Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147395/Gau-2862435.inp" -scrdir="/scratch/webmo-1704971/147395/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2862436. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Sep-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; ---------------------------- C6H4 cis-hexene-3-di-1,5-yne ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.10169 -1.30504 0. C 1.16814 -2.17633 0. C 2.15861 -2.85593 0. H 3.05738 -3.47261 0. H -1.08515 -1.77506 0. C 1.38947 0.66406 0. C 2.47325 1.18203 0. H 3.45671 1.65205 0. H -0.89878 0.61669 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,7) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.2012 estimate D2E/DX2 ! ! R7 R(4,5) 1.09 estimate D2E/DX2 ! ! R8 R(7,8) 1.2012 estimate D2E/DX2 ! ! R9 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A7 L(2,3,4,8,-1) 180.0 estimate D2E/DX2 ! ! A8 L(3,4,5,9,-1) 180.0 estimate D2E/DX2 ! ! A9 L(1,7,8,4,-1) 180.0 estimate D2E/DX2 ! ! A10 L(7,8,9,5,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,3,4,8,-2) 180.0 estimate D2E/DX2 ! ! A12 L(3,4,5,9,-2) 180.0 estimate D2E/DX2 ! ! A13 L(1,7,8,4,-2) 180.0 estimate D2E/DX2 ! ! A14 L(7,8,9,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.101692 -1.305044 0.000000 3 6 0 1.168138 -2.176326 0.000000 4 6 0 2.158605 -2.855926 0.000000 5 1 0 3.057381 -3.472612 0.000000 6 1 0 -1.085146 -1.775063 0.000000 7 6 0 1.389467 0.664064 0.000000 8 6 0 2.473252 1.182034 0.000000 9 1 0 3.456706 1.652053 0.000000 10 1 0 -0.898776 0.616687 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 C 3.579929 2.741200 1.201200 0.000000 5 H 4.626728 3.831200 2.291200 1.090000 0.000000 6 H 2.080479 1.090000 2.288733 3.419091 4.476852 7 C 1.540000 2.470008 2.849000 3.603041 4.460272 8 C 2.741200 3.579929 3.603041 4.050200 4.691155 9 H 3.831200 4.626728 4.460272 4.691155 5.140200 10 H 1.090000 2.080479 3.474630 4.626728 5.689775 6 7 8 9 10 6 H 0.000000 7 C 3.474630 0.000000 8 C 4.626728 1.201200 0.000000 9 H 5.689775 2.291200 1.090000 0.000000 10 H 2.399000 2.288733 3.419091 4.476852 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.654500 1.230986 2 6 0 -0.000000 -0.654500 1.230986 3 6 0 -0.000000 -1.424500 -0.102693 4 6 0 -0.000000 -2.025100 -1.142963 5 1 0 -0.000000 -2.570100 -2.086931 6 1 0 -0.000000 -1.199500 2.174954 7 6 0 0.000000 1.424500 -0.102693 8 6 0 0.000000 2.025100 -1.142963 9 1 0 0.000000 2.570100 -2.086931 10 1 0 0.000000 1.199500 2.174954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8569630 2.9108218 1.9444564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 164.8059230747 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 3.13D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 6.99D-07 NBFU= 67 26 26 66 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -230.935430607 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.22491 -10.22387 -10.19108 -10.19106 -10.17808 Alpha occ. eigenvalues -- -10.17807 -0.83243 -0.76060 -0.74397 -0.62818 Alpha occ. eigenvalues -- -0.55849 -0.52559 -0.50940 -0.47346 -0.41533 Alpha occ. eigenvalues -- -0.36302 -0.30328 -0.30166 -0.28339 -0.25859 Alpha virt. eigenvalues -- -0.05673 -0.00675 0.01331 0.02268 0.02793 Alpha virt. eigenvalues -- 0.03319 0.03644 0.04461 0.05423 0.06502 Alpha virt. eigenvalues -- 0.06595 0.07938 0.08319 0.09498 0.10183 Alpha virt. eigenvalues -- 0.11496 0.12895 0.13052 0.13845 0.14226 Alpha virt. eigenvalues -- 0.15656 0.16007 0.17095 0.17291 0.18854 Alpha virt. eigenvalues -- 0.19086 0.19405 0.19796 0.20558 0.22120 Alpha virt. eigenvalues -- 0.22886 0.25477 0.27567 0.31549 0.38429 Alpha virt. eigenvalues -- 0.38683 0.39960 0.44636 0.45399 0.49128 Alpha virt. eigenvalues -- 0.50283 0.50324 0.53555 0.54112 0.54448 Alpha virt. eigenvalues -- 0.57652 0.57992 0.58827 0.59626 0.60862 Alpha virt. eigenvalues -- 0.62781 0.63140 0.65213 0.67280 0.67592 Alpha virt. eigenvalues -- 0.68425 0.69093 0.71403 0.71560 0.71769 Alpha virt. eigenvalues -- 0.74855 0.75253 0.77373 0.77715 0.80180 Alpha virt. eigenvalues -- 0.81653 0.84717 0.86612 0.90056 0.92279 Alpha virt. eigenvalues -- 0.92779 0.93579 0.94656 0.97515 1.02653 Alpha virt. eigenvalues -- 1.02829 1.08005 1.10589 1.12176 1.13819 Alpha virt. eigenvalues -- 1.21819 1.24137 1.24802 1.35737 1.36007 Alpha virt. eigenvalues -- 1.37516 1.42732 1.49108 1.50059 1.51133 Alpha virt. eigenvalues -- 1.56995 1.57220 1.71705 1.77184 1.97321 Alpha virt. eigenvalues -- 1.97841 2.00039 2.02461 2.07851 2.11394 Alpha virt. eigenvalues -- 2.11630 2.19523 2.33074 2.42969 2.59356 Alpha virt. eigenvalues -- 2.62269 2.66481 2.68786 2.70164 2.77025 Alpha virt. eigenvalues -- 2.77388 2.80750 2.85004 2.92227 2.93582 Alpha virt. eigenvalues -- 2.96117 2.96760 2.97338 2.99989 3.01108 Alpha virt. eigenvalues -- 3.04931 3.05104 3.11898 3.15540 3.19171 Alpha virt. eigenvalues -- 3.19749 3.20100 3.21690 3.24199 3.27866 Alpha virt. eigenvalues -- 3.28781 3.33168 3.33373 3.39601 3.41037 Alpha virt. eigenvalues -- 3.41701 3.42958 3.44676 3.48718 3.52115 Alpha virt. eigenvalues -- 3.54872 3.61157 3.62138 3.65680 3.65750 Alpha virt. eigenvalues -- 3.68418 3.74588 3.81634 3.83022 3.87942 Alpha virt. eigenvalues -- 3.90701 3.91931 3.97349 4.04330 4.08895 Alpha virt. eigenvalues -- 4.24506 4.74465 4.78387 4.88504 23.41994 Alpha virt. eigenvalues -- 23.50025 23.79411 24.26281 24.70185 24.72119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.769769 0.785425 -0.018650 -0.459519 -0.006819 -0.062871 2 C 0.785425 5.769769 0.671795 -0.679450 -0.011316 0.390135 3 C -0.018650 0.671795 5.210165 -0.096031 -0.122393 -0.017628 4 C -0.459519 -0.679450 -0.096031 6.659240 0.520496 0.004964 5 H -0.006819 -0.011316 -0.122393 0.520496 0.459588 -0.000064 6 H -0.062871 0.390135 -0.017628 0.004964 -0.000064 0.559350 7 C 0.671795 -0.018650 0.054731 -0.071382 -0.001617 0.012043 8 C -0.679450 -0.459519 -0.071382 0.393597 0.006677 -0.000857 9 H -0.011316 -0.006819 -0.001617 0.006677 -0.000002 0.000006 10 H 0.390135 -0.062871 0.012043 -0.000857 0.000006 -0.006898 7 8 9 10 1 C 0.671795 -0.679450 -0.011316 0.390135 2 C -0.018650 -0.459519 -0.006819 -0.062871 3 C 0.054731 -0.071382 -0.001617 0.012043 4 C -0.071382 0.393597 0.006677 -0.000857 5 H -0.001617 0.006677 -0.000002 0.000006 6 H 0.012043 -0.000857 0.000006 -0.006898 7 C 5.210165 -0.096031 -0.122393 -0.017628 8 C -0.096031 6.659240 0.520496 0.004964 9 H -0.122393 0.520496 0.459588 -0.000064 10 H -0.017628 0.004964 -0.000064 0.559350 Mulliken charges: 1 1 C -0.378497 2 C -0.378497 3 C 0.378968 4 C -0.277734 5 H 0.155444 6 H 0.121819 7 C 0.378968 8 C -0.277734 9 H 0.155444 10 H 0.121819 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.256678 2 C -0.256678 3 C 0.378968 4 C -0.122290 7 C 0.378968 8 C -0.122290 Electronic spatial extent (au): = 597.0889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3145 Tot= 0.3145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6587 YY= -33.3060 ZZ= -25.3100 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2338 YY= -0.8811 ZZ= 7.1149 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.4219 XYY= -0.0000 XXY= -0.0000 XXZ= 0.8561 XZZ= -0.0000 YZZ= 0.0000 YYZ= -15.5130 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.6683 YYYY= -531.7926 ZZZZ= -234.2973 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.9490 XXZZ= -62.0805 YYZZ= -76.3065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.648059230747D+02 E-N=-8.650423303793D+02 KE= 2.295538240137D+02 Symmetry A1 KE= 1.126796987334D+02 Symmetry A2 KE= 2.271587273939D+00 Symmetry B1 KE= 4.432269150195D+00 Symmetry B2 KE= 1.101702688561D+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 0.054475282 0.052666091 0.000000000 2 6 0.045659576 -0.060468807 0.000000000 3 6 -0.052957592 0.025768182 -0.000000000 4 6 0.012545640 -0.010704916 -0.000000000 5 1 -0.015672753 0.011306542 -0.000000000 6 1 0.007521910 -0.003158985 -0.000000000 7 6 -0.056309956 -0.017253828 0.000000000 8 6 0.014052439 0.008632338 -0.000000000 9 1 -0.017235001 -0.008742302 -0.000000000 10 1 0.007920455 0.001955684 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.060468807 RMS 0.025718734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061164656 RMS 0.019892528 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.03293 Eigenvalues --- 0.03293 0.03293 0.04718 0.04718 0.04718 Eigenvalues --- 0.04718 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.64754 1.04222 1.04222 RFO step: Lambda=-3.19867472D-02 EMin= 2.34830162D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.16177046 RMS(Int)= 0.00346034 Iteration 2 RMS(Cart)= 0.00824248 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.93D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03737 0.00000 0.05145 0.05145 2.52510 R2 2.91018 -0.06116 0.00000 -0.18041 -0.18041 2.72976 R3 2.05980 -0.00542 0.00000 -0.01335 -0.01335 2.04645 R4 2.91018 -0.06116 0.00000 -0.18041 -0.18041 2.72976 R5 2.05980 -0.00542 0.00000 -0.01335 -0.01335 2.04645 R6 2.26994 -0.00292 0.00000 -0.00254 -0.00254 2.26740 R7 2.05980 -0.01932 0.00000 -0.04755 -0.04755 2.01225 R8 2.26994 -0.00292 0.00000 -0.00254 -0.00254 2.26740 R9 2.05980 -0.01932 0.00000 -0.04755 -0.04755 2.01225 A1 2.09440 0.01649 0.00000 0.06123 0.06123 2.15563 A2 2.09440 -0.00197 0.00000 -0.00003 -0.00003 2.09436 A3 2.09440 -0.01452 0.00000 -0.06120 -0.06120 2.03319 A4 2.09440 0.01649 0.00000 0.06123 0.06123 2.15563 A5 2.09440 -0.00197 0.00000 -0.00003 -0.00003 2.09436 A6 2.09440 -0.01452 0.00000 -0.06120 -0.06120 2.03319 A7 3.14159 0.00195 0.00000 0.02305 0.02305 3.16465 A8 3.14159 -0.00094 0.00000 -0.02558 -0.02558 3.11601 A9 3.14159 0.00195 0.00000 0.02305 0.02305 3.16465 A10 3.14159 -0.00094 0.00000 -0.02558 -0.02558 3.11601 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.061165 0.000450 NO RMS Force 0.019893 0.000300 NO Maximum Displacement 0.332496 0.001800 NO RMS Displacement 0.157411 0.001200 NO Predicted change in Energy=-1.736636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110111 0.005075 0.000000 2 6 0 0.006304 -1.327114 -0.000000 3 6 0 1.145165 -2.215741 -0.000000 4 6 0 2.073859 -2.975464 -0.000000 5 1 0 2.915027 -3.628391 -0.000000 6 1 0 -0.970792 -1.794053 -0.000000 7 6 0 1.372877 0.706562 0.000000 8 6 0 2.408045 1.313256 0.000000 9 1 0 3.340201 1.828003 0.000000 10 1 0 -0.782861 0.617733 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336227 0.000000 3 C 2.450176 1.444529 0.000000 4 C 3.569302 2.644210 1.199855 0.000000 5 H 4.590167 3.708982 2.264507 1.064837 0.000000 6 H 2.098859 1.082935 2.157567 3.265828 4.297021 7 C 1.444529 2.450176 2.931162 3.748158 4.601092 8 C 2.644210 3.569302 3.748158 4.301721 4.967586 9 H 3.708982 4.590167 4.601092 4.967586 5.472934 10 H 1.082935 2.098859 3.427223 4.590415 5.630626 6 7 8 9 10 6 H 0.000000 7 C 3.427223 0.000000 8 C 4.590415 1.199855 0.000000 9 H 5.630626 2.264507 1.064837 0.000000 10 H 2.419097 2.157567 3.265828 4.297021 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.668113 1.125187 2 6 0 -0.000000 -0.668113 1.125187 3 6 0 -0.000000 -1.465581 -0.079267 4 6 0 -0.000000 -2.150860 -1.064175 5 1 0 -0.000000 -2.736467 -1.953524 6 1 0 -0.000000 -1.209548 2.063055 7 6 0 0.000000 1.465581 -0.079267 8 6 0 0.000000 2.150860 -1.064175 9 1 0 0.000000 2.736467 -1.953524 10 1 0 0.000000 1.209548 2.063055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8307613 2.6413351 1.9047873 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.3986019324 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.61D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.71D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -230.955028618 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0046 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 0.018357349 0.016768038 0.000000000 2 6 0.015538339 -0.019409261 0.000000000 3 6 -0.018360095 0.012061030 0.000000000 4 6 0.004428424 -0.003433637 -0.000000000 5 1 -0.001370656 0.000624324 -0.000000000 6 1 -0.001006754 0.000266362 -0.000000000 7 6 -0.020006778 -0.009071404 0.000000000 8 6 0.004906854 0.002706213 -0.000000000 9 1 -0.001450821 -0.000404468 -0.000000000 10 1 -0.001035863 -0.000107197 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020006778 RMS 0.008700478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017755655 RMS 0.005624659 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-1.74D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00236 0.03293 Eigenvalues --- 0.03293 0.03293 0.04712 0.04718 0.04718 Eigenvalues --- 0.04718 0.16000 0.16282 0.21148 0.22000 Eigenvalues --- 0.25001 0.28519 0.34794 0.34813 0.34813 Eigenvalues --- 0.35779 0.63860 1.04222 1.04685 RFO step: Lambda=-1.81527623D-03 EMin= 2.34830162D-03 Quartic linear search produced a step of 0.28616. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.16455457 RMS(Int)= 0.04627679 Iteration 2 RMS(Cart)= 0.08788642 RMS(Int)= 0.00768479 Iteration 3 RMS(Cart)= 0.00769671 RMS(Int)= 0.00001111 Iteration 4 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.14D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52510 0.00992 0.01472 0.00518 0.01991 2.54501 R2 2.72976 -0.01776 -0.05163 -0.01925 -0.07087 2.65889 R3 2.04645 0.00079 -0.00382 0.00642 0.00260 2.04905 R4 2.72976 -0.01776 -0.05163 -0.01925 -0.07087 2.65889 R5 2.04645 0.00079 -0.00382 0.00642 0.00260 2.04905 R6 2.26740 0.00415 -0.00073 0.00527 0.00454 2.27194 R7 2.01225 -0.00147 -0.01361 0.00844 -0.00516 2.00709 R8 2.26740 0.00415 -0.00073 0.00527 0.00454 2.27194 R9 2.01225 -0.00147 -0.01361 0.00844 -0.00516 2.00709 A1 2.15563 0.00514 0.01752 0.00756 0.02508 2.18071 A2 2.09436 -0.00326 -0.00001 -0.01991 -0.01992 2.07444 A3 2.03319 -0.00188 -0.01751 0.01235 -0.00516 2.02803 A4 2.15563 0.00514 0.01752 0.00756 0.02508 2.18071 A5 2.09436 -0.00326 -0.00001 -0.01991 -0.01992 2.07444 A6 2.03319 -0.00188 -0.01751 0.01235 -0.00516 2.02803 A7 3.16465 0.00124 0.00660 0.01325 0.01984 3.18449 A8 3.11601 0.00070 -0.00732 0.35493 0.34761 3.46361 A9 3.16465 0.00124 0.00660 0.01325 0.01984 3.18449 A10 3.11601 0.00070 -0.00732 0.35493 0.34761 3.46361 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017756 0.000450 NO RMS Force 0.005625 0.000300 NO Maximum Displacement 0.703136 0.001800 NO RMS Displacement 0.243123 0.001200 NO Predicted change in Energy=-2.278536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.213818 0.002277 0.000000 2 6 0 0.109193 -1.340414 -0.000000 3 6 0 1.196433 -2.233514 -0.000000 4 6 0 2.091863 -3.035776 -0.000000 5 1 0 2.617941 -3.958439 -0.000000 6 1 0 -0.878262 -1.788369 -0.000000 7 6 0 1.426279 0.716179 0.000000 8 6 0 2.435174 1.370052 0.000000 9 1 0 3.097826 2.200086 0.000000 10 1 0 -0.692328 0.597785 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.442190 1.407024 0.000000 4 C 3.571669 2.608684 1.202256 0.000000 5 H 4.633258 3.625999 2.235185 1.062104 0.000000 6 H 2.097392 1.084311 2.121912 3.221439 4.114929 7 C 1.407024 2.442190 2.958634 3.810534 4.824117 8 C 2.608684 3.571669 3.810534 4.419184 5.331624 9 H 3.625999 4.633258 4.824117 5.331624 6.177194 10 H 1.084311 2.097392 3.403479 4.577607 5.631790 6 7 8 9 10 6 H 0.000000 7 C 3.403479 0.000000 8 C 4.577607 1.202256 0.000000 9 H 5.631790 2.235185 1.062104 0.000000 10 H 2.393387 2.121912 3.221439 4.114929 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.673381 1.066260 2 6 0 -0.000000 -0.673381 1.066260 3 6 0 -0.000000 -1.479317 -0.087076 4 6 0 -0.000000 -2.209592 -1.042125 5 1 0 -0.000000 -3.088597 -1.638292 6 1 0 -0.000000 -1.196694 2.015931 7 6 0 0.000000 1.479317 -0.087076 8 6 0 0.000000 2.209592 -1.042125 9 1 0 0.000000 3.088597 -1.638292 10 1 0 0.000000 1.196694 2.015931 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5287463 2.4933160 1.8730220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.8395230213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.56D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.05D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -230.949911698 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0040 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 -0.001821313 -0.003976831 0.000000000 2 6 -0.001183303 0.004210957 0.000000000 3 6 0.000194735 0.000271857 -0.000000000 4 6 -0.007720791 -0.010928356 -0.000000000 5 1 0.009115087 0.003158663 -0.000000000 6 1 -0.000665203 -0.000043045 -0.000000000 7 6 0.000150273 -0.000298741 0.000000000 8 6 -0.005934756 0.011992425 -0.000000000 9 1 0.008515776 -0.004532497 -0.000000000 10 1 -0.000650506 0.000145567 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011992425 RMS 0.004410518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019033045 RMS 0.006244858 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.12D-03 DEPred=-2.28D-03 R=-2.25D+00 Trust test=-2.25D+00 RLast= 5.05D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.02155 0.03293 Eigenvalues --- 0.03293 0.03293 0.04718 0.04718 0.04718 Eigenvalues --- 0.05524 0.12190 0.16000 0.17233 0.22000 Eigenvalues --- 0.24329 0.28519 0.34782 0.34813 0.34813 Eigenvalues --- 0.35852 0.62364 1.04222 1.04283 RFO step: Lambda=-7.75616490D-03 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.78832. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.07944413 RMS(Int)= 0.05757233 Iteration 2 RMS(Cart)= 0.10513725 RMS(Int)= 0.01136818 Iteration 3 RMS(Cart)= 0.01221700 RMS(Int)= 0.00006623 Iteration 4 RMS(Cart)= 0.00011365 RMS(Int)= 0.00000001 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.25D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00334 -0.01569 0.03110 0.01541 2.56042 R2 2.65889 0.00599 0.05587 -0.10611 -0.05024 2.60865 R3 2.04905 0.00062 -0.00205 0.00628 0.00423 2.05328 R4 2.65889 0.00599 0.05587 -0.10611 -0.05024 2.60865 R5 2.04905 0.00062 -0.00205 0.00628 0.00423 2.05328 R6 2.27194 0.00622 -0.00358 0.00946 0.00589 2.27782 R7 2.00709 0.00177 0.00407 -0.00371 0.00036 2.00745 R8 2.27194 0.00622 -0.00358 0.00946 0.00589 2.27782 R9 2.00709 0.00177 0.00407 -0.00371 0.00036 2.00745 A1 2.18071 0.00331 -0.01977 0.04135 0.02158 2.20229 A2 2.07444 -0.00190 0.01570 -0.03609 -0.02039 2.05405 A3 2.02803 -0.00141 0.00407 -0.00526 -0.00119 2.02684 A4 2.18071 0.00331 -0.01977 0.04135 0.02158 2.20229 A5 2.07444 -0.00190 0.01570 -0.03609 -0.02039 2.05405 A6 2.02803 -0.00141 0.00407 -0.00526 -0.00119 2.02684 A7 3.18449 -0.00800 -0.01564 0.00953 -0.00611 3.17838 A8 3.46361 -0.01903 -0.27402 -0.12963 -0.40365 3.05996 A9 3.18449 -0.00800 -0.01564 0.00953 -0.00611 3.17838 A10 3.46361 -0.01903 -0.27402 -0.12963 -0.40365 3.05996 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019033 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 0.523347 0.001800 NO RMS Displacement 0.183550 0.001200 NO Predicted change in Energy=-3.914857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186066 0.008529 0.000000 2 6 0 0.080807 -1.342292 -0.000000 3 6 0 1.128346 -2.241334 -0.000000 4 6 0 2.013546 -3.059467 -0.000000 5 1 0 2.849867 -3.714477 -0.000000 6 1 0 -0.917630 -1.770904 0.000000 7 6 0 1.360226 0.734452 0.000000 8 6 0 2.361472 1.405589 0.000000 9 1 0 3.289162 1.923143 0.000000 10 1 0 -0.733926 0.586629 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354916 0.000000 3 C 2.439217 1.380440 0.000000 4 C 3.571034 2.585376 1.205371 0.000000 5 H 4.577839 3.646224 2.265785 1.062295 0.000000 6 H 2.093926 1.086547 2.099362 3.201903 4.239282 7 C 1.380440 2.439217 2.984806 3.849759 4.691694 8 C 2.585376 3.571034 3.849759 4.478591 5.143306 9 H 3.646224 4.577839 4.691694 5.143306 5.654709 10 H 1.086547 2.093926 3.386065 4.565372 5.598489 6 7 8 9 10 6 H 0.000000 7 C 3.386065 0.000000 8 C 4.565372 1.205371 0.000000 9 H 5.598489 2.265785 1.062295 0.000000 10 H 2.364680 2.099362 3.201903 4.239282 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677458 1.051498 2 6 0 -0.000000 -0.677458 1.051498 3 6 0 -0.000000 -1.492403 -0.062719 4 6 0 -0.000000 -2.239295 -1.008802 5 1 0 -0.000000 -2.827354 -1.893481 6 1 0 -0.000000 -1.182340 2.013620 7 6 0 0.000000 1.492403 -0.062719 8 6 0 0.000000 2.239295 -1.008802 9 1 0 0.000000 2.827354 -1.893481 10 1 0 0.000000 1.182340 2.013620 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6050636 2.4804296 1.8703919 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 167.2338465138 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.36D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 3.57D-07 NBFU= 67 26 26 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) Virtual (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B1) (A2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B1) (B2) (B2) (A2) (B1) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B1) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -230.954566281 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0039 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 -0.022874302 -0.013609654 0.000000000 2 6 -0.020490016 0.016988692 0.000000000 3 6 0.021956449 -0.017653039 0.000000000 4 6 -0.000226862 0.004002312 -0.000000000 5 1 -0.000711118 -0.001788041 -0.000000000 6 1 -0.000324576 0.001066500 -0.000000000 7 6 0.024425945 0.014038826 0.000000000 8 6 -0.000844096 -0.003918861 -0.000000000 9 1 -0.000425561 0.001876614 -0.000000000 10 1 -0.000485863 -0.001003349 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024425945 RMS 0.010076995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026004584 RMS 0.007239743 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 4.62D-04 DEPred=-3.91D-03 R=-1.18D-01 Trust test=-1.18D-01 RLast= 2.13D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52576. Iteration 1 RMS(Cart)= 0.04746134 RMS(Int)= 0.00047659 Iteration 2 RMS(Cart)= 0.00119637 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.03D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56042 -0.00262 -0.01857 0.00000 -0.01857 2.54185 R2 2.60865 0.02600 0.06368 0.00000 0.06368 2.67233 R3 2.05328 -0.00012 -0.00359 0.00000 -0.00359 2.04969 R4 2.60865 0.02600 0.06368 0.00000 0.06368 2.67233 R5 2.05328 -0.00012 -0.00359 0.00000 -0.00359 2.04969 R6 2.27782 -0.00219 -0.00548 0.00000 -0.00548 2.27234 R7 2.00745 0.00054 0.00253 0.00000 0.00253 2.00997 R8 2.27782 -0.00219 -0.00548 0.00000 -0.00548 2.27234 R9 2.00745 0.00054 0.00253 0.00000 0.00253 2.00997 A1 2.20229 -0.00170 -0.02453 0.00000 -0.02453 2.17776 A2 2.05405 -0.00029 0.02119 0.00000 0.02119 2.07525 A3 2.02684 0.00199 0.00334 0.00000 0.00334 2.03018 A4 2.20229 -0.00170 -0.02453 0.00000 -0.02453 2.17776 A5 2.05405 -0.00029 0.02119 0.00000 0.02119 2.07525 A6 2.02684 0.00199 0.00334 0.00000 0.00334 2.03018 A7 3.17838 0.00145 -0.00722 0.00000 -0.00722 3.17116 A8 3.05996 0.00371 0.02947 0.00000 0.02947 3.08943 A9 3.17838 0.00145 -0.00722 0.00000 -0.00722 3.17116 A10 3.05996 0.00371 0.02947 0.00000 0.02947 3.08943 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026005 0.000450 NO RMS Force 0.007240 0.000300 NO Maximum Displacement 0.092508 0.001800 NO RMS Displacement 0.048234 0.001200 NO Predicted change in Energy=-1.485069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146038 0.006720 0.000000 2 6 0 0.041542 -1.334305 0.000000 3 6 0 1.136920 -2.228691 -0.000000 4 6 0 2.045455 -3.016410 -0.000000 5 1 0 2.884324 -3.670328 -0.000000 6 1 0 -0.945859 -1.783191 0.000000 7 6 0 1.366737 0.720633 0.000000 8 6 0 2.386326 1.358108 0.000000 9 1 0 3.316365 1.874190 0.000000 10 1 0 -0.759911 0.603141 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345090 0.000000 3 C 2.445181 1.414135 0.000000 4 C 3.570308 2.616322 1.202471 0.000000 5 H 4.584637 3.679459 2.265334 1.063631 0.000000 6 H 2.096669 1.084648 2.129892 3.235551 4.269847 7 C 1.414135 2.445181 2.958264 3.798177 4.645817 8 C 2.616322 3.570308 3.798177 4.387779 5.053037 9 H 3.679459 4.584637 4.645817 5.053037 5.561325 10 H 1.084648 2.096669 3.408407 4.579435 5.616315 6 7 8 9 10 6 H 0.000000 7 C 3.408407 0.000000 8 C 4.579435 1.202471 0.000000 9 H 5.616315 2.265334 1.063631 0.000000 10 H 2.393566 2.129892 3.235551 4.269847 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.672545 1.090331 2 6 0 -0.000000 -0.672545 1.090331 3 6 0 -0.000000 -1.479132 -0.071218 4 6 0 -0.000000 -2.193889 -1.038202 5 1 0 -0.000000 -2.780663 -1.925338 6 1 0 -0.000000 -1.196783 2.039876 7 6 0 0.000000 1.479132 -0.071218 8 6 0 0.000000 2.193889 -1.038202 9 1 0 0.000000 2.780663 -1.925338 10 1 0 0.000000 1.196783 2.039876 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1806502 2.5608083 1.8876299 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.7574954686 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.50D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.14D-07 NBFU= 67 26 26 66 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) Virtual (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -230.956356516 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0043 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 0.000186769 0.003413283 0.000000000 2 6 -0.000344216 -0.003401014 0.000000000 3 6 -0.000175256 -0.000468366 0.000000000 4 6 0.001974975 0.000214093 -0.000000000 5 1 -0.001071152 -0.000523735 -0.000000000 6 1 -0.000656926 0.000680980 -0.000000000 7 6 -0.000100589 0.000489860 0.000000000 8 6 0.001917972 -0.000517439 -0.000000000 9 1 -0.000977094 0.000683339 -0.000000000 10 1 -0.000754483 -0.000571000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413283 RMS 0.001101477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508646 RMS 0.001251876 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 5 ITU= 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.03293 0.03293 Eigenvalues --- 0.03293 0.03347 0.04718 0.04718 0.04718 Eigenvalues --- 0.07835 0.13121 0.16000 0.20461 0.22000 Eigenvalues --- 0.28519 0.32986 0.34414 0.34813 0.34813 Eigenvalues --- 0.35192 0.62178 1.00698 1.04222 RFO step: Lambda=-2.93729680D-04 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.05284877 RMS(Int)= 0.00086854 Iteration 2 RMS(Cart)= 0.00093790 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.29D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54185 0.00351 -0.00000 0.00678 0.00678 2.54863 R2 2.67233 0.00106 0.00001 0.00143 0.00144 2.67377 R3 2.04969 0.00032 -0.00000 0.00173 0.00173 2.05142 R4 2.67233 0.00106 0.00001 0.00143 0.00144 2.67377 R5 2.04969 0.00032 -0.00000 0.00173 0.00173 2.05142 R6 2.27234 0.00089 -0.00000 0.00207 0.00207 2.27441 R7 2.00997 -0.00052 0.00000 -0.00023 -0.00023 2.00974 R8 2.27234 0.00089 -0.00000 0.00207 0.00207 2.27441 R9 2.00997 -0.00052 0.00000 -0.00023 -0.00023 2.00974 A1 2.17776 0.00176 -0.00000 0.01048 0.01048 2.18824 A2 2.07525 -0.00179 0.00000 -0.01251 -0.01251 2.06273 A3 2.03018 0.00004 0.00000 0.00203 0.00203 2.03221 A4 2.17776 0.00176 -0.00000 0.01048 0.01048 2.18824 A5 2.07525 -0.00179 0.00000 -0.01251 -0.01251 2.06273 A6 2.03018 0.00004 0.00000 0.00203 0.00203 2.03221 A7 3.17116 0.00134 -0.00000 0.01035 0.01034 3.18150 A8 3.08943 0.00215 0.00000 0.03538 0.03538 3.12481 A9 3.17116 0.00134 -0.00000 0.01035 0.01034 3.18150 A10 3.08943 0.00215 0.00000 0.03538 0.03538 3.12481 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.163527 0.001800 NO RMS Displacement 0.052962 0.001200 NO Predicted change in Energy=-1.473569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164900 0.007049 0.000000 2 6 0 0.060126 -1.337551 0.000000 3 6 0 1.146655 -2.243857 -0.000000 4 6 0 2.039401 -3.051058 -0.000000 5 1 0 2.840118 -3.750989 -0.000000 6 1 0 -0.933654 -1.774418 0.000000 7 6 0 1.378704 0.734107 0.000000 8 6 0 2.385712 1.393276 0.000000 9 1 0 3.285187 1.960724 0.000000 10 1 0 -0.749212 0.592582 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348676 0.000000 3 C 2.455691 1.414897 0.000000 4 C 3.586888 2.617945 1.203565 0.000000 5 H 4.612986 3.681445 2.266995 1.063509 0.000000 6 H 2.092951 1.085564 2.132617 3.235562 4.260069 7 C 1.414897 2.455691 2.986991 3.842394 4.717184 8 C 2.617945 3.586888 3.842394 4.457806 5.164295 9 H 3.681445 4.612986 4.717184 5.164295 5.729027 10 H 1.085564 2.092951 3.411700 4.588298 5.634705 6 7 8 9 10 6 H 0.000000 7 C 3.411700 0.000000 8 C 4.588298 1.203565 0.000000 9 H 5.634705 2.266995 1.063509 0.000000 10 H 2.374176 2.132617 3.235562 4.260069 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674338 1.078131 2 6 0 -0.000000 -0.674338 1.078131 3 6 0 -0.000000 -1.493496 -0.075522 4 6 0 -0.000000 -2.228903 -1.028279 5 1 0 -0.000000 -2.864514 -1.880952 6 1 0 -0.000000 -1.187088 2.034968 7 6 0 0.000000 1.493496 -0.075522 8 6 0 0.000000 2.228903 -1.028279 9 1 0 0.000000 2.864514 -1.880952 10 1 0 0.000000 1.187088 2.034968 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3363096 2.4888390 1.8583834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.2384608554 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.58D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.17D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. 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) = -230.956498361 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0044 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 0.000027437 -0.000311595 0.000000000 2 6 0.000075373 0.000303584 0.000000000 3 6 0.000627014 -0.001008887 0.000000000 4 6 -0.000594742 0.000705029 -0.000000000 5 1 -0.000326350 0.000285080 -0.000000000 6 1 0.000249397 0.000109073 -0.000000000 7 6 0.000775725 0.000899583 0.000000000 8 6 -0.000696774 -0.000604391 -0.000000000 9 1 -0.000366571 -0.000231086 -0.000000000 10 1 0.000229491 -0.000146389 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008887 RMS 0.000418051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347262 RMS 0.000414730 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -1.42D-04 DEPred=-1.47D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 2.1213D-01 1.7295D-01 Trust test= 9.63D-01 RLast= 5.76D-02 DXMaxT set to 1.73D-01 ITU= 1 0 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.03232 0.03293 Eigenvalues --- 0.03293 0.03293 0.04718 0.04718 0.04718 Eigenvalues --- 0.08301 0.13128 0.16000 0.19715 0.22000 Eigenvalues --- 0.28519 0.33283 0.34595 0.34813 0.34813 Eigenvalues --- 0.35798 0.63689 1.04125 1.04222 RFO step: Lambda=-8.62165877D-06 EMin= 2.34830162D-03 Quartic linear search produced a step of -0.03087. Iteration 1 RMS(Cart)= 0.00339126 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54863 -0.00040 -0.00021 -0.00020 -0.00041 2.54822 R2 2.67377 -0.00021 -0.00004 -0.00064 -0.00068 2.67309 R3 2.05142 -0.00027 -0.00005 -0.00076 -0.00081 2.05061 R4 2.67377 -0.00021 -0.00004 -0.00064 -0.00068 2.67309 R5 2.05142 -0.00027 -0.00005 -0.00076 -0.00081 2.05061 R6 2.27441 -0.00135 -0.00006 -0.00121 -0.00127 2.27314 R7 2.00974 -0.00043 0.00001 -0.00140 -0.00139 2.00835 R8 2.27441 -0.00135 -0.00006 -0.00121 -0.00127 2.27314 R9 2.00974 -0.00043 0.00001 -0.00140 -0.00139 2.00835 A1 2.18824 0.00018 -0.00032 0.00141 0.00108 2.18932 A2 2.06273 -0.00009 0.00039 -0.00088 -0.00049 2.06224 A3 2.03221 -0.00009 -0.00006 -0.00053 -0.00059 2.03162 A4 2.18824 0.00018 -0.00032 0.00141 0.00108 2.18932 A5 2.06273 -0.00009 0.00039 -0.00088 -0.00049 2.06224 A6 2.03221 -0.00009 -0.00006 -0.00053 -0.00059 2.03162 A7 3.18150 -0.00027 -0.00032 -0.00493 -0.00525 3.17625 A8 3.12481 0.00000 -0.00109 0.00395 0.00286 3.12767 A9 3.18150 -0.00027 -0.00032 -0.00493 -0.00525 3.17625 A10 3.12481 0.00000 -0.00109 0.00395 0.00286 3.12767 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.009614 0.001800 NO RMS Displacement 0.003393 0.001200 NO Predicted change in Energy=-4.457575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164519 0.006969 0.000000 2 6 0 0.059762 -1.337414 0.000000 3 6 0 1.145032 -2.244665 0.000000 4 6 0 2.040632 -3.047691 -0.000000 5 1 0 2.841712 -3.746089 -0.000000 6 1 0 -0.933838 -1.773621 0.000000 7 6 0 1.377226 0.735157 0.000000 8 6 0 2.386407 1.389758 0.000000 9 1 0 3.286002 1.955637 0.000000 10 1 0 -0.749517 0.591823 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.455863 1.414538 0.000000 4 C 3.584794 2.617039 1.202892 0.000000 5 H 4.610077 3.679804 2.265611 1.062774 0.000000 6 H 2.092101 1.085134 2.131568 3.235849 4.259742 7 C 1.414538 2.455863 2.988855 3.840579 4.714476 8 C 2.617039 3.584794 3.840579 4.450900 5.155990 9 H 3.679804 4.610077 4.714476 5.155990 5.719009 10 H 1.085134 2.092101 3.411009 4.585956 5.631554 6 7 8 9 10 6 H 0.000000 7 C 3.411009 0.000000 8 C 4.585956 1.202892 0.000000 9 H 5.631554 2.265611 1.062774 0.000000 10 H 2.372614 2.131568 3.235849 4.259742 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674229 1.078264 2 6 0 -0.000000 -0.674229 1.078264 3 6 0 -0.000000 -1.494428 -0.074208 4 6 0 -0.000000 -2.225450 -1.029485 5 1 0 -0.000000 -2.859505 -1.882400 6 1 0 -0.000000 -1.186307 2.034973 7 6 0 0.000000 1.494428 -0.074208 8 6 0 0.000000 2.225450 -1.029485 9 1 0 0.000000 2.859505 -1.882400 10 1 0 0.000000 1.186307 2.034973 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3285668 2.4933492 1.8603983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.2993966315 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.52D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.14D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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) = -230.956502006 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0044 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 -0.000053377 -0.000158041 0.000000000 2 6 -0.000028251 0.000164401 0.000000000 3 6 0.000148677 0.000029799 0.000000000 4 6 -0.000154504 0.000042638 -0.000000000 5 1 0.000103357 -0.000071455 -0.000000000 6 1 -0.000054054 0.000029989 -0.000000000 7 6 0.000142267 -0.000052470 0.000000000 8 6 -0.000159244 -0.000018190 -0.000000000 9 1 0.000113178 0.000054582 -0.000000000 10 1 -0.000058047 -0.000021254 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164401 RMS 0.000080049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195964 RMS 0.000065464 Search for a local minimum. Step number 7 out of a maximum of 37 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 3 4 2 5 6 7 DE= -3.65D-06 DEPred=-4.46D-06 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 9.19D-03 DXNew= 2.9087D-01 2.7570D-02 Trust test= 8.18D-01 RLast= 9.19D-03 DXMaxT set to 1.73D-01 ITU= 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.03293 0.03293 Eigenvalues --- 0.03293 0.03835 0.04718 0.04718 0.04718 Eigenvalues --- 0.08400 0.12868 0.16000 0.20201 0.22000 Eigenvalues --- 0.28519 0.34301 0.34813 0.34813 0.35443 Eigenvalues --- 0.36066 0.63192 0.97841 1.04222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.31560829D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68942 0.31058 Iteration 1 RMS(Cart)= 0.00144024 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.72D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54822 -0.00020 0.00013 -0.00043 -0.00031 2.54791 R2 2.67309 0.00007 0.00021 -0.00002 0.00019 2.67328 R3 2.05061 0.00004 0.00025 -0.00019 0.00007 2.05067 R4 2.67309 0.00007 0.00021 -0.00002 0.00019 2.67328 R5 2.05061 0.00004 0.00025 -0.00019 0.00007 2.05067 R6 2.27314 -0.00002 0.00040 -0.00046 -0.00007 2.27307 R7 2.00835 0.00012 0.00043 -0.00016 0.00027 2.00863 R8 2.27314 -0.00002 0.00040 -0.00046 -0.00007 2.27307 R9 2.00835 0.00012 0.00043 -0.00016 0.00027 2.00863 A1 2.18932 -0.00001 -0.00034 0.00028 -0.00006 2.18926 A2 2.06224 -0.00004 0.00015 -0.00040 -0.00025 2.06199 A3 2.03162 0.00006 0.00018 0.00013 0.00031 2.03193 A4 2.18932 -0.00001 -0.00034 0.00028 -0.00006 2.18926 A5 2.06224 -0.00004 0.00015 -0.00040 -0.00025 2.06199 A6 2.03162 0.00006 0.00018 0.00013 0.00031 2.03193 A7 3.17625 0.00010 0.00163 0.00010 0.00173 3.17798 A8 3.12767 -0.00003 -0.00089 -0.00034 -0.00123 3.12644 A9 3.17625 0.00010 0.00163 0.00010 0.00173 3.17798 A10 3.12767 -0.00003 -0.00089 -0.00034 -0.00123 3.12644 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003777 0.001800 NO RMS Displacement 0.001440 0.001200 NO Predicted change in Energy=-3.157824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164999 0.006851 0.000000 2 6 0 0.060254 -1.337371 0.000000 3 6 0 1.145654 -2.244622 0.000000 4 6 0 2.039884 -3.049118 -0.000000 5 1 0 2.840766 -3.747963 -0.000000 6 1 0 -0.933488 -1.773341 0.000000 7 6 0 1.377834 0.735019 0.000000 8 6 0 2.385890 1.391284 0.000000 9 1 0 3.285358 1.957635 0.000000 10 1 0 -0.749215 0.591493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348296 0.000000 3 C 2.455772 1.414637 0.000000 4 C 3.585267 2.617062 1.202855 0.000000 5 H 4.610679 3.679973 2.265709 1.062919 0.000000 6 H 2.091831 1.085170 2.131885 3.235513 4.259591 7 C 1.414637 2.455772 2.988674 3.841615 4.715644 8 C 2.617062 3.585267 3.841615 4.453862 5.159339 9 H 3.679973 4.610679 4.715644 5.159339 5.722894 10 H 1.085170 2.091831 3.410876 4.586188 5.631948 6 7 8 9 10 6 H 0.000000 7 C 3.410876 0.000000 8 C 4.586188 1.202855 0.000000 9 H 5.631948 2.265709 1.062919 0.000000 10 H 2.372003 2.131885 3.235513 4.259591 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674148 1.077894 2 6 0 -0.000000 -0.674148 1.077894 3 6 0 -0.000000 -1.494337 -0.074707 4 6 0 -0.000000 -2.226931 -1.028733 5 1 0 -0.000000 -2.861447 -1.881485 6 1 0 -0.000000 -1.186001 2.034763 7 6 0 0.000000 1.494337 -0.074707 8 6 0 0.000000 2.226931 -1.028733 9 1 0 0.000000 2.861447 -1.881485 10 1 0 0.000000 1.186001 2.034763 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3352883 2.4912589 1.8596667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.2917084263 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.53D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.14D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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) = -230.956502297 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0044 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 0.000001705 -0.000048110 0.000000000 2 6 0.000009137 0.000047265 0.000000000 3 6 -0.000044384 0.000013125 0.000000000 4 6 0.000035412 -0.000023047 -0.000000000 5 1 0.000010433 -0.000008445 -0.000000000 6 1 -0.000008954 -0.000007797 -0.000000000 7 6 -0.000045881 -0.000006091 0.000000000 8 6 0.000038555 0.000017284 -0.000000000 9 1 0.000011615 0.000006727 -0.000000000 10 1 -0.000007638 0.000009090 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048110 RMS 0.000020922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055145 RMS 0.000017647 Search for a local minimum. Step number 8 out of a maximum of 37 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 3 4 2 5 6 7 8 DE= -2.91D-07 DEPred=-3.16D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 3.11D-03 DXMaxT set to 1.73D-01 ITU= 0 1 1 0 -1 -1 1 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.03293 0.03293 Eigenvalues --- 0.03293 0.04178 0.04718 0.04718 0.04718 Eigenvalues --- 0.08906 0.12894 0.16000 0.20522 0.22000 Eigenvalues --- 0.28519 0.34190 0.34522 0.34813 0.34813 Eigenvalues --- 0.35608 0.62060 1.02325 1.04222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-1.47425774D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88777 0.11007 0.00216 Iteration 1 RMS(Cart)= 0.00019584 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54791 -0.00002 0.00004 -0.00007 -0.00003 2.54788 R2 2.67328 0.00001 -0.00002 0.00006 0.00004 2.67331 R3 2.05067 0.00001 -0.00001 0.00004 0.00004 2.05071 R4 2.67328 0.00001 -0.00002 0.00006 0.00004 2.67331 R5 2.05067 0.00001 -0.00001 0.00004 0.00004 2.05071 R6 2.27307 0.00006 0.00001 0.00004 0.00005 2.27312 R7 2.00863 0.00001 -0.00003 0.00008 0.00005 2.00867 R8 2.27307 0.00006 0.00001 0.00004 0.00005 2.27312 R9 2.00863 0.00001 -0.00003 0.00008 0.00005 2.00867 A1 2.18926 0.00001 0.00000 0.00003 0.00004 2.18930 A2 2.06199 -0.00000 0.00003 -0.00004 -0.00001 2.06198 A3 2.03193 -0.00001 -0.00003 0.00001 -0.00003 2.03190 A4 2.18926 0.00001 0.00000 0.00003 0.00004 2.18930 A5 2.06199 -0.00000 0.00003 -0.00004 -0.00001 2.06198 A6 2.03193 -0.00001 -0.00003 0.00001 -0.00003 2.03190 A7 3.17798 -0.00002 -0.00018 -0.00007 -0.00025 3.17773 A8 3.12644 -0.00000 0.00013 -0.00005 0.00008 3.12652 A9 3.17798 -0.00002 -0.00018 -0.00007 -0.00025 3.17773 A10 3.12644 -0.00000 0.00013 -0.00005 0.00008 3.12652 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-9.585005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3483 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4146 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4146 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2029 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.0629 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2029 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0629 -DE/DX = 0.0 ! ! A1 A(2,1,7) 125.4356 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.1434 -DE/DX = 0.0 ! ! A3 A(7,1,10) 116.421 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4356 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1434 -DE/DX = 0.0 ! ! A6 A(3,2,6) 116.421 -DE/DX = 0.0 ! ! A7 L(2,3,4,8,-1) 182.085 -DE/DX = 0.0 ! ! A8 L(3,4,5,9,-1) 179.1317 -DE/DX = 0.0 ! ! A9 L(1,7,8,4,-1) 182.085 -DE/DX = 0.0 ! ! A10 L(7,8,9,5,-1) 179.1317 -DE/DX = 0.0 ! ! A11 L(2,3,4,8,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(3,4,5,9,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(1,7,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(7,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164999 0.006851 0.000000 2 6 0 0.060254 -1.337371 0.000000 3 6 0 1.145654 -2.244622 0.000000 4 6 0 2.039884 -3.049118 0.000000 5 1 0 2.840766 -3.747963 -0.000000 6 1 0 -0.933488 -1.773341 0.000000 7 6 0 1.377834 0.735019 0.000000 8 6 0 2.385890 1.391284 0.000000 9 1 0 3.285358 1.957635 0.000000 10 1 0 -0.749215 0.591493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348296 0.000000 3 C 2.455772 1.414637 0.000000 4 C 3.585267 2.617062 1.202855 0.000000 5 H 4.610679 3.679973 2.265709 1.062919 0.000000 6 H 2.091831 1.085170 2.131885 3.235513 4.259591 7 C 1.414637 2.455772 2.988674 3.841615 4.715644 8 C 2.617062 3.585267 3.841615 4.453862 5.159339 9 H 3.679973 4.610679 4.715644 5.159339 5.722894 10 H 1.085170 2.091831 3.410876 4.586188 5.631948 6 7 8 9 10 6 H 0.000000 7 C 3.410876 0.000000 8 C 4.586188 1.202855 0.000000 9 H 5.631948 2.265709 1.062919 0.000000 10 H 2.372003 2.131885 3.235513 4.259591 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674148 1.077894 2 6 0 -0.000000 -0.674148 1.077894 3 6 0 -0.000000 -1.494337 -0.074707 4 6 0 -0.000000 -2.226931 -1.028733 5 1 0 -0.000000 -2.861447 -1.881485 6 1 0 -0.000000 -1.186001 2.034763 7 6 0 0.000000 1.494337 -0.074707 8 6 0 0.000000 2.226931 -1.028733 9 1 0 0.000000 2.861447 -1.881485 10 1 0 0.000000 1.186001 2.034763 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3352883 2.4912589 1.8596667 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.21471 -10.21393 -10.18607 -10.18606 -10.17911 Alpha occ. eigenvalues -- -10.17911 -0.83967 -0.77458 -0.74125 -0.65722 Alpha occ. eigenvalues -- -0.56869 -0.53255 -0.51499 -0.48505 -0.42477 Alpha occ. eigenvalues -- -0.37191 -0.31477 -0.29389 -0.29111 -0.24609 Alpha virt. eigenvalues -- -0.07114 -0.00815 0.01528 0.02102 0.03010 Alpha virt. eigenvalues -- 0.03328 0.03576 0.04177 0.05603 0.06571 Alpha virt. eigenvalues -- 0.07158 0.07556 0.08779 0.09629 0.10294 Alpha virt. eigenvalues -- 0.12526 0.12663 0.13101 0.15477 0.15967 Alpha virt. eigenvalues -- 0.16339 0.16381 0.17387 0.18849 0.19056 Alpha virt. eigenvalues -- 0.19722 0.20109 0.20479 0.21544 0.23400 Alpha virt. eigenvalues -- 0.24292 0.26690 0.28655 0.33944 0.37957 Alpha virt. eigenvalues -- 0.39902 0.42353 0.45598 0.46584 0.49275 Alpha virt. eigenvalues -- 0.50841 0.51484 0.52614 0.53713 0.54296 Alpha virt. eigenvalues -- 0.57053 0.57221 0.57636 0.61370 0.61385 Alpha virt. eigenvalues -- 0.61601 0.62049 0.64705 0.67345 0.67661 Alpha virt. eigenvalues -- 0.68013 0.69372 0.70932 0.71480 0.71976 Alpha virt. eigenvalues -- 0.72398 0.75470 0.79546 0.79812 0.81273 Alpha virt. eigenvalues -- 0.82564 0.84233 0.87690 0.90617 0.92850 Alpha virt. eigenvalues -- 0.93279 0.95238 0.96920 0.99655 1.06332 Alpha virt. eigenvalues -- 1.06384 1.07094 1.12685 1.13550 1.16058 Alpha virt. eigenvalues -- 1.20438 1.27561 1.31131 1.37340 1.38113 Alpha virt. eigenvalues -- 1.39866 1.41863 1.53239 1.55580 1.56118 Alpha virt. eigenvalues -- 1.57599 1.58417 1.72846 1.82265 1.99214 Alpha virt. eigenvalues -- 2.02414 2.03333 2.09532 2.11661 2.12978 Alpha virt. eigenvalues -- 2.16661 2.19106 2.36571 2.50706 2.59130 Alpha virt. eigenvalues -- 2.64406 2.65565 2.69428 2.70540 2.78197 Alpha virt. eigenvalues -- 2.82609 2.83915 2.92265 2.95063 2.95151 Alpha virt. eigenvalues -- 2.95775 2.97931 2.98611 2.99859 3.00520 Alpha virt. eigenvalues -- 3.08642 3.10480 3.12656 3.19313 3.20575 Alpha virt. eigenvalues -- 3.20841 3.21324 3.24443 3.25698 3.28315 Alpha virt. eigenvalues -- 3.32815 3.33137 3.37222 3.38468 3.39740 Alpha virt. eigenvalues -- 3.41417 3.42755 3.43981 3.46970 3.55755 Alpha virt. eigenvalues -- 3.57005 3.57025 3.60546 3.63870 3.66681 Alpha virt. eigenvalues -- 3.69136 3.72578 3.83100 3.83551 3.86154 Alpha virt. eigenvalues -- 3.89713 3.95400 3.95430 4.00136 4.18644 Alpha virt. eigenvalues -- 4.27511 4.80926 4.83193 4.97503 23.46199 Alpha virt. eigenvalues -- 23.60225 23.91594 24.19941 24.75003 24.76167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.740074 0.852653 -0.110334 -0.461435 -0.006748 -0.064894 2 C 0.852653 5.740074 0.572320 -0.526244 -0.012138 0.387284 3 C -0.110334 0.572320 4.938865 0.185041 -0.111393 -0.021201 4 C -0.461435 -0.526244 0.185041 6.447526 0.513796 0.003545 5 H -0.006748 -0.012138 -0.111393 0.513796 0.465425 -0.000055 6 H -0.064894 0.387284 -0.021201 0.003545 -0.000055 0.578627 7 C 0.572320 -0.110334 0.004067 0.056576 0.001891 0.015193 8 C -0.526244 -0.461435 0.056576 0.140614 0.002540 -0.003512 9 H -0.012138 -0.006748 0.001891 0.002540 -0.000001 0.000007 10 H 0.387284 -0.064894 0.015193 -0.003512 0.000007 -0.008331 7 8 9 10 1 C 0.572320 -0.526244 -0.012138 0.387284 2 C -0.110334 -0.461435 -0.006748 -0.064894 3 C 0.004067 0.056576 0.001891 0.015193 4 C 0.056576 0.140614 0.002540 -0.003512 5 H 0.001891 0.002540 -0.000001 0.000007 6 H 0.015193 -0.003512 0.000007 -0.008331 7 C 4.938865 0.185041 -0.111393 -0.021201 8 C 0.185041 6.447526 0.513796 0.003545 9 H -0.111393 0.513796 0.465425 -0.000055 10 H -0.021201 0.003545 -0.000055 0.578627 Mulliken charges: 1 1 C -0.370539 2 C -0.370539 3 C 0.468974 4 C -0.358447 5 H 0.146674 6 H 0.113338 7 C 0.468974 8 C -0.358447 9 H 0.146674 10 H 0.113338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.257201 2 C -0.257201 3 C 0.468974 4 C -0.211773 7 C 0.468974 8 C -0.211773 Electronic spatial extent (au): = 618.7002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1734 Tot= 0.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2903 YY= -31.3355 ZZ= -27.5651 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8933 YY= 1.0615 ZZ= 4.8319 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.3435 XYY= -0.0000 XXY= 0.0000 XXZ= 0.6852 XZZ= -0.0000 YZZ= -0.0000 YYZ= -19.5110 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.9821 YYYY= -578.2230 ZZZZ= -206.7856 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.0387 XXZZ= -52.8524 YYZZ= -82.4610 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.662917084263D+02 E-N=-8.682520195364D+02 KE= 2.299480943032D+02 Symmetry A1 KE= 1.128842231068D+02 Symmetry A2 KE= 2.261188787968D+00 Symmetry B1 KE= 4.432060034145D+00 Symmetry B2 KE= 1.103706223743D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H4\BESSELMAN\13-Sep-2 024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4 cis-hex ene-3-di-1,5-yne\\0,1\C,0.1649988442,0.0068506491,0.\C,0.060254311,-1. 3373708549,0.\C,1.1456538318,-2.2446224579,0.\C,2.0398843517,-3.049117 785,0.\H,2.8407656117,-3.747963412,0.\H,-0.933487542,-1.7733413635,0.\ C,1.3778336908,0.7350190539,0.\C,2.3858897073,1.3912842607,0.\H,3.2853 577083,1.9576351396,0.\H,-0.749214733,0.5914930098,0.\\Version=ES64L-G 16RevC.01\State=1-A1\HF=-230.9565023\RMSD=2.405e-09\RMSF=2.092e-05\Dip ole=-0.0680091,0.0052994,0.\Quadrupole=3.575468,0.8060832,-4.3815512,- 0.2171145,0.,0.\PG=C02V [SGV(C6H4)]\\@ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 3 minutes 5.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 5.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 13 10:59:06 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.chk" ---------------------------- C6H4 cis-hexene-3-di-1,5-yne ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1649988442,0.0068506491,0. C,0,0.060254311,-1.3373708549,0. C,0,1.1456538318,-2.2446224579,0. C,0,2.0398843517,-3.049117785,0. H,0,2.8407656117,-3.747963412,0. H,0,-0.933487542,-1.7733413635,0. C,0,1.3778336908,0.7350190539,0. C,0,2.3858897073,1.3912842607,0. H,0,3.2853577083,1.9576351396,0. H,0,-0.749214733,0.5914930098,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3483 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4146 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4146 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0852 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.2029 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0629 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.2029 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0629 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 125.4356 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 118.1434 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 116.421 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.4356 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.1434 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 116.421 calculate D2E/DX2 analytically ! ! A7 L(2,3,4,8,-1) 182.085 calculate D2E/DX2 analytically ! ! A8 L(3,4,5,9,-1) 179.1317 calculate D2E/DX2 analytically ! ! A9 L(1,7,8,4,-1) 182.085 calculate D2E/DX2 analytically ! ! A10 L(7,8,9,5,-1) 179.1317 calculate D2E/DX2 analytically ! ! A11 L(2,3,4,8,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(3,4,5,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A13 L(1,7,8,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(7,8,9,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.164999 0.006851 0.000000 2 6 0 0.060254 -1.337371 0.000000 3 6 0 1.145654 -2.244622 0.000000 4 6 0 2.039884 -3.049118 0.000000 5 1 0 2.840766 -3.747963 -0.000000 6 1 0 -0.933488 -1.773341 0.000000 7 6 0 1.377834 0.735019 0.000000 8 6 0 2.385890 1.391284 0.000000 9 1 0 3.285358 1.957635 0.000000 10 1 0 -0.749215 0.591493 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348296 0.000000 3 C 2.455772 1.414637 0.000000 4 C 3.585267 2.617062 1.202855 0.000000 5 H 4.610679 3.679973 2.265709 1.062919 0.000000 6 H 2.091831 1.085170 2.131885 3.235513 4.259591 7 C 1.414637 2.455772 2.988674 3.841615 4.715644 8 C 2.617062 3.585267 3.841615 4.453862 5.159339 9 H 3.679973 4.610679 4.715644 5.159339 5.722894 10 H 1.085170 2.091831 3.410876 4.586188 5.631948 6 7 8 9 10 6 H 0.000000 7 C 3.410876 0.000000 8 C 4.586188 1.202855 0.000000 9 H 5.631948 2.265709 1.062919 0.000000 10 H 2.372003 2.131885 3.235513 4.259591 0.000000 Stoichiometry C6H4 Framework group C2V[SGV(C6H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674148 1.077894 2 6 0 -0.000000 -0.674148 1.077894 3 6 0 -0.000000 -1.494337 -0.074707 4 6 0 -0.000000 -2.226931 -1.028733 5 1 0 -0.000000 -2.861447 -1.881485 6 1 0 -0.000000 -1.186001 2.034763 7 6 0 0.000000 1.494337 -0.074707 8 6 0 0.000000 2.226931 -1.028733 9 1 0 0.000000 2.861447 -1.881485 10 1 0 0.000000 1.186001 2.034763 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3352883 2.4912589 1.8596667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 73 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 73 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 186 basis functions, 284 primitive gaussians, 198 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 166.2917084263 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 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= 186 RedAO= T EigKep= 2.53D-06 NBF= 67 26 26 67 NBsUse= 185 1.00D-06 EigRej= 4.14D-07 NBFU= 67 26 26 66 Initial guess from the checkpoint file: "/scratch/webmo-1704971/147395/Gau-2862436.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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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) = -230.956502297 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 186 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 185 NOA= 20 NOB= 20 NVA= 165 NVB= 165 **** Warning!!: The largest alpha MO coefficient is 0.15042457D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.83D-14 5.56D-09 XBig12= 1.85D+02 1.21D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.83D-14 5.56D-09 XBig12= 6.20D+01 1.97D+00. 18 vectors produced by pass 2 Test12= 1.83D-14 5.56D-09 XBig12= 3.36D+00 3.73D-01. 18 vectors produced by pass 3 Test12= 1.83D-14 5.56D-09 XBig12= 3.62D-02 3.22D-02. 18 vectors produced by pass 4 Test12= 1.83D-14 5.56D-09 XBig12= 1.89D-04 2.13D-03. 18 vectors produced by pass 5 Test12= 1.83D-14 5.56D-09 XBig12= 6.18D-07 1.26D-04. 10 vectors produced by pass 6 Test12= 1.83D-14 5.56D-09 XBig12= 1.79D-09 7.78D-06. 4 vectors produced by pass 7 Test12= 1.83D-14 5.56D-09 XBig12= 3.92D-12 4.75D-07. 2 vectors produced by pass 8 Test12= 1.83D-14 5.56D-09 XBig12= 9.03D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 124 with 18 vectors. Isotropic polarizability for W= 0.000000 73.72 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 (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.21471 -10.21393 -10.18607 -10.18606 -10.17911 Alpha occ. eigenvalues -- -10.17911 -0.83967 -0.77458 -0.74125 -0.65722 Alpha occ. eigenvalues -- -0.56869 -0.53255 -0.51499 -0.48505 -0.42477 Alpha occ. eigenvalues -- -0.37191 -0.31477 -0.29389 -0.29111 -0.24609 Alpha virt. eigenvalues -- -0.07114 -0.00815 0.01528 0.02102 0.03010 Alpha virt. eigenvalues -- 0.03328 0.03576 0.04177 0.05603 0.06571 Alpha virt. eigenvalues -- 0.07158 0.07556 0.08779 0.09629 0.10294 Alpha virt. eigenvalues -- 0.12526 0.12663 0.13101 0.15477 0.15967 Alpha virt. eigenvalues -- 0.16339 0.16381 0.17387 0.18849 0.19056 Alpha virt. eigenvalues -- 0.19722 0.20109 0.20479 0.21544 0.23400 Alpha virt. eigenvalues -- 0.24292 0.26690 0.28655 0.33944 0.37957 Alpha virt. eigenvalues -- 0.39902 0.42353 0.45598 0.46584 0.49275 Alpha virt. eigenvalues -- 0.50841 0.51484 0.52614 0.53713 0.54296 Alpha virt. eigenvalues -- 0.57053 0.57221 0.57636 0.61370 0.61385 Alpha virt. eigenvalues -- 0.61601 0.62049 0.64705 0.67345 0.67661 Alpha virt. eigenvalues -- 0.68013 0.69372 0.70932 0.71480 0.71976 Alpha virt. eigenvalues -- 0.72398 0.75470 0.79546 0.79812 0.81273 Alpha virt. eigenvalues -- 0.82564 0.84233 0.87690 0.90617 0.92850 Alpha virt. eigenvalues -- 0.93279 0.95238 0.96920 0.99655 1.06332 Alpha virt. eigenvalues -- 1.06384 1.07094 1.12685 1.13550 1.16058 Alpha virt. eigenvalues -- 1.20438 1.27561 1.31131 1.37340 1.38113 Alpha virt. eigenvalues -- 1.39866 1.41863 1.53239 1.55580 1.56118 Alpha virt. eigenvalues -- 1.57599 1.58417 1.72846 1.82265 1.99214 Alpha virt. eigenvalues -- 2.02414 2.03333 2.09532 2.11661 2.12978 Alpha virt. eigenvalues -- 2.16661 2.19106 2.36571 2.50706 2.59130 Alpha virt. eigenvalues -- 2.64406 2.65565 2.69428 2.70540 2.78197 Alpha virt. eigenvalues -- 2.82609 2.83915 2.92265 2.95063 2.95151 Alpha virt. eigenvalues -- 2.95775 2.97931 2.98611 2.99859 3.00520 Alpha virt. eigenvalues -- 3.08642 3.10480 3.12656 3.19313 3.20575 Alpha virt. eigenvalues -- 3.20841 3.21324 3.24443 3.25698 3.28315 Alpha virt. eigenvalues -- 3.32815 3.33137 3.37222 3.38468 3.39740 Alpha virt. eigenvalues -- 3.41417 3.42755 3.43981 3.46970 3.55755 Alpha virt. eigenvalues -- 3.57005 3.57025 3.60546 3.63870 3.66681 Alpha virt. eigenvalues -- 3.69136 3.72578 3.83100 3.83552 3.86154 Alpha virt. eigenvalues -- 3.89713 3.95400 3.95430 4.00136 4.18644 Alpha virt. eigenvalues -- 4.27511 4.80926 4.83193 4.97503 23.46199 Alpha virt. eigenvalues -- 23.60225 23.91594 24.19941 24.75003 24.76167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.740074 0.852653 -0.110334 -0.461435 -0.006748 -0.064894 2 C 0.852653 5.740074 0.572320 -0.526244 -0.012138 0.387285 3 C -0.110334 0.572320 4.938865 0.185041 -0.111393 -0.021201 4 C -0.461435 -0.526244 0.185041 6.447526 0.513796 0.003545 5 H -0.006748 -0.012138 -0.111393 0.513796 0.465425 -0.000055 6 H -0.064894 0.387285 -0.021201 0.003545 -0.000055 0.578627 7 C 0.572320 -0.110334 0.004067 0.056576 0.001891 0.015193 8 C -0.526244 -0.461435 0.056576 0.140614 0.002540 -0.003512 9 H -0.012138 -0.006748 0.001891 0.002540 -0.000001 0.000007 10 H 0.387285 -0.064894 0.015193 -0.003512 0.000007 -0.008331 7 8 9 10 1 C 0.572320 -0.526244 -0.012138 0.387285 2 C -0.110334 -0.461435 -0.006748 -0.064894 3 C 0.004067 0.056576 0.001891 0.015193 4 C 0.056576 0.140614 0.002540 -0.003512 5 H 0.001891 0.002540 -0.000001 0.000007 6 H 0.015193 -0.003512 0.000007 -0.008331 7 C 4.938865 0.185041 -0.111393 -0.021201 8 C 0.185041 6.447526 0.513796 0.003545 9 H -0.111393 0.513796 0.465425 -0.000055 10 H -0.021201 0.003545 -0.000055 0.578627 Mulliken charges: 1 1 C -0.370539 2 C -0.370539 3 C 0.468974 4 C -0.358447 5 H 0.146674 6 H 0.113338 7 C 0.468974 8 C -0.358447 9 H 0.146674 10 H 0.113338 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.257201 2 C -0.257201 3 C 0.468974 4 C -0.211773 7 C 0.468974 8 C -0.211773 APT charges: 1 1 C 0.077823 2 C 0.077823 3 C -0.040708 4 C -0.307168 5 H 0.229207 6 H 0.040847 7 C -0.040708 8 C -0.307168 9 H 0.229207 10 H 0.040847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118669 2 C 0.118669 3 C -0.040708 4 C -0.077961 7 C -0.040708 8 C -0.077961 Electronic spatial extent (au): = 618.7002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1734 Tot= 0.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2903 YY= -31.3355 ZZ= -27.5651 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8933 YY= 1.0615 ZZ= 4.8319 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.3435 XYY= -0.0000 XXY= 0.0000 XXZ= 0.6852 XZZ= -0.0000 YZZ= 0.0000 YYZ= -19.5110 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.9821 YYYY= -578.2231 ZZZZ= -206.7856 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -121.0387 XXZZ= -52.8524 YYZZ= -82.4610 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.662917084263D+02 E-N=-8.682520180221D+02 KE= 2.299480937394D+02 Symmetry A1 KE= 1.128842228772D+02 Symmetry A2 KE= 2.261188749583D+00 Symmetry B1 KE= 4.432059935444D+00 Symmetry B2 KE= 1.103706221772D+02 Exact polarizability: 40.137 0.000 105.807 -0.000 -0.000 75.202 Approx polarizability: 57.075 0.000 173.293 -0.000 -0.000 129.937 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 --- -5.2449 -3.2882 -2.3377 -0.0006 -0.0005 -0.0002 Low frequencies --- 105.6311 220.2505 250.8838 Diagonal vibrational polarizability: 13.0657718 7.1668403 3.6328689 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 A1 A2 B2 Frequencies -- 105.6311 220.2505 250.8838 Red. masses -- 4.4493 3.6397 4.4535 Frc consts -- 0.0292 0.1040 0.1652 IR Inten -- 0.2190 0.0000 6.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 -0.21 -0.00 -0.00 0.00 -0.07 -0.15 2 6 -0.00 -0.00 0.11 0.21 -0.00 0.00 -0.00 -0.07 0.15 3 6 -0.00 0.11 0.04 0.21 0.00 0.00 -0.00 -0.17 0.24 4 6 0.00 0.33 -0.14 -0.17 0.00 0.00 0.00 0.20 -0.05 5 1 0.00 0.51 -0.27 -0.47 0.00 -0.00 0.00 0.46 -0.24 6 1 -0.00 -0.04 0.09 0.40 -0.00 0.00 -0.00 0.12 0.26 7 6 0.00 -0.11 0.04 -0.21 -0.00 -0.00 0.00 -0.17 -0.24 8 6 -0.00 -0.33 -0.14 0.17 0.00 0.00 -0.00 0.20 0.05 9 1 -0.00 -0.51 -0.27 0.47 0.00 -0.00 -0.00 0.46 0.24 10 1 0.00 0.04 0.09 -0.40 0.00 -0.00 -0.00 0.12 -0.26 4 5 6 B1 A1 A2 Frequencies -- 343.9159 444.7544 587.0581 Red. masses -- 2.8507 6.2627 4.3128 Frc consts -- 0.1987 0.7299 0.8757 IR Inten -- 25.0523 7.4752 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 0.00 -0.02 0.05 0.27 0.00 0.00 2 6 -0.06 -0.00 -0.00 -0.00 0.02 0.05 -0.27 0.00 0.00 3 6 0.26 0.00 -0.00 -0.00 0.42 -0.20 0.27 0.00 -0.00 4 6 -0.12 -0.00 0.00 0.00 -0.01 0.14 -0.05 -0.00 -0.00 5 1 -0.37 -0.00 0.00 0.00 -0.29 0.35 -0.24 -0.00 0.00 6 1 -0.53 0.00 -0.00 -0.00 -0.22 -0.09 -0.54 0.00 -0.00 7 6 0.26 0.00 0.00 0.00 -0.42 -0.20 -0.27 -0.00 -0.00 8 6 -0.12 -0.00 -0.00 -0.00 0.01 0.14 0.05 0.00 0.00 9 1 -0.37 -0.00 0.00 -0.00 0.29 0.35 0.24 0.00 0.00 10 1 -0.53 -0.00 -0.00 -0.00 0.22 -0.09 0.54 0.00 0.00 7 8 9 A2 B1 B2 Frequencies -- 635.1568 637.5716 662.4819 Red. masses -- 1.2774 1.2783 1.2779 Frc consts -- 0.3036 0.3061 0.3304 IR Inten -- 0.0000 95.2168 60.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.04 0.00 -0.00 0.04 -0.00 -0.00 0.00 0.04 -0.02 4 6 -0.10 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 -0.08 0.07 5 1 0.70 0.00 -0.00 0.70 -0.00 0.00 0.00 0.56 -0.41 6 1 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 7 6 -0.04 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.04 0.02 8 6 0.10 0.00 0.00 -0.10 -0.00 0.00 0.00 -0.08 -0.07 9 1 -0.70 -0.00 -0.00 0.70 -0.00 -0.00 -0.00 0.56 0.41 10 1 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 10 11 12 A1 B2 B1 Frequencies -- 664.9561 738.9498 767.5757 Red. masses -- 1.2630 6.1868 1.4657 Frc consts -- 0.3290 1.9904 0.5088 IR Inten -- 28.7325 5.6182 23.2540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.32 0.18 -0.12 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.32 -0.18 -0.12 -0.00 0.00 3 6 -0.00 0.03 -0.02 0.00 -0.26 0.03 0.08 0.00 -0.00 4 6 0.00 -0.08 0.06 -0.00 -0.09 -0.15 -0.01 0.00 0.00 5 1 -0.00 0.56 -0.42 -0.00 0.09 -0.30 -0.05 -0.00 0.00 6 1 -0.00 -0.01 -0.01 0.00 0.38 -0.14 0.69 -0.00 0.00 7 6 0.00 -0.03 -0.02 0.00 -0.26 -0.03 0.08 0.00 0.00 8 6 -0.00 0.08 0.06 0.00 -0.09 0.15 -0.01 0.00 -0.00 9 1 0.00 -0.56 -0.42 -0.00 0.09 0.30 -0.05 -0.00 -0.00 10 1 0.00 0.01 -0.01 0.00 0.38 0.14 0.69 -0.00 -0.00 13 14 15 A1 A2 B2 Frequencies -- 888.3361 971.6905 1034.9307 Red. masses -- 6.1232 1.2902 2.9376 Frc consts -- 2.8470 0.7177 1.8538 IR Inten -- 3.4080 0.0000 13.1049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.36 0.11 0.00 0.00 0.00 -0.04 0.23 2 6 0.00 -0.09 0.36 -0.11 -0.00 0.00 -0.00 -0.04 -0.23 3 6 -0.00 -0.07 -0.16 0.00 -0.00 -0.00 0.00 -0.02 0.11 4 6 0.00 -0.16 -0.20 0.00 -0.00 -0.00 0.00 0.09 0.11 5 1 -0.00 -0.22 -0.18 -0.01 -0.00 -0.00 -0.00 0.12 0.10 6 1 -0.00 -0.37 0.23 0.70 -0.00 0.00 0.00 -0.44 -0.44 7 6 0.00 0.07 -0.16 -0.00 0.00 0.00 0.00 -0.02 -0.11 8 6 -0.00 0.16 -0.20 -0.00 -0.00 -0.00 -0.00 0.09 -0.11 9 1 0.00 0.22 -0.18 0.01 -0.00 -0.00 -0.00 0.12 -0.10 10 1 0.00 0.37 0.23 -0.70 0.00 -0.00 -0.00 -0.44 0.44 16 17 18 A1 B2 A1 Frequencies -- 1246.4622 1423.6749 1624.3236 Red. masses -- 1.1065 1.4741 6.6194 Frc consts -- 1.0129 1.7603 10.2899 IR Inten -- 0.1035 2.4044 3.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.02 0.00 -0.09 0.11 -0.00 0.49 -0.08 2 6 -0.00 0.05 0.02 -0.00 -0.09 -0.11 0.00 -0.49 -0.08 3 6 -0.00 0.02 -0.03 -0.00 0.01 -0.01 0.00 0.03 -0.02 4 6 0.00 -0.02 -0.02 0.00 0.02 0.03 -0.00 0.03 0.05 5 1 0.00 -0.03 -0.02 0.00 0.02 0.04 -0.00 0.03 0.09 6 1 0.00 0.62 0.32 0.00 0.64 0.27 -0.00 0.29 0.39 7 6 0.00 -0.02 -0.03 -0.00 0.01 0.01 -0.00 -0.03 -0.02 8 6 -0.00 0.02 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.05 9 1 0.00 0.03 -0.02 0.00 0.02 -0.04 -0.00 -0.03 0.09 10 1 -0.00 -0.62 0.32 0.00 0.64 -0.27 0.00 -0.29 0.39 19 20 21 A1 B2 B2 Frequencies -- 2178.7549 2197.1700 3146.6347 Red. masses -- 6.1263 6.1422 1.0829 Frc consts -- 17.1343 17.4703 6.3173 IR Inten -- 0.7027 0.7661 1.8526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.05 0.00 -0.04 0.06 -0.00 0.03 0.05 2 6 -0.00 -0.03 -0.05 -0.00 -0.04 -0.06 0.00 0.03 -0.05 3 6 -0.00 0.24 0.31 -0.00 0.24 0.31 0.00 -0.00 -0.00 4 6 0.00 -0.17 -0.22 0.00 -0.17 -0.22 0.00 0.00 0.00 5 1 -0.00 -0.31 -0.41 0.00 -0.31 -0.41 0.00 0.00 0.00 6 1 0.00 -0.01 -0.04 0.00 0.01 -0.02 -0.00 -0.33 0.62 7 6 0.00 -0.24 0.31 -0.00 0.24 -0.31 -0.00 -0.00 0.00 8 6 -0.00 0.17 -0.22 0.00 -0.17 0.22 -0.00 0.00 -0.00 9 1 -0.00 0.31 -0.41 0.00 -0.31 0.41 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.04 0.00 0.01 0.02 0.00 -0.33 -0.62 22 23 24 A1 B2 A1 Frequencies -- 3162.1911 3460.8046 3461.0476 Red. masses -- 1.0925 1.1576 1.1567 Frc consts -- 6.4365 8.1690 8.1634 IR Inten -- 5.7202 81.1575 72.6081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.03 -0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 0.01 0.02 4 6 -0.00 0.00 -0.00 0.00 -0.05 -0.06 -0.00 -0.05 -0.06 5 1 -0.00 0.00 -0.00 0.00 0.42 0.56 0.00 0.42 0.56 6 1 -0.00 -0.33 0.62 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.02 8 6 -0.00 -0.00 -0.00 0.00 -0.05 0.06 -0.00 0.05 -0.06 9 1 -0.00 -0.00 -0.00 -0.00 0.42 -0.56 0.00 -0.42 0.56 10 1 -0.00 0.33 0.62 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 76.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 246.035483 724.429408 970.464891 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.35204 0.11956 0.08925 Rotational constants (GHZ): 7.33529 2.49126 1.85967 Zero-point vibrational energy 184555.1 (Joules/Mol) 44.10973 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 151.98 316.89 360.97 494.82 639.90 (Kelvin) 844.65 913.85 917.32 953.16 956.72 1063.18 1104.37 1278.12 1398.05 1489.03 1793.38 2048.35 2337.04 3134.74 3161.24 4527.31 4549.69 4979.33 4979.68 Zero-point correction= 0.070293 (Hartree/Particle) Thermal correction to Energy= 0.076547 Thermal correction to Enthalpy= 0.077491 Thermal correction to Gibbs Free Energy= 0.041354 Sum of electronic and zero-point Energies= -230.886209 Sum of electronic and thermal Energies= -230.879956 Sum of electronic and thermal Enthalpies= -230.879012 Sum of electronic and thermal Free Energies= -230.915149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.034 22.272 76.057 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.273 Vibrational 46.256 16.310 11.883 Vibration 1 0.605 1.945 3.348 Vibration 2 0.647 1.810 1.957 Vibration 3 0.663 1.761 1.724 Vibration 4 0.723 1.588 1.194 Vibration 5 0.804 1.372 0.812 Vibration 6 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.952096D-19 -19.021319 -43.798206 Total V=0 0.204805D+14 13.311341 30.650495 Vib (Bot) 0.490835D-31 -31.309064 -72.091785 Vib (Bot) 1 0.194070D+01 0.287958 0.663047 Vib (Bot) 2 0.897990D+00 -0.046729 -0.107597 Vib (Bot) 3 0.777610D+00 -0.109238 -0.251531 Vib (Bot) 4 0.538572D+00 -0.268756 -0.618834 Vib (Bot) 5 0.387213D+00 -0.412050 -0.948779 Vib (Bot) 6 0.257732D+00 -0.588832 -1.355837 Vib (V=0) 0.105583D+02 1.023596 2.356917 Vib (V=0) 1 0.250407D+01 0.398647 0.917918 Vib (V=0) 2 0.152781D+01 0.184068 0.423833 Vib (V=0) 3 0.142449D+01 0.153659 0.353812 Vib (V=0) 4 0.123489D+01 0.091627 0.210980 Vib (V=0) 5 0.113240D+01 0.054001 0.124342 Vib (V=0) 6 0.106252D+01 0.026336 0.060641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260581D+08 7.415943 17.075839 Rotational 0.744393D+05 4.871802 11.217740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001710 -0.000048119 0.000000000 2 6 0.000009143 0.000047273 0.000000000 3 6 -0.000044393 0.000013130 -0.000000000 4 6 0.000035408 -0.000023041 0.000000000 5 1 0.000010432 -0.000008446 0.000000000 6 1 -0.000008943 -0.000007793 -0.000000000 7 6 -0.000045891 -0.000006094 0.000000000 8 6 0.000038549 0.000017278 -0.000000000 9 1 0.000011615 0.000006728 -0.000000000 10 1 -0.000007628 0.000009085 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048119 RMS 0.000020924 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055137 RMS 0.000017645 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 --- 0.02699 0.03235 0.03252 0.04138 0.04164 Eigenvalues --- 0.04195 0.05016 0.07529 0.07845 0.08574 Eigenvalues --- 0.08878 0.12314 0.12482 0.16252 0.16335 Eigenvalues --- 0.34926 0.35231 0.37137 0.40012 0.40944 Eigenvalues --- 0.40953 0.57622 1.06347 1.06398 Angle between quadratic step and forces= 57.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014043 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.70D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54791 -0.00002 0.00000 -0.00005 -0.00005 2.54786 R2 2.67328 0.00001 0.00000 0.00003 0.00003 2.67331 R3 2.05067 0.00001 0.00000 0.00003 0.00003 2.05071 R4 2.67328 0.00001 0.00000 0.00003 0.00003 2.67331 R5 2.05067 0.00001 0.00000 0.00003 0.00003 2.05071 R6 2.27307 0.00006 0.00000 0.00005 0.00005 2.27312 R7 2.00863 0.00001 0.00000 0.00003 0.00003 2.00866 R8 2.27307 0.00006 0.00000 0.00005 0.00005 2.27312 R9 2.00863 0.00001 0.00000 0.00003 0.00003 2.00866 A1 2.18926 0.00001 0.00000 0.00005 0.00005 2.18932 A2 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 A3 2.03193 -0.00001 0.00000 -0.00005 -0.00005 2.03188 A4 2.18926 0.00001 0.00000 0.00005 0.00005 2.18932 A5 2.06199 -0.00000 0.00000 -0.00000 -0.00000 2.06199 A6 2.03193 -0.00001 0.00000 -0.00005 -0.00005 2.03188 A7 3.17798 -0.00002 0.00000 -0.00022 -0.00022 3.17776 A8 3.12644 -0.00000 0.00000 0.00008 0.00008 3.12652 A9 3.17798 -0.00002 0.00000 -0.00022 -0.00022 3.17776 A10 3.12644 -0.00000 0.00000 0.00008 0.00008 3.12652 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-9.272403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3483 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4146 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0852 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4146 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0852 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2029 -DE/DX = 0.0001 ! ! R7 R(4,5) 1.0629 -DE/DX = 0.0 ! ! R8 R(7,8) 1.2029 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0629 -DE/DX = 0.0 ! ! A1 A(2,1,7) 125.4356 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.1434 -DE/DX = 0.0 ! ! A3 A(7,1,10) 116.421 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4356 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.1434 -DE/DX = 0.0 ! ! A6 A(3,2,6) 116.421 -DE/DX = 0.0 ! ! A7 L(2,3,4,8,-1) 182.085 -DE/DX = 0.0 ! ! A8 L(3,4,5,9,-1) 179.1317 -DE/DX = 0.0 ! ! A9 L(1,7,8,4,-1) 182.085 -DE/DX = 0.0 ! ! A10 L(7,8,9,5,-1) 179.1317 -DE/DX = 0.0 ! ! A11 L(2,3,4,8,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(3,4,5,9,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(1,7,8,4,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(7,8,9,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.682157D-01 0.173387D+00 0.578357D+00 x -0.680095D-01 -0.172863D+00 -0.576609D+00 y 0.529944D-02 0.134698D-01 0.449306D-01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.737152D+02 0.109235D+02 0.121540D+02 aniso 0.569148D+02 0.843390D+01 0.938398D+01 xx 0.753863D+02 0.111711D+02 0.124295D+02 yx 0.237041D+01 0.351258D+00 0.390828D+00 yy 0.105622D+03 0.156515D+02 0.174147D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.401375D+02 0.594776D+01 0.661778D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00288447 0.03701740 -0.30985459 6 -0.19505401 -2.50319310 -0.30985459 6 -0.31546294 -4.04844105 -2.48795393 6 -0.42301245 -5.42865973 -4.29080273 1 -0.51616342 -6.62409717 -5.90227007 1 -0.27019734 -3.46753250 1.49836677 6 0.12329340 1.58226535 -2.48795393 6 0.23084291 2.96248402 -4.29080273 1 0.32399388 4.15792147 -5.90227007 1 0.07802780 1.00135680 1.49836677 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.682157D-01 0.173387D+00 0.578357D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.682157D-01 0.173387D+00 0.578357D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.737152D+02 0.109235D+02 0.121540D+02 aniso 0.569148D+02 0.843390D+01 0.938398D+01 xx 0.405338D+02 0.600649D+01 0.668312D+01 yx 0.508619D+01 0.753696D+00 0.838599D+00 yy 0.105410D+03 0.156202D+02 0.173798D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.752016D+02 0.111437D+02 0.123991D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H4\BESSELMAN\13-Sep-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C6H4 cis-hexene-3-di-1,5-yne\\0,1\C,0.1649988442,0.0068506 491,0.\C,0.060254311,-1.3373708549,0.\C,1.1456538318,-2.2446224579,0.\ C,2.0398843517,-3.049117785,0.\H,2.8407656117,-3.747963412,0.\H,-0.933 487542,-1.7733413635,0.\C,1.3778336908,0.7350190539,0.\C,2.3858897073, 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DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 13 11:01:57 2024.