468 3.824090 5.494714 4.717752 6 7 8 9 10 6 C 0.000000 7 H 1.098035 0.000000 8 H 1.100262 1.762710 0.000000 9 C 2.554150 2.792674 3.471968 0.000000 10 C 3.649030 4.036879 4.539468 1.333048 0.000000 11 H 2.853213 2.652286 3.824090 1.092024 2.094145 12 H 4.532583 4.755358 5.494714 2.118988 1.087122 13 H 3.976729 4.602144 4.717752 2.118227 1.088674 14 C 1.548879 2.179132 2.156853 1.505223 2.523078 15 H 2.179132 3.083707 2.505399 2.141799 2.648255 16 H 2.156853 2.505399 2.406659 2.137917 3.193645 11 12 13 14 15 11 H 0.000000 12 H 2.438679 0.000000 13 H 3.077431 1.849398 0.000000 14 C 2.207913 3.513637 2.792580 0.000000 15 H 3.095478 3.732847 2.461508 1.098035 0.000000 16 H 2.577354 4.110668 3.496601 1.100262 1.762710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253310 1.542223 -0.104070 2 6 0 -0.509879 2.197497 -0.978813 3 1 0 1.339118 1.579165 -0.214404 4 1 0 -0.082332 2.772202 -1.796586 5 1 0 -1.596387 2.185703 -0.911189 6 6 0 -0.253310 0.731841 1.058819 7 1 0 -1.351256 0.742576 1.067780 8 1 0 0.073577 1.201078 1.998786 9 6 0 -0.253310 -1.542223 -0.104070 10 6 0 0.509879 -2.197497 -0.978813 11 1 0 -1.339118 -1.579165 -0.214404 12 1 0 0.082332 -2.772202 -1.796586 13 1 0 1.596387 -2.185703 -0.911189 14 6 0 0.253310 -0.731841 1.058819 15 1 0 1.351256 -0.742576 1.067780 16 1 0 -0.073577 -1.201078 1.998786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8132529 2.0902940 1.7283652 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6464180972 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=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) = -234.610699084 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000229803 -0.000135402 0.000467834 2 6 -0.000006419 0.000170085 -0.000222348 3 1 -0.000125779 0.000083609 -0.000147000 4 1 -0.000024777 -0.000129551 0.000181345 5 1 0.000156748 -0.000043015 0.000023275 6 6 0.000589810 -0.000203365 -0.000447441 7 1 -0.000009228 0.000101880 0.000078889 8 1 -0.000121297 0.000040691 0.000065445 9 6 0.000229803 0.000135402 0.000467834 10 6 0.000006419 -0.000170085 -0.000222348 11 1 0.000125779 -0.000083609 -0.000147000 12 1 0.000024777 0.000129551 0.000181345 13 1 -0.000156748 0.000043015 0.000023275 14 6 -0.000589810 0.000203365 -0.000447441 15 1 0.000009228 -0.000101880 0.000078889 16 1 0.000121297 -0.000040691 0.000065445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589810 RMS 0.000215722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340702 RMS 0.000118698 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.95D-05 DEPred=-4.19D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.7788D-01 8.2743D-02 Trust test= 1.18D+00 RLast= 2.76D-02 DXMaxT set to 3.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00656 0.00656 0.01715 0.01720 Eigenvalues --- 0.03195 0.03204 0.03204 0.03216 0.03946 Eigenvalues --- 0.03983 0.04842 0.05382 0.09466 0.09525 Eigenvalues --- 0.12807 0.12930 0.14624 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.20706 0.21961 Eigenvalues --- 0.22000 0.22053 0.27862 0.30396 0.31523 Eigenvalues --- 0.34994 0.35167 0.35354 0.35403 0.36380 Eigenvalues --- 0.36419 0.36656 0.36710 0.36818 0.37289 Eigenvalues --- 0.63025 0.67616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.47516275D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22706 -0.22706 Iteration 1 RMS(Cart)= 0.00347023 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 6.49D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51909 -0.00006 -0.00054 0.00049 -0.00006 2.51904 R2 2.06363 -0.00011 0.00013 -0.00033 -0.00019 2.06343 R3 2.84446 -0.00034 -0.00128 -0.00033 -0.00161 2.84285 R4 2.05436 -0.00021 -0.00020 -0.00042 -0.00063 2.05374 R5 2.05730 -0.00015 -0.00006 -0.00034 -0.00040 2.05690 R6 2.07499 0.00001 0.00040 -0.00016 0.00024 2.07522 R7 2.07919 0.00004 0.00035 -0.00003 0.00033 2.07952 R8 2.92696 -0.00018 -0.00153 0.00040 -0.00114 2.92582 R9 2.51909 -0.00006 -0.00054 0.00049 -0.00006 2.51904 R10 2.06363 -0.00011 0.00013 -0.00033 -0.00019 2.06343 R11 2.84446 -0.00034 -0.00128 -0.00033 -0.00161 2.84285 R12 2.05436 -0.00021 -0.00020 -0.00042 -0.00063 2.05374 R13 2.05730 -0.00015 -0.00006 -0.00034 -0.00040 2.05690 R14 2.07499 0.00001 0.00040 -0.00016 0.00024 2.07522 R15 2.07919 0.00004 0.00035 -0.00003 0.00033 2.07952 A1 2.07868 -0.00023 -0.00107 -0.00084 -0.00191 2.07677 A2 2.18819 0.00008 -0.00004 0.00050 0.00047 2.18866 A3 2.01632 0.00015 0.00111 0.00033 0.00144 2.01776 A4 2.12741 -0.00005 -0.00025 -0.00020 -0.00045 2.12696 A5 2.12385 -0.00003 -0.00036 0.00006 -0.00030 2.12355 A6 2.03192 0.00008 0.00061 0.00014 0.00075 2.03267 A7 1.91515 -0.00014 0.00012 -0.00112 -0.00100 1.91415 A8 1.90754 -0.00006 0.00024 0.00004 0.00028 1.90782 A9 1.98087 0.00031 0.00091 0.00162 0.00253 1.98340 A10 1.86078 -0.00004 -0.00092 -0.00131 -0.00223 1.85854 A11 1.91378 -0.00003 0.00010 -0.00003 0.00007 1.91385 A12 1.88162 -0.00006 -0.00059 0.00065 0.00006 1.88168 A13 2.07868 -0.00023 -0.00107 -0.00084 -0.00191 2.07677 A14 2.18819 0.00008 -0.00004 0.00050 0.00047 2.18866 A15 2.01632 0.00015 0.00111 0.00033 0.00144 2.01776 A16 2.12741 -0.00005 -0.00025 -0.00020 -0.00045 2.12696 A17 2.12385 -0.00003 -0.00036 0.00006 -0.00030 2.12355 A18 2.03192 0.00008 0.00061 0.00014 0.00075 2.03267 A19 1.98087 0.00031 0.00091 0.00162 0.00253 1.98340 A20 1.91378 -0.00003 0.00010 -0.00003 0.00007 1.91385 A21 1.88162 -0.00006 -0.00059 0.00065 0.00006 1.88168 A22 1.91515 -0.00014 0.00012 -0.00112 -0.00100 1.91415 A23 1.90754 -0.00006 0.00024 0.00004 0.00028 1.90782 A24 1.86078 -0.00004 -0.00092 -0.00131 -0.00223 1.85854 D1 -0.00549 -0.00001 -0.00062 0.00006 -0.00056 -0.00605 D2 3.13683 -0.00002 -0.00015 -0.00087 -0.00102 3.13581 D3 3.13483 0.00001 -0.00095 0.00116 0.00021 3.13504 D4 -0.00604 -0.00001 -0.00048 0.00023 -0.00025 -0.00629 D5 0.02102 -0.00009 -0.00056 -0.00153 -0.00210 0.01892 D6 -2.01363 0.00008 0.00033 0.00067 0.00100 -2.01263 D7 2.16878 -0.00001 0.00031 -0.00127 -0.00096 2.16782 D8 -3.12181 -0.00008 -0.00089 -0.00047 -0.00135 -3.12316 D9 1.12673 0.00009 0.00001 0.00173 0.00174 1.12848 D10 -0.97405 0.00000 -0.00002 -0.00020 -0.00022 -0.97426 D11 -1.13810 0.00005 -0.00137 0.00615 0.00478 -1.13332 D12 1.01041 0.00007 -0.00048 0.00582 0.00533 1.01575 D13 3.02970 -0.00003 -0.00184 0.00460 0.00276 3.03246 D14 1.01041 0.00007 -0.00048 0.00582 0.00533 1.01575 D15 -3.12426 0.00008 0.00040 0.00549 0.00588 -3.11838 D16 -1.10497 -0.00002 -0.00096 0.00427 0.00331 -1.10166 D17 3.02970 -0.00003 -0.00184 0.00460 0.00276 3.03246 D18 -1.10497 -0.00002 -0.00096 0.00427 0.00331 -1.10166 D19 0.91432 -0.00011 -0.00232 0.00305 0.00073 0.91506 D20 -0.00549 -0.00001 -0.00062 0.00006 -0.00056 -0.00605 D21 3.13683 -0.00002 -0.00015 -0.00087 -0.00102 3.13581 D22 3.13483 0.00001 -0.00095 0.00116 0.00021 3.13504 D23 -0.00604 -0.00001 -0.00048 0.00023 -0.00025 -0.00629 D24 2.16878 -0.00001 0.00031 -0.00127 -0.00096 2.16782 D25 0.02102 -0.00009 -0.00056 -0.00153 -0.00210 0.01892 D26 -2.01363 0.00008 0.00033 0.00067 0.00100 -2.01263 D27 -0.97405 0.00000 -0.00002 -0.00020 -0.00022 -0.97426 D28 -3.12181 -0.00008 -0.00089 -0.00047 -0.00135 -3.12316 D29 1.12673 0.00009 0.00001 0.00173 0.00174 1.12848 Item Value Threshold Converged? Maximum Force 0.000341 0.000015 NO RMS Force 0.000119 0.000010 NO Maximum Displacement 0.009788 0.000060 NO RMS Displacement 0.003472 0.000040 NO Predicted change in Energy=-3.761313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253032 1.542881 -0.106638 2 6 0 -0.511246 2.199735 -0.979195 3 1 0 1.338306 1.579391 -0.221273 4 1 0 -0.084461 2.774274 -1.797043 5 1 0 -1.597401 2.188652 -0.909226 6 6 0 -0.251098 0.732285 1.056084 7 1 0 -1.349105 0.746276 1.068089 8 1 0 0.077489 1.200821 1.996009 9 6 0 -0.253032 -1.542881 -0.106638 10 6 0 0.511246 -2.199735 -0.979195 11 1 0 -1.338306 -1.579391 -0.221273 12 1 0 0.084461 -2.774274 -1.797043 13 1 0 1.597401 -2.188652 -0.909226 14 6 0 0.251098 -0.732285 1.056084 15 1 0 1.349105 -0.746276 1.068089 16 1 0 -0.077489 -1.200821 1.996009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333017 0.000000 3 H 1.091922 2.092872 0.000000 4 H 2.118419 1.086792 2.436198 0.000000 5 H 2.117846 1.088464 3.076176 1.849368 0.000000 6 C 1.504372 2.522588 2.208039 3.512524 2.792128 7 H 2.140422 2.646870 3.094950 3.731096 2.460055 8 H 2.137508 3.193160 2.578626 4.109650 3.495920 9 C 3.126984 3.851650 3.506292 4.639366 4.046704 10 C 3.851650 4.516727 3.942115 5.075875 4.869212 11 H 3.506292 3.942115 4.140309 4.796830 3.839083 12 H 4.639366 5.075875 4.796830 5.551119 5.314839 13 H 4.046704 4.869212 3.839083 5.314839 5.419184 14 C 2.555055 3.649694 2.856135 4.533088 3.976338 15 H 2.796712 4.041195 2.659191 4.760080 4.604940 16 H 3.472502 4.539137 3.827584 5.494422 4.715830 6 7 8 9 10 6 C 0.000000 7 H 1.098162 0.000000 8 H 1.100434 1.761482 0.000000 9 C 2.555055 2.796712 3.472502 0.000000 10 C 3.649694 4.041195 4.539137 1.333017 0.000000 11 H 2.856135 2.659191 3.827584 1.091922 2.092872 12 H 4.533088 4.760080 5.494422 2.118419 1.086792 13 H 3.976338 4.604940 4.715830 2.117846 1.088464 14 C 1.548278 2.178747 2.156501 1.504372 2.522588 15 H 2.178747 3.083513 2.503844 2.140422 2.646870 16 H 2.156501 2.503844 2.406638 2.137508 3.193160 11 12 13 14 15 11 H 0.000000 12 H 2.436198 0.000000 13 H 3.076176 1.849368 0.000000 14 C 2.208039 3.512524 2.792128 0.000000 15 H 3.094950 3.731096 2.460055 1.098162 0.000000 16 H 2.578626 4.109650 3.495920 1.100434 1.761482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251721 1.543096 -0.104814 2 6 0 -0.513115 2.199300 -0.977372 3 1 0 1.336963 1.580528 -0.219450 4 1 0 -0.086819 2.774201 -1.795220 5 1 0 -1.599261 2.187293 -0.907403 6 6 0 -0.251721 0.732071 1.057907 7 1 0 -1.349739 0.745129 1.069912 8 1 0 0.076468 1.200887 1.997832 9 6 0 -0.251721 -1.543096 -0.104814 10 6 0 0.513115 -2.199300 -0.977372 11 1 0 -1.336963 -1.580528 -0.219450 12 1 0 0.086819 -2.774201 -1.795220 13 1 0 1.599261 -2.187293 -0.907403 14 6 0 0.251721 -0.732071 1.057907 15 1 0 1.349739 -0.745129 1.069912 16 1 0 -0.076468 -1.200887 1.997832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8233757 2.0872147 1.7268801 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6469867183 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000410 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702674 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000119181 -0.000038143 -0.000002975 2 6 -0.000073347 0.000016048 -0.000038581 3 1 -0.000013667 0.000013614 -0.000002744 4 1 0.000008704 0.000002909 0.000012540 5 1 0.000002519 0.000011974 -0.000004292 6 6 -0.000063376 -0.000036578 0.000057551 7 1 -0.000001131 0.000001586 0.000002403 8 1 0.000000748 -0.000035349 -0.000023901 9 6 -0.000119181 0.000038143 -0.000002975 10 6 0.000073347 -0.000016048 -0.000038581 11 1 0.000013667 -0.000013614 -0.000002744 12 1 -0.000008704 -0.000002909 0.000012540 13 1 -0.000002519 -0.000011974 -0.000004292 14 6 0.000063376 0.000036578 0.000057551 15 1 0.000001131 -0.000001586 0.000002403 16 1 -0.000000748 0.000035349 -0.000023901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119181 RMS 0.000037683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070615 RMS 0.000020405 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= -3.59D-06 DEPred=-3.76D-06 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.7788D-01 4.4905D-02 Trust test= 9.54D-01 RLast= 1.50D-02 DXMaxT set to 3.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00656 0.00657 0.01713 0.01727 Eigenvalues --- 0.03189 0.03204 0.03204 0.03216 0.03927 Eigenvalues --- 0.03970 0.04867 0.05376 0.09493 0.09651 Eigenvalues --- 0.12570 0.12947 0.14322 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16066 0.20933 0.21959 Eigenvalues --- 0.22000 0.22153 0.27609 0.31063 0.31523 Eigenvalues --- 0.35057 0.35167 0.35360 0.35403 0.36380 Eigenvalues --- 0.36419 0.36656 0.36711 0.36818 0.37141 Eigenvalues --- 0.63025 0.68320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.65597575D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90970 0.11393 -0.02363 Iteration 1 RMS(Cart)= 0.00065139 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51904 0.00007 -0.00005 0.00015 0.00010 2.51914 R2 2.06343 -0.00001 0.00003 -0.00007 -0.00004 2.06339 R3 2.84285 0.00005 0.00001 0.00011 0.00013 2.84298 R4 2.05374 0.00000 0.00004 -0.00006 -0.00002 2.05372 R5 2.05690 0.00000 0.00003 -0.00004 -0.00001 2.05688 R6 2.07522 0.00000 0.00002 -0.00002 0.00000 2.07522 R7 2.07952 -0.00004 0.00001 -0.00010 -0.00009 2.07943 R8 2.92582 -0.00005 -0.00006 -0.00012 -0.00018 2.92564 R9 2.51904 0.00007 -0.00005 0.00015 0.00010 2.51914 R10 2.06343 -0.00001 0.00003 -0.00007 -0.00004 2.06339 R11 2.84285 0.00005 0.00001 0.00011 0.00013 2.84298 R12 2.05374 0.00000 0.00004 -0.00006 -0.00002 2.05372 R13 2.05690 0.00000 0.00003 -0.00004 -0.00001 2.05688 R14 2.07522 0.00000 0.00002 -0.00002 0.00000 2.07522 R15 2.07952 -0.00004 0.00001 -0.00010 -0.00009 2.07943 A1 2.07677 0.00000 0.00006 -0.00009 -0.00003 2.07673 A2 2.18866 -0.00002 -0.00005 -0.00004 -0.00009 2.18857 A3 2.01776 0.00002 -0.00001 0.00014 0.00012 2.01788 A4 2.12696 -0.00002 0.00001 -0.00014 -0.00013 2.12683 A5 2.12355 0.00002 -0.00001 0.00013 0.00012 2.12368 A6 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 A7 1.91415 0.00001 0.00010 0.00002 0.00012 1.91427 A8 1.90782 0.00001 0.00000 0.00001 0.00001 1.90783 A9 1.98340 -0.00001 -0.00013 0.00009 -0.00004 1.98336 A10 1.85854 0.00000 0.00011 -0.00007 0.00003 1.85858 A11 1.91385 0.00001 0.00000 0.00012 0.00013 1.91398 A12 1.88168 -0.00002 -0.00007 -0.00018 -0.00025 1.88143 A13 2.07677 0.00000 0.00006 -0.00009 -0.00003 2.07673 A14 2.18866 -0.00002 -0.00005 -0.00004 -0.00009 2.18857 A15 2.01776 0.00002 -0.00001 0.00014 0.00012 2.01788 A16 2.12696 -0.00002 0.00001 -0.00014 -0.00013 2.12683 A17 2.12355 0.00002 -0.00001 0.00013 0.00012 2.12368 A18 2.03267 0.00000 0.00000 0.00001 0.00001 2.03268 A19 1.98340 -0.00001 -0.00013 0.00009 -0.00004 1.98336 A20 1.91385 0.00001 0.00000 0.00012 0.00013 1.91398 A21 1.88168 -0.00002 -0.00007 -0.00018 -0.00025 1.88143 A22 1.91415 0.00001 0.00010 0.00002 0.00012 1.91427 A23 1.90782 0.00001 0.00000 0.00001 0.00001 1.90783 A24 1.85854 0.00000 0.00011 -0.00007 0.00003 1.85858 D1 -0.00605 0.00000 -0.00001 0.00001 0.00000 -0.00605 D2 3.13581 0.00001 0.00008 0.00034 0.00041 3.13622 D3 3.13504 -0.00001 -0.00012 -0.00036 -0.00047 3.13457 D4 -0.00629 0.00000 -0.00003 -0.00003 -0.00006 -0.00634 D5 0.01892 0.00001 0.00013 0.00022 0.00035 0.01927 D6 -2.01263 -0.00001 -0.00006 0.00030 0.00024 -2.01239 D7 2.16782 0.00002 0.00012 0.00046 0.00058 2.16840 D8 -3.12316 0.00000 0.00003 -0.00013 -0.00010 -3.12326 D9 1.12848 -0.00002 -0.00016 -0.00006 -0.00021 1.12826 D10 -0.97426 0.00001 0.00002 0.00011 0.00013 -0.97413 D11 -1.13332 -0.00001 -0.00057 -0.00036 -0.00093 -1.13425 D12 1.01575 0.00000 -0.00053 -0.00018 -0.00071 1.01504 D13 3.03246 -0.00001 -0.00044 -0.00030 -0.00074 3.03172 D14 1.01575 0.00000 -0.00053 -0.00018 -0.00071 1.01504 D15 -3.11838 0.00000 -0.00049 0.00001 -0.00048 -3.11886 D16 -1.10166 0.00000 -0.00040 -0.00011 -0.00051 -1.10217 D17 3.03246 -0.00001 -0.00044 -0.00030 -0.00074 3.03172 D18 -1.10166 0.00000 -0.00040 -0.00011 -0.00051 -1.10217 D19 0.91506 0.00000 -0.00031 -0.00024 -0.00054 0.91451 D20 -0.00605 0.00000 -0.00001 0.00001 0.00000 -0.00605 D21 3.13581 0.00001 0.00008 0.00034 0.00041 3.13622 D22 3.13504 -0.00001 -0.00012 -0.00036 -0.00047 3.13457 D23 -0.00629 0.00000 -0.00003 -0.00003 -0.00006 -0.00634 D24 2.16782 0.00002 0.00012 0.00046 0.00058 2.16840 D25 0.01892 0.00001 0.00013 0.00022 0.00035 0.01927 D26 -2.01263 -0.00001 -0.00006 0.00030 0.00024 -2.01239 D27 -0.97426 0.00001 0.00002 0.00011 0.00013 -0.97413 D28 -3.12316 0.00000 0.00003 -0.00013 -0.00010 -3.12326 D29 1.12848 -0.00002 -0.00016 -0.00006 -0.00021 1.12826 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.002086 0.000060 NO RMS Displacement 0.000651 0.000040 NO Predicted change in Energy=-7.871655D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253039 1.543093 -0.106647 2 6 0 -0.511180 2.200287 -0.979082 3 1 0 1.338313 1.579972 -0.220963 4 1 0 -0.084174 2.775378 -1.796413 5 1 0 -1.597342 2.189270 -0.909331 6 6 0 -0.251356 0.732147 1.055802 7 1 0 -1.349369 0.745869 1.067556 8 1 0 0.076920 1.200467 1.995886 9 6 0 -0.253039 -1.543093 -0.106647 10 6 0 0.511180 -2.200287 -0.979082 11 1 0 -1.338313 -1.579972 -0.220963 12 1 0 0.084174 -2.775378 -1.796413 13 1 0 1.597342 -2.189270 -0.909331 14 6 0 0.251356 -0.732147 1.055802 15 1 0 1.349369 -0.745869 1.067556 16 1 0 -0.076920 -1.200467 1.995886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333071 0.000000 3 H 1.091901 2.092883 0.000000 4 H 2.118384 1.086781 2.436085 0.000000 5 H 2.117961 1.088456 3.076226 1.849356 0.000000 6 C 1.504439 2.522638 2.208164 3.512531 2.792246 7 H 2.140567 2.647002 3.095100 3.731212 2.460280 8 H 2.137534 3.193108 2.578674 4.109480 3.495879 9 C 3.127405 3.852360 3.506994 4.640369 4.047467 10 C 3.852360 4.517773 3.943254 5.077374 4.870210 11 H 3.506994 3.943254 4.141204 4.798331 3.840329 12 H 4.640369 5.077374 4.798331 5.553309 5.316215 13 H 4.047467 4.870210 3.840329 5.316215 5.420113 14 C 2.554997 3.649847 2.856134 4.533260 3.976696 15 H 2.796434 4.041065 2.658936 4.759890 4.605022 16 H 3.472267 4.539179 3.827290 5.494445 4.716173 6 7 8 9 10 6 C 0.000000 7 H 1.098161 0.000000 8 H 1.100384 1.761463 0.000000 9 C 2.554997 2.796434 3.472267 0.000000 10 C 3.649847 4.041065 4.539179 1.333071 0.000000 11 H 2.856134 2.658936 3.827290 1.091901 2.092883 12 H 4.533260 4.759890 5.494445 2.118384 1.086781 13 H 3.976696 4.605022 4.716173 2.117961 1.088456 14 C 1.548185 2.178759 2.156196 1.504439 2.522638 15 H 2.178759 3.083580 2.503827 2.140567 2.647002 16 H 2.156196 2.503827 2.405858 2.137534 3.193108 11 12 13 14 15 11 H 0.000000 12 H 2.436085 0.000000 13 H 3.076226 1.849356 0.000000 14 C 2.208164 3.512531 2.792246 0.000000 15 H 3.095100 3.731212 2.460280 1.098161 0.000000 16 H 2.578674 4.109480 3.495879 1.100384 1.761463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251898 1.543280 -0.104785 2 6 0 -0.512807 2.199909 -0.977220 3 1 0 1.337144 1.580961 -0.219101 4 1 0 -0.086227 2.775315 -1.794551 5 1 0 -1.598961 2.188088 -0.907469 6 6 0 -0.251898 0.731961 1.057664 7 1 0 -1.349920 0.744871 1.069418 8 1 0 0.076032 1.200524 1.997748 9 6 0 -0.251898 -1.543280 -0.104785 10 6 0 0.512807 -2.199909 -0.977220 11 1 0 -1.337144 -1.580961 -0.219101 12 1 0 0.086227 -2.775315 -1.794551 13 1 0 1.598961 -2.188088 -0.907469 14 6 0 0.251898 -0.731961 1.057664 15 1 0 1.349920 -0.744871 1.069418 16 1 0 -0.076032 -1.200524 1.997748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250322 2.0864381 1.7265248 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6395056734 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000061 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702745 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000019264 0.000006549 0.000000410 2 6 -0.000018240 0.000004490 0.000005072 3 1 -0.000004502 -0.000002715 -0.000002700 4 1 0.000005242 -0.000000216 -0.000003872 5 1 0.000000852 -0.000001280 -0.000003200 6 6 -0.000006870 -0.000006285 0.000013663 7 1 0.000004186 -0.000000360 -0.000005400 8 1 0.000001712 0.000003704 -0.000003973 9 6 -0.000019264 -0.000006549 0.000000410 10 6 0.000018240 -0.000004490 0.000005072 11 1 0.000004502 0.000002715 -0.000002700 12 1 -0.000005242 0.000000216 -0.000003872 13 1 -0.000000852 0.000001280 -0.000003200 14 6 0.000006870 0.000006285 0.000013663 15 1 -0.000004186 0.000000360 -0.000005400 16 1 -0.000001712 -0.000003704 -0.000003973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019264 RMS 0.000007175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009642 RMS 0.000003734 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= -7.11D-08 DEPred=-7.87D-08 R= 9.03D-01 Trust test= 9.03D-01 RLast= 2.53D-03 DXMaxT set to 3.44D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00244 0.00645 0.00656 0.01713 0.01813 Eigenvalues --- 0.03190 0.03204 0.03204 0.03348 0.03927 Eigenvalues --- 0.04234 0.04857 0.05376 0.09493 0.09920 Eigenvalues --- 0.12624 0.12947 0.14150 0.15621 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21024 0.21653 Eigenvalues --- 0.21959 0.22000 0.28082 0.30247 0.31523 Eigenvalues --- 0.34896 0.35167 0.35403 0.35529 0.36367 Eigenvalues --- 0.36380 0.36656 0.36736 0.36818 0.37131 Eigenvalues --- 0.63025 0.66805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.28072625D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99016 0.02066 -0.01721 0.00639 Iteration 1 RMS(Cart)= 0.00016631 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51914 0.00001 0.00001 0.00000 0.00002 2.51916 R2 2.06339 0.00000 -0.00001 -0.00001 -0.00001 2.06338 R3 2.84298 0.00001 0.00002 0.00001 0.00003 2.84301 R4 2.05372 0.00000 0.00000 0.00001 0.00001 2.05373 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07521 R7 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 R8 2.92564 0.00000 0.00003 -0.00004 0.00000 2.92564 R9 2.51914 0.00001 0.00001 0.00000 0.00002 2.51916 R10 2.06339 0.00000 -0.00001 -0.00001 -0.00001 2.06338 R11 2.84298 0.00001 0.00002 0.00001 0.00003 2.84301 R12 2.05372 0.00000 0.00000 0.00001 0.00001 2.05373 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07522 0.00000 -0.00001 0.00000 -0.00001 2.07521 R15 2.07943 0.00000 -0.00001 0.00000 -0.00001 2.07942 A1 2.07673 0.00000 0.00001 0.00000 0.00001 2.07674 A2 2.18857 -0.00001 0.00001 -0.00004 -0.00003 2.18854 A3 2.01788 0.00000 -0.00002 0.00005 0.00003 2.01791 A4 2.12683 -0.00001 0.00000 -0.00005 -0.00005 2.12679 A5 2.12368 0.00001 0.00001 0.00003 0.00004 2.12371 A6 2.03268 0.00000 -0.00001 0.00002 0.00001 2.03269 A7 1.91427 0.00000 -0.00002 -0.00002 -0.00004 1.91423 A8 1.90783 0.00000 0.00000 -0.00002 -0.00002 1.90780 A9 1.98336 0.00000 0.00000 0.00000 0.00001 1.98337 A10 1.85858 0.00000 0.00000 0.00004 0.00004 1.85862 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88143 0.00000 0.00002 0.00000 0.00002 1.88146 A13 2.07673 0.00000 0.00001 0.00000 0.00001 2.07674 A14 2.18857 -0.00001 0.00001 -0.00004 -0.00003 2.18854 A15 2.01788 0.00000 -0.00002 0.00005 0.00003 2.01791 A16 2.12683 -0.00001 0.00000 -0.00005 -0.00005 2.12679 A17 2.12368 0.00001 0.00001 0.00003 0.00004 2.12371 A18 2.03268 0.00000 -0.00001 0.00002 0.00001 2.03269 A19 1.98336 0.00000 0.00000 0.00000 0.00001 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88143 0.00000 0.00002 0.00000 0.00002 1.88146 A22 1.91427 0.00000 -0.00002 -0.00002 -0.00004 1.91423 A23 1.90783 0.00000 0.00000 -0.00002 -0.00002 1.90780 A24 1.85858 0.00000 0.00000 0.00004 0.00004 1.85862 D1 -0.00605 0.00000 0.00001 -0.00001 0.00000 -0.00605 D2 3.13622 0.00000 -0.00001 -0.00010 -0.00011 3.13612 D3 3.13457 0.00000 0.00003 0.00005 0.00008 3.13465 D4 -0.00634 0.00000 0.00001 -0.00004 -0.00003 -0.00637 D5 0.01927 0.00000 -0.00001 0.00010 0.00009 0.01936 D6 -2.01239 0.00000 0.00000 0.00008 0.00008 -2.01231 D7 2.16840 0.00000 -0.00002 0.00009 0.00006 2.16847 D8 -3.12326 0.00000 0.00001 0.00016 0.00017 -3.12309 D9 1.12826 0.00000 0.00002 0.00014 0.00016 1.12842 D10 -0.97413 0.00000 0.00000 0.00014 0.00014 -0.97399 D11 -1.13425 0.00000 0.00010 0.00010 0.00020 -1.13405 D12 1.01504 0.00000 0.00008 0.00007 0.00015 1.01519 D13 3.03172 0.00000 0.00009 0.00012 0.00021 3.03194 D14 1.01504 0.00000 0.00008 0.00007 0.00015 1.01519 D15 -3.11886 0.00000 0.00006 0.00005 0.00010 -3.11876 D16 -1.10217 0.00000 0.00007 0.00009 0.00016 -1.10201 D17 3.03172 0.00000 0.00009 0.00012 0.00021 3.03194 D18 -1.10217 0.00000 0.00007 0.00009 0.00016 -1.10201 D19 0.91451 0.00000 0.00008 0.00014 0.00022 0.91473 D20 -0.00605 0.00000 0.00001 -0.00001 0.00000 -0.00605 D21 3.13622 0.00000 -0.00001 -0.00010 -0.00011 3.13612 D22 3.13457 0.00000 0.00003 0.00005 0.00008 3.13465 D23 -0.00634 0.00000 0.00001 -0.00004 -0.00003 -0.00637 D24 2.16840 0.00000 -0.00002 0.00009 0.00006 2.16847 D25 0.01927 0.00000 -0.00001 0.00010 0.00009 0.01936 D26 -2.01239 0.00000 0.00000 0.00008 0.00008 -2.01231 D27 -0.97413 0.00000 0.00000 0.00014 0.00014 -0.97399 D28 -3.12326 0.00000 0.00001 0.00016 0.00017 -3.12309 D29 1.12826 0.00000 0.00002 0.00014 0.00016 1.12842 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000489 0.000060 NO RMS Displacement 0.000166 0.000040 NO Predicted change in Energy=-3.886059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253025 1.543054 -0.106695 2 6 0 -0.511279 2.200315 -0.979020 3 1 0 1.338276 1.579771 -0.221222 4 1 0 -0.084305 2.775291 -1.796456 5 1 0 -1.597433 2.189397 -0.909143 6 6 0 -0.251311 0.732161 1.055838 7 1 0 -1.349316 0.745951 1.067646 8 1 0 0.077079 1.200514 1.995860 9 6 0 -0.253025 -1.543054 -0.106695 10 6 0 0.511279 -2.200315 -0.979020 11 1 0 -1.338276 -1.579771 -0.221222 12 1 0 0.084305 -2.775291 -1.796456 13 1 0 1.597433 -2.189397 -0.909143 14 6 0 0.251311 -0.732161 1.055838 15 1 0 1.349316 -0.745951 1.067646 16 1 0 -0.077079 -1.200514 1.995860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333080 0.000000 3 H 1.091894 2.092890 0.000000 4 H 2.118370 1.086788 2.436056 0.000000 5 H 2.117990 1.088454 3.076242 1.849365 0.000000 6 C 1.504455 2.522638 2.208192 3.512528 2.792263 7 H 2.140549 2.646946 3.095091 3.731160 2.460243 8 H 2.137528 3.193067 2.578741 4.109456 3.495844 9 C 3.127324 3.852331 3.506764 4.640244 4.047536 10 C 3.852331 4.517872 3.942997 5.077359 4.870434 11 H 3.506764 3.942997 4.140849 4.797954 3.840186 12 H 4.640244 5.077359 4.797954 5.553142 5.316361 13 H 4.047536 4.870434 3.840186 5.316361 5.420425 14 C 2.555013 3.649878 2.856117 4.533260 3.976747 15 H 2.796511 4.041180 2.659001 4.759989 4.605138 16 H 3.472301 4.539171 3.827358 5.494428 4.716145 6 7 8 9 10 6 C 0.000000 7 H 1.098155 0.000000 8 H 1.100380 1.761480 0.000000 9 C 2.555013 2.796511 3.472301 0.000000 10 C 3.649878 4.041180 4.539171 1.333080 0.000000 11 H 2.856117 2.659001 3.827358 1.091894 2.092890 12 H 4.533260 4.759989 5.494428 2.118370 1.086788 13 H 3.976747 4.605138 4.716145 2.117990 1.088454 14 C 1.548183 2.178753 2.156208 1.504455 2.522638 15 H 2.178753 3.083567 2.503776 2.140549 2.646946 16 H 2.156208 2.503776 2.405972 2.137528 3.193067 11 12 13 14 15 11 H 0.000000 12 H 2.436056 0.000000 13 H 3.076242 1.849365 0.000000 14 C 2.208192 3.512528 2.792263 0.000000 15 H 3.095091 3.731160 2.460243 1.098155 0.000000 16 H 2.578741 4.109456 3.495844 1.100380 1.761480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251863 1.543244 -0.104844 2 6 0 -0.512937 2.199929 -0.977169 3 1 0 1.337085 1.580779 -0.219371 4 1 0 -0.086397 2.775226 -1.794605 5 1 0 -1.599082 2.188193 -0.907292 6 6 0 -0.251863 0.731972 1.057689 7 1 0 -1.349878 0.744934 1.069497 8 1 0 0.076175 1.200572 1.997711 9 6 0 -0.251863 -1.543244 -0.104844 10 6 0 0.512937 -2.199929 -0.977169 11 1 0 -1.337085 -1.580779 -0.219371 12 1 0 0.086397 -2.775226 -1.794605 13 1 0 1.599082 -2.188193 -0.907292 14 6 0 0.251863 -0.731972 1.057689 15 1 0 1.349878 -0.744934 1.069497 16 1 0 -0.076175 -1.200572 1.997711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8250960 2.0864226 1.7265185 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6391397544 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702749 A.U. after 6 cycles NFock= 6 Conv=0.51D-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 0.000001003 0.000000953 -0.000002587 2 6 -0.000002098 -0.000000704 0.000001736 3 1 -0.000000875 -0.000000158 -0.000000642 4 1 0.000000825 0.000000769 -0.000000444 5 1 0.000000802 -0.000000041 0.000000118 6 6 -0.000000452 -0.000002121 0.000002573 7 1 0.000001001 0.000000316 -0.000001451 8 1 -0.000000404 0.000001766 0.000000697 9 6 -0.000001003 -0.000000953 -0.000002587 10 6 0.000002098 0.000000704 0.000001736 11 1 0.000000875 0.000000158 -0.000000642 12 1 -0.000000825 -0.000000769 -0.000000444 13 1 -0.000000802 0.000000041 0.000000118 14 6 0.000000452 0.000002121 0.000002573 15 1 -0.000001001 -0.000000316 -0.000001451 16 1 0.000000404 -0.000001766 0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001865 RMS 0.000000805 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= -4.81D-09 DEPred=-3.89D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.29D-04 DXMaxT set to 3.44D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00233 0.00529 0.00656 0.01713 0.01873 Eigenvalues --- 0.03179 0.03204 0.03204 0.03557 0.03927 Eigenvalues --- 0.04113 0.04927 0.05376 0.09409 0.09493 Eigenvalues --- 0.12569 0.12947 0.14048 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20928 0.21281 Eigenvalues --- 0.21960 0.22000 0.27989 0.29703 0.31523 Eigenvalues --- 0.35101 0.35167 0.35403 0.35514 0.36248 Eigenvalues --- 0.36380 0.36654 0.36656 0.36818 0.37125 Eigenvalues --- 0.63025 0.68020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.64267126D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21409 -0.19771 -0.01345 -0.00352 0.00059 Iteration 1 RMS(Cart)= 0.00012242 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51916 0.00000 0.00001 0.00000 0.00000 2.51916 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.84301 0.00000 0.00001 0.00000 0.00001 2.84302 R4 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07942 0.00000 0.00000 0.00001 0.00000 2.07942 R8 2.92564 0.00000 0.00000 0.00000 0.00000 2.92564 R9 2.51916 0.00000 0.00001 0.00000 0.00000 2.51916 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.84301 0.00000 0.00001 0.00000 0.00001 2.84302 R12 2.05373 0.00000 0.00000 0.00000 0.00000 2.05374 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R15 2.07942 0.00000 0.00000 0.00001 0.00000 2.07942 A1 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A2 2.18854 0.00000 -0.00001 -0.00001 -0.00001 2.18852 A3 2.01791 0.00000 0.00001 0.00000 0.00001 2.01792 A4 2.12679 0.00000 -0.00001 0.00000 -0.00001 2.12677 A5 2.12371 0.00000 0.00001 0.00000 0.00001 2.12372 A6 2.03269 0.00000 0.00000 0.00000 0.00001 2.03269 A7 1.91423 0.00000 -0.00001 -0.00002 -0.00003 1.91421 A8 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A9 1.98337 0.00000 0.00001 0.00000 0.00001 1.98337 A10 1.85862 0.00000 0.00000 0.00000 0.00001 1.85862 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88146 0.00000 0.00000 0.00001 0.00001 1.88147 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.18854 0.00000 -0.00001 -0.00001 -0.00001 2.18852 A15 2.01791 0.00000 0.00001 0.00000 0.00001 2.01792 A16 2.12679 0.00000 -0.00001 0.00000 -0.00001 2.12677 A17 2.12371 0.00000 0.00001 0.00000 0.00001 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00001 2.03269 A19 1.98337 0.00000 0.00001 0.00000 0.00001 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88146 0.00000 0.00000 0.00001 0.00001 1.88147 A22 1.91423 0.00000 -0.00001 -0.00002 -0.00003 1.91421 A23 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A24 1.85862 0.00000 0.00000 0.00000 0.00001 1.85862 D1 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D2 3.13612 0.00000 -0.00002 0.00003 0.00001 3.13612 D3 3.13465 0.00000 0.00001 -0.00004 -0.00002 3.13463 D4 -0.00637 0.00000 -0.00001 -0.00001 -0.00001 -0.00638 D5 0.01936 0.00000 0.00002 0.00010 0.00012 0.01949 D6 -2.01231 0.00000 0.00002 0.00011 0.00013 -2.01218 D7 2.16847 0.00000 0.00002 0.00009 0.00011 2.16858 D8 -3.12309 0.00000 0.00003 0.00007 0.00010 -3.12299 D9 1.12842 0.00000 0.00004 0.00008 0.00011 1.12853 D10 -0.97399 0.00000 0.00003 0.00006 0.00009 -0.97390 D11 -1.13405 0.00000 0.00005 0.00005 0.00010 -1.13395 D12 1.01519 0.00000 0.00004 0.00003 0.00007 1.01526 D13 3.03194 0.00000 0.00005 0.00004 0.00009 3.03202 D14 1.01519 0.00000 0.00004 0.00003 0.00007 1.01526 D15 -3.11876 0.00000 0.00003 0.00001 0.00004 -3.11871 D16 -1.10201 0.00000 0.00004 0.00002 0.00006 -1.10195 D17 3.03194 0.00000 0.00005 0.00004 0.00009 3.03202 D18 -1.10201 0.00000 0.00004 0.00002 0.00006 -1.10195 D19 0.91473 0.00000 0.00005 0.00003 0.00007 0.91481 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.13612 0.00000 -0.00002 0.00003 0.00001 3.13612 D22 3.13465 0.00000 0.00001 -0.00004 -0.00002 3.13463 D23 -0.00637 0.00000 -0.00001 -0.00001 -0.00001 -0.00638 D24 2.16847 0.00000 0.00002 0.00009 0.00011 2.16858 D25 0.01936 0.00000 0.00002 0.00010 0.00012 0.01949 D26 -2.01231 0.00000 0.00002 0.00011 0.00013 -2.01218 D27 -0.97399 0.00000 0.00003 0.00006 0.00009 -0.97390 D28 -3.12309 0.00000 0.00003 0.00007 0.00010 -3.12299 D29 1.12842 0.00000 0.00004 0.00008 0.00011 1.12853 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000343 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-6.101916D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253002 1.543041 -0.106746 2 6 0 -0.511343 2.200398 -0.978964 3 1 0 1.338241 1.579672 -0.221390 4 1 0 -0.084395 2.775369 -1.796422 5 1 0 -1.597489 2.189579 -0.908975 6 6 0 -0.251295 0.732166 1.055825 7 1 0 -1.349298 0.745981 1.067655 8 1 0 0.077131 1.200537 1.995826 9 6 0 -0.253002 -1.543041 -0.106746 10 6 0 0.511343 -2.200398 -0.978964 11 1 0 -1.338241 -1.579672 -0.221390 12 1 0 0.084395 -2.775369 -1.796422 13 1 0 1.597489 -2.189579 -0.908975 14 6 0 0.251295 -0.732166 1.055825 15 1 0 1.349298 -0.745981 1.067655 16 1 0 -0.077131 -1.200537 1.995826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333082 0.000000 3 H 1.091892 2.092888 0.000000 4 H 2.118366 1.086790 2.436043 0.000000 5 H 2.117994 1.088452 3.076242 1.849369 0.000000 6 C 1.504461 2.522637 2.208205 3.512527 2.792261 7 H 2.140534 2.646912 3.095083 3.731129 2.460210 8 H 2.137533 3.193024 2.578796 4.109420 3.495772 9 C 3.127289 3.852381 3.506641 4.640268 4.047673 10 C 3.852381 4.518063 3.942919 5.077538 4.870725 11 H 3.506641 3.942919 4.140653 4.797836 3.840213 12 H 4.640268 5.077538 4.797836 5.553303 5.316672 13 H 4.047673 4.870725 3.840213 5.316672 5.420784 14 C 2.555023 3.649920 2.856103 4.533299 3.976812 15 H 2.796552 4.041260 2.659027 4.760075 4.605228 16 H 3.472322 4.539194 3.827387 5.494454 4.716168 6 7 8 9 10 6 C 0.000000 7 H 1.098153 0.000000 8 H 1.100381 1.761483 0.000000 9 C 2.555023 2.796552 3.472322 0.000000 10 C 3.649920 4.041260 4.539194 1.333082 0.000000 11 H 2.856103 2.659027 3.827387 1.091892 2.092888 12 H 4.533299 4.760075 5.494454 2.118366 1.086790 13 H 3.976812 4.605228 4.716168 2.117994 1.088452 14 C 1.548182 2.178752 2.156219 1.504461 2.522637 15 H 2.178752 3.083564 2.503766 2.140534 2.646912 16 H 2.156219 2.503766 2.406025 2.137533 3.193024 11 12 13 14 15 11 H 0.000000 12 H 2.436043 0.000000 13 H 3.076242 1.849369 0.000000 14 C 2.208205 3.512527 2.792261 0.000000 15 H 3.095083 3.731129 2.460210 1.098153 0.000000 16 H 2.578796 4.109420 3.495772 1.100381 1.761483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251844 1.543230 -0.104893 2 6 0 -0.512993 2.200014 -0.977111 3 1 0 1.337055 1.580676 -0.219537 4 1 0 -0.086477 2.775305 -1.794569 5 1 0 -1.599130 2.188380 -0.907121 6 6 0 -0.251844 0.731978 1.057678 7 1 0 -1.349857 0.744969 1.069508 8 1 0 0.076231 1.200595 1.997679 9 6 0 -0.251844 -1.543230 -0.104893 10 6 0 0.512993 -2.200014 -0.977111 11 1 0 -1.337055 -1.580676 -0.219537 12 1 0 0.086477 -2.775305 -1.794569 13 1 0 1.599130 -2.188380 -0.907121 14 6 0 0.251844 -0.731978 1.057678 15 1 0 1.349857 -0.744969 1.069508 16 1 0 -0.076231 -1.200595 1.997679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8253902 2.0863263 1.7264735 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6384599720 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702750 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 -0.000002246 0.000000205 -0.000000560 2 6 0.000002341 0.000000164 0.000000656 3 1 0.000000523 -0.000000492 -0.000000249 4 1 -0.000000776 -0.000000034 0.000000218 5 1 -0.000000279 -0.000000345 0.000000146 6 6 0.000000934 -0.000001318 -0.000001106 7 1 -0.000000568 -0.000000170 0.000000373 8 1 -0.000000553 0.000000423 0.000000522 9 6 0.000002246 -0.000000205 -0.000000560 10 6 -0.000002341 -0.000000164 0.000000656 11 1 -0.000000523 0.000000492 -0.000000249 12 1 0.000000776 0.000000034 0.000000218 13 1 0.000000279 0.000000345 0.000000146 14 6 -0.000000934 0.000001318 -0.000001106 15 1 0.000000568 0.000000170 0.000000373 16 1 0.000000553 -0.000000423 0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002341 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001618 RMS 0.000000476 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.32D-10 DEPred=-6.10D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.53D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00218 0.00340 0.00656 0.01713 0.01880 Eigenvalues --- 0.03168 0.03204 0.03204 0.03622 0.03927 Eigenvalues --- 0.04258 0.04989 0.05376 0.09493 0.09766 Eigenvalues --- 0.12776 0.12947 0.14471 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16643 0.21051 0.21902 Eigenvalues --- 0.21960 0.22000 0.28497 0.30599 0.31523 Eigenvalues --- 0.35102 0.35167 0.35403 0.35629 0.36380 Eigenvalues --- 0.36519 0.36656 0.36818 0.37054 0.37427 Eigenvalues --- 0.63025 0.68359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.05176723D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.33365 -0.34445 0.01103 -0.00012 -0.00010 Iteration 1 RMS(Cart)= 0.00007872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R8 2.92564 0.00000 0.00000 -0.00001 -0.00001 2.92563 R9 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R12 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A1 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A2 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A3 2.01792 0.00000 0.00000 0.00000 0.00000 2.01793 A4 2.12677 0.00000 0.00000 0.00001 0.00000 2.12677 A5 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A6 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A7 1.91421 0.00000 -0.00001 0.00000 0.00000 1.91420 A8 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85862 0.00000 0.00000 0.00000 0.00000 1.85862 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A15 2.01792 0.00000 0.00000 0.00000 0.00000 2.01793 A16 2.12677 0.00000 0.00000 0.00001 0.00000 2.12677 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88147 0.00000 0.00000 0.00000 0.00000 1.88147 A22 1.91421 0.00000 -0.00001 0.00000 0.00000 1.91420 A23 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A24 1.85862 0.00000 0.00000 0.00000 0.00000 1.85862 D1 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D2 3.13612 0.00000 0.00000 -0.00001 -0.00001 3.13611 D3 3.13463 0.00000 -0.00001 0.00000 0.00000 3.13463 D4 -0.00638 0.00000 0.00000 -0.00001 -0.00001 -0.00639 D5 0.01949 0.00000 0.00004 0.00005 0.00009 0.01958 D6 -2.01218 0.00000 0.00004 0.00005 0.00010 -2.01208 D7 2.16858 0.00000 0.00004 0.00006 0.00009 2.16867 D8 -3.12299 0.00000 0.00003 0.00005 0.00009 -3.12290 D9 1.12853 0.00000 0.00004 0.00006 0.00009 1.12863 D10 -0.97390 0.00000 0.00003 0.00006 0.00009 -0.97381 D11 -1.13395 0.00000 0.00003 -0.00001 0.00002 -1.13393 D12 1.01526 0.00000 0.00002 0.00000 0.00002 1.01528 D13 3.03202 0.00000 0.00003 -0.00001 0.00002 3.03204 D14 1.01526 0.00000 0.00002 0.00000 0.00002 1.01528 D15 -3.11871 0.00000 0.00001 0.00001 0.00002 -3.11869 D16 -1.10195 0.00000 0.00002 0.00000 0.00002 -1.10193 D17 3.03202 0.00000 0.00003 -0.00001 0.00002 3.03204 D18 -1.10195 0.00000 0.00002 0.00000 0.00002 -1.10193 D19 0.91481 0.00000 0.00002 0.00000 0.00002 0.91483 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.13612 0.00000 0.00000 -0.00001 -0.00001 3.13611 D22 3.13463 0.00000 -0.00001 0.00000 0.00000 3.13463 D23 -0.00638 0.00000 0.00000 -0.00001 -0.00001 -0.00639 D24 2.16858 0.00000 0.00004 0.00006 0.00009 2.16867 D25 0.01949 0.00000 0.00004 0.00005 0.00009 0.01958 D26 -2.01218 0.00000 0.00004 0.00005 0.00010 -2.01208 D27 -0.97390 0.00000 0.00003 0.00006 0.00009 -0.97381 D28 -3.12299 0.00000 0.00003 0.00005 0.00009 -3.12290 D29 1.12853 0.00000 0.00004 0.00006 0.00009 1.12863 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000241 0.000060 NO RMS Displacement 0.000079 0.000040 NO Predicted change in Energy=-1.755901D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252983 1.543037 -0.106774 2 6 0 -0.511375 2.200467 -0.978925 3 1 0 1.338217 1.579605 -0.221484 4 1 0 -0.084443 2.775437 -1.796392 5 1 0 -1.597516 2.189706 -0.908871 6 6 0 -0.251298 0.732163 1.055806 7 1 0 -1.349300 0.745977 1.067646 8 1 0 0.077134 1.200543 1.995802 9 6 0 -0.252983 -1.543037 -0.106774 10 6 0 0.511375 -2.200467 -0.978925 11 1 0 -1.338217 -1.579605 -0.221484 12 1 0 0.084443 -2.775437 -1.796392 13 1 0 1.597516 -2.189706 -0.908871 14 6 0 0.251298 -0.732163 1.055806 15 1 0 1.349300 -0.745977 1.067646 16 1 0 -0.077134 -1.200543 1.995802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333081 0.000000 3 H 1.091892 2.092887 0.000000 4 H 2.118366 1.086790 2.436044 0.000000 5 H 2.117992 1.088452 3.076241 1.849369 0.000000 6 C 1.504463 2.522635 2.208209 3.512526 2.792256 7 H 2.140533 2.646907 3.095084 3.731124 2.460201 8 H 2.137534 3.192992 2.578833 4.109396 3.495716 9 C 3.127277 3.852433 3.506561 4.640306 4.047778 10 C 3.852433 4.518212 3.942883 5.077684 4.870929 11 H 3.506561 3.942883 4.140520 4.797778 3.840240 12 H 4.640306 5.077684 4.797778 5.553443 5.316891 13 H 4.047778 4.870929 3.840240 5.316891 5.421023 14 C 2.555021 3.649948 2.856070 4.533323 3.976857 15 H 2.796562 4.041299 2.659005 4.760114 4.605278 16 H 3.472324 4.539211 3.827375 5.494470 4.716193 6 7 8 9 10 6 C 0.000000 7 H 1.098153 0.000000 8 H 1.100382 1.761482 0.000000 9 C 2.555021 2.796562 3.472324 0.000000 10 C 3.649948 4.041299 4.539211 1.333081 0.000000 11 H 2.856070 2.659005 3.827375 1.091892 2.092887 12 H 4.533323 4.760114 5.494470 2.118366 1.086790 13 H 3.976857 4.605278 4.716193 2.117992 1.088452 14 C 1.548178 2.178750 2.156218 1.504463 2.522635 15 H 2.178750 3.083564 2.503761 2.140533 2.646907 16 H 2.156218 2.503761 2.406036 2.137534 3.192992 11 12 13 14 15 11 H 0.000000 12 H 2.436044 0.000000 13 H 3.076241 1.849369 0.000000 14 C 2.208209 3.512526 2.792256 0.000000 15 H 3.095084 3.731124 2.460201 1.098153 0.000000 16 H 2.578833 4.109396 3.495716 1.100382 1.761482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251840 1.543224 -0.104919 2 6 0 -0.513005 2.200088 -0.977070 3 1 0 1.337047 1.580596 -0.219630 4 1 0 -0.086499 2.775374 -1.794537 5 1 0 -1.599138 2.188522 -0.907017 6 6 0 -0.251840 0.731977 1.057661 7 1 0 -1.349853 0.744977 1.069501 8 1 0 0.076245 1.200600 1.997657 9 6 0 -0.251840 -1.543224 -0.104919 10 6 0 0.513005 -2.200088 -0.977070 11 1 0 -1.337047 -1.580596 -0.219630 12 1 0 0.086499 -2.775374 -1.794537 13 1 0 1.599138 -2.188522 -0.907017 14 6 0 0.251840 -0.731977 1.057661 15 1 0 1.349853 -0.744977 1.069501 16 1 0 -0.076245 -1.200600 1.997657 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8256406 2.0862477 1.7264377 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6380665366 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702750 A.U. after 5 cycles NFock= 5 Conv=0.82D-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 -0.000002217 -0.000000411 -0.000000188 2 6 0.000002112 -0.000000021 -0.000000150 3 1 0.000000462 -0.000000251 0.000000231 4 1 -0.000000770 0.000000031 0.000000287 5 1 -0.000000440 -0.000000095 0.000000149 6 6 0.000001175 0.000000019 -0.000001209 7 1 -0.000000482 -0.000000204 0.000000509 8 1 -0.000000408 0.000000052 0.000000371 9 6 0.000002217 0.000000411 -0.000000188 10 6 -0.000002112 0.000000021 -0.000000150 11 1 -0.000000462 0.000000251 0.000000231 12 1 0.000000770 -0.000000031 0.000000287 13 1 0.000000440 0.000000095 0.000000149 14 6 -0.000001175 -0.000000019 -0.000001209 15 1 0.000000482 0.000000204 0.000000509 16 1 0.000000408 -0.000000052 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000855 RMS 0.000000414 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.97D-10 DEPred=-1.76D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.23D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00187 0.00289 0.00656 0.01713 0.01890 Eigenvalues --- 0.03159 0.03204 0.03204 0.03709 0.03927 Eigenvalues --- 0.04291 0.04937 0.05376 0.09493 0.09995 Eigenvalues --- 0.12754 0.12947 0.14600 0.15823 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.21050 0.21960 Eigenvalues --- 0.22000 0.22562 0.28326 0.30571 0.31523 Eigenvalues --- 0.34870 0.35167 0.35403 0.35696 0.36380 Eigenvalues --- 0.36395 0.36656 0.36818 0.36975 0.37633 Eigenvalues --- 0.63025 0.66692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.56985049D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.66380 -0.73340 -0.01403 0.07912 0.00452 Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R8 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R9 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R12 2.05374 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A1 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A2 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A3 2.01793 0.00000 0.00000 0.00000 -0.00001 2.01792 A4 2.12677 0.00000 0.00001 0.00000 0.00001 2.12678 A5 2.12372 0.00000 -0.00001 0.00000 0.00000 2.12372 A6 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A7 1.91420 0.00000 0.00000 0.00000 0.00000 1.91421 A8 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85862 0.00000 -0.00001 0.00000 -0.00001 1.85861 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88147 0.00000 0.00000 0.00000 0.00000 1.88148 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A15 2.01793 0.00000 0.00000 0.00000 -0.00001 2.01792 A16 2.12677 0.00000 0.00001 0.00000 0.00001 2.12678 A17 2.12372 0.00000 -0.00001 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88147 0.00000 0.00000 0.00000 0.00000 1.88148 A22 1.91420 0.00000 0.00000 0.00000 0.00000 1.91421 A23 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A24 1.85862 0.00000 -0.00001 0.00000 -0.00001 1.85861 D1 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00606 D2 3.13611 0.00000 0.00000 0.00000 0.00000 3.13612 D3 3.13463 0.00000 -0.00001 0.00000 -0.00001 3.13462 D4 -0.00639 0.00000 0.00000 0.00000 -0.00001 -0.00640 D5 0.01958 0.00000 0.00004 0.00001 0.00005 0.01963 D6 -2.01208 0.00000 0.00005 0.00001 0.00005 -2.01203 D7 2.16867 0.00000 0.00005 0.00001 0.00005 2.16872 D8 -3.12290 0.00000 0.00004 0.00001 0.00004 -3.12286 D9 1.12863 0.00000 0.00004 0.00000 0.00005 1.12867 D10 -0.97381 0.00000 0.00004 0.00000 0.00004 -0.97377 D11 -1.13393 0.00000 0.00000 0.00002 0.00001 -1.13392 D12 1.01528 0.00000 0.00000 0.00001 0.00001 1.01530 D13 3.03204 0.00000 -0.00001 0.00002 0.00001 3.03205 D14 1.01528 0.00000 0.00000 0.00001 0.00001 1.01530 D15 -3.11869 0.00000 0.00000 0.00001 0.00002 -3.11868 D16 -1.10193 0.00000 0.00000 0.00001 0.00001 -1.10192 D17 3.03204 0.00000 -0.00001 0.00002 0.00001 3.03205 D18 -1.10193 0.00000 0.00000 0.00001 0.00001 -1.10192 D19 0.91483 0.00000 -0.00001 0.00002 0.00001 0.91484 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.13611 0.00000 0.00000 0.00000 0.00000 3.13612 D22 3.13463 0.00000 -0.00001 0.00000 -0.00001 3.13462 D23 -0.00639 0.00000 0.00000 0.00000 -0.00001 -0.00640 D24 2.16867 0.00000 0.00005 0.00001 0.00005 2.16872 D25 0.01958 0.00000 0.00004 0.00001 0.00005 0.01963 D26 -2.01208 0.00000 0.00005 0.00001 0.00005 -2.01203 D27 -0.97381 0.00000 0.00004 0.00000 0.00004 -0.97377 D28 -3.12290 0.00000 0.00004 0.00001 0.00004 -3.12286 D29 1.12863 0.00000 0.00004 0.00000 0.00005 1.12867 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000125 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-5.327738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252971 1.543032 -0.106789 2 6 0 -0.511388 2.200501 -0.978909 3 1 0 1.338204 1.579565 -0.221525 4 1 0 -0.084465 2.775475 -1.796376 5 1 0 -1.597529 2.189772 -0.908823 6 6 0 -0.251302 0.732161 1.055795 7 1 0 -1.349305 0.745968 1.067645 8 1 0 0.077130 1.200545 1.995790 9 6 0 -0.252971 -1.543032 -0.106789 10 6 0 0.511388 -2.200501 -0.978909 11 1 0 -1.338204 -1.579565 -0.221525 12 1 0 0.084465 -2.775475 -1.796376 13 1 0 1.597529 -2.189772 -0.908823 14 6 0 0.251302 -0.732161 1.055795 15 1 0 1.349305 -0.745968 1.067645 16 1 0 -0.077130 -1.200545 1.995790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333080 0.000000 3 H 1.091893 2.092888 0.000000 4 H 2.118368 1.086789 2.436051 0.000000 5 H 2.117990 1.088453 3.076241 1.849367 0.000000 6 C 1.504462 2.522636 2.208205 3.512528 2.792255 7 H 2.140535 2.646914 3.095084 3.731130 2.460206 8 H 2.137535 3.192977 2.578846 4.109385 3.495687 9 C 3.127262 3.852455 3.506510 4.640323 4.047829 10 C 3.852455 4.518284 3.942861 5.077759 4.871031 11 H 3.506510 3.942861 4.140441 4.797748 3.840251 12 H 4.640323 5.077759 4.797748 5.553520 5.317004 13 H 4.047829 4.871031 3.840251 5.317004 5.421144 14 C 2.555016 3.649962 2.856042 4.533335 3.976882 15 H 2.796563 4.041316 2.658982 4.760133 4.605304 16 H 3.472322 4.539221 3.827357 5.494480 4.716210 6 7 8 9 10 6 C 0.000000 7 H 1.098154 0.000000 8 H 1.100382 1.761480 0.000000 9 C 2.555016 2.796563 3.472322 0.000000 10 C 3.649962 4.041316 4.539221 1.333080 0.000000 11 H 2.856042 2.658982 3.827357 1.091893 2.092888 12 H 4.533335 4.760133 5.494480 2.118368 1.086789 13 H 3.976882 4.605304 4.716210 2.117990 1.088453 14 C 1.548175 2.178748 2.156218 1.504462 2.522636 15 H 2.178748 3.083564 2.503756 2.140535 2.646914 16 H 2.156218 2.503756 2.406040 2.137535 3.192977 11 12 13 14 15 11 H 0.000000 12 H 2.436051 0.000000 13 H 3.076241 1.849367 0.000000 14 C 2.208205 3.512528 2.792255 0.000000 15 H 3.095084 3.731130 2.460206 1.098154 0.000000 16 H 2.578846 4.109385 3.495687 1.100382 1.761480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251839 1.543217 -0.104932 2 6 0 -0.513002 2.200126 -0.977052 3 1 0 1.337045 1.580546 -0.219668 4 1 0 -0.086501 2.775412 -1.794520 5 1 0 -1.599134 2.188600 -0.906967 6 6 0 -0.251839 0.731976 1.057652 7 1 0 -1.349852 0.744978 1.069501 8 1 0 0.076249 1.200601 1.997647 9 6 0 -0.251839 -1.543217 -0.104932 10 6 0 0.513002 -2.200126 -0.977052 11 1 0 -1.337045 -1.580546 -0.219668 12 1 0 0.086501 -2.775412 -1.794520 13 1 0 1.599134 -2.188600 -0.906967 14 6 0 0.251839 -0.731976 1.057652 15 1 0 1.349852 -0.744978 1.069501 16 1 0 -0.076249 -1.200601 1.997647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257658 2.0862125 1.7264215 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379730503 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702750 A.U. after 4 cycles NFock= 4 Conv=0.65D-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 -0.000000246 0.000000062 0.000000050 2 6 0.000000062 0.000000058 -0.000000072 3 1 -0.000000009 0.000000003 0.000000040 4 1 -0.000000146 -0.000000059 0.000000038 5 1 -0.000000086 -0.000000047 -0.000000005 6 6 0.000000017 0.000000118 -0.000000108 7 1 -0.000000098 -0.000000065 0.000000095 8 1 -0.000000085 -0.000000014 -0.000000039 9 6 0.000000246 -0.000000062 0.000000050 10 6 -0.000000062 -0.000000058 -0.000000072 11 1 0.000000009 -0.000000003 0.000000040 12 1 0.000000146 0.000000059 0.000000038 13 1 0.000000086 0.000000047 -0.000000005 14 6 -0.000000017 -0.000000118 -0.000000108 15 1 0.000000098 0.000000065 0.000000095 16 1 0.000000085 0.000000014 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000246 RMS 0.000000085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000061 Search for a local minimum. Step number 9 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 7 8 9 DE= -3.96D-11 DEPred=-5.33D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.72D-04 DXMaxT set to 3.44D-01 ITU= 0 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00196 0.00274 0.00656 0.01713 0.01903 Eigenvalues --- 0.03173 0.03204 0.03204 0.03756 0.03927 Eigenvalues --- 0.04259 0.04853 0.05376 0.09493 0.09579 Eigenvalues --- 0.12113 0.12947 0.13808 0.15709 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20793 0.21191 Eigenvalues --- 0.21960 0.22000 0.28460 0.29806 0.31523 Eigenvalues --- 0.34976 0.35167 0.35403 0.35749 0.36280 Eigenvalues --- 0.36380 0.36656 0.36778 0.36818 0.37362 Eigenvalues --- 0.63025 0.67757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.78802806D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.00269 0.06177 -0.10487 0.03725 0.00316 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R8 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R9 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R12 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A1 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A2 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A3 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A4 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A5 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A6 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A7 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A8 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A15 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A22 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A23 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A24 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 D1 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D2 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D3 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D4 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D5 0.01963 0.00000 0.00000 0.00000 0.00000 0.01963 D6 -2.01203 0.00000 0.00000 0.00000 0.00000 -2.01202 D7 2.16872 0.00000 0.00000 0.00000 0.00000 2.16872 D8 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D9 1.12867 0.00000 0.00000 0.00000 0.00000 1.12867 D10 -0.97377 0.00000 0.00000 0.00000 0.00000 -0.97377 D11 -1.13392 0.00000 0.00000 0.00000 -0.00001 -1.13392 D12 1.01530 0.00000 0.00000 0.00000 0.00000 1.01529 D13 3.03205 0.00000 0.00000 0.00000 0.00000 3.03205 D14 1.01530 0.00000 0.00000 0.00000 0.00000 1.01529 D15 -3.11868 0.00000 0.00000 0.00000 0.00000 -3.11868 D16 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D17 3.03205 0.00000 0.00000 0.00000 0.00000 3.03205 D18 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D19 0.91484 0.00000 0.00000 0.00000 0.00000 0.91483 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D22 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D23 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D24 2.16872 0.00000 0.00000 0.00000 0.00000 2.16872 D25 0.01963 0.00000 0.00000 0.00000 0.00000 0.01963 D26 -2.01203 0.00000 0.00000 0.00000 0.00000 -2.01202 D27 -0.97377 0.00000 0.00000 0.00000 0.00000 -0.97377 D28 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D29 1.12867 0.00000 0.00000 0.00000 0.00000 1.12867 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.277752D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5045 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0982 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3331 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5045 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0982 -DE/DX = 0.0 ! ! R15 R(14,16) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9885 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.3931 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6184 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8556 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6799 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4645 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.6759 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.3089 -DE/DX = 0.0 ! ! A9 A(1,6,14) 113.6388 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4907 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.6632 -DE/DX = 0.0 ! ! A12 A(8,6,14) 107.8006 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.9885 -DE/DX = 0.0 ! ! A14 A(10,9,14) 125.3931 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.6184 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8556 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.6799 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.4645 -DE/DX = 0.0 ! ! A19 A(6,14,9) 113.6388 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.6632 -DE/DX = 0.0 ! ! A21 A(6,14,16) 107.8006 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.6759 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.3089 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4907 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.3469 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.6862 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.6003 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.3666 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 1.1245 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -115.2806 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 124.2584 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.9267 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 64.6682 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -55.7928 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.9688 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1721 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 173.7237 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1721 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -178.687 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -63.1354 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 173.7237 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -63.1354 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 52.4162 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) -0.3469 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 179.6862 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) 179.6003 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) -0.3666 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 124.2584 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 1.1245 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -115.2806 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -55.7928 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -178.9267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 64.6682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252971 1.543032 -0.106789 2 6 0 -0.511388 2.200501 -0.978909 3 1 0 1.338204 1.579565 -0.221525 4 1 0 -0.084465 2.775475 -1.796376 5 1 0 -1.597529 2.189772 -0.908823 6 6 0 -0.251302 0.732161 1.055795 7 1 0 -1.349305 0.745968 1.067645 8 1 0 0.077130 1.200545 1.995790 9 6 0 -0.252971 -1.543032 -0.106789 10 6 0 0.511388 -2.200501 -0.978909 11 1 0 -1.338204 -1.579565 -0.221525 12 1 0 0.084465 -2.775475 -1.796376 13 1 0 1.597529 -2.189772 -0.908823 14 6 0 0.251302 -0.732161 1.055795 15 1 0 1.349305 -0.745968 1.067645 16 1 0 -0.077130 -1.200545 1.995790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333080 0.000000 3 H 1.091893 2.092888 0.000000 4 H 2.118368 1.086789 2.436051 0.000000 5 H 2.117990 1.088453 3.076241 1.849367 0.000000 6 C 1.504462 2.522636 2.208205 3.512528 2.792255 7 H 2.140535 2.646914 3.095084 3.731130 2.460206 8 H 2.137535 3.192977 2.578846 4.109385 3.495687 9 C 3.127262 3.852455 3.506510 4.640323 4.047829 10 C 3.852455 4.518284 3.942861 5.077759 4.871031 11 H 3.506510 3.942861 4.140441 4.797748 3.840251 12 H 4.640323 5.077759 4.797748 5.553520 5.317004 13 H 4.047829 4.871031 3.840251 5.317004 5.421144 14 C 2.555016 3.649962 2.856042 4.533335 3.976882 15 H 2.796563 4.041316 2.658982 4.760133 4.605304 16 H 3.472322 4.539221 3.827357 5.494480 4.716210 6 7 8 9 10 6 C 0.000000 7 H 1.098154 0.000000 8 H 1.100382 1.761480 0.000000 9 C 2.555016 2.796563 3.472322 0.000000 10 C 3.649962 4.041316 4.539221 1.333080 0.000000 11 H 2.856042 2.658982 3.827357 1.091893 2.092888 12 H 4.533335 4.760133 5.494480 2.118368 1.086789 13 H 3.976882 4.605304 4.716210 2.117990 1.088453 14 C 1.548175 2.178748 2.156218 1.504462 2.522636 15 H 2.178748 3.083564 2.503756 2.140535 2.646914 16 H 2.156218 2.503756 2.406040 2.137535 3.192977 11 12 13 14 15 11 H 0.000000 12 H 2.436051 0.000000 13 H 3.076241 1.849367 0.000000 14 C 2.208205 3.512528 2.792255 0.000000 15 H 3.095084 3.731130 2.460206 1.098154 0.000000 16 H 2.578846 4.109385 3.495687 1.100382 1.761480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251839 1.543217 -0.104932 2 6 0 -0.513002 2.200126 -0.977052 3 1 0 1.337045 1.580546 -0.219668 4 1 0 -0.086501 2.775412 -1.794520 5 1 0 -1.599134 2.188600 -0.906967 6 6 0 -0.251839 0.731976 1.057652 7 1 0 -1.349852 0.744978 1.069501 8 1 0 0.076249 1.200601 1.997647 9 6 0 -0.251839 -1.543217 -0.104932 10 6 0 0.513002 -2.200126 -0.977052 11 1 0 -1.337045 -1.580546 -0.219668 12 1 0 0.086501 -2.775412 -1.794520 13 1 0 1.599134 -2.188600 -0.906967 14 6 0 0.251839 -0.731976 1.057652 15 1 0 1.349852 -0.744978 1.069501 16 1 0 -0.076249 -1.200601 1.997647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257658 2.0862125 1.7264215 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54874 -0.46608 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36681 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25125 -0.24811 Alpha virt. eigenvalues -- 0.02489 0.02687 0.11237 0.11333 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15284 0.17490 0.17980 0.18980 Alpha virt. eigenvalues -- 0.19558 0.19994 0.23966 0.29273 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38772 0.48947 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53734 0.53895 0.58333 0.62160 0.63043 Alpha virt. eigenvalues -- 0.65141 0.66094 0.68130 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75280 0.77500 0.80875 0.85474 0.85724 Alpha virt. eigenvalues -- 0.85975 0.87873 0.89509 0.91410 0.92695 Alpha virt. eigenvalues -- 0.93918 0.95241 0.98145 0.98451 1.10936 Alpha virt. eigenvalues -- 1.12512 1.16422 1.24001 1.33582 1.34258 Alpha virt. eigenvalues -- 1.38521 1.48502 1.49229 1.61328 1.62607 Alpha virt. eigenvalues -- 1.66848 1.71054 1.75788 1.86738 1.88737 Alpha virt. eigenvalues -- 1.89326 1.95109 1.98670 1.98685 2.02344 Alpha virt. eigenvalues -- 2.12202 2.16631 2.20094 2.22306 2.25633 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44871 2.46312 2.50952 Alpha virt. eigenvalues -- 2.59540 2.60954 2.76738 2.80209 2.87483 Alpha virt. eigenvalues -- 2.89971 4.08546 4.14662 4.18872 4.35808 Alpha virt. eigenvalues -- 4.38745 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751781 0.686438 0.367088 -0.023789 -0.035086 0.398226 2 C 0.686438 5.006084 -0.046709 0.364659 0.368448 -0.032957 3 H 0.367088 -0.046709 0.613469 -0.008364 0.006194 -0.059287 4 H -0.023789 0.364659 -0.008364 0.569669 -0.044171 0.005052 5 H -0.035086 0.368448 0.006194 -0.044171 0.577615 -0.012901 6 C 0.398226 -0.032957 -0.059287 0.005052 -0.012901 5.065672 7 H -0.039809 -0.006552 0.005467 0.000050 0.007158 0.367778 8 H -0.035533 0.000281 -0.001345 -0.000210 0.000180 0.361447 9 C 0.002750 0.001435 -0.000465 -0.000024 -0.000008 -0.046716 10 C 0.001435 -0.000159 0.000219 0.000010 0.000006 -0.000634 11 H -0.000465 0.000219 0.000040 0.000001 0.000017 -0.001751 12 H -0.000024 0.000010 0.000001 0.000000 0.000000 -0.000135 13 H -0.000008 0.000006 0.000017 0.000000 0.000000 0.000213 14 C -0.046716 -0.000634 -0.001751 -0.000135 0.000213 0.338093 15 H -0.005608 0.000154 0.004000 0.000004 0.000015 -0.037227 16 H 0.004962 -0.000106 -0.000054 0.000003 -0.000007 -0.037182 7 8 9 10 11 12 1 C -0.039809 -0.035533 0.002750 0.001435 -0.000465 -0.000024 2 C -0.006552 0.000281 0.001435 -0.000159 0.000219 0.000010 3 H 0.005467 -0.001345 -0.000465 0.000219 0.000040 0.000001 4 H 0.000050 -0.000210 -0.000024 0.000010 0.000001 0.000000 5 H 0.007158 0.000180 -0.000008 0.000006 0.000017 0.000000 6 C 0.367778 0.361447 -0.046716 -0.000634 -0.001751 -0.000135 7 H 0.598436 -0.034719 -0.005608 0.000154 0.004000 0.000004 8 H -0.034719 0.603560 0.004962 -0.000106 -0.000054 0.000003 9 C -0.005608 0.004962 4.751781 0.686438 0.367088 -0.023789 10 C 0.000154 -0.000106 0.686438 5.006084 -0.046709 0.364659 11 H 0.004000 -0.000054 0.367088 -0.046709 0.613469 -0.008364 12 H 0.000004 0.000003 -0.023789 0.364659 -0.008364 0.569669 13 H 0.000015 -0.000007 -0.035086 0.368448 0.006194 -0.044171 14 C -0.037227 -0.037182 0.398226 -0.032957 -0.059287 0.005052 15 H 0.005248 -0.002651 -0.039809 -0.006552 0.005467 0.000050 16 H -0.002651 -0.003262 -0.035533 0.000281 -0.001345 -0.000210 13 14 15 16 1 C -0.000008 -0.046716 -0.005608 0.004962 2 C 0.000006 -0.000634 0.000154 -0.000106 3 H 0.000017 -0.001751 0.004000 -0.000054 4 H 0.000000 -0.000135 0.000004 0.000003 5 H 0.000000 0.000213 0.000015 -0.000007 6 C 0.000213 0.338093 -0.037227 -0.037182 7 H 0.000015 -0.037227 0.005248 -0.002651 8 H -0.000007 -0.037182 -0.002651 -0.003262 9 C -0.035086 0.398226 -0.039809 -0.035533 10 C 0.368448 -0.032957 -0.006552 0.000281 11 H 0.006194 -0.059287 0.005467 -0.001345 12 H -0.044171 0.005052 0.000050 -0.000210 13 H 0.577615 -0.012901 0.007158 0.000180 14 C -0.012901 5.065672 0.367778 0.361447 15 H 0.007158 0.367778 0.598436 -0.034719 16 H 0.000180 0.361447 -0.034719 0.603560 Mulliken charges: 1 1 C -0.025644 2 C -0.340617 3 H 0.121481 4 H 0.137245 5 H 0.132330 6 C -0.307690 7 H 0.138257 8 H 0.144637 9 C -0.025644 10 C -0.340617 11 H 0.121481 12 H 0.137245 13 H 0.132330 14 C -0.307690 15 H 0.138257 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095838 2 C -0.071042 6 C -0.024795 9 C 0.095838 10 C -0.071042 14 C -0.024795 Electronic spatial extent (au): = 754.5035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4393 Tot= 0.4393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8756 YY= -40.4206 ZZ= -37.5882 XY= 0.3052 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0858 YY= -2.4591 ZZ= 0.3732 XY= 0.3052 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6965 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6137 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9712 XYZ= 0.3865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6867 YYYY= -712.9041 ZZZZ= -247.2319 XXXY= 37.0602 XXXZ= 0.0000 YYYX= 44.0848 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.0452 XXZZ= -62.2938 YYZZ= -139.1636 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4452 N-N= 2.166379730503D+02 E-N=-9.753062587853D+02 KE= 2.322192543581D+02 Symmetry A KE= 1.172015434488D+02 Symmetry B KE= 1.150177109093D+02 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C6H10|PTF11|12-Feb -2014|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafi ne||Title Card Required||0,1|C,0.2529705707,1.5430318249,-0.1067888697 |C,-0.511387771,2.2005013569,-0.978908745|H,1.3382037274,1.5795646799, -0.221524851|H,-0.0844648828,2.7754749394,-1.7963763331|H,-1.597528562 3,2.1897724845,-0.9088231759|C,-0.2513015634,0.732160565,1.0557954101| H,-1.3493047919,0.745967916,1.0676445439|H,0.0771300588,1.20054487,1.9 957900206|C,-0.2529705707,-1.5430318249,-0.1067888697|C,0.511387771,-2 .2005013569,-0.978908745|H,-1.3382037274,-1.5795646799,-0.221524851|H, 0.0844648828,-2.7754749394,-1.7963763331|H,1.5975285623,-2.1897724845, -0.9088231759|C,0.2513015634,-0.732160565,1.0557954101|H,1.3493047919, -0.745967916,1.0676445439|H,-0.0771300588,-1.20054487,1.9957900206||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.6107028|RMSD=6.459e-009|RMSF= 8.534e-008|Dipole=0.,0.,0.1728533|Quadrupole=1.551104,-1.8285964,0.277 4924,0.2244669,0.,0.|PG=C02 [X(C6H10)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 17:38:25 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2529705707,1.5430318249,-0.1067888697 C,0,-0.511387771,2.2005013569,-0.978908745 H,0,1.3382037274,1.5795646799,-0.221524851 H,0,-0.0844648828,2.7754749394,-1.7963763331 H,0,-1.5975285623,2.1897724845,-0.9088231759 C,0,-0.2513015634,0.732160565,1.0557954101 H,0,-1.3493047919,0.745967916,1.0676445439 H,0,0.0771300588,1.20054487,1.9957900206 C,0,-0.2529705707,-1.5430318249,-0.1067888697 C,0,0.511387771,-2.2005013569,-0.978908745 H,0,-1.3382037274,-1.5795646799,-0.221524851 H,0,0.0844648828,-2.7754749394,-1.7963763331 H,0,1.5975285623,-2.1897724845,-0.9088231759 C,0,0.2513015634,-0.732160565,1.0557954101 H,0,1.3493047919,-0.745967916,1.0676445439 H,0,-0.0771300588,-1.20054487,1.9957900206 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5045 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1004 calculate D2E/DX2 analytically ! ! R8 R(6,14) 1.5482 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.3331 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5045 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0982 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.1004 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9885 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.3931 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 115.6184 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.8556 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.6799 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 116.4645 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 109.6759 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 109.3089 calculate D2E/DX2 analytically ! ! A9 A(1,6,14) 113.6388 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.4907 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 109.6632 calculate D2E/DX2 analytically ! ! A12 A(8,6,14) 107.8006 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 118.9885 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 125.3931 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 115.6184 calculate D2E/DX2 analytically ! ! A16 A(9,10,12) 121.8556 calculate D2E/DX2 analytically ! ! A17 A(9,10,13) 121.6799 calculate D2E/DX2 analytically ! ! A18 A(12,10,13) 116.4645 calculate D2E/DX2 analytically ! ! A19 A(6,14,9) 113.6388 calculate D2E/DX2 analytically ! ! A20 A(6,14,15) 109.6632 calculate D2E/DX2 analytically ! ! A21 A(6,14,16) 107.8006 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 109.6759 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 109.3089 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 106.4907 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.3469 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.6862 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 179.6003 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) -0.3666 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 1.1245 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -115.2806 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 124.2584 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -178.9267 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 64.6682 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,14) -55.7928 calculate D2E/DX2 analytically ! ! D11 D(1,6,14,9) -64.9688 calculate D2E/DX2 analytically ! ! D12 D(1,6,14,15) 58.1721 calculate D2E/DX2 analytically ! ! D13 D(1,6,14,16) 173.7237 calculate D2E/DX2 analytically ! ! D14 D(7,6,14,9) 58.1721 calculate D2E/DX2 analytically ! ! D15 D(7,6,14,15) -178.687 calculate D2E/DX2 analytically ! ! D16 D(7,6,14,16) -63.1354 calculate D2E/DX2 analytically ! ! D17 D(8,6,14,9) 173.7237 calculate D2E/DX2 analytically ! ! D18 D(8,6,14,15) -63.1354 calculate D2E/DX2 analytically ! ! D19 D(8,6,14,16) 52.4162 calculate D2E/DX2 analytically ! ! D20 D(11,9,10,12) -0.3469 calculate D2E/DX2 analytically ! ! D21 D(11,9,10,13) 179.6862 calculate D2E/DX2 analytically ! ! D22 D(14,9,10,12) 179.6003 calculate D2E/DX2 analytically ! ! D23 D(14,9,10,13) -0.3666 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,6) 124.2584 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,15) 1.1245 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,16) -115.2806 calculate D2E/DX2 analytically ! ! D27 D(11,9,14,6) -55.7928 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) -178.9267 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) 64.6682 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252971 1.543032 -0.106789 2 6 0 -0.511388 2.200501 -0.978909 3 1 0 1.338204 1.579565 -0.221525 4 1 0 -0.084465 2.775475 -1.796376 5 1 0 -1.597529 2.189772 -0.908823 6 6 0 -0.251302 0.732161 1.055795 7 1 0 -1.349305 0.745968 1.067645 8 1 0 0.077130 1.200545 1.995790 9 6 0 -0.252971 -1.543032 -0.106789 10 6 0 0.511388 -2.200501 -0.978909 11 1 0 -1.338204 -1.579565 -0.221525 12 1 0 0.084465 -2.775475 -1.796376 13 1 0 1.597529 -2.189772 -0.908823 14 6 0 0.251302 -0.732161 1.055795 15 1 0 1.349305 -0.745968 1.067645 16 1 0 -0.077130 -1.200545 1.995790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333080 0.000000 3 H 1.091893 2.092888 0.000000 4 H 2.118368 1.086789 2.436051 0.000000 5 H 2.117990 1.088453 3.076241 1.849367 0.000000 6 C 1.504462 2.522636 2.208205 3.512528 2.792255 7 H 2.140535 2.646914 3.095084 3.731130 2.460206 8 H 2.137535 3.192977 2.578846 4.109385 3.495687 9 C 3.127262 3.852455 3.506510 4.640323 4.047829 10 C 3.852455 4.518284 3.942861 5.077759 4.871031 11 H 3.506510 3.942861 4.140441 4.797748 3.840251 12 H 4.640323 5.077759 4.797748 5.553520 5.317004 13 H 4.047829 4.871031 3.840251 5.317004 5.421144 14 C 2.555016 3.649962 2.856042 4.533335 3.976882 15 H 2.796563 4.041316 2.658982 4.760133 4.605304 16 H 3.472322 4.539221 3.827357 5.494480 4.716210 6 7 8 9 10 6 C 0.000000 7 H 1.098154 0.000000 8 H 1.100382 1.761480 0.000000 9 C 2.555016 2.796563 3.472322 0.000000 10 C 3.649962 4.041316 4.539221 1.333080 0.000000 11 H 2.856042 2.658982 3.827357 1.091893 2.092888 12 H 4.533335 4.760133 5.494480 2.118368 1.086789 13 H 3.976882 4.605304 4.716210 2.117990 1.088453 14 C 1.548175 2.178748 2.156218 1.504462 2.522636 15 H 2.178748 3.083564 2.503756 2.140535 2.646914 16 H 2.156218 2.503756 2.406040 2.137535 3.192977 11 12 13 14 15 11 H 0.000000 12 H 2.436051 0.000000 13 H 3.076241 1.849367 0.000000 14 C 2.208205 3.512528 2.792255 0.000000 15 H 3.095084 3.731130 2.460206 1.098154 0.000000 16 H 2.578846 4.109385 3.495687 1.100382 1.761480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251839 1.543217 -0.104932 2 6 0 -0.513002 2.200126 -0.977052 3 1 0 1.337045 1.580546 -0.219668 4 1 0 -0.086501 2.775412 -1.794520 5 1 0 -1.599134 2.188600 -0.906967 6 6 0 -0.251839 0.731976 1.057652 7 1 0 -1.349852 0.744978 1.069501 8 1 0 0.076249 1.200601 1.997647 9 6 0 -0.251839 -1.543217 -0.104932 10 6 0 0.513002 -2.200126 -0.977052 11 1 0 -1.337045 -1.580546 -0.219668 12 1 0 0.086501 -2.775412 -1.794520 13 1 0 1.599134 -2.188600 -0.906967 14 6 0 0.251839 -0.731976 1.057652 15 1 0 1.349852 -0.744978 1.069501 16 1 0 -0.076249 -1.200601 1.997647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8257658 2.0862125 1.7264215 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6379730503 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= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFIRCGAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.610702750 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 5.38D+01 4.12D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 9.22D+00 9.45D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.47D-01 8.50D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-03 5.77D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 9.51D-06 3.42D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.73D-08 1.80D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-11 5.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.57D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.49D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 61.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18451 -10.18450 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80811 -0.76347 -0.70967 -0.62942 Alpha occ. eigenvalues -- -0.55324 -0.54874 -0.46608 -0.45443 -0.42902 Alpha occ. eigenvalues -- -0.42860 -0.39370 -0.36681 -0.35615 -0.33407 Alpha occ. eigenvalues -- -0.32992 -0.25125 -0.24811 Alpha virt. eigenvalues -- 0.02489 0.02687 0.11237 0.11333 0.12985 Alpha virt. eigenvalues -- 0.14317 0.15284 0.17490 0.17980 0.18980 Alpha virt. eigenvalues -- 0.19558 0.19994 0.23966 0.29273 0.31376 Alpha virt. eigenvalues -- 0.36531 0.38772 0.48947 0.49549 0.51485 Alpha virt. eigenvalues -- 0.53734 0.53895 0.58333 0.62160 0.63043 Alpha virt. eigenvalues -- 0.65141 0.66094 0.68130 0.68242 0.71041 Alpha virt. eigenvalues -- 0.75280 0.77500 0.80875 0.85474 0.85724 Alpha virt. eigenvalues -- 0.85975 0.87873 0.89509 0.91410 0.92695 Alpha virt. eigenvalues -- 0.93918 0.95241 0.98145 0.98451 1.10936 Alpha virt. eigenvalues -- 1.12512 1.16422 1.24001 1.33582 1.34258 Alpha virt. eigenvalues -- 1.38521 1.48502 1.49229 1.61328 1.62607 Alpha virt. eigenvalues -- 1.66848 1.71054 1.75788 1.86738 1.88737 Alpha virt. eigenvalues -- 1.89326 1.95109 1.98670 1.98685 2.02344 Alpha virt. eigenvalues -- 2.12202 2.16631 2.20094 2.22306 2.25633 Alpha virt. eigenvalues -- 2.32550 2.36191 2.44871 2.46312 2.50952 Alpha virt. eigenvalues -- 2.59540 2.60954 2.76738 2.80209 2.87483 Alpha virt. eigenvalues -- 2.89971 4.08546 4.14662 4.18872 4.35808 Alpha virt. eigenvalues -- 4.38745 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.751779 0.686438 0.367089 -0.023789 -0.035086 0.398226 2 C 0.686438 5.006085 -0.046709 0.364659 0.368448 -0.032957 3 H 0.367089 -0.046709 0.613469 -0.008364 0.006194 -0.059287 4 H -0.023789 0.364659 -0.008364 0.569669 -0.044171 0.005052 5 H -0.035086 0.368448 0.006194 -0.044171 0.577615 -0.012901 6 C 0.398226 -0.032957 -0.059287 0.005052 -0.012901 5.065672 7 H -0.039809 -0.006552 0.005467 0.000050 0.007158 0.367778 8 H -0.035533 0.000281 -0.001345 -0.000210 0.000180 0.361447 9 C 0.002750 0.001435 -0.000465 -0.000024 -0.000008 -0.046716 10 C 0.001435 -0.000159 0.000219 0.000010 0.000006 -0.000634 11 H -0.000465 0.000219 0.000040 0.000001 0.000017 -0.001751 12 H -0.000024 0.000010 0.000001 0.000000 0.000000 -0.000135 13 H -0.000008 0.000006 0.000017 0.000000 0.000000 0.000213 14 C -0.046716 -0.000634 -0.001751 -0.000135 0.000213 0.338093 15 H -0.005608 0.000154 0.004000 0.000004 0.000015 -0.037227 16 H 0.004962 -0.000106 -0.000054 0.000003 -0.000007 -0.037182 7 8 9 10 11 12 1 C -0.039809 -0.035533 0.002750 0.001435 -0.000465 -0.000024 2 C -0.006552 0.000281 0.001435 -0.000159 0.000219 0.000010 3 H 0.005467 -0.001345 -0.000465 0.000219 0.000040 0.000001 4 H 0.000050 -0.000210 -0.000024 0.000010 0.000001 0.000000 5 H 0.007158 0.000180 -0.000008 0.000006 0.000017 0.000000 6 C 0.367778 0.361447 -0.046716 -0.000634 -0.001751 -0.000135 7 H 0.598436 -0.034719 -0.005608 0.000154 0.004000 0.000004 8 H -0.034719 0.603560 0.004962 -0.000106 -0.000054 0.000003 9 C -0.005608 0.004962 4.751779 0.686438 0.367089 -0.023789 10 C 0.000154 -0.000106 0.686438 5.006085 -0.046709 0.364659 11 H 0.004000 -0.000054 0.367089 -0.046709 0.613469 -0.008364 12 H 0.000004 0.000003 -0.023789 0.364659 -0.008364 0.569669 13 H 0.000015 -0.000007 -0.035086 0.368448 0.006194 -0.044171 14 C -0.037227 -0.037182 0.398226 -0.032957 -0.059287 0.005052 15 H 0.005248 -0.002651 -0.039809 -0.006552 0.005467 0.000050 16 H -0.002651 -0.003262 -0.035533 0.000281 -0.001345 -0.000210 13 14 15 16 1 C -0.000008 -0.046716 -0.005608 0.004962 2 C 0.000006 -0.000634 0.000154 -0.000106 3 H 0.000017 -0.001751 0.004000 -0.000054 4 H 0.000000 -0.000135 0.000004 0.000003 5 H 0.000000 0.000213 0.000015 -0.000007 6 C 0.000213 0.338093 -0.037227 -0.037182 7 H 0.000015 -0.037227 0.005248 -0.002651 8 H -0.000007 -0.037182 -0.002651 -0.003262 9 C -0.035086 0.398226 -0.039809 -0.035533 10 C 0.368448 -0.032957 -0.006552 0.000281 11 H 0.006194 -0.059287 0.005467 -0.001345 12 H -0.044171 0.005052 0.000050 -0.000210 13 H 0.577615 -0.012901 0.007158 0.000180 14 C -0.012901 5.065672 0.367778 0.361447 15 H 0.007158 0.367778 0.598436 -0.034719 16 H 0.000180 0.361447 -0.034719 0.603560 Mulliken charges: 1 1 C -0.025643 2 C -0.340618 3 H 0.121481 4 H 0.137245 5 H 0.132330 6 C -0.307690 7 H 0.138257 8 H 0.144637 9 C -0.025643 10 C -0.340618 11 H 0.121481 12 H 0.137245 13 H 0.132330 14 C -0.307690 15 H 0.138257 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095838 2 C -0.071043 6 C -0.024795 9 C 0.095838 10 C -0.071043 14 C -0.024795 APT charges: 1 1 C 0.048643 2 C -0.093371 3 H -0.010885 4 H 0.017713 5 H 0.016783 6 C 0.129594 7 H -0.041192 8 H -0.067284 9 C 0.048643 10 C -0.093371 11 H -0.010885 12 H 0.017713 13 H 0.016783 14 C 0.129594 15 H -0.041192 16 H -0.067284 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037758 2 C -0.058876 6 C 0.021118 9 C 0.037758 10 C -0.058876 14 C 0.021118 Electronic spatial extent (au): = 754.5035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4394 Tot= 0.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8756 YY= -40.4206 ZZ= -37.5882 XY= 0.3053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0858 YY= -2.4591 ZZ= 0.3732 XY= 0.3053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6965 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6137 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9712 XYZ= 0.3865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.6867 YYYY= -712.9042 ZZZZ= -247.2319 XXXY= 37.0601 XXXZ= 0.0000 YYYX= 44.0848 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -126.0452 XXZZ= -62.2938 YYZZ= -139.1637 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.4452 N-N= 2.166379730503D+02 E-N=-9.753062566146D+02 KE= 2.322192543938D+02 Symmetry A KE= 1.172015434945D+02 Symmetry B KE= 1.150177108993D+02 Exact polarizability: 60.269 -8.147 60.291 0.000 0.000 63.750 Approx polarizability: 91.740 -13.984 73.772 0.000 0.000 92.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8377 -0.0009 -0.0006 -0.0005 3.9448 5.0754 Low frequencies --- 65.6748 101.7135 108.1470 Diagonal vibrational polarizability: 0.6122468 3.4484787 1.9318979 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 65.6742 101.7097 108.1470 Red. masses -- 2.6797 2.2049 2.0293 Frc consts -- 0.0068 0.0134 0.0140 IR Inten -- 0.0204 0.0304 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 -0.01 -0.12 -0.12 -0.01 0.12 0.07 2 6 -0.06 0.22 0.12 0.03 0.13 0.03 0.06 0.10 -0.01 3 1 -0.04 -0.17 -0.24 -0.01 -0.38 -0.28 0.00 0.28 0.27 4 1 -0.09 0.23 0.11 0.06 0.08 0.01 0.13 0.22 0.12 5 1 -0.05 0.40 0.29 0.04 0.40 0.19 0.05 -0.05 -0.21 6 6 0.01 0.00 -0.05 -0.03 -0.03 -0.07 -0.09 -0.03 -0.07 7 1 0.02 0.03 0.00 -0.03 -0.01 -0.07 -0.10 -0.17 -0.22 8 1 0.07 0.00 -0.07 -0.03 0.05 -0.10 -0.28 -0.04 0.01 9 6 0.03 0.00 -0.07 -0.01 -0.12 0.12 0.01 -0.12 0.07 10 6 0.06 -0.22 0.12 0.03 0.13 -0.03 -0.06 -0.10 -0.01 11 1 0.04 0.17 -0.24 -0.01 -0.38 0.28 0.00 -0.28 0.27 12 1 0.09 -0.23 0.11 0.06 0.08 -0.01 -0.13 -0.22 0.12 13 1 0.05 -0.40 0.29 0.04 0.40 -0.19 -0.05 0.05 -0.21 14 6 -0.01 0.00 -0.05 -0.03 -0.03 0.07 0.09 0.03 -0.07 15 1 -0.02 -0.03 0.00 -0.03 -0.01 0.07 0.10 0.17 -0.22 16 1 -0.07 0.00 -0.07 -0.03 0.05 0.10 0.28 0.04 0.01 4 5 6 A B A Frequencies -- 264.2921 345.7943 422.8920 Red. masses -- 2.1301 1.7068 2.1038 Frc consts -- 0.0877 0.1202 0.2217 IR Inten -- 0.1309 1.9538 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 0.00 -0.06 -0.03 0.06 0.12 -0.06 -0.01 2 6 -0.06 0.00 0.02 0.05 -0.02 -0.02 -0.01 -0.08 0.11 3 1 0.08 0.38 0.04 -0.06 -0.28 -0.05 0.12 -0.06 -0.02 4 1 -0.21 0.14 0.04 0.16 -0.28 -0.14 -0.23 0.02 0.07 5 1 -0.06 -0.27 0.03 0.05 0.25 0.02 0.00 -0.22 0.31 6 6 0.13 0.05 -0.03 -0.02 0.07 0.13 -0.03 -0.04 -0.10 7 1 0.13 0.23 0.07 -0.02 0.17 0.33 -0.04 -0.11 -0.37 8 1 0.28 -0.06 -0.03 0.22 -0.04 0.10 -0.29 -0.02 -0.02 9 6 -0.08 -0.14 0.00 -0.06 -0.03 -0.06 -0.12 0.06 -0.01 10 6 0.06 0.00 0.02 0.05 -0.02 0.02 0.01 0.08 0.11 11 1 -0.08 -0.38 0.04 -0.06 -0.28 0.05 -0.12 0.06 -0.02 12 1 0.21 -0.14 0.04 0.16 -0.28 0.14 0.23 -0.02 0.07 13 1 0.06 0.27 0.03 0.05 0.25 -0.02 0.00 0.22 0.31 14 6 -0.13 -0.05 -0.03 -0.02 0.07 -0.13 0.03 0.04 -0.10 15 1 -0.13 -0.23 0.07 -0.02 0.17 -0.33 0.04 0.11 -0.37 16 1 -0.28 0.06 -0.03 0.22 -0.04 -0.10 0.29 0.02 -0.02 7 8 9 B A B Frequencies -- 437.8607 623.9338 663.5677 Red. masses -- 1.9869 1.4741 1.4003 Frc consts -- 0.2244 0.3381 0.3633 IR Inten -- 0.0639 5.8602 9.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.02 -0.03 -0.12 -0.05 -0.01 0.09 0.04 2 6 -0.02 -0.08 0.09 0.01 0.00 0.03 -0.02 0.01 -0.04 3 1 0.10 -0.18 -0.10 -0.01 0.16 0.18 -0.03 -0.09 -0.18 4 1 -0.23 -0.20 -0.10 0.07 0.38 0.33 0.03 -0.30 -0.24 5 1 0.00 -0.06 0.39 0.00 -0.25 -0.21 -0.01 0.27 0.06 6 6 -0.06 0.11 -0.01 0.02 -0.04 -0.01 0.05 -0.06 0.00 7 1 -0.07 0.14 -0.23 0.02 0.01 0.13 0.04 -0.28 -0.22 8 1 -0.23 0.07 0.06 0.15 0.07 -0.11 -0.25 -0.08 0.12 9 6 0.11 -0.01 -0.02 0.03 0.12 -0.05 -0.01 0.09 -0.04 10 6 -0.02 -0.08 -0.09 -0.01 0.00 0.03 -0.02 0.01 0.04 11 1 0.10 -0.18 0.10 0.01 -0.16 0.18 -0.03 -0.09 0.18 12 1 -0.23 -0.20 0.10 -0.07 -0.38 0.33 0.03 -0.30 0.24 13 1 0.00 -0.06 -0.39 0.00 0.25 -0.21 -0.01 0.27 -0.06 14 6 -0.06 0.11 0.01 -0.02 0.04 -0.01 0.05 -0.06 0.00 15 1 -0.07 0.14 0.23 -0.02 -0.01 0.13 0.04 -0.28 0.22 16 1 -0.23 0.07 -0.06 -0.15 -0.07 -0.11 -0.25 -0.08 -0.12 10 11 12 A B B Frequencies -- 834.0129 878.8197 936.6512 Red. masses -- 2.2810 1.7598 1.3426 Frc consts -- 0.9348 0.8008 0.6940 IR Inten -- 0.0853 1.0576 52.4265 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.10 0.07 0.08 -0.03 0.01 0.03 0.01 2 6 -0.01 0.05 -0.06 0.02 0.04 -0.06 0.00 -0.09 -0.08 3 1 0.07 0.11 -0.06 0.08 -0.04 0.01 0.00 -0.01 -0.01 4 1 -0.20 0.25 -0.02 -0.31 0.01 -0.25 -0.01 0.42 0.28 5 1 0.00 -0.13 0.03 0.03 -0.11 0.22 0.02 0.37 0.29 6 6 -0.03 0.09 0.17 -0.08 -0.10 0.00 0.00 0.00 0.02 7 1 -0.04 -0.01 -0.16 -0.07 0.18 0.25 0.00 -0.01 0.00 8 1 -0.36 0.35 0.15 0.25 -0.28 -0.02 -0.02 -0.03 0.03 9 6 -0.06 0.00 -0.10 0.07 0.08 0.03 0.01 0.03 -0.01 10 6 0.01 -0.05 -0.06 0.02 0.04 0.06 0.00 -0.09 0.08 11 1 -0.07 -0.11 -0.06 0.08 -0.04 -0.01 0.00 -0.01 0.01 12 1 0.20 -0.25 -0.02 -0.31 0.01 0.25 -0.01 0.42 -0.28 13 1 0.00 0.13 0.03 0.03 -0.11 -0.22 0.02 0.37 -0.29 14 6 0.03 -0.09 0.17 -0.08 -0.10 0.00 0.00 0.00 -0.02 15 1 0.04 0.01 -0.16 -0.07 0.18 -0.25 0.00 -0.01 0.00 16 1 0.36 -0.35 0.15 0.25 -0.28 0.02 -0.02 -0.03 -0.03 13 14 15 A A B Frequencies -- 938.0048 949.8431 992.8661 Red. masses -- 1.3514 1.2885 1.8936 Frc consts -- 0.7006 0.6849 1.0998 IR Inten -- 21.4449 3.7930 1.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.02 -0.04 -0.07 2 6 0.01 0.10 0.07 -0.04 -0.01 0.04 0.02 0.05 -0.04 3 1 0.01 0.00 0.03 -0.03 0.16 -0.23 0.02 -0.10 -0.06 4 1 -0.05 -0.39 -0.31 0.30 -0.14 0.13 -0.21 0.26 -0.02 5 1 -0.01 -0.41 -0.25 -0.07 0.15 -0.31 0.02 -0.29 -0.04 6 6 -0.01 0.00 0.00 0.09 0.00 0.01 0.01 0.03 0.17 7 1 -0.01 0.00 0.03 0.09 0.00 -0.32 0.00 -0.26 -0.06 8 1 0.02 0.01 -0.02 -0.20 0.03 0.10 -0.29 -0.06 0.30 9 6 0.00 0.03 -0.02 0.00 0.02 0.00 0.02 -0.04 0.07 10 6 -0.01 -0.10 0.07 0.04 0.01 0.04 0.02 0.05 0.04 11 1 -0.01 0.00 0.03 0.03 -0.16 -0.23 0.02 -0.10 0.06 12 1 0.05 0.39 -0.31 -0.30 0.14 0.13 -0.21 0.26 0.02 13 1 0.01 0.41 -0.25 0.07 -0.15 -0.31 0.02 -0.29 0.04 14 6 0.01 0.00 0.00 -0.09 0.00 0.01 0.01 0.03 -0.17 15 1 0.01 0.00 0.03 -0.09 0.00 -0.32 0.00 -0.26 0.06 16 1 -0.02 -0.01 -0.02 0.20 -0.03 0.10 -0.29 -0.06 -0.30 16 17 18 A B A Frequencies -- 1033.0502 1033.2986 1043.4515 Red. masses -- 1.4755 1.1256 1.6498 Frc consts -- 0.9278 0.7081 1.0584 IR Inten -- 5.0336 9.0325 0.6875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.02 0.05 0.03 -0.01 0.03 0.05 2 6 0.00 -0.02 0.03 -0.02 -0.02 0.01 -0.01 -0.03 0.03 3 1 0.00 0.37 0.33 -0.01 -0.34 -0.41 -0.03 -0.41 -0.21 4 1 0.09 -0.21 -0.05 0.12 0.13 0.18 0.10 0.11 0.19 5 1 0.00 0.26 0.14 -0.04 -0.16 -0.28 -0.02 -0.21 -0.20 6 6 -0.04 0.11 -0.04 -0.01 -0.01 -0.01 -0.06 0.14 -0.05 7 1 -0.04 0.16 -0.05 0.00 0.17 -0.04 -0.05 0.26 -0.03 8 1 0.04 0.21 -0.12 0.02 -0.10 0.03 0.01 0.18 -0.09 9 6 0.02 0.05 -0.02 0.02 0.05 -0.03 0.01 -0.03 0.05 10 6 0.00 0.02 0.03 -0.02 -0.02 -0.01 0.01 0.03 0.03 11 1 0.00 -0.37 0.33 -0.01 -0.34 0.41 0.03 0.41 -0.21 12 1 -0.09 0.21 -0.05 0.12 0.13 -0.18 -0.10 -0.11 0.19 13 1 0.00 -0.26 0.14 -0.04 -0.16 0.28 0.02 0.21 -0.20 14 6 0.04 -0.11 -0.04 -0.01 -0.01 0.01 0.06 -0.14 -0.05 15 1 0.04 -0.16 -0.05 0.00 0.17 0.04 0.05 -0.26 -0.03 16 1 -0.04 -0.21 -0.12 0.02 -0.10 -0.03 -0.01 -0.18 -0.09 19 20 21 B A A Frequencies -- 1062.2338 1203.8328 1252.1372 Red. masses -- 1.3206 2.1102 1.1765 Frc consts -- 0.8779 1.8018 1.0868 IR Inten -- 12.3471 0.0330 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 -0.13 -0.04 0.07 0.01 0.05 0.02 2 6 -0.04 0.00 0.02 0.05 0.03 -0.04 0.00 -0.01 0.01 3 1 0.04 0.41 -0.12 -0.10 -0.19 0.26 0.00 -0.03 -0.05 4 1 0.18 -0.12 0.05 -0.22 0.10 -0.13 0.03 -0.06 -0.01 5 1 -0.06 0.24 -0.15 0.06 -0.16 0.22 0.01 0.02 0.03 6 6 -0.02 -0.02 0.05 0.14 0.04 -0.03 0.03 -0.07 0.00 7 1 -0.02 0.26 -0.11 0.14 0.02 -0.36 0.03 -0.17 0.07 8 1 -0.03 -0.24 0.16 -0.14 0.11 0.03 0.03 0.59 -0.32 9 6 0.06 -0.02 0.06 0.13 0.04 0.07 -0.01 -0.05 0.02 10 6 -0.04 0.00 -0.02 -0.05 -0.03 -0.04 0.00 0.01 0.01 11 1 0.04 0.41 0.12 0.10 0.19 0.26 0.00 0.03 -0.05 12 1 0.18 -0.12 -0.05 0.22 -0.10 -0.13 -0.03 0.06 -0.01 13 1 -0.06 0.24 0.15 -0.06 0.16 0.22 -0.01 -0.02 0.03 14 6 -0.02 -0.02 -0.05 -0.14 -0.04 -0.03 -0.03 0.07 0.00 15 1 -0.02 0.26 0.11 -0.14 -0.02 -0.36 -0.03 0.17 0.07 16 1 -0.03 -0.24 -0.16 0.14 -0.11 0.03 -0.03 -0.59 -0.32 22 23 24 B B A Frequencies -- 1261.0559 1335.5440 1335.9189 Red. masses -- 1.3918 1.2064 1.2618 Frc consts -- 1.3040 1.2678 1.3268 IR Inten -- 2.5802 2.9970 0.1866 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.05 0.05 -0.01 -0.01 0.06 0.01 -0.01 2 6 -0.03 -0.02 0.03 -0.07 0.01 -0.02 -0.08 0.01 -0.01 3 1 0.08 0.00 -0.04 0.11 -0.34 0.48 0.14 -0.36 0.49 4 1 0.16 -0.08 0.10 -0.02 0.01 0.00 -0.01 0.00 0.01 5 1 -0.04 0.08 -0.12 -0.09 0.15 -0.21 -0.10 0.17 -0.24 6 6 -0.06 0.01 0.01 0.02 0.02 -0.02 0.02 0.00 0.00 7 1 -0.06 -0.49 0.37 0.03 0.03 -0.08 0.02 -0.06 0.00 8 1 0.03 0.14 -0.09 0.03 -0.19 0.09 -0.02 0.01 0.02 9 6 0.08 0.04 0.05 0.05 -0.01 0.01 -0.06 -0.01 -0.01 10 6 -0.03 -0.02 -0.03 -0.07 0.01 0.02 0.08 -0.01 -0.01 11 1 0.08 0.00 0.04 0.11 -0.34 -0.48 -0.14 0.36 0.49 12 1 0.16 -0.08 -0.10 -0.02 0.01 0.00 0.01 0.00 0.01 13 1 -0.04 0.08 0.12 -0.09 0.15 0.21 0.10 -0.17 -0.24 14 6 -0.06 0.01 -0.01 0.02 0.02 0.02 -0.02 0.00 0.00 15 1 -0.06 -0.49 -0.37 0.03 0.03 0.08 -0.02 0.06 0.00 16 1 0.03 0.14 0.09 0.03 -0.19 -0.09 0.02 -0.01 0.02 25 26 27 A B A Frequencies -- 1367.4099 1381.1898 1473.8398 Red. masses -- 1.3102 1.3719 1.1713 Frc consts -- 1.4433 1.5420 1.4990 IR Inten -- 1.2645 6.7517 0.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.04 -0.01 -0.02 -0.02 0.04 -0.06 2 6 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 3 1 0.01 0.01 0.01 -0.06 0.06 -0.06 0.01 -0.09 0.15 4 1 -0.13 0.03 -0.08 0.10 -0.02 0.05 0.42 -0.12 0.14 5 1 -0.02 0.09 -0.08 0.04 -0.13 0.15 0.02 -0.23 0.33 6 6 -0.03 -0.10 0.02 0.00 0.08 -0.08 0.01 -0.03 0.00 7 1 -0.03 0.63 -0.18 0.00 -0.22 0.09 0.01 0.20 0.11 8 1 0.01 0.07 -0.07 0.06 -0.56 0.22 -0.19 -0.01 0.07 9 6 -0.01 0.01 0.03 -0.04 -0.01 0.02 0.02 -0.04 -0.06 10 6 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.01 11 1 -0.01 -0.01 0.01 -0.06 0.06 0.06 -0.01 0.09 0.15 12 1 0.13 -0.03 -0.08 0.10 -0.02 -0.05 -0.42 0.12 0.14 13 1 0.02 -0.09 -0.08 0.04 -0.13 -0.15 -0.02 0.23 0.33 14 6 0.03 0.10 0.02 0.00 0.08 0.08 -0.01 0.03 0.00 15 1 0.03 -0.63 -0.18 0.00 -0.22 -0.09 -0.01 -0.20 0.11 16 1 -0.01 -0.07 -0.07 0.06 -0.56 -0.22 0.19 0.01 0.07 28 29 30 B B A Frequencies -- 1478.6343 1505.4222 1515.7638 Red. masses -- 1.2021 1.0975 1.1227 Frc consts -- 1.5485 1.4654 1.5198 IR Inten -- 1.7604 10.2743 0.1695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.02 2 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 3 1 0.01 -0.11 0.17 0.00 0.02 0.01 0.01 -0.05 0.04 4 1 0.44 -0.13 0.15 -0.07 0.02 -0.03 0.15 -0.04 0.05 5 1 0.01 -0.24 0.34 0.00 0.05 -0.05 0.00 -0.09 0.11 6 6 0.01 -0.03 0.02 0.04 -0.01 -0.05 -0.04 0.00 0.06 7 1 0.01 0.14 0.00 0.03 0.20 0.46 -0.03 -0.12 -0.46 8 1 -0.11 0.07 0.02 -0.47 0.02 0.13 0.45 -0.05 -0.10 9 6 -0.02 0.04 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.02 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 11 1 0.01 -0.11 -0.17 0.00 0.02 -0.01 -0.01 0.05 0.04 12 1 0.44 -0.13 -0.15 -0.07 0.02 0.03 -0.15 0.04 0.05 13 1 0.01 -0.24 -0.34 0.00 0.05 0.05 0.00 0.09 0.11 14 6 0.01 -0.03 -0.02 0.04 -0.01 0.05 0.04 0.00 0.06 15 1 0.01 0.14 0.00 0.03 0.20 -0.46 0.03 0.12 -0.46 16 1 -0.11 0.07 -0.02 -0.47 0.02 -0.13 -0.45 0.05 -0.10 31 32 33 A B B Frequencies -- 1734.4478 1734.4831 3013.4733 Red. masses -- 4.5270 4.4774 1.0638 Frc consts -- 8.0239 7.9362 5.6919 IR Inten -- 7.1116 6.7163 14.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.16 0.22 0.13 -0.16 0.21 0.00 0.00 0.00 2 6 -0.14 0.13 -0.18 -0.14 0.13 -0.18 0.00 0.00 0.00 3 1 0.10 0.15 -0.22 0.10 0.16 -0.23 0.00 0.00 0.00 4 1 0.32 0.02 -0.05 0.32 0.02 -0.05 0.00 0.00 0.00 5 1 -0.14 -0.19 0.27 -0.14 -0.19 0.27 -0.01 0.00 0.00 6 6 -0.01 0.02 -0.04 -0.01 0.03 -0.03 -0.01 0.02 0.04 7 1 0.00 -0.07 0.11 -0.01 -0.10 0.08 0.28 0.00 0.01 8 1 0.00 0.06 -0.06 0.04 0.05 -0.05 -0.20 -0.27 -0.55 9 6 -0.13 0.16 0.22 0.13 -0.16 -0.21 0.00 0.00 0.00 10 6 0.14 -0.13 -0.18 -0.14 0.13 0.18 0.00 0.00 0.00 11 1 -0.10 -0.15 -0.22 0.10 0.16 0.23 0.00 0.00 0.00 12 1 -0.32 -0.02 -0.05 0.32 0.02 0.05 0.00 0.00 0.00 13 1 0.14 0.19 0.27 -0.14 -0.19 -0.27 -0.01 0.00 0.00 14 6 0.01 -0.02 -0.04 -0.01 0.03 0.03 -0.01 0.02 -0.04 15 1 0.00 0.07 0.11 -0.01 -0.10 -0.08 0.28 0.00 -0.01 16 1 0.00 -0.06 -0.06 0.04 0.05 0.05 -0.20 -0.27 0.55 34 35 36 A A B Frequencies -- 3024.8472 3058.0405 3073.1191 Red. masses -- 1.0630 1.0993 1.0977 Frc consts -- 5.7307 6.0572 6.1076 IR Inten -- 62.1934 5.4833 36.4456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.00 -0.05 0.00 0.01 0.10 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 5 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.01 -0.02 -0.04 -0.06 -0.01 -0.02 0.06 0.01 0.02 7 1 -0.34 0.00 -0.01 0.62 0.00 -0.01 -0.64 0.01 0.00 8 1 0.19 0.26 0.52 0.09 0.14 0.29 -0.07 -0.12 -0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.05 0.00 0.01 0.10 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 0.02 -0.04 0.06 0.01 -0.02 0.06 0.01 -0.02 15 1 0.34 0.00 -0.01 -0.62 0.00 -0.01 -0.64 0.01 0.00 16 1 -0.19 -0.26 0.52 -0.09 -0.14 0.29 -0.07 -0.12 0.23 37 38 39 A B B Frequencies -- 3134.0726 3135.4671 3155.1211 Red. masses -- 1.0833 1.0839 1.0659 Frc consts -- 6.2694 6.2785 6.2515 IR Inten -- 0.0945 52.4464 8.8934 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.04 -0.02 0.03 3 1 0.67 0.02 -0.07 0.67 0.02 -0.07 0.15 0.00 -0.01 4 1 -0.07 -0.09 0.12 -0.07 -0.08 0.12 0.17 0.21 -0.30 5 1 0.10 0.00 -0.01 0.08 0.00 -0.01 -0.55 -0.01 0.04 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.01 9 6 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.04 -0.02 -0.03 11 1 -0.67 -0.02 -0.07 0.67 0.02 0.07 0.15 0.00 0.01 12 1 0.07 0.09 0.12 -0.07 -0.08 -0.12 0.17 0.21 0.30 13 1 -0.10 0.00 -0.01 0.08 0.00 0.01 -0.55 -0.01 -0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 40 41 42 A A B Frequencies -- 3155.4067 3233.1995 3233.4207 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2558 6.8703 6.8713 IR Inten -- 4.0757 10.3477 32.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.02 -0.03 0.05 0.03 -0.04 -0.05 -0.03 0.04 3 1 -0.16 0.00 0.02 -0.07 0.00 0.01 0.08 0.00 -0.01 4 1 -0.17 -0.21 0.30 -0.22 -0.30 0.42 0.22 0.29 -0.42 5 1 0.55 0.01 -0.04 -0.42 0.00 0.02 0.43 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.04 -0.02 -0.03 -0.05 -0.03 -0.04 -0.05 -0.03 -0.04 11 1 0.16 0.00 0.02 0.07 0.00 0.01 0.08 0.00 0.01 12 1 0.17 0.21 0.30 0.22 0.30 0.42 0.22 0.29 0.42 13 1 -0.55 -0.01 -0.04 0.42 0.00 0.02 0.43 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 309.78609 865.080221045.36537 X -0.13377 0.00000 0.99101 Y 0.99101 0.00000 0.13377 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27959 0.10012 0.08286 Rotational constants (GHZ): 5.82577 2.08621 1.72642 Zero-point vibrational energy 374024.1 (Joules/Mol) 89.39391 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.49 146.34 155.60 380.26 497.52 (Kelvin) 608.45 629.98 897.70 954.72 1199.96 1264.42 1347.63 1349.58 1366.61 1428.51 1486.33 1486.68 1501.29 1528.32 1732.04 1801.54 1814.38 1921.55 1922.09 1967.40 1987.22 2120.52 2127.42 2165.96 2180.84 2495.48 2495.53 4335.71 4352.08 4399.83 4421.53 4509.23 4511.23 4539.51 4539.92 4651.85 4652.17 Zero-point correction= 0.142458 (Hartree/Particle) Thermal correction to Energy= 0.149746 Thermal correction to Enthalpy= 0.150690 Thermal correction to Gibbs Free Energy= 0.111477 Sum of electronic and zero-point Energies= -234.468244 Sum of electronic and thermal Energies= -234.460957 Sum of electronic and thermal Enthalpies= -234.460013 Sum of electronic and thermal Free Energies= -234.499225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.967 25.425 82.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.752 Vibrational 92.189 19.463 17.649 Vibration 1 0.597 1.971 4.279 Vibration 2 0.604 1.948 3.421 Vibration 3 0.606 1.943 3.302 Vibration 4 0.671 1.738 1.633 Vibration 5 0.724 1.584 1.185 Vibration 6 0.785 1.420 0.882 Vibration 7 0.798 1.388 0.833 Q Log10(Q) Ln(Q) Total Bot 0.529826D-51 -51.275867 -118.067046 Total V=0 0.177929D+15 14.250247 32.812406 Vib (Bot) 0.191349D-63 -63.718174 -146.716517 Vib (Bot) 1 0.314218D+01 0.497231 1.144917 Vib (Bot) 2 0.201711D+01 0.304729 0.701664 Vib (Bot) 3 0.189457D+01 0.277510 0.638991 Vib (Bot) 4 0.733351D+00 -0.134688 -0.310130 Vib (Bot) 5 0.535003D+00 -0.271644 -0.625482 Vib (Bot) 6 0.414292D+00 -0.382694 -0.881185 Vib (Bot) 7 0.395480D+00 -0.402876 -0.927655 Vib (V=0) 0.642599D+02 1.807940 4.162935 Vib (V=0) 1 0.368171D+01 0.566050 1.303378 Vib (V=0) 2 0.257815D+01 0.411309 0.947073 Vib (V=0) 3 0.245943D+01 0.390835 0.899932 Vib (V=0) 4 0.138758D+01 0.142259 0.327564 Vib (V=0) 5 0.123228D+01 0.090708 0.208863 Vib (V=0) 6 0.114934D+01 0.060447 0.139185 Vib (V=0) 7 0.113750D+01 0.055951 0.128832 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.947348D+05 4.976510 11.458837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000240 0.000000031 0.000000080 2 6 0.000000093 0.000000024 -0.000000013 3 1 -0.000000039 0.000000004 0.000000035 4 1 -0.000000143 -0.000000041 0.000000013 5 1 -0.000000105 -0.000000036 -0.000000011 6 6 0.000000021 0.000000150 -0.000000177 7 1 -0.000000088 -0.000000066 0.000000104 8 1 -0.000000086 -0.000000012 -0.000000031 9 6 0.000000240 -0.000000031 0.000000080 10 6 -0.000000093 -0.000000024 -0.000000013 11 1 0.000000039 -0.000000004 0.000000035 12 1 0.000000143 0.000000041 0.000000013 13 1 0.000000105 0.000000036 -0.000000011 14 6 -0.000000021 -0.000000150 -0.000000177 15 1 0.000000088 0.000000066 0.000000104 16 1 0.000000086 0.000000012 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000240 RMS 0.000000091 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000193 RMS 0.000000060 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00188 0.00233 0.00307 0.01843 0.01881 Eigenvalues --- 0.03123 0.03191 0.03854 0.03909 0.04022 Eigenvalues --- 0.04321 0.04458 0.04525 0.07772 0.08304 Eigenvalues --- 0.10573 0.10807 0.10938 0.11297 0.11519 Eigenvalues --- 0.11859 0.13282 0.13749 0.16092 0.16918 Eigenvalues --- 0.18846 0.20367 0.26973 0.30995 0.31029 Eigenvalues --- 0.32659 0.32699 0.33553 0.33948 0.34951 Eigenvalues --- 0.34957 0.35853 0.35859 0.36357 0.36364 Eigenvalues --- 0.64306 0.64402 Angle between quadratic step and forces= 70.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.87D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R4 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R5 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R6 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R7 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 R8 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R9 2.51916 0.00000 0.00000 0.00000 0.00000 2.51916 R10 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R11 2.84302 0.00000 0.00000 0.00000 0.00000 2.84302 R12 2.05373 0.00000 0.00000 0.00000 0.00000 2.05373 R13 2.05688 0.00000 0.00000 0.00000 0.00000 2.05688 R14 2.07521 0.00000 0.00000 0.00000 0.00000 2.07521 R15 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A1 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A2 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A3 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A4 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A5 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A6 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A7 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A8 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A9 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A10 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 A11 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A12 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A13 2.07674 0.00000 0.00000 0.00000 0.00000 2.07674 A14 2.18852 0.00000 0.00000 0.00000 0.00000 2.18852 A15 2.01792 0.00000 0.00000 0.00000 0.00000 2.01792 A16 2.12678 0.00000 0.00000 0.00000 0.00000 2.12678 A17 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A18 2.03269 0.00000 0.00000 0.00000 0.00000 2.03269 A19 1.98337 0.00000 0.00000 0.00000 0.00000 1.98337 A20 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A21 1.88148 0.00000 0.00000 0.00000 0.00000 1.88147 A22 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A23 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A24 1.85861 0.00000 0.00000 0.00000 0.00000 1.85861 D1 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D2 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D3 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D4 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D5 0.01963 0.00000 0.00000 0.00000 0.00000 0.01963 D6 -2.01203 0.00000 0.00000 0.00000 0.00000 -2.01202 D7 2.16872 0.00000 0.00000 0.00001 0.00001 2.16872 D8 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D9 1.12867 0.00000 0.00000 0.00000 0.00000 1.12868 D10 -0.97377 0.00000 0.00000 0.00001 0.00001 -0.97376 D11 -1.13392 0.00000 0.00000 0.00000 0.00000 -1.13392 D12 1.01530 0.00000 0.00000 0.00000 0.00000 1.01529 D13 3.03205 0.00000 0.00000 0.00000 0.00000 3.03205 D14 1.01530 0.00000 0.00000 0.00000 0.00000 1.01529 D15 -3.11868 0.00000 0.00000 0.00000 0.00000 -3.11867 D16 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D17 3.03205 0.00000 0.00000 0.00000 0.00000 3.03205 D18 -1.10192 0.00000 0.00000 0.00000 0.00000 -1.10192 D19 0.91484 0.00000 0.00000 0.00000 0.00000 0.91483 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D22 3.13462 0.00000 0.00000 0.00000 0.00000 3.13462 D23 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D24 2.16872 0.00000 0.00000 0.00001 0.00001 2.16872 D25 0.01963 0.00000 0.00000 0.00000 0.00000 0.01963 D26 -2.01203 0.00000 0.00000 0.00000 0.00000 -2.01202 D27 -0.97377 0.00000 0.00000 0.00001 0.00001 -0.97376 D28 -3.12286 0.00000 0.00000 0.00000 0.00000 -3.12286 D29 1.12867 0.00000 0.00000 0.00000 0.00000 1.12868 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.514011D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5045 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0982 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3331 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5045 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0868 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0982 -DE/DX = 0.0 ! ! R15 R(14,16) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9885 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.3931 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.6184 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8556 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.6799 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4645 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.6759 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.3089 -DE/DX = 0.0 ! ! A9 A(1,6,14) 113.6388 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4907 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.6632 -DE/DX = 0.0 ! ! A12 A(8,6,14) 107.8006 -DE/DX = 0.0 ! ! A13 A(10,9,11) 118.9885 -DE/DX = 0.0 ! ! A14 A(10,9,14) 125.3931 -DE/DX = 0.0 ! ! A15 A(11,9,14) 115.6184 -DE/DX = 0.0 ! ! A16 A(9,10,12) 121.8556 -DE/DX = 0.0 ! ! A17 A(9,10,13) 121.6799 -DE/DX = 0.0 ! ! A18 A(12,10,13) 116.4645 -DE/DX = 0.0 ! ! A19 A(6,14,9) 113.6388 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.6632 -DE/DX = 0.0 ! ! A21 A(6,14,16) 107.8006 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.6759 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.3089 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.4907 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.3469 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.6862 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 179.6003 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -0.3666 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 1.1245 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -115.2806 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 124.2584 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -178.9267 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 64.6682 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -55.7928 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.9688 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1721 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 173.7237 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1721 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -178.687 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -63.1354 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 173.7237 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -63.1354 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 52.4162 -DE/DX = 0.0 ! ! D20 D(11,9,10,12) -0.3469 -DE/DX = 0.0 ! ! D21 D(11,9,10,13) 179.6862 -DE/DX = 0.0 ! ! D22 D(14,9,10,12) 179.6003 -DE/DX = 0.0 ! ! D23 D(14,9,10,13) -0.3666 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) 124.2584 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 1.1245 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -115.2806 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) -55.7928 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -178.9267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 64.6682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d)|C6H10|PTF11|12-Feb -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.2529705707,1.5430318249,-0.10678 88697|C,-0.511387771,2.2005013569,-0.978908745|H,1.3382037274,1.579564 6799,-0.221524851|H,-0.0844648828,2.7754749394,-1.7963763331|H,-1.5975 285623,2.1897724845,-0.9088231759|C,-0.2513015634,0.732160565,1.055795 4101|H,-1.3493047919,0.745967916,1.0676445439|H,0.0771300588,1.2005448 7,1.9957900206|C,-0.2529705707,-1.5430318249,-0.1067888697|C,0.5113877 71,-2.2005013569,-0.978908745|H,-1.3382037274,-1.5795646799,-0.2215248 51|H,0.0844648828,-2.7754749394,-1.7963763331|H,1.5975285623,-2.189772 4845,-0.9088231759|C,0.2513015634,-0.732160565,1.0557954101|H,1.349304 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 17:41:43 2014.