Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5304. 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. 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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 16-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\start ing material fragments\cyclodiene 631.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- cyclodiene 631G --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00037 -0.69757 1.2081 C 0.00037 0.69757 1.2081 C 0.00005 1.39511 -0.00009 C 0.00005 0.69751 -1.208 C -0.00005 -0.69751 -1.208 C -0.00005 -1.39511 -0.00009 H 0.00012 -1.24748 2.16041 H -0.00012 1.24748 2.16041 H -0.00015 2.49476 -0.00004 H -0.00008 1.24722 -2.16042 H 0.00008 -1.24722 -2.16042 H 0.00015 -2.49476 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3951 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.3951 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.395 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3949 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(6,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9995 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0043 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9961 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9995 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0043 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9961 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9929 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9966 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0104 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0075 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0002 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9923 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0075 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9923 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0002 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9929 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9966 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0104 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0651 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9854 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9854 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0942 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0501 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9525 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9705 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0321 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0501 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9525 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9705 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0321 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0201 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.993 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9824 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0045 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0051 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.992 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.992 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0211 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0201 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9824 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.993 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0045 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697509 -1.208001 5 6 0 -0.000054 -0.697509 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247477 2.160409 8 1 0 -0.000121 1.247477 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395134 0.000000 3 C 2.416406 1.395097 0.000000 4 C 2.789945 2.416103 1.394878 0.000000 5 C 2.416103 2.789945 2.416212 1.395018 0.000000 6 C 1.395097 2.416406 2.790212 2.416212 1.394878 7 H 1.099677 2.165660 3.413358 3.889622 3.413012 8 H 2.165660 1.099677 2.165540 3.413012 3.889622 9 H 3.413287 2.165523 1.099650 2.165473 3.413171 10 H 3.889622 3.413075 2.165386 1.099677 2.165428 11 H 3.413075 3.889622 3.413050 2.165428 1.099677 12 H 2.165523 3.413287 3.889862 3.413171 2.165473 6 7 8 9 10 6 C 0.000000 7 H 2.165540 0.000000 8 H 3.413358 2.494954 0.000000 9 H 3.889862 4.321092 2.494641 0.000000 10 H 3.413050 4.989299 4.320832 2.494717 0.000000 11 H 2.165386 4.320832 4.989299 4.320839 2.494440 12 H 1.099650 2.494641 4.321092 4.989512 4.320839 11 12 11 H 0.000000 12 H 2.494717 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 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 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697509 -1.208001 5 6 0 -0.000054 -0.697509 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247477 2.160409 8 1 0 -0.000121 1.247477 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869573 5.6858408 2.8431996 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted cartesian basis functions of B symmetry. There are 51 symmetry adapted basis functions of A symmetry. There are 51 symmetry adapted basis functions of B symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0304522989 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 102 RedAO= T EigKep= 3.67D-04 NBF= 51 51 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 51 51 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=20764022. 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) = -232.248045002 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18916 -10.18890 -10.18890 -10.18834 -10.18834 Alpha occ. eigenvalues -- -10.18807 -0.84734 -0.73965 -0.73961 -0.59618 Alpha occ. eigenvalues -- -0.59618 -0.51674 -0.45546 -0.43909 -0.41603 Alpha occ. eigenvalues -- -0.41598 -0.36044 -0.33935 -0.33933 -0.24695 Alpha occ. eigenvalues -- -0.24692 Alpha virt. eigenvalues -- 0.00368 0.00369 0.08620 0.14102 0.14103 Alpha virt. eigenvalues -- 0.16460 0.17976 0.17978 0.18666 0.30209 Alpha virt. eigenvalues -- 0.30213 0.32018 0.32019 0.47414 0.52661 Alpha virt. eigenvalues -- 0.54911 0.55108 0.56542 0.59314 0.60126 Alpha virt. eigenvalues -- 0.60131 0.60189 0.60195 0.62582 0.62586 Alpha virt. eigenvalues -- 0.66708 0.66709 0.74448 0.83115 0.83119 Alpha virt. eigenvalues -- 0.83648 0.85647 0.85648 0.93199 0.93976 Alpha virt. eigenvalues -- 0.93977 0.95802 1.08478 1.08482 1.14328 Alpha virt. eigenvalues -- 1.14336 1.20033 1.26129 1.39622 1.43082 Alpha virt. eigenvalues -- 1.43084 1.48732 1.48735 1.51617 1.51624 Alpha virt. eigenvalues -- 1.75299 1.79146 1.84545 1.88955 1.95936 Alpha virt. eigenvalues -- 1.95944 2.06709 2.06718 2.15309 2.15323 Alpha virt. eigenvalues -- 2.15610 2.15611 2.31067 2.31068 2.32444 Alpha virt. eigenvalues -- 2.54131 2.54138 2.65969 2.70178 2.70180 Alpha virt. eigenvalues -- 2.72422 2.72426 2.75513 3.01962 3.40531 Alpha virt. eigenvalues -- 4.08371 4.11528 4.11533 4.32793 4.32796 Alpha virt. eigenvalues -- 4.66418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848620 0.552444 -0.032900 -0.040756 -0.032908 0.552407 2 C 0.552444 4.848620 0.552407 -0.032908 -0.040756 -0.032900 3 C -0.032900 0.552407 4.848469 0.552543 -0.032906 -0.040733 4 C -0.040756 -0.032908 0.552543 4.848433 0.552446 -0.032906 5 C -0.032908 -0.040756 -0.032906 0.552446 4.848433 0.552543 6 C 0.552407 -0.032900 -0.040733 -0.032906 0.552543 4.848469 7 H 0.357411 -0.042757 0.004650 0.000570 0.004653 -0.042761 8 H -0.042757 0.357411 -0.042761 0.004653 0.000570 0.004650 9 H 0.004651 -0.042768 0.357420 -0.042760 0.004653 0.000569 10 H 0.000570 0.004655 -0.042777 0.357415 -0.042769 0.004655 11 H 0.004655 0.000570 0.004655 -0.042769 0.357415 -0.042777 12 H -0.042768 0.004651 0.000569 0.004653 -0.042760 0.357420 7 8 9 10 11 12 1 C 0.357411 -0.042757 0.004651 0.000570 0.004655 -0.042768 2 C -0.042757 0.357411 -0.042768 0.004655 0.000570 0.004651 3 C 0.004650 -0.042761 0.357420 -0.042777 0.004655 0.000569 4 C 0.000570 0.004653 -0.042760 0.357415 -0.042769 0.004653 5 C 0.004653 0.000570 0.004653 -0.042769 0.357415 -0.042760 6 C -0.042761 0.004650 0.000569 0.004655 -0.042777 0.357420 7 H 0.601411 -0.005739 -0.000174 0.000015 -0.000174 -0.005741 8 H -0.005739 0.601411 -0.005741 -0.000174 0.000015 -0.000174 9 H -0.000174 -0.005741 0.601395 -0.005745 -0.000174 0.000015 10 H 0.000015 -0.000174 -0.005745 0.601456 -0.005749 -0.000174 11 H -0.000174 0.000015 -0.000174 -0.005749 0.601456 -0.005745 12 H -0.005741 -0.000174 0.000015 -0.000174 -0.005745 0.601395 Mulliken charges: 1 1 C -0.128669 2 C -0.128669 3 C -0.128638 4 C -0.128615 5 C -0.128615 6 C -0.128638 7 H 0.128638 8 H 0.128638 9 H 0.128660 10 H 0.128623 11 H 0.128623 12 H 0.128660 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000031 2 C -0.000031 3 C 0.000023 4 C 0.000009 5 C 0.000009 6 C 0.000023 Electronic spatial extent (au): = 459.0577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6597 YY= -31.4628 ZZ= -31.4650 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7972 YY= 2.3997 ZZ= 2.3975 XY= -0.0016 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0011 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0009 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0024 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.1145 YYYY= -271.1194 ZZZZ= -271.0951 XXXY= -0.0105 XXXZ= 0.0000 YYYX= -0.0162 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6758 XXZZ= -60.6683 YYZZ= -90.3708 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0070 N-N= 2.030304522989D+02 E-N=-9.433316664441D+02 KE= 2.298474073663D+02 Symmetry A KE= 1.165471131816D+02 Symmetry B KE= 1.133002941846D+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 0.000139870 -0.004705514 0.008268181 2 6 -0.000139870 0.004705514 0.008268181 3 6 0.000027372 0.009582306 0.000145126 4 6 -0.000030170 0.004775925 -0.008407469 5 6 0.000030170 -0.004775925 -0.008407469 6 6 -0.000027372 -0.009582306 0.000145126 7 1 -0.000034962 0.004159753 -0.007185166 8 1 0.000034962 -0.004159753 -0.007185166 9 1 0.000014818 -0.008286352 -0.000008982 10 1 0.000003663 -0.004144022 0.007188309 11 1 -0.000003663 0.004144022 0.007188309 12 1 -0.000014818 0.008286352 -0.000008982 ------------------------------------------------------------------- Cartesian Forces: Max 0.009582306 RMS 0.005176349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302429 RMS 0.002798658 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33718 0.33721 0.33721 0.42110 Eigenvalues --- 0.42120 0.46440 0.46449 0.46462 0.46475 RFO step: Lambda=-1.24184676D-03 EMin= 2.15331577D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00730700 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.50D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 0.00117 0.00000 0.00250 0.00250 2.63892 R2 2.63635 0.00125 0.00000 0.00268 0.00268 2.63903 R3 2.07809 -0.00830 0.00000 -0.02453 -0.02453 2.05356 R4 2.63635 0.00125 0.00000 0.00268 0.00268 2.63903 R5 2.07809 -0.00830 0.00000 -0.02453 -0.02453 2.05356 R6 2.63594 0.00139 0.00000 0.00299 0.00299 2.63893 R7 2.07804 -0.00829 0.00000 -0.02448 -0.02448 2.05355 R8 2.63620 0.00130 0.00000 0.00281 0.00281 2.63901 R9 2.07809 -0.00830 0.00000 -0.02452 -0.02452 2.05357 R10 2.63594 0.00139 0.00000 0.00299 0.00299 2.63893 R11 2.07809 -0.00830 0.00000 -0.02452 -0.02452 2.05357 R12 2.07804 -0.00829 0.00000 -0.02448 -0.02448 2.05355 A1 2.09439 0.00002 0.00000 0.00003 0.00003 2.09442 A2 2.09447 -0.00002 0.00000 -0.00007 -0.00008 2.09439 A3 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A4 2.09439 0.00002 0.00000 0.00003 0.00003 2.09442 A5 2.09447 -0.00002 0.00000 -0.00007 -0.00008 2.09439 A6 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A7 2.09427 0.00002 0.00000 0.00007 0.00007 2.09434 A8 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A9 2.09458 -0.00002 0.00000 -0.00009 -0.00009 2.09449 A10 2.09453 -0.00004 0.00000 -0.00010 -0.00010 2.09442 A11 2.09440 0.00001 0.00000 0.00002 0.00002 2.09442 A12 2.09426 0.00002 0.00000 0.00008 0.00008 2.09434 A13 2.09453 -0.00004 0.00000 -0.00010 -0.00010 2.09442 A14 2.09426 0.00002 0.00000 0.00008 0.00008 2.09434 A15 2.09440 0.00001 0.00000 0.00002 0.00002 2.09442 A16 2.09427 0.00002 0.00000 0.00007 0.00007 2.09434 A17 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A18 2.09458 -0.00002 0.00000 -0.00009 -0.00009 2.09449 D1 0.00114 -0.00003 0.00000 -0.00142 -0.00142 -0.00028 D2 3.14134 0.00000 0.00000 0.00006 0.00006 3.14140 D3 3.14134 0.00000 0.00000 0.00006 0.00006 3.14140 D4 -0.00164 0.00004 0.00000 0.00154 0.00154 -0.00010 D5 -0.00087 0.00002 0.00000 0.00107 0.00107 0.00020 D6 3.14076 0.00002 0.00000 0.00103 0.00103 -3.14140 D7 -3.14108 -0.00001 0.00000 -0.00041 -0.00041 -3.14148 D8 0.00056 -0.00001 0.00000 -0.00045 -0.00045 0.00011 D9 -0.00087 0.00002 0.00000 0.00107 0.00107 0.00020 D10 3.14076 0.00002 0.00000 0.00103 0.00103 -3.14140 D11 -3.14108 -0.00001 0.00000 -0.00041 -0.00041 -3.14148 D12 0.00056 -0.00001 0.00000 -0.00045 -0.00045 0.00011 D13 0.00035 -0.00001 0.00000 -0.00039 -0.00039 -0.00004 D14 -3.14147 0.00000 0.00000 -0.00018 -0.00018 3.14153 D15 -3.14129 -0.00001 0.00000 -0.00034 -0.00034 3.14156 D16 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00006 D17 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D18 -3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14157 D19 -3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14157 D20 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 D21 0.00035 -0.00001 0.00000 -0.00039 -0.00039 -0.00004 D22 -3.14129 -0.00001 0.00000 -0.00034 -0.00034 3.14156 D23 -3.14147 0.00000 0.00000 -0.00018 -0.00018 3.14153 D24 0.00008 0.00000 0.00000 -0.00013 -0.00013 -0.00006 Item Value Threshold Converged? Maximum Force 0.008302 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.021819 0.001800 NO RMS Displacement 0.007307 0.001200 NO Predicted change in Energy=-6.231970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000092 -0.698229 1.209371 2 6 0 -0.000092 0.698229 1.209371 3 6 0 -0.000014 1.396516 -0.000029 4 6 0 0.000007 0.698252 -1.209380 5 6 0 -0.000007 -0.698252 -1.209380 6 6 0 0.000014 -1.396516 -0.000029 7 1 0 0.000210 -1.241576 2.150477 8 1 0 -0.000210 1.241576 2.150477 9 1 0 0.000028 2.483210 0.000040 10 1 0 0.000011 1.241552 -2.150522 11 1 0 -0.000011 -1.241552 -2.150522 12 1 0 -0.000028 -2.483210 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396458 0.000000 3 C 2.418803 1.396515 0.000000 4 C 2.792941 2.418751 1.396461 0.000000 5 C 2.418751 2.792941 2.418798 1.396505 0.000000 6 C 1.396515 2.418803 2.793032 2.418798 1.396461 7 H 1.086695 2.156044 3.403558 3.879636 3.403504 8 H 2.156044 1.086695 2.156080 3.403504 3.879636 9 H 3.403533 2.156070 1.086694 2.156101 3.403586 10 H 3.879644 3.403540 2.156070 1.086703 2.156059 11 H 3.403540 3.879644 3.403531 2.156059 1.086703 12 H 2.156070 3.403533 3.879726 3.403586 2.156101 6 7 8 9 10 6 C 0.000000 7 H 2.156080 0.000000 8 H 3.403558 2.483152 0.000000 9 H 3.879726 4.300978 2.483150 0.000000 10 H 3.403531 4.966339 4.301000 2.483271 0.000000 11 H 2.156070 4.301000 4.966339 4.301020 2.483104 12 H 1.086694 2.483150 4.300978 4.966420 4.301020 11 12 11 H 0.000000 12 H 2.483271 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 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 0.000089 -0.698229 1.209382 2 6 0 -0.000089 0.698229 1.209382 3 6 0 -0.000009 1.396516 -0.000018 4 6 0 0.000009 0.698252 -1.209369 5 6 0 -0.000009 -0.698252 -1.209369 6 6 0 0.000009 -1.396516 -0.000018 7 1 0 0.000206 -1.241576 2.150488 8 1 0 -0.000206 1.241576 2.150488 9 1 0 0.000036 2.483210 0.000051 10 1 0 0.000015 1.241552 -2.150511 11 1 0 -0.000015 -1.241552 -2.150511 12 1 0 -0.000036 -2.483210 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6881526 5.6879114 2.8440160 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted cartesian basis functions of B symmetry. There are 51 symmetry adapted basis functions of A symmetry. There are 51 symmetry adapted basis functions of B symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2117004816 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 102 RedAO= T EigKep= 3.68D-04 NBF= 51 51 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 51 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\starting material fragments\cyclodiene 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20764022. 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) = -232.248658673 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0101 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 -0.000016308 0.000030273 -0.000097041 2 6 0.000016308 -0.000030273 -0.000097041 3 6 -0.000007313 -0.000087826 0.000030398 4 6 0.000002511 -0.000060596 0.000066796 5 6 -0.000002511 0.000060596 0.000066796 6 6 0.000007313 0.000087826 0.000030398 7 1 -0.000005002 -0.000112729 0.000192266 8 1 0.000005002 0.000112729 0.000192266 9 1 -0.000004671 0.000220961 -0.000006510 10 1 0.000001942 0.000112970 -0.000185909 11 1 -0.000001942 -0.000112970 -0.000185909 12 1 0.000004671 -0.000220961 -0.000006510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220961 RMS 0.000098134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222872 RMS 0.000085260 Search for a local minimum. Step number 2 out of a maximum of 64 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= -6.14D-04 DEPred=-6.23D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 5.0454D-01 1.8154D-01 Trust test= 9.85D-01 RLast= 6.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33720 0.33721 0.34776 0.42118 Eigenvalues --- 0.42127 0.46310 0.46441 0.46462 0.46468 RFO step: Lambda=-3.34236346D-07 EMin= 2.15328893D-02 Quartic linear search produced a step of -0.02298. Iteration 1 RMS(Cart)= 0.00031966 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 0.00014 -0.00006 0.00036 0.00031 2.63923 R2 2.63903 0.00011 -0.00006 0.00030 0.00024 2.63927 R3 2.05356 0.00022 0.00056 0.00005 0.00062 2.05417 R4 2.63903 0.00011 -0.00006 0.00030 0.00024 2.63927 R5 2.05356 0.00022 0.00056 0.00005 0.00062 2.05417 R6 2.63893 0.00014 -0.00007 0.00036 0.00029 2.63922 R7 2.05355 0.00022 0.00056 0.00005 0.00061 2.05416 R8 2.63901 0.00012 -0.00006 0.00033 0.00026 2.63927 R9 2.05357 0.00022 0.00056 0.00004 0.00060 2.05417 R10 2.63893 0.00014 -0.00007 0.00036 0.00029 2.63922 R11 2.05357 0.00022 0.00056 0.00004 0.00060 2.05417 R12 2.05355 0.00022 0.00056 0.00005 0.00061 2.05416 A1 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A2 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A3 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A4 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A5 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A6 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A7 2.09434 0.00000 0.00000 -0.00001 -0.00001 2.09433 A8 2.09436 0.00001 0.00000 0.00005 0.00005 2.09440 A9 2.09449 -0.00001 0.00000 -0.00004 -0.00003 2.09445 A10 2.09442 0.00000 0.00000 0.00000 0.00001 2.09443 A11 2.09442 -0.00001 0.00000 -0.00003 -0.00003 2.09439 A12 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 A13 2.09442 0.00000 0.00000 0.00000 0.00001 2.09443 A14 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 A15 2.09442 -0.00001 0.00000 -0.00003 -0.00003 2.09439 A16 2.09434 0.00000 0.00000 -0.00001 -0.00001 2.09433 A17 2.09436 0.00001 0.00000 0.00005 0.00005 2.09440 A18 2.09449 -0.00001 0.00000 -0.00004 -0.00003 2.09445 D1 -0.00028 0.00001 0.00003 0.00031 0.00034 0.00006 D2 3.14140 0.00000 0.00000 0.00020 0.00020 -3.14158 D3 3.14140 0.00000 0.00000 0.00020 0.00020 -3.14158 D4 -0.00010 0.00000 -0.00004 0.00010 0.00006 -0.00004 D5 0.00020 -0.00001 -0.00002 -0.00022 -0.00025 -0.00005 D6 -3.14140 0.00000 -0.00002 -0.00019 -0.00021 3.14158 D7 -3.14148 0.00000 0.00001 -0.00012 -0.00011 -3.14159 D8 0.00011 0.00000 0.00001 -0.00008 -0.00007 0.00003 D9 0.00020 -0.00001 -0.00002 -0.00022 -0.00025 -0.00005 D10 -3.14140 0.00000 -0.00002 -0.00019 -0.00021 3.14158 D11 -3.14148 0.00000 0.00001 -0.00012 -0.00011 -3.14159 D12 0.00011 0.00000 0.00001 -0.00008 -0.00007 0.00003 D13 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00002 D14 3.14153 0.00000 0.00000 0.00008 0.00009 -3.14157 D15 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D16 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D17 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D18 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D19 3.14157 0.00000 0.00000 0.00000 0.00001 3.14158 D20 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D21 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00002 D22 3.14156 0.00000 0.00001 0.00002 0.00002 3.14158 D23 3.14153 0.00000 0.00000 0.00008 0.00009 -3.14157 D24 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-5.282098D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3965 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3965 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0867 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.3965 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.0867 -DE/DX = 0.0002 ! ! R8 R(4,5) 1.3965 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.0867 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3965 -DE/DX = 0.0001 ! ! R11 R(5,11) 1.0867 -DE/DX = 0.0002 ! ! R12 R(6,12) 1.0867 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 120.0014 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9986 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0014 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9986 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.997 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9977 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0052 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0016 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0016 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9968 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0016 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9968 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0016 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.997 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9977 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0052 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0161 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0109 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0109 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0114 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0112 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9938 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0112 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9938 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.006 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0021 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0035 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9981 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0033 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0026 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9988 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9988 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0021 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 179.9981 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0035 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000092 -0.698229 1.209371 2 6 0 -0.000092 0.698229 1.209371 3 6 0 -0.000014 1.396516 -0.000029 4 6 0 0.000007 0.698252 -1.209380 5 6 0 -0.000007 -0.698252 -1.209380 6 6 0 0.000014 -1.396516 -0.000029 7 1 0 0.000210 -1.241576 2.150477 8 1 0 -0.000210 1.241576 2.150477 9 1 0 0.000028 2.483210 0.000040 10 1 0 0.000011 1.241552 -2.150522 11 1 0 -0.000011 -1.241552 -2.150522 12 1 0 -0.000028 -2.483210 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396458 0.000000 3 C 2.418803 1.396515 0.000000 4 C 2.792941 2.418751 1.396461 0.000000 5 C 2.418751 2.792941 2.418798 1.396505 0.000000 6 C 1.396515 2.418803 2.793032 2.418798 1.396461 7 H 1.086695 2.156044 3.403558 3.879636 3.403504 8 H 2.156044 1.086695 2.156080 3.403504 3.879636 9 H 3.403533 2.156070 1.086694 2.156101 3.403586 10 H 3.879644 3.403540 2.156070 1.086703 2.156059 11 H 3.403540 3.879644 3.403531 2.156059 1.086703 12 H 2.156070 3.403533 3.879726 3.403586 2.156101 6 7 8 9 10 6 C 0.000000 7 H 2.156080 0.000000 8 H 3.403558 2.483152 0.000000 9 H 3.879726 4.300978 2.483150 0.000000 10 H 3.403531 4.966339 4.301000 2.483271 0.000000 11 H 2.156070 4.301000 4.966339 4.301020 2.483104 12 H 1.086694 2.483150 4.300978 4.966420 4.301020 11 12 11 H 0.000000 12 H 2.483271 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 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 0.000089 -0.698229 1.209382 2 6 0 -0.000089 0.698229 1.209382 3 6 0 -0.000009 1.396516 -0.000018 4 6 0 0.000009 0.698252 -1.209369 5 6 0 -0.000009 -0.698252 -1.209369 6 6 0 0.000009 -1.396516 -0.000018 7 1 0 0.000206 -1.241576 2.150488 8 1 0 -0.000206 1.241576 2.150488 9 1 0 0.000036 2.483210 0.000051 10 1 0 0.000015 1.241552 -2.150511 11 1 0 -0.000015 -1.241552 -2.150511 12 1 0 -0.000036 -2.483210 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6881526 5.6879114 2.8440160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18766 -10.18740 -10.18739 -10.18684 -10.18684 Alpha occ. eigenvalues -- -10.18658 -0.84638 -0.73988 -0.73988 -0.59754 Alpha occ. eigenvalues -- -0.59754 -0.51863 -0.45934 -0.43813 -0.41731 Alpha occ. eigenvalues -- -0.41730 -0.35943 -0.34029 -0.34028 -0.24630 Alpha occ. eigenvalues -- -0.24630 Alpha virt. eigenvalues -- 0.00365 0.00366 0.09084 0.14477 0.14478 Alpha virt. eigenvalues -- 0.16402 0.18194 0.18194 0.19038 0.30274 Alpha virt. eigenvalues -- 0.30274 0.31921 0.31921 0.47485 0.52733 Alpha virt. eigenvalues -- 0.54923 0.55032 0.56410 0.59250 0.60200 Alpha virt. eigenvalues -- 0.60203 0.60215 0.60216 0.62684 0.62684 Alpha virt. eigenvalues -- 0.66756 0.66756 0.74491 0.84021 0.84022 Alpha virt. eigenvalues -- 0.84129 0.86517 0.86518 0.93909 0.93911 Alpha virt. eigenvalues -- 0.94083 0.95812 1.08262 1.08262 1.14248 Alpha virt. eigenvalues -- 1.14249 1.20115 1.26190 1.39621 1.43659 Alpha virt. eigenvalues -- 1.43660 1.48702 1.48703 1.51542 1.51543 Alpha virt. eigenvalues -- 1.75698 1.78998 1.85762 1.89593 1.97395 Alpha virt. eigenvalues -- 1.97397 2.06624 2.06627 2.15172 2.15174 Alpha virt. eigenvalues -- 2.15462 2.15464 2.30961 2.30965 2.32180 Alpha virt. eigenvalues -- 2.54594 2.54595 2.65718 2.70585 2.70585 Alpha virt. eigenvalues -- 2.72206 2.72207 2.76027 3.01712 3.41081 Alpha virt. eigenvalues -- 4.08543 4.11785 4.11785 4.33044 4.33044 Alpha virt. eigenvalues -- 4.66609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848750 0.551557 -0.031921 -0.040949 -0.031919 0.551524 2 C 0.551557 4.848750 0.551524 -0.031919 -0.040949 -0.031921 3 C -0.031921 0.551524 4.848768 0.551566 -0.031921 -0.040942 4 C -0.040949 -0.031919 0.551566 4.848752 0.551512 -0.031921 5 C -0.031919 -0.040949 -0.031921 0.551512 4.848752 0.551566 6 C 0.551524 -0.031921 -0.040942 -0.031921 0.551566 4.848768 7 H 0.358936 -0.043814 0.004792 0.000580 0.004792 -0.043812 8 H -0.043814 0.358936 -0.043812 0.004792 0.000580 0.004792 9 H 0.004791 -0.043811 0.358937 -0.043810 0.004791 0.000579 10 H 0.000580 0.004791 -0.043813 0.358937 -0.043813 0.004792 11 H 0.004791 0.000580 0.004792 -0.043813 0.358937 -0.043813 12 H -0.043811 0.004791 0.000579 0.004791 -0.043810 0.358937 7 8 9 10 11 12 1 C 0.358936 -0.043814 0.004791 0.000580 0.004791 -0.043811 2 C -0.043814 0.358936 -0.043811 0.004791 0.000580 0.004791 3 C 0.004792 -0.043812 0.358937 -0.043813 0.004792 0.000579 4 C 0.000580 0.004792 -0.043810 0.358937 -0.043813 0.004791 5 C 0.004792 0.000580 0.004791 -0.043813 0.358937 -0.043810 6 C -0.043812 0.004792 0.000579 0.004792 -0.043813 0.358937 7 H 0.602118 -0.005883 -0.000182 0.000016 -0.000182 -0.005881 8 H -0.005883 0.602118 -0.005881 -0.000182 0.000016 -0.000182 9 H -0.000182 -0.005881 0.602093 -0.005880 -0.000182 0.000016 10 H 0.000016 -0.000182 -0.005880 0.602115 -0.005882 -0.000182 11 H -0.000182 0.000016 -0.000182 -0.005882 0.602115 -0.005880 12 H -0.005881 -0.000182 0.000016 -0.000182 -0.005880 0.602093 Mulliken charges: 1 1 C -0.128516 2 C -0.128516 3 C -0.128550 4 C -0.128518 5 C -0.128518 6 C -0.128550 7 H 0.128522 8 H 0.128522 9 H 0.128539 10 H 0.128523 11 H 0.128523 12 H 0.128539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000006 2 C 0.000006 3 C -0.000010 4 C 0.000005 5 C 0.000005 6 C -0.000010 Electronic spatial extent (au): = 458.2198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5972 YY= -31.4020 ZZ= -31.4023 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7967 YY= 2.3985 ZZ= 2.3982 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0006 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0010 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.0463 YYYY= -270.0943 ZZZZ= -270.0901 XXXY= 0.0030 XXXZ= 0.0000 YYYX= 0.0037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.3525 XXZZ= -60.3505 YYZZ= -90.0324 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0006 N-N= 2.032117004816D+02 E-N=-9.437646720730D+02 KE= 2.299304275829D+02 Symmetry A KE= 1.165814866231D+02 Symmetry B KE= 1.133489409598D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H6|XZ7013|16-Dec -2015|0||# opt b3lyp/6-31g(d) geom=connectivity||cyclodiene 631G||0,1| C,0.0000916667,-0.6982291092,1.2093713321|C,-0.0000916667,0.6982291092 ,1.2093713322|C,-0.0000135629,1.3965158417,-0.0000289927|C,0.000006870 1,0.6982523199,-1.209380122|C,-0.0000068701,-0.6982523199,-1.209380122 |C,0.0000135629,-1.3965158417,-0.0000289927|H,0.0002099371,-1.24157595 85,2.1504770826|H,-0.0002099371,1.2415759585,2.1504770826|H,0.00002794 6,2.4832098954,0.0000401164|H,0.00001078,1.2415520107,-2.1505224164|H, -0.00001078,-1.2415520106,-2.1505224165|H,-0.000027946,-2.4832098954,0 .0000401163||Version=EM64W-G09RevD.01|State=1-A|HF=-232.2486587|RMSD=5 .072e-009|RMSF=9.813e-005|Dipole=0.,0.,0.000012|Quadrupole=-3.5661967, 1.7832027,1.782994,-0.0000711,0.,0.|PG=C02 [X(C6H6)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:01:35 2015.